Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_methanol.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_methanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-30031.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= 30033. 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=methanol) ---------------------------------------------------------------------- 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=3,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 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=3,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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 = 0.01034 SCF Done: E(RwB97XD) = -1794.99576983 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08844 -24.85636 -24.84735 -19.27850 -14.55652 Alpha occ. eigenvalues -- -14.49448 -14.46449 -14.46218 -14.45673 -10.40413 Alpha occ. eigenvalues -- -10.40034 -10.38823 -10.37838 -10.37798 -10.35949 Alpha occ. eigenvalues -- -10.35649 -10.35506 -10.35250 -10.35098 -10.34161 Alpha occ. eigenvalues -- -10.33695 -10.33068 -10.33010 -10.32922 -10.32424 Alpha occ. eigenvalues -- -10.32179 -10.32157 -10.31982 -10.31756 -10.31432 Alpha occ. eigenvalues -- -10.29157 -8.10795 -6.05700 -6.05335 -6.05033 Alpha occ. eigenvalues -- -1.34215 -1.33845 -1.20265 -1.14509 -1.08308 Alpha occ. eigenvalues -- -1.02169 -1.01948 -0.98465 -0.98364 -0.95867 Alpha occ. eigenvalues -- -0.92930 -0.91049 -0.90157 -0.87433 -0.86805 Alpha occ. eigenvalues -- -0.86656 -0.84660 -0.82989 -0.77255 -0.75523 Alpha occ. eigenvalues -- -0.73730 -0.73611 -0.73438 -0.72358 -0.70383 Alpha occ. eigenvalues -- -0.69696 -0.68366 -0.66119 -0.65489 -0.64133 Alpha occ. eigenvalues -- -0.63563 -0.63145 -0.61362 -0.61039 -0.59123 Alpha occ. eigenvalues -- -0.58677 -0.57774 -0.56984 -0.56616 -0.56106 Alpha occ. eigenvalues -- -0.55629 -0.54813 -0.53984 -0.53730 -0.53109 Alpha occ. eigenvalues -- -0.52640 -0.52399 -0.52197 -0.51927 -0.51257 Alpha occ. eigenvalues -- -0.50270 -0.49433 -0.49019 -0.47964 -0.47636 Alpha occ. eigenvalues -- -0.46551 -0.46297 -0.45782 -0.45384 -0.45041 Alpha occ. eigenvalues -- -0.44878 -0.44577 -0.44327 -0.44074 -0.43229 Alpha occ. eigenvalues -- -0.42300 -0.41330 -0.38870 -0.38082 -0.37795 Alpha occ. eigenvalues -- -0.37609 -0.36375 -0.35837 -0.35401 -0.34935 Alpha occ. eigenvalues -- -0.34156 -0.32654 -0.30305 Alpha virt. eigenvalues -- -0.00103 0.03778 0.05149 0.05351 0.06251 Alpha virt. eigenvalues -- 0.06841 0.08434 0.10498 0.11046 0.11705 Alpha virt. eigenvalues -- 0.15657 0.16255 0.17423 0.18119 0.18198 Alpha virt. eigenvalues -- 0.19842 0.20239 0.20709 0.21187 0.22269 Alpha virt. eigenvalues -- 0.22324 0.22858 0.23009 0.23383 0.24297 Alpha virt. eigenvalues -- 0.24760 0.24950 0.25103 0.25884 0.26089 Alpha virt. eigenvalues -- 0.26564 0.27319 0.27867 0.28307 0.28809 Alpha virt. eigenvalues -- 0.29306 0.29717 0.29966 0.31151 0.32203 Alpha virt. eigenvalues -- 0.32869 0.33024 0.33580 0.34595 0.34945 Alpha virt. eigenvalues -- 0.36521 0.37539 0.37966 0.38010 0.39829 Alpha virt. eigenvalues -- 0.40473 0.41055 0.42167 0.43046 0.44491 Alpha virt. eigenvalues -- 0.45411 0.45798 0.46623 0.47818 0.48074 Alpha virt. eigenvalues -- 0.51130 0.51563 0.51906 0.53101 0.56132 Alpha virt. eigenvalues -- 0.56375 0.57649 0.57809 0.58600 0.59570 Alpha virt. eigenvalues -- 0.59674 0.59907 0.60352 0.60867 0.61897 Alpha virt. eigenvalues -- 0.62047 0.62590 0.62752 0.62930 0.64022 Alpha virt. eigenvalues -- 0.64348 0.65078 0.65407 0.66130 0.66210 Alpha virt. eigenvalues -- 0.66423 0.66706 0.67166 0.67468 0.67926 Alpha virt. eigenvalues -- 0.68813 0.68998 0.69778 0.69939 0.70919 Alpha virt. eigenvalues -- 0.71356 0.72720 0.73059 0.73092 0.73416 Alpha virt. eigenvalues -- 0.73931 0.74285 0.74435 0.74725 0.75841 Alpha virt. eigenvalues -- 0.76567 0.77861 0.78728 0.79660 0.80354 Alpha virt. eigenvalues -- 0.80577 0.81639 0.82495 0.82836 0.83922 Alpha virt. eigenvalues -- 0.84608 0.85304 0.86176 0.86534 0.86947 Alpha virt. eigenvalues -- 0.87154 0.87672 0.88026 0.88728 0.89173 Alpha virt. eigenvalues -- 0.89531 0.90438 0.90709 0.91182 0.91699 Alpha virt. eigenvalues -- 0.91934 0.92331 0.92407 0.93687 0.94247 Alpha virt. eigenvalues -- 0.94832 0.94927 0.95951 0.96248 0.96308 Alpha virt. eigenvalues -- 0.97079 0.97488 0.98097 0.98645 0.99384 Alpha virt. eigenvalues -- 1.00349 1.01307 1.01746 1.03013 1.03705 Alpha virt. eigenvalues -- 1.03802 1.04635 1.06121 1.06372 1.06964 Alpha virt. eigenvalues -- 1.07501 1.07951 1.08460 1.09952 1.10583 Alpha virt. eigenvalues -- 1.12016 1.12631 1.13116 1.15284 1.16717 Alpha virt. eigenvalues -- 1.17907 1.19460 1.20308 1.21348 1.21853 Alpha virt. eigenvalues -- 1.23198 1.23628 1.24749 1.24898 1.25902 Alpha virt. eigenvalues -- 1.26962 1.27652 1.29219 1.29866 1.30252 Alpha virt. eigenvalues -- 1.31105 1.31216 1.32152 1.33760 1.35120 Alpha virt. eigenvalues -- 1.35915 1.36908 1.37399 1.39063 1.39447 Alpha virt. eigenvalues -- 1.40195 1.40934 1.42739 1.43492 1.44186 Alpha virt. eigenvalues -- 1.44848 1.45203 1.45476 1.46075 1.46352 Alpha virt. eigenvalues -- 1.46615 1.47216 1.47729 1.48254 1.49542 Alpha virt. eigenvalues -- 1.51076 1.51341 1.51717 1.52730 1.53522 Alpha virt. eigenvalues -- 1.54208 1.55784 1.56549 1.57292 1.58407 Alpha virt. eigenvalues -- 1.59931 1.60036 1.60112 1.61491 1.62315 Alpha virt. eigenvalues -- 1.65215 1.67277 1.68744 1.70843 1.71333 Alpha virt. eigenvalues -- 1.72728 1.74013 1.75788 1.76871 1.78586 Alpha virt. eigenvalues -- 1.80365 1.81441 1.83177 1.83487 1.83698 Alpha virt. eigenvalues -- 1.84698 1.85295 1.85497 1.86759 1.87879 Alpha virt. eigenvalues -- 1.88501 1.88843 1.89297 1.89827 1.90208 Alpha virt. eigenvalues -- 1.90436 1.91489 1.93158 1.93901 1.94541 Alpha virt. eigenvalues -- 1.95523 1.96803 1.97247 1.98416 1.99770 Alpha virt. eigenvalues -- 2.00084 2.00730 2.01045 2.01438 2.01716 Alpha virt. eigenvalues -- 2.01959 2.02486 2.03581 2.04233 2.04928 Alpha virt. eigenvalues -- 2.05094 2.05981 2.06543 2.07023 2.08359 Alpha virt. eigenvalues -- 2.09193 2.09407 2.10386 2.12250 2.13606 Alpha virt. eigenvalues -- 2.13882 2.14545 2.14838 2.15086 2.16617 Alpha virt. eigenvalues -- 2.17354 2.17995 2.18865 2.19300 2.20267 Alpha virt. eigenvalues -- 2.20783 2.21379 2.23236 2.23779 2.24622 Alpha virt. eigenvalues -- 2.26390 2.27119 2.29302 2.30256 2.31090 Alpha virt. eigenvalues -- 2.32093 2.32937 2.33211 2.33934 2.34456 Alpha virt. eigenvalues -- 2.35601 2.35897 2.36383 2.36993 2.37762 Alpha virt. eigenvalues -- 2.38522 2.39336 2.39716 2.41211 2.41643 Alpha virt. eigenvalues -- 2.43565 2.43887 2.44124 2.45621 2.46268 Alpha virt. eigenvalues -- 2.47451 2.48404 2.48561 2.49440 2.49874 Alpha virt. eigenvalues -- 2.50777 2.52610 2.53738 2.54219 2.55036 Alpha virt. eigenvalues -- 2.56328 2.57296 2.57528 2.58319 2.58827 Alpha virt. eigenvalues -- 2.59182 2.60963 2.61928 2.62416 2.64120 Alpha virt. eigenvalues -- 2.64893 2.65658 2.66369 2.66552 2.67102 Alpha virt. eigenvalues -- 2.67418 2.67981 2.68531 2.69677 2.70121 Alpha virt. eigenvalues -- 2.70434 2.72602 2.73218 2.74515 2.74559 Alpha virt. eigenvalues -- 2.75618 2.77194 2.77704 2.78159 2.78495 Alpha virt. eigenvalues -- 2.80457 2.81677 2.83170 2.84187 2.84758 Alpha virt. eigenvalues -- 2.85575 2.86692 2.88048 2.88696 2.90587 Alpha virt. eigenvalues -- 2.91751 2.91866 2.92930 2.94873 2.97418 Alpha virt. eigenvalues -- 2.98354 3.00028 3.00196 3.02079 3.03467 Alpha virt. eigenvalues -- 3.05858 3.06537 3.10429 3.13460 3.13936 Alpha virt. eigenvalues -- 3.14478 3.15685 3.17790 3.19172 3.21497 Alpha virt. eigenvalues -- 3.22525 3.26577 3.27928 3.28113 3.28643 Alpha virt. eigenvalues -- 3.32859 3.34271 3.34885 3.39604 3.40788 Alpha virt. eigenvalues -- 3.44719 3.45044 3.47669 3.48962 3.54826 Alpha virt. eigenvalues -- 3.55742 3.56406 3.56944 3.58904 3.60912 Alpha virt. eigenvalues -- 3.62881 3.64911 3.66058 3.87438 3.89184 Alpha virt. eigenvalues -- 3.92918 4.04952 4.11850 4.14376 4.17281 Alpha virt. eigenvalues -- 4.17528 4.19020 4.22846 4.24131 4.24218 Alpha virt. eigenvalues -- 4.26334 4.27583 4.32097 4.36661 4.40741 Alpha virt. eigenvalues -- 4.45367 4.45728 4.50516 4.51404 4.52739 Alpha virt. eigenvalues -- 4.53095 4.57472 4.61402 4.69166 4.72671 Alpha virt. eigenvalues -- 4.72971 4.85283 4.95212 4.99833 5.41002 Alpha virt. eigenvalues -- 5.80873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.341512 -0.000072 -0.000000 0.000012 0.000026 -0.084873 2 F -0.000072 9.110724 -0.000001 0.000014 -0.001052 -0.000000 3 F -0.000000 -0.000001 9.088171 0.000000 -0.000000 -0.000000 4 O 0.000012 0.000014 0.000000 8.223238 -0.004833 0.003418 5 N 0.000026 -0.001052 -0.000000 -0.004833 6.732879 0.000018 6 N -0.084873 -0.000000 -0.000000 0.003418 0.000018 6.861004 7 N -0.000002 -0.000005 -0.000000 -0.014248 0.268816 0.000002 8 N 0.000000 0.000012 -0.000000 -0.000011 -0.077224 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002318 0.000860 0.000000 0.225135 -0.040826 -0.003004 11 C -0.058900 -0.005588 -0.000000 -0.062894 0.003543 -0.062560 12 C 0.002658 -0.001776 -0.000000 -0.043488 0.234940 -0.003853 13 C -0.000189 -0.058077 0.000025 -0.056366 -0.010933 0.000057 14 C 0.002875 0.000083 -0.000000 -0.002813 -0.000082 -0.005362 15 C 0.308668 -0.000025 0.000000 -0.003200 0.000346 0.459716 16 C -0.000058 0.270434 0.003216 0.002972 -0.000235 -0.000002 17 C 0.000004 0.002830 0.003107 -0.006228 0.000627 0.000003 18 C -0.081107 -0.000000 -0.000000 0.000320 -0.000004 0.440331 19 C -0.000001 -0.037319 -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 0.393405 -0.000000 22 C 0.315443 0.000000 0.000000 -0.000012 -0.000001 -0.111148 23 C -0.000000 0.002525 0.286165 -0.000015 0.000020 0.000000 24 C 0.003276 0.000000 -0.000000 0.000023 -0.000000 -0.067527 25 C 0.000000 -0.000001 0.000000 0.000179 -0.113047 -0.000000 26 C 0.000198 0.000000 0.000000 0.000000 0.000000 0.004392 27 C 0.000138 -0.000000 0.000000 -0.000119 0.000000 -0.006962 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 -0.001446 0.012129 0.000000 0.003029 -0.000006 0.003656 33 H -0.001695 0.000168 0.000000 -0.000400 -0.035527 0.002242 34 H 0.001537 0.010768 0.000000 0.003335 -0.032219 0.000185 35 H 0.000204 -0.000001 -0.000000 0.007346 -0.000002 0.007043 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 0.292942 -0.007285 0.000012 39 H 0.000000 -0.000017 -0.000019 0.019830 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 0.001339 -0.000000 0.000000 -0.039934 -0.000000 43 H -0.027145 0.000000 -0.000000 -0.000000 0.000000 0.003660 44 H 0.000000 -0.000000 0.000000 0.000003 0.004581 -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 0.016433 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 -0.002318 -0.058900 0.002658 2 F -0.000005 0.000012 0.000000 0.000860 -0.005588 -0.001776 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.014248 -0.000011 -0.000000 0.225135 -0.062894 -0.043488 5 N 0.268816 -0.077224 0.000000 -0.040826 0.003543 0.234940 6 N 0.000002 0.000000 -0.000000 -0.003004 -0.062560 -0.003853 7 N 6.815539 -0.065666 -0.000000 -0.000765 0.000049 -0.054580 8 N -0.065666 6.740514 0.000000 -0.000126 0.000000 0.005233 9 N -0.000000 0.000000 6.694751 -0.000000 0.000000 0.000000 10 C -0.000765 -0.000126 -0.000000 4.914358 0.355546 0.340531 11 C 0.000049 0.000000 0.000000 0.355546 5.115182 -0.051585 12 C -0.054580 0.005233 0.000000 0.340531 -0.051585 5.028223 13 C -0.001038 -0.000661 -0.000000 0.285091 -0.066500 -0.068070 14 C -0.000001 -0.000000 -0.000000 -0.044116 0.353608 0.004915 15 C -0.000017 0.000000 0.000000 -0.040232 0.321067 -0.007602 16 C 0.000032 -0.000183 0.000000 -0.050222 0.000070 -0.004936 17 C 0.000773 -0.000132 -0.000000 -0.041225 -0.003333 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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 0.459644 -0.000000 0.001697 -0.000009 -0.000001 0.000000 44 H -0.000000 0.490834 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001697 -0.000000 0.528143 -0.000117 -0.003643 0.000013 46 H -0.000009 -0.000000 -0.000117 0.518588 0.000012 -0.003732 47 H -0.000001 0.000000 -0.003643 0.000012 0.508780 -0.000118 48 H 0.000000 0.000000 0.000013 -0.003732 -0.000118 0.510958 Mulliken charges: 1 1 S 0.280377 2 F -0.307711 3 F -0.301809 4 O -0.588258 5 N -0.276017 6 N -0.457502 7 N -0.326487 8 N -0.511190 9 N -0.517700 10 C 0.244283 11 C -0.131334 12 C -0.106896 13 C -0.006503 14 C -0.358993 15 C 0.046539 16 C 0.337652 17 C -0.150119 18 C 0.245883 19 C -0.246286 20 C -0.194669 21 C 0.261706 22 C -0.382449 23 C 0.368118 24 C 0.068039 25 C 0.201539 26 C -0.160216 27 C -0.149920 28 C -0.122314 29 C -0.117950 30 C 0.044485 31 C 0.267448 32 H 0.150409 33 H 0.188570 34 H 0.177064 35 H 0.152804 36 H 0.134682 37 H 0.138774 38 H 0.347902 39 H 0.160129 40 H 0.182007 41 H 0.166989 42 H 0.202435 43 H 0.201862 44 H 0.176590 45 H 0.157492 46 H 0.163372 47 H 0.174328 48 H 0.172846 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.280377 2 F -0.307711 3 F -0.301809 4 O -0.240356 5 N -0.276017 6 N -0.457502 7 N -0.326487 8 N -0.511190 9 N -0.517700 10 C 0.244283 11 C 0.019075 12 C 0.258738 13 C -0.006503 14 C 0.067267 15 C 0.046539 16 C 0.337652 17 C 0.010010 18 C 0.245883 19 C -0.064278 20 C -0.027680 21 C 0.464141 22 C -0.180587 23 C 0.368118 24 C 0.068039 25 C 0.378129 26 C -0.002725 27 C 0.013452 28 C 0.052014 29 C 0.054897 30 C 0.044485 31 C 0.267448 Electronic spatial extent (au): = 17233.8517 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8855 Y= -3.4365 Z= 5.3588 Tot= 8.0246 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.2121 YY= -189.7560 ZZ= -165.7248 XY= -5.4537 XZ= 26.3355 YZ= -6.2898 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3144 YY= 12.1416 ZZ= 36.1729 XY= -5.4537 XZ= 26.3355 YZ= -6.2898 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -587.8623 YYY= 10.7217 ZZZ= -38.5088 XYY= 10.7523 XXY= -157.5072 XXZ= 225.3523 XZZ= -30.5380 YZZ= 13.6191 YYZ= -34.5707 XYZ= 21.2921 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25292.6504 YYYY= -2850.5423 ZZZZ= -1918.4338 XXXY= -736.2296 XXXZ= 1656.1730 YYYX= 371.6927 YYYZ= 88.8441 ZZZX= 51.3963 ZZZY= 174.5348 XXYY= -3856.1755 XXZZ= -3361.5247 YYZZ= -787.7335 XXYZ= 101.2105 YYXZ= 62.5157 ZZXY= -35.7583 N-N= 3.106675859423D+03 E-N=-1.041398042504D+04 KE= 1.781681995792D+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 0.001115953 0.000505535 -0.001366645 2 9 -0.000389812 0.000007331 -0.001771479 3 9 -0.002441968 -0.000230731 -0.000642321 4 8 0.001328799 0.001307563 -0.001836586 5 7 -0.002161450 0.000952243 0.000814332 6 7 0.000933786 0.000313973 -0.001861765 7 7 -0.000925367 0.001320160 0.000342877 8 7 -0.000413341 0.001286703 -0.001191556 9 7 0.001308812 0.000468511 -0.000633684 10 6 -0.001325065 -0.000800585 0.002138525 11 6 -0.000498676 0.000008283 0.000524013 12 6 0.000317541 -0.001264635 0.000829712 13 6 0.000280428 0.000156243 -0.000555656 14 6 -0.000233033 -0.000036651 0.000472840 15 6 -0.001830866 -0.000816157 0.002439549 16 6 0.000386428 -0.000370382 0.002110981 17 6 0.000618974 0.000005198 0.000233780 18 6 0.000233151 -0.000082332 0.000733609 19 6 -0.000788145 -0.000034967 -0.000040496 20 6 -0.001032115 0.000113219 -0.000866083 21 6 0.001944098 -0.004379816 0.002740211 22 6 -0.000016665 -0.000160964 0.000073379 23 6 0.003591129 0.000251228 0.001101137 24 6 -0.000584439 0.000007952 0.000215051 25 6 0.001212798 0.001418969 -0.002946080 26 6 0.000509736 -0.000598091 0.001203095 27 6 0.000417750 0.000074065 -0.000223222 28 6 0.001320597 -0.000131217 0.000749882 29 6 -0.000217833 0.000800855 -0.002148424 30 6 -0.000406802 -0.000144269 0.000213634 31 6 -0.002187840 -0.000697586 0.000876125 32 1 0.000421732 -0.000005528 -0.000511542 33 1 -0.000352864 0.000336130 0.000443894 34 1 0.000266431 0.000428241 -0.000262622 35 1 -0.000104611 -0.000470393 -0.000410689 36 1 0.000135812 -0.000071289 -0.000051994 37 1 -0.000147526 0.000117144 0.000006050 38 1 -0.000653826 -0.000184969 -0.000415601 39 1 -0.000607043 0.000160053 -0.000370976 40 1 0.000096770 -0.000031731 0.000259115 41 1 0.000307234 0.000041405 -0.000248991 42 1 0.000340779 -0.000043909 0.000091219 43 1 -0.000048106 -0.000163947 0.000318699 44 1 0.000088807 0.000106632 -0.000313813 45 1 0.000237266 0.000327075 -0.000299142 46 1 0.000812339 0.000479785 -0.000405908 47 1 -0.000401621 -0.000229839 0.000466907 48 1 -0.000458137 -0.000044506 -0.000023343 ------------------------------------------------------------------- Cartesian Forces: Max 0.004379816 RMS 0.001008633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003777613 RMS 0.000638668 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=-6.18510614D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07221643 RMS(Int)= 0.00144878 Iteration 2 RMS(Cart)= 0.00267852 RMS(Int)= 0.00000718 Iteration 3 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000693 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30396 -0.00099 0.00000 -0.00315 -0.00315 3.30081 R2 3.24638 -0.00090 0.00000 -0.00312 -0.00313 3.24326 R3 2.56060 -0.00180 0.00000 -0.00332 -0.00332 2.55727 R4 2.52750 0.00253 0.00000 0.00438 0.00438 2.53188 R5 2.65149 0.00251 0.00000 0.00557 0.00557 2.65705 R6 1.83721 -0.00004 0.00000 -0.00007 -0.00007 1.83715 R7 2.55584 0.00176 0.00000 0.00286 0.00286 2.55870 R8 2.73556 0.00060 0.00000 0.00157 0.00157 2.73713 R9 2.53819 -0.00227 0.00000 -0.00415 -0.00415 2.53404 R10 2.44617 0.00255 0.00000 0.00392 0.00392 2.45009 R11 2.60405 0.00155 0.00000 0.00333 0.00333 2.60738 R12 2.49908 -0.00085 0.00000 -0.00142 -0.00142 2.49765 R13 2.49408 0.00378 0.00000 0.00632 0.00631 2.50040 R14 2.55890 0.00149 0.00000 0.00305 0.00306 2.56195 R15 2.19080 0.00153 0.00000 0.00119 0.00119 2.19199 R16 2.94671 0.00070 0.00000 0.00261 0.00261 2.94932 R17 2.92662 0.00053 0.00000 0.00190 0.00190 2.92853 R18 2.90230 0.00013 0.00000 0.00046 0.00046 2.90277 R19 2.89486 0.00026 0.00000 0.00087 0.00087 2.89573 R20 2.84680 0.00080 0.00000 0.00252 0.00252 2.84932 R21 2.06837 -0.00061 0.00000 -0.00177 -0.00177 2.06659 R22 2.06351 -0.00023 0.00000 -0.00067 -0.00067 2.06285 R23 2.05867 -0.00047 0.00000 -0.00135 -0.00135 2.05733 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 0.00013 0.00013 2.06050 R27 2.06488 -0.00009 0.00000 -0.00027 -0.00027 2.06461 R28 2.06478 -0.00015 0.00000 -0.00044 -0.00044 2.06435 R29 2.61437 0.00011 0.00000 0.00020 0.00020 2.61457 R30 2.62676 0.00024 0.00000 0.00053 0.00053 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 2.78935 R34 2.61980 0.00004 0.00000 0.00006 0.00006 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 0.00038 0.00038 2.04711 R38 2.04190 -0.00004 0.00000 -0.00011 -0.00011 2.04180 R39 2.04029 0.00022 0.00000 0.00060 0.00060 2.04090 R40 2.64413 0.00106 0.00000 0.00231 0.00231 2.64644 R41 2.64447 0.00145 0.00000 0.00315 0.00315 2.64762 R42 2.04113 0.00030 0.00000 0.00082 0.00082 2.04195 R43 2.61823 -0.00025 0.00000 -0.00051 -0.00051 2.61772 R44 2.05019 -0.00040 0.00000 -0.00114 -0.00114 2.04905 R45 2.61914 -0.00044 0.00000 -0.00093 -0.00093 2.61821 R46 2.04829 -0.00045 0.00000 -0.00127 -0.00127 2.04702 R47 2.64374 0.00107 0.00000 0.00233 0.00233 2.64607 R48 2.04881 -0.00008 0.00000 -0.00023 -0.00023 2.04857 R49 2.64303 0.00068 0.00000 0.00149 0.00149 2.64452 R50 2.04895 -0.00000 0.00000 -0.00001 -0.00001 2.04894 R51 2.71402 -0.00093 0.00000 -0.00231 -0.00231 2.71172 A1 1.55845 0.00109 0.00000 0.00326 0.00326 1.56171 A2 1.87784 -0.00006 0.00000 -0.00040 -0.00040 1.87744 A3 2.09540 0.00004 0.00000 0.00075 0.00074 2.09615 A4 1.90896 0.00062 0.00000 0.00198 0.00197 1.91093 A5 2.27108 -0.00065 0.00000 -0.00204 -0.00204 2.26904 A6 1.95549 -0.00067 0.00000 -0.00128 -0.00128 1.95421 A7 1.78950 0.00154 0.00000 0.00519 0.00518 1.79468 A8 1.78867 0.00124 0.00000 0.00705 0.00704 1.79572 A9 1.87492 0.00060 0.00000 0.00579 0.00578 1.88071 A10 1.90145 -0.00002 0.00000 0.00085 0.00084 1.90228 A11 1.93076 -0.00050 0.00000 -0.00513 -0.00513 1.92563 A12 1.92493 -0.00026 0.00000 -0.00005 -0.00005 1.92487 A13 1.90748 -0.00016 0.00000 -0.00169 -0.00168 1.90580 A14 1.92378 0.00033 0.00000 0.00034 0.00034 1.92412 A15 1.94117 0.00021 0.00000 0.00378 0.00375 1.94491 A16 1.95599 0.00036 0.00000 0.00632 0.00630 1.96229 A17 1.85677 -0.00012 0.00000 -0.00277 -0.00276 1.85401 A18 1.92366 -0.00006 0.00000 0.00276 0.00271 1.92638 A19 1.90601 -0.00035 0.00000 -0.00824 -0.00824 1.89777 A20 1.87740 -0.00007 0.00000 -0.00275 -0.00275 1.87465 A21 1.93398 -0.00037 0.00000 -0.00148 -0.00147 1.93251 A22 1.89845 -0.00031 0.00000 -0.00410 -0.00409 1.89435 A23 1.88031 0.00011 0.00000 0.00016 0.00016 1.88047 A24 1.89405 0.00057 0.00000 0.00459 0.00458 1.89863 A25 1.94716 0.00023 0.00000 0.00267 0.00267 1.94983 A26 1.90931 -0.00026 0.00000 -0.00211 -0.00213 1.90718 A27 2.14859 -0.00048 0.00000 -0.00200 -0.00200 2.14659 A28 2.10376 0.00044 0.00000 0.00170 0.00170 2.10546 A29 2.03083 0.00004 0.00000 0.00030 0.00030 2.03113 A30 1.91742 0.00095 0.00000 0.00671 0.00670 1.92412 A31 1.92912 0.00003 0.00000 -0.00021 -0.00021 1.92890 A32 1.92044 -0.00025 0.00000 -0.00197 -0.00197 1.91847 A33 1.90273 -0.00041 0.00000 -0.00176 -0.00177 1.90096 A34 1.89941 -0.00027 0.00000 -0.00092 -0.00092 1.89849 A35 1.89425 -0.00006 0.00000 -0.00197 -0.00197 1.89228 A36 1.98608 -0.00056 0.00000 -0.00158 -0.00160 1.98448 A37 2.11604 -0.00018 0.00000 -0.00103 -0.00106 2.11498 A38 2.18106 0.00074 0.00000 0.00264 0.00261 2.18367 A39 2.08232 -0.00012 0.00000 -0.00049 -0.00049 2.08183 A40 2.04158 0.00013 0.00000 0.00053 0.00053 2.04210 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 0.00430 0.00430 2.05754 A44 2.09778 -0.00073 0.00000 -0.00457 -0.00458 2.09320 A45 2.00225 0.00013 0.00000 0.00064 0.00063 2.00289 A46 2.06900 0.00134 0.00000 0.00535 0.00535 2.07434 A47 2.21183 -0.00148 0.00000 -0.00591 -0.00591 2.20592 A48 2.04817 -0.00030 0.00000 -0.00140 -0.00140 2.04677 A49 2.11288 -0.00010 0.00000 -0.00086 -0.00086 2.11202 A50 2.12214 0.00040 0.00000 0.00226 0.00226 2.12439 A51 2.06896 -0.00047 0.00000 -0.00202 -0.00202 2.06694 A52 2.12213 -0.00014 0.00000 -0.00134 -0.00134 2.12078 A53 2.09210 0.00061 0.00000 0.00337 0.00337 2.09547 A54 1.93071 -0.00139 0.00000 -0.00573 -0.00574 1.92497 A55 2.13981 0.00041 0.00000 0.00113 0.00114 2.14094 A56 2.21266 0.00097 0.00000 0.00460 0.00460 2.21727 A57 1.92247 -0.00000 0.00000 -0.00101 -0.00102 1.92145 A58 2.11293 -0.00028 0.00000 -0.00126 -0.00125 2.11168 A59 2.24770 0.00028 0.00000 0.00226 0.00226 2.24996 A60 2.06983 -0.00022 0.00000 -0.00086 -0.00087 2.06897 A61 2.08636 -0.00049 0.00000 -0.00196 -0.00196 2.08440 A62 2.12700 0.00071 0.00000 0.00282 0.00282 2.12982 A63 2.12525 -0.00131 0.00000 -0.00525 -0.00525 2.11999 A64 2.08022 0.00127 0.00000 0.00500 0.00500 2.08522 A65 2.07772 0.00004 0.00000 0.00025 0.00025 2.07797 A66 2.00675 -0.00201 0.00000 -0.00835 -0.00835 1.99839 A67 2.12263 0.00083 0.00000 0.00307 0.00307 2.12570 A68 2.15379 0.00118 0.00000 0.00528 0.00528 2.15907 A69 2.10748 -0.00013 0.00000 -0.00044 -0.00044 2.10704 A70 2.09977 0.00033 0.00000 0.00191 0.00191 2.10168 A71 2.07583 -0.00020 0.00000 -0.00143 -0.00143 2.07440 A72 2.10492 0.00043 0.00000 0.00200 0.00200 2.10692 A73 2.07236 0.00071 0.00000 0.00477 0.00477 2.07713 A74 2.10590 -0.00114 0.00000 -0.00677 -0.00677 2.09913 A75 2.09066 -0.00052 0.00000 -0.00219 -0.00219 2.08847 A76 2.10245 -0.00041 0.00000 -0.00306 -0.00306 2.09938 A77 2.09006 0.00093 0.00000 0.00526 0.00526 2.09532 A78 2.09290 -0.00100 0.00000 -0.00445 -0.00445 2.08846 A79 2.10093 0.00003 0.00000 -0.00071 -0.00072 2.10021 A80 2.08936 0.00097 0.00000 0.00516 0.00516 2.09452 A81 2.09263 0.00119 0.00000 0.00485 0.00485 2.09748 A82 2.09353 -0.00035 0.00000 -0.00146 -0.00146 2.09208 A83 2.09702 -0.00083 0.00000 -0.00339 -0.00339 2.09363 A84 3.14024 0.00005 0.00000 0.00327 0.00327 3.14351 A85 3.14086 -0.00000 0.00000 -0.00026 -0.00026 3.14060 D1 0.00697 -0.00004 0.00000 -0.00063 -0.00063 0.00635 D2 -3.13308 -0.00019 0.00000 -0.01241 -0.01239 3.13772 D3 -0.00645 0.00008 0.00000 0.00363 0.00363 -0.00282 D4 3.12260 0.00006 0.00000 0.00266 0.00266 3.12525 D5 -2.81356 -0.00051 0.00000 -0.02885 -0.02886 -2.84242 D6 -0.72837 -0.00048 0.00000 -0.02513 -0.02513 -0.75350 D7 1.38894 -0.00040 0.00000 -0.02739 -0.02739 1.36155 D8 3.03445 -0.00008 0.00000 -0.00138 -0.00140 3.03305 D9 0.01316 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-0.00489 -3.13257 D28 -0.00823 0.00001 0.00000 -0.00025 -0.00024 -0.00847 D29 3.13958 0.00000 0.00000 0.00045 0.00045 3.14003 D30 -0.88913 -0.00020 0.00000 -0.05297 -0.05298 -0.94210 D31 1.27301 0.00014 0.00000 -0.04185 -0.04184 1.23117 D32 -2.96286 0.00017 0.00000 -0.04344 -0.04344 -3.00630 D33 -2.95924 -0.00040 0.00000 -0.05739 -0.05740 -3.01664 D34 -0.79711 -0.00006 0.00000 -0.04627 -0.04626 -0.84337 D35 1.25021 -0.00002 0.00000 -0.04786 -0.04786 1.20235 D36 1.20642 -0.00054 0.00000 -0.05670 -0.05671 1.14971 D37 -2.91463 -0.00020 0.00000 -0.04558 -0.04557 -2.96020 D38 -0.86731 -0.00016 0.00000 -0.04717 -0.04717 -0.91448 D39 1.24007 -0.00051 0.00000 -0.03522 -0.03522 1.20485 D40 -0.84327 -0.00027 0.00000 -0.03218 -0.03218 -0.87545 D41 -2.94806 -0.00047 0.00000 -0.03424 -0.03424 -2.98230 D42 -2.98929 0.00006 0.00000 -0.02772 -0.02772 -3.01701 D43 1.21055 0.00031 0.00000 -0.02468 -0.02467 1.18587 D44 -0.89424 0.00010 0.00000 -0.02673 -0.02673 -0.92098 D45 -0.88149 -0.00009 0.00000 -0.02963 -0.02963 -0.91112 D46 -2.96484 0.00015 0.00000 -0.02659 -0.02659 -2.99142 D47 1.21356 -0.00005 0.00000 -0.02864 -0.02865 1.18491 D48 -3.04800 -0.00012 0.00000 -0.07684 -0.07684 -3.12484 D49 0.09296 -0.00012 0.00000 -0.07642 -0.07642 0.01654 D50 1.17427 -0.00047 0.00000 -0.07983 -0.07983 1.09444 D51 -1.96796 -0.00046 0.00000 -0.07941 -0.07941 -2.04737 D52 -0.94395 -0.00025 0.00000 -0.07890 -0.07889 -1.02284 D53 2.19701 -0.00024 0.00000 -0.07847 -0.07847 2.11853 D54 1.11582 0.00029 0.00000 0.01005 0.01005 1.12587 D55 -0.98463 0.00017 0.00000 0.00805 0.00805 -0.97658 D56 -3.07650 0.00039 0.00000 0.01189 0.01189 -3.06460 D57 -1.06457 -0.00028 0.00000 -0.00286 -0.00286 -1.06743 D58 3.11816 -0.00040 0.00000 -0.00486 -0.00487 3.11330 D59 1.02630 -0.00018 0.00000 -0.00102 -0.00102 1.02528 D60 -3.12340 0.00005 0.00000 0.00382 0.00382 -3.11958 D61 1.05933 -0.00007 0.00000 0.00182 0.00182 1.06115 D62 -1.03253 0.00015 0.00000 0.00567 0.00566 -1.02687 D63 1.92321 -0.00003 0.00000 0.00776 0.00776 1.93097 D64 -1.21666 -0.00020 0.00000 -0.00538 -0.00540 -1.22206 D65 -2.18808 0.00045 0.00000 0.01932 0.01933 -2.16875 D66 0.95523 0.00028 0.00000 0.00617 0.00617 0.96140 D67 -0.11171 -0.00004 0.00000 0.00929 0.00930 -0.10242 D68 3.03160 -0.00021 0.00000 -0.00386 -0.00386 3.02774 D69 0.00127 -0.00014 0.00000 -0.00615 -0.00615 -0.00488 D70 3.13598 -0.00002 0.00000 -0.00097 -0.00097 3.13501 D71 -3.13971 -0.00015 0.00000 -0.00655 -0.00655 3.13692 D72 -0.00500 -0.00003 0.00000 -0.00138 -0.00138 -0.00638 D73 -3.13832 0.00003 0.00000 0.00126 0.00126 -3.13705 D74 0.01189 -0.00008 0.00000 -0.00364 -0.00365 0.00824 D75 0.00268 0.00003 0.00000 0.00166 0.00166 0.00434 D76 -3.13030 -0.00007 0.00000 -0.00325 -0.00326 -3.13356 D77 3.13809 0.00013 0.00000 0.00579 0.00579 -3.13930 D78 -0.00155 0.00010 0.00000 0.00432 0.00432 0.00277 D79 0.00323 0.00002 0.00000 0.00073 0.00073 0.00396 D80 -3.13641 -0.00002 0.00000 -0.00074 -0.00074 -3.13715 D81 0.00120 -0.00003 0.00000 -0.00131 -0.00131 -0.00011 D82 -3.14144 -0.00002 0.00000 -0.00089 -0.00088 3.14086 D83 3.13397 0.00009 0.00000 0.00375 0.00374 3.13771 D84 -0.00867 0.00010 0.00000 0.00418 0.00417 -0.00450 D85 0.00502 -0.00011 0.00000 -0.00595 -0.00596 -0.00094 D86 -3.12278 -0.00009 0.00000 -0.00486 -0.00485 -3.12763 D87 3.13044 -0.00000 0.00000 0.00005 0.00003 3.13047 D88 0.00263 0.00002 0.00000 0.00115 0.00114 0.00378 D89 -2.94443 0.00007 0.00000 0.00518 0.00519 -2.93924 D90 0.19943 0.00009 0.00000 0.00607 0.00607 0.20551 D91 0.21389 -0.00003 0.00000 -0.00098 -0.00098 0.21291 D92 -2.92543 -0.00001 0.00000 -0.00009 -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 0.00250 0.00250 -0.00000 D96 3.14066 0.00003 0.00000 0.00117 0.00117 -3.14136 D97 3.14002 -0.00002 0.00000 -0.00074 -0.00074 3.13928 D98 -0.00315 0.00001 0.00000 0.00060 0.00060 -0.00255 D99 -0.00054 -0.00003 0.00000 -0.00116 -0.00116 -0.00170 D100 3.13947 0.00001 0.00000 0.00018 0.00018 3.13965 D101 -3.12909 -0.00001 0.00000 -0.00054 -0.00054 -3.12962 D102 0.02756 -0.00008 0.00000 -0.00334 -0.00335 0.02421 D103 0.01024 -0.00003 0.00000 -0.00142 -0.00141 0.00883 D104 -3.11630 -0.00009 0.00000 -0.00422 -0.00422 -3.12052 D105 3.13055 0.00002 0.00000 0.00116 0.00115 3.13170 D106 -0.01077 0.00008 0.00000 0.00362 0.00362 -0.00714 D107 -0.00884 0.00004 0.00000 0.00203 0.00203 -0.00681 D108 3.13303 0.00010 0.00000 0.00449 0.00450 3.13753 D109 -0.00455 -0.00001 0.00000 -0.00017 -0.00017 -0.00472 D110 -3.13937 -0.00003 0.00000 -0.00119 -0.00118 -3.14056 D111 3.12219 0.00006 0.00000 0.00262 0.00262 3.12482 D112 -0.01263 0.00004 0.00000 0.00161 0.00161 -0.01102 D113 0.00179 -0.00002 0.00000 -0.00105 -0.00105 0.00073 D114 -3.13868 0.00001 0.00000 0.00055 0.00055 -3.13813 D115 -3.14009 -0.00008 0.00000 -0.00356 -0.00355 3.13954 D116 0.00263 -0.00004 0.00000 -0.00195 -0.00195 0.00068 D117 -0.00265 0.00002 0.00000 0.00116 0.00116 -0.00149 D118 -3.14073 -0.00001 0.00000 -0.00054 -0.00054 -3.14126 D119 3.13222 0.00004 0.00000 0.00213 0.00214 3.13436 D120 -0.00585 0.00001 0.00000 0.00044 0.00044 -0.00541 D121 0.00402 -0.00001 0.00000 -0.00055 -0.00055 0.00347 D122 -3.14109 0.00003 0.00000 0.00115 0.00115 -3.13994 D123 -3.13869 -0.00005 0.00000 -0.00215 -0.00215 -3.14084 D124 -0.00062 -0.00001 0.00000 -0.00045 -0.00045 -0.00107 Item Value Threshold Converged? Maximum Force 0.003778 0.000002 NO RMS Force 0.000639 0.000001 NO Maximum Displacement 0.422604 0.000006 NO RMS Displacement 0.072453 0.000004 NO Predicted change in Energy=-3.316529D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.775295 -1.683226 2.620496 2 9 0 -3.551249 -1.133958 1.734249 3 9 0 -6.968648 -1.003192 -1.455822 4 8 0 -0.814362 0.258530 -1.229994 5 7 0 -2.124631 2.035633 0.716460 6 7 0 1.551771 -1.049518 0.265025 7 7 0 -1.805857 2.749397 -0.389099 8 7 0 -3.650064 3.596359 0.586892 9 7 0 8.619978 0.969452 -1.717272 10 6 0 -1.519754 -0.210088 -0.107586 11 6 0 -0.883442 -1.569180 0.321138 12 6 0 -1.393220 0.827184 1.036815 13 6 0 -2.997745 -0.433694 -0.461251 14 6 0 -0.834894 -2.558379 -0.848155 15 6 0 0.489183 -1.397930 0.921158 16 6 0 -3.940338 -0.877979 0.463670 17 6 0 -3.463473 -0.193981 -1.754509 18 6 0 2.662090 -0.978316 1.081036 19 6 0 -5.276187 -1.077192 0.163525 20 6 0 -4.794963 -0.380508 -2.108459 21 6 0 -3.229086 2.549125 1.277408 22 6 0 2.430096 -1.289607 2.391945 23 6 0 -5.680303 -0.819294 -1.137321 24 6 0 3.954117 -0.575034 0.492148 25 6 0 -2.750497 3.673138 -0.424483 26 6 0 5.154723 -0.712368 1.199893 27 6 0 3.984525 -0.038967 -0.801944 28 6 0 6.357031 -0.315795 0.637686 29 6 0 5.181459 0.358872 -1.375244 30 6 0 6.373344 0.223158 -0.654575 31 6 0 7.616377 0.635039 -1.241419 32 1 0 -1.532523 -1.978166 1.100480 33 1 0 -0.339675 1.082742 1.164670 34 1 0 -1.785812 0.440859 1.975895 35 1 0 -0.175198 -2.184353 -1.631619 36 1 0 -1.833320 -2.706139 -1.266448 37 1 0 -0.458763 -3.524236 -0.503201 38 1 0 -1.015443 1.204513 -1.329028 39 1 0 -2.749772 0.144911 -2.495268 40 1 0 -5.972260 -1.420111 0.918333 41 1 0 -5.145013 -0.190408 -3.115845 42 1 0 -3.676290 2.135407 2.169746 43 1 0 3.122962 -1.296831 3.220364 44 1 0 -2.783289 4.424454 -1.200402 45 1 0 5.159143 -1.142559 2.195207 46 1 0 3.055862 0.063378 -1.350131 47 1 0 7.282343 -0.426234 1.191567 48 1 0 5.197369 0.775908 -2.375956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450406 0.000000 3 F 8.777669 4.676780 0.000000 4 O 4.596053 4.268057 6.286349 0.000000 5 N 5.085749 3.621801 6.117007 2.943397 0.000000 6 N 2.559833 5.310984 8.692583 3.089443 4.820568 7 N 5.947113 4.757672 6.471030 2.809730 1.354007 8 N 7.182852 4.868479 6.028396 4.741665 2.186229 9 N 9.348368 12.824823 15.715119 9.473628 11.068262 10 C 3.857436 2.893589 5.668969 1.406052 2.467426 11 C 2.837510 3.050162 6.364563 2.398189 3.832950 12 C 3.675957 2.998263 6.375650 2.407669 1.448427 13 C 5.029347 2.370012 4.132986 2.416051 2.871743 14 C 3.923027 4.009534 6.356949 2.842746 5.021592 15 C 1.746712 4.129877 7.837416 3.011735 4.320102 16 C 5.247620 1.353251 3.587588 3.732543 3.442359 17 C 6.271019 3.614235 3.609750 2.738187 3.587389 18 C 2.535119 6.249519 9.959286 4.353891 5.668289 19 C 6.559300 2.333626 2.343541 4.861474 4.464048 20 C 7.422120 4.108640 2.353419 4.126167 4.576962 21 C 5.979277 3.725264 5.837279 4.167107 1.340954 22 C 1.716257 6.019408 10.159909 5.103105 5.883028 23 C 7.519463 3.588566 1.339811 4.984744 4.922390 24 C 3.982821 7.627957 11.103365 5.137995 6.619447 25 C 7.098855 5.330056 6.381577 4.007121 2.091622 26 C 4.705324 8.732538 12.414247 6.517436 7.795782 27 C 4.971503 8.026155 11.014958 4.827116 6.628069 28 C 6.079241 10.002291 13.506628 7.432829 8.801932 29 C 6.288910 9.389232 12.226480 5.998419 7.782397 30 C 6.760070 10.297853 13.422172 7.210789 8.796612 31 C 8.190796 11.691869 14.678308 8.439149 10.034051 32 H 2.779112 2.278070 6.085780 3.309029 4.075371 33 H 3.318609 3.943651 7.427071 2.576639 2.072429 34 H 3.389176 2.378068 6.381517 3.354801 2.060166 35 H 4.385778 4.881610 6.897609 2.556856 5.207883 36 H 4.791613 3.798317 5.413640 3.135103 5.147931 37 H 3.830105 4.503674 7.045691 3.868333 5.930838 38 H 5.210041 4.613288 6.350645 0.972175 2.470846 39 H 6.476050 4.490733 4.494163 2.315090 3.778998 40 H 6.963914 2.570778 2.608299 5.834129 5.175633 41 H 8.377599 5.191704 2.596525 4.744736 5.363257 42 H 5.882324 3.300612 5.816801 4.824057 2.128295 43 H 2.453708 6.839602 11.126254 6.142260 6.701648 44 H 8.035330 6.332288 6.858703 4.607870 3.132834 45 H 4.437490 8.722585 12.666206 7.026935 8.083376 46 H 4.900765 7.389244 10.081644 3.877003 5.915919 47 H 6.779642 10.870239 14.506285 8.478767 9.735383 48 H 7.111020 9.852902 12.329794 6.141809 8.047461 6 7 8 9 10 6 N 0.000000 7 N 5.112074 0.000000 8 N 6.981895 2.251888 0.000000 9 N 7.613494 10.659751 12.757889 0.000000 10 C 3.205892 2.986580 4.416963 10.334243 0.000000 11 C 2.490675 4.472739 5.865800 10.045634 1.560713 12 C 3.576400 2.428663 3.600570 10.386018 1.549709 13 C 4.648097 3.399687 4.214909 11.769362 1.536078 14 C 3.035128 5.415347 6.918478 10.128947 2.555767 15 C 1.296532 4.917754 6.495231 8.869929 2.550511 16 C 5.498376 4.294308 4.485437 12.881422 2.575197 17 C 5.473859 3.643557 4.459109 12.139388 2.547677 18 C 1.379765 6.001640 7.811217 6.864456 4.414840 19 C 6.828768 5.195321 4.966447 14.171434 3.864732 20 C 6.808967 4.656958 4.938744 13.488367 3.841814 21 C 6.068916 2.200666 1.323153 12.323303 3.528921 22 C 2.313631 6.480051 8.006200 7.765542 4.797326 23 C 7.370378 5.320407 5.156819 14.423384 4.329163 24 C 2.459265 6.708631 8.673699 5.388621 5.518707 25 C 6.425606 1.321702 1.355726 11.758781 4.085903 26 C 3.737501 7.934632 9.821669 4.831807 6.819856 27 C 2.842170 6.440026 8.569213 4.831372 5.550541 28 C 4.875217 8.779660 10.744741 3.509789 7.912669 29 C 4.224770 7.450482 9.608699 3.509017 6.843751 30 C 5.070793 8.564560 10.648400 2.594926 7.923881 31 C 6.471982 9.694094 11.791727 1.159950 9.244929 32 H 3.327648 4.964212 5.985238 10.940816 2.141421 33 H 2.988890 2.709543 4.196519 9.412428 2.163939 34 H 4.035809 3.304988 3.919432 11.054382 2.198957 35 H 2.804912 5.342733 7.100220 9.343926 2.833413 36 H 4.068002 5.525701 6.815931 11.089844 2.769757 37 H 3.279733 6.417644 7.878806 10.202487 3.502255 38 H 3.769914 1.973547 4.041399 9.646104 1.935807 39 H 5.248728 3.479982 4.714100 11.426126 2.709243 40 H 7.561428 6.037640 5.537818 15.019649 4.726677 41 H 7.550845 5.218004 5.503158 13.884389 4.710893 42 H 6.411265 3.228496 2.154181 12.948612 3.916406 43 H 3.356163 7.327580 8.760842 7.728743 5.814729 44 H 7.134745 2.102237 2.152082 11.926386 4.926433 45 H 4.092358 8.386727 10.131444 5.634311 7.126010 46 H 2.471752 5.636896 7.823264 5.649350 4.749207 47 H 5.838358 9.755948 11.664665 3.492642 8.900080 48 H 4.857710 7.542376 9.747332 3.490785 7.158033 11 12 13 14 15 11 C 0.000000 12 C 2.552377 0.000000 13 C 2.524230 2.531505 0.000000 14 C 1.532357 3.914955 3.056453 0.000000 15 C 1.507796 2.916839 3.872915 2.496055 0.000000 16 C 3.137305 3.118315 1.393323 3.766750 4.483335 17 C 3.585532 3.622184 1.395306 3.649833 4.922619 18 C 3.673876 4.439293 5.891434 4.295029 2.218820 19 C 4.423019 4.412110 2.448618 4.789831 5.823776 20 C 4.755615 4.787810 2.438466 4.691869 6.175429 21 C 4.834970 2.528511 3.460298 6.027999 5.434306 22 C 3.917390 4.575470 6.191509 4.771603 2.437641 23 C 5.069448 5.081028 2.793184 5.156163 6.529526 24 C 4.941614 5.554898 7.018356 5.353942 3.587057 25 C 5.614601 3.475205 4.114433 6.533058 6.166199 26 C 6.161638 6.728475 8.324650 6.593768 4.723871 27 C 5.224937 5.749034 7.001712 5.438417 4.127140 28 C 7.354973 7.844239 9.419840 7.678586 5.973526 29 C 6.586207 7.018814 8.268187 6.707062 5.511558 30 C 7.538265 7.971522 9.396070 7.728721 6.303509 31 C 8.918918 9.295166 10.696281 9.043039 7.720531 32 H 1.093594 2.809527 2.640317 2.149537 2.110953 33 H 2.835476 1.091611 3.465333 4.189806 2.626793 34 H 2.755495 1.088690 2.858900 4.227876 3.109536 35 H 2.166404 4.203983 3.521553 1.090372 2.752550 36 H 2.171490 4.240646 2.677356 1.092545 3.448340 37 H 2.163823 4.709535 3.999955 1.092404 2.729208 38 H 3.230147 2.425347 2.714089 3.797788 3.754990 39 H 3.788593 3.844651 2.129201 3.699664 4.954105 40 H 5.125908 5.102155 3.424035 5.550555 6.461482 41 H 5.645781 5.688236 3.422983 5.415425 7.035600 42 H 4.994128 2.864854 3.739365 6.262019 5.603089 43 H 4.952874 5.447497 7.194605 5.814549 3.497622 44 H 6.469014 4.458450 4.918733 7.258118 7.007870 45 H 6.340897 6.939396 8.607792 6.869868 4.847365 46 H 4.580012 5.106392 6.138676 4.718429 3.725859 47 H 8.291202 8.767006 10.412112 8.636901 6.867631 48 H 7.053369 7.421961 8.502301 7.059734 6.145206 16 17 18 19 20 16 C 0.000000 17 C 2.369720 0.000000 18 C 6.631988 6.795440 0.000000 19 C 1.383569 2.782957 7.991735 0.000000 20 C 2.755668 1.390302 8.132520 2.424635 0.000000 21 C 3.593479 4.095374 6.869305 4.310630 4.743292 22 C 6.668592 7.288871 1.367189 8.024822 8.560466 23 C 2.365184 2.384591 8.633766 1.386370 1.385449 24 C 7.900317 7.759723 1.476062 9.249792 9.129479 25 C 4.787192 4.151134 7.293745 5.412070 4.842279 26 C 9.126313 9.125268 2.509597 10.488615 10.490547 27 C 8.069025 7.510265 2.485322 9.368608 8.882738 28 C 10.314171 10.108398 3.779958 11.667746 11.485315 29 C 9.387150 8.670890 3.764120 10.667354 10.030617 30 C 10.432402 9.906908 4.269578 11.750394 11.278709 31 C 11.779397 11.122661 5.704531 13.081429 12.482966 32 H 2.722776 3.881088 4.312175 3.962910 4.846990 33 H 4.159400 4.462033 3.642190 5.480580 5.718747 34 H 2.944171 4.139262 4.753805 4.215671 5.139221 35 H 4.502569 3.845704 4.106485 5.519821 4.982315 36 H 3.282529 3.034228 5.357682 4.068368 3.858610 37 H 4.478714 4.656678 4.327960 5.444274 5.591288 38 H 4.013172 2.851257 4.908910 5.058442 4.171879 39 H 3.349487 1.083023 6.583300 3.865939 2.146740 40 H 2.151589 3.865423 8.647176 1.082519 3.410026 41 H 3.838870 2.163522 8.898621 3.399685 1.083282 42 H 3.472883 4.568491 7.145321 4.111616 5.087661 43 H 7.593748 8.327470 2.211466 8.940817 9.587989 44 H 5.676591 4.701023 8.002938 6.192168 5.287633 45 H 9.266541 9.531504 2.739275 10.631468 10.871361 46 H 7.288542 6.536932 2.674090 8.544886 7.899845 47 H 11.255331 11.144768 4.654434 12.617341 12.520127 48 H 9.710639 8.737108 4.632034 10.935187 10.062581 21 22 23 24 25 21 C 0.000000 22 C 6.928521 0.000000 23 C 4.815146 8.857511 0.000000 24 C 7.872446 2.538205 9.774297 0.000000 25 C 2.094966 7.707118 5.410532 7.989933 0.000000 26 C 8.996199 3.029486 11.084755 1.400435 9.184975 27 C 7.940913 3.765804 9.702076 1.401059 7.699528 28 C 10.025499 4.409824 12.177913 2.421235 9.999343 29 C 9.086861 4.947645 10.928063 2.421921 8.648945 30 C 10.067241 5.207586 12.108268 2.793697 9.757038 31 C 11.297445 6.618391 13.376383 4.228673 10.833721 32 H 4.837974 4.224257 4.853331 5.695793 5.978813 33 H 3.242173 3.847841 6.118759 4.651576 3.879127 34 H 2.648719 4.576188 5.142681 6.015008 4.140056 35 H 6.339912 4.876186 5.693320 4.914421 6.511494 36 H 6.003096 5.793713 4.286740 6.413165 6.499639 37 H 6.908761 4.660574 5.914668 5.400187 7.553836 38 H 3.674467 5.651374 5.088563 5.583905 3.150036 39 H 4.499230 7.264553 3.370715 7.374625 4.091032 40 H 4.838262 8.531598 2.161466 9.971397 6.174472 41 H 5.520552 9.430073 2.143966 9.795902 5.282436 42 H 1.080473 7.004859 4.866521 8.269458 3.154636 43 H 7.675608 1.079997 9.834375 2.941934 8.513696 44 H 3.139288 8.528472 5.991124 8.558752 1.080555 45 H 9.210498 2.740078 11.344771 2.162079 9.623727 46 H 7.251446 4.028063 8.783221 2.146724 6.899348 47 H 10.924755 5.072536 13.176055 3.404177 10.957845 48 H 9.353956 5.887022 11.063572 3.405398 8.681634 26 27 28 29 30 26 C 0.000000 27 C 2.414577 0.000000 28 C 1.385239 2.788898 0.000000 29 C 2.789193 1.385496 2.426733 0.000000 30 C 2.408173 2.407672 1.400242 1.399418 0.000000 31 C 3.719576 3.719915 2.453788 2.454180 1.434978 32 H 6.806716 6.149596 8.076058 7.527849 8.392186 33 H 5.780318 4.881035 6.861449 6.120300 7.008078 34 H 7.078357 6.422103 8.286689 7.731735 8.575465 35 H 6.212267 4.753350 7.163188 5.935276 7.045149 36 H 7.674028 6.416922 8.741928 7.655929 8.735245 37 H 6.505257 5.655012 7.619105 6.902977 7.793816 38 H 6.938359 5.179164 7.780274 6.254506 7.484124 39 H 8.767564 6.946360 9.641655 8.012781 9.307283 40 H 11.153024 10.198259 12.381829 11.525222 12.553419 41 H 11.179561 9.419423 12.099658 10.486535 11.785645 42 H 9.329374 8.499819 10.441413 9.704779 10.612663 43 H 2.924373 4.301566 4.253452 5.300790 5.281146 44 H 9.755018 8.116908 10.459157 8.944089 10.089239 45 H 1.084313 3.403021 2.131746 3.873359 3.385369 46 H 3.392584 1.083236 3.872067 2.146185 3.393378 47 H 2.146790 3.872940 1.084059 3.408610 2.157830 48 H 3.873432 2.147679 3.408617 1.084250 2.156757 31 32 33 34 35 31 C 0.000000 32 H 9.798760 0.000000 33 H 8.323969 3.285752 0.000000 34 H 9.939314 2.584993 1.778036 0.000000 35 H 8.295171 3.057648 4.303510 4.743414 0.000000 36 H 10.023016 2.494548 4.743093 4.518699 1.776226 37 H 9.113310 2.472870 4.901044 4.860963 1.774548 38 H 8.651028 4.037243 2.586508 3.478384 3.504567 39 H 10.453201 4.349546 4.481433 4.583460 3.577680 40 H 13.911838 4.478378 6.168547 4.701915 6.379048 41 H 12.924701 5.832972 6.560106 6.132581 5.556780 42 H 11.891655 4.760309 3.640230 2.546169 6.735603 43 H 6.620454 5.160588 4.677403 5.353907 5.933573 44 H 11.068622 6.917514 4.767793 5.191613 7.117894 45 H 4.583476 6.831915 6.020878 7.126550 6.647189 46 H 4.597490 5.588083 4.346608 5.886149 3.946046 47 H 2.675313 8.950903 7.770000 9.143219 8.165555 48 H 2.675559 8.059899 6.579440 8.235028 6.179131 36 37 38 39 40 36 H 0.000000 37 H 1.772353 0.000000 38 H 3.995753 4.832490 0.000000 39 H 3.237031 4.762320 2.343239 0.000000 40 H 4.853655 6.070153 6.042295 4.948373 0.000000 41 H 4.551536 6.316744 4.710824 2.496945 4.297802 42 H 6.216472 7.037662 4.493116 5.155857 4.413527 43 H 6.832449 5.626280 6.639284 8.320821 9.382836 44 H 7.193897 8.310907 3.675573 4.471274 6.986953 45 H 7.957535 6.671931 7.486955 9.284884 11.207836 46 H 5.619726 5.093217 4.228257 5.918055 9.426222 47 H 9.712627 8.508501 8.824171 10.703378 13.294622 48 H 7.923777 7.347808 6.314965 7.973045 11.850547 41 42 43 44 45 41 H 0.000000 42 H 5.958527 0.000000 43 H 10.475262 7.688555 0.000000 44 H 5.526628 4.170741 9.335955 0.000000 45 H 11.631401 9.423937 2.284903 10.276381 0.000000 46 H 8.392645 7.874306 4.769077 7.289518 4.295055 47 H 13.154793 11.296481 4.708972 11.426619 2.455279 48 H 10.413744 10.062478 6.318086 8.853514 4.957571 46 47 48 46 H 0.000000 47 H 4.956117 0.000000 48 H 2.479126 4.303427 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2796386 0.0628364 0.0596801 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.5417867876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3100.4998027493 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-30033.chk" B after Tr= 0.010086 -0.011277 -0.010993 Rot= 0.999999 0.000950 0.000198 -0.000720 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 3.66D-15 for 3506. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1602 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3506. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3028 1984. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99578590 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 0.000036114 0.000017296 -0.000392999 2 9 -0.000443558 0.001001358 -0.000409738 3 9 -0.000841221 -0.000145175 -0.000219944 4 8 0.000820128 -0.001368195 0.000195721 5 7 -0.000372551 0.000839692 -0.000403568 6 7 0.000840155 0.000599551 -0.000563653 7 7 0.000261820 -0.000546494 -0.000577352 8 7 -0.001252551 0.001466493 0.000142950 9 7 0.000148083 0.000000559 0.000008448 10 6 -0.000239972 -0.001066518 0.000089036 11 6 -0.000034786 0.000629465 0.000093917 12 6 0.000551511 -0.000772823 -0.000674275 13 6 -0.000176853 0.000286575 -0.000233130 14 6 0.000222472 0.000340348 0.000147558 15 6 -0.000391132 0.000037032 0.000562719 16 6 0.000364636 -0.000070802 0.001213335 17 6 0.000294957 0.000513156 0.000665165 18 6 -0.000256684 -0.000492166 -0.000522070 19 6 -0.000510317 -0.000064028 -0.000353505 20 6 -0.000567963 0.000041467 -0.000133861 21 6 0.000680945 -0.000299409 -0.001387050 22 6 -0.000237439 0.000147344 0.000222589 23 6 0.001346937 0.000254981 0.000435238 24 6 -0.000349728 0.000192908 -0.000285749 25 6 -0.000315980 -0.001188727 0.001937384 26 6 -0.000139844 -0.000071850 0.000014889 27 6 -0.000172622 -0.000420834 0.000896613 28 6 0.000246398 0.000184899 -0.000323381 29 6 0.000322072 0.000186226 -0.000257972 30 6 -0.000029274 -0.000151830 0.000390334 31 6 -0.000099129 0.000050028 -0.000176877 32 1 0.000608395 0.000051745 -0.000481057 33 1 0.000074521 -0.000067323 0.000261720 34 1 -0.000486381 -0.000431194 0.000370075 35 1 0.000071316 -0.000023315 -0.000316008 36 1 0.000091437 -0.000027234 0.000001191 37 1 0.000092810 -0.000016567 -0.000046723 38 1 0.000534436 0.000656766 0.000389493 39 1 -0.000454237 -0.000447349 -0.000363978 40 1 0.000071175 -0.000037121 -0.000017985 41 1 0.000123149 0.000004696 0.000052945 42 1 -0.000078650 0.000317733 -0.000060235 43 1 -0.000206864 0.000018145 0.000068518 44 1 -0.000027638 -0.000130973 0.000149860 45 1 0.000066378 0.000030558 -0.000071839 46 1 -0.000087435 0.000042025 -0.000117269 47 1 -0.000063162 -0.000008269 -0.000024047 48 1 -0.000033875 -0.000062853 0.000104564 ------------------------------------------------------------------- Cartesian Forces: Max 0.001937384 RMS 0.000486890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002260921 RMS 0.000456081 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= -1.61D-05 DEPred=-3.32D-04 R= 4.84D-02 Trust test= 4.84D-02 RLast= 2.68D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00224 0.00238 0.00344 0.00565 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 0.02423 Eigenvalues --- 0.02484 0.02542 0.02567 0.03732 0.04504 Eigenvalues --- 0.04820 0.04988 0.05406 0.05608 0.05672 Eigenvalues --- 0.05767 0.06392 0.06986 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 --- 0.16981 0.17916 0.18329 0.21810 0.22000 Eigenvalues --- 0.22335 0.22591 0.23345 0.23640 0.23864 Eigenvalues --- 0.23913 0.24044 0.24524 0.24644 0.24843 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25990 0.27292 0.28176 0.28948 Eigenvalues --- 0.29244 0.29974 0.31773 0.32847 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 0.44420 0.45675 0.45826 Eigenvalues --- 0.46793 0.46885 0.47336 0.47453 0.47594 Eigenvalues --- 0.47796 0.48099 0.48253 0.49410 0.51718 Eigenvalues --- 0.52941 0.53296 0.54922 0.56346 0.58338 Eigenvalues --- 0.61072 0.65309 1.28019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.37148531D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.34775 0.65225 Iteration 1 RMS(Cart)= 0.05679992 RMS(Int)= 0.00109787 Iteration 2 RMS(Cart)= 0.00189160 RMS(Int)= 0.00000657 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000647 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30081 -0.00049 0.00205 -0.00419 -0.00214 3.29867 R2 3.24326 -0.00037 0.00204 -0.00396 -0.00192 3.24134 R3 2.55727 -0.00070 0.00217 -0.00425 -0.00208 2.55519 R4 2.53188 0.00088 -0.00286 0.00551 0.00265 2.53453 R5 2.65705 -0.00002 -0.00363 0.00601 0.00238 2.65943 R6 1.83715 0.00049 0.00004 0.00038 0.00043 1.83757 R7 2.55870 -0.00084 -0.00186 0.00235 0.00048 2.55918 R8 2.73713 0.00100 -0.00102 0.00299 0.00197 2.73910 R9 2.53404 0.00019 0.00271 -0.00432 -0.00160 2.53243 R10 2.45009 0.00062 -0.00256 0.00472 0.00216 2.45225 R11 2.60738 -0.00042 -0.00217 0.00319 0.00102 2.60840 R12 2.49765 0.00042 0.00093 -0.00121 -0.00028 2.49737 R13 2.50040 -0.00013 -0.00412 0.00673 0.00262 2.50301 R14 2.56195 -0.00057 -0.00199 0.00277 0.00077 2.56272 R15 2.19199 0.00012 -0.00078 0.00134 0.00056 2.19255 R16 2.94932 -0.00111 -0.00170 0.00077 -0.00093 2.94839 R17 2.92853 -0.00083 -0.00124 0.00057 -0.00067 2.92786 R18 2.90277 0.00042 -0.00030 0.00123 0.00093 2.90370 R19 2.89573 -0.00001 -0.00057 0.00093 0.00036 2.89610 R20 2.84932 -0.00051 -0.00164 0.00193 0.00028 2.84961 R21 2.06659 -0.00072 0.00116 -0.00297 -0.00181 2.06478 R22 2.06285 0.00009 0.00044 -0.00060 -0.00016 2.06268 R23 2.05733 0.00065 0.00088 -0.00054 0.00034 2.05767 R24 2.63300 0.00043 -0.00056 0.00142 0.00087 2.63387 R25 2.63675 0.00004 -0.00089 0.00154 0.00066 2.63740 R26 2.06050 0.00026 -0.00009 0.00052 0.00043 2.06093 R27 2.06461 -0.00008 0.00018 -0.00041 -0.00024 2.06438 R28 2.06435 0.00003 0.00029 -0.00043 -0.00014 2.06421 R29 2.61457 0.00023 -0.00013 0.00046 0.00033 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 2.04623 R32 2.58361 0.00030 0.00020 -0.00005 0.00015 2.58377 R33 2.78935 -0.00025 -0.00073 0.00087 0.00013 2.78949 R34 2.61986 -0.00037 -0.00004 -0.00035 -0.00038 2.61948 R35 2.04567 -0.00005 -0.00024 0.00034 0.00010 2.04576 R36 2.61812 -0.00029 -0.00018 -0.00002 -0.00021 2.61791 R37 2.04711 -0.00009 -0.00025 0.00029 0.00004 2.04715 R38 2.04180 -0.00014 0.00007 -0.00032 -0.00025 2.04155 R39 2.04090 -0.00008 -0.00039 0.00055 0.00015 2.04105 R40 2.64644 0.00009 -0.00151 0.00260 0.00109 2.64753 R41 2.64762 -0.00064 -0.00205 0.00270 0.00065 2.64827 R42 2.04195 -0.00019 -0.00053 0.00062 0.00009 2.04204 R43 2.61772 0.00027 0.00033 -0.00027 0.00007 2.61779 R44 2.04905 -0.00008 0.00074 -0.00134 -0.00060 2.04846 R45 2.61821 0.00032 0.00061 -0.00068 -0.00007 2.61813 R46 2.04702 0.00014 0.00083 -0.00119 -0.00036 2.04666 R47 2.64607 -0.00029 -0.00152 0.00222 0.00070 2.64677 R48 2.04857 -0.00006 0.00015 -0.00034 -0.00019 2.04838 R49 2.64452 -0.00007 -0.00097 0.00154 0.00057 2.64509 R50 2.04894 -0.00012 0.00001 -0.00019 -0.00018 2.04876 R51 2.71172 0.00012 0.00151 -0.00235 -0.00084 2.71087 A1 1.56171 -0.00009 -0.00213 0.00331 0.00118 1.56289 A2 1.87744 0.00006 0.00026 -0.00025 0.00001 1.87745 A3 2.09615 0.00067 -0.00049 0.00207 0.00159 2.09774 A4 1.91093 -0.00021 -0.00128 0.00157 0.00029 1.91122 A5 2.26904 -0.00047 0.00133 -0.00322 -0.00189 2.26715 A6 1.95421 -0.00050 0.00083 -0.00229 -0.00146 1.95275 A7 1.79468 -0.00079 -0.00338 0.00393 0.00055 1.79523 A8 1.79572 -0.00162 -0.00459 0.00415 -0.00043 1.79528 A9 1.88071 -0.00185 -0.00377 0.00042 -0.00336 1.87735 A10 1.90228 0.00094 -0.00055 0.00233 0.00179 1.90407 A11 1.92563 0.00103 0.00335 0.00006 0.00340 1.92903 A12 1.92487 0.00041 0.00004 -0.00067 -0.00062 1.92425 A13 1.90580 0.00176 0.00110 0.00441 0.00550 1.91130 A14 1.92412 -0.00226 -0.00022 -0.00640 -0.00662 1.91750 A15 1.94491 0.00012 -0.00244 0.00384 0.00142 1.94633 A16 1.96229 -0.00045 -0.00411 0.00433 0.00025 1.96253 A17 1.85401 0.00027 0.00180 -0.00051 0.00129 1.85530 A18 1.92638 0.00005 -0.00177 0.00188 0.00013 1.92651 A19 1.89777 0.00002 0.00537 -0.00728 -0.00192 1.89585 A20 1.87465 0.00001 0.00179 -0.00312 -0.00134 1.87332 A21 1.93251 -0.00016 0.00096 -0.00208 -0.00112 1.93139 A22 1.89435 0.00044 0.00267 -0.00065 0.00202 1.89637 A23 1.88047 -0.00022 -0.00010 -0.00282 -0.00293 1.87753 A24 1.89863 0.00016 -0.00299 0.00714 0.00415 1.90278 A25 1.94983 -0.00021 -0.00174 0.00026 -0.00148 1.94835 A26 1.90718 0.00001 0.00139 -0.00201 -0.00061 1.90657 A27 2.14659 -0.00088 0.00130 -0.00397 -0.00270 2.14390 A28 2.10546 0.00107 -0.00111 0.00391 0.00277 2.10823 A29 2.03113 -0.00019 -0.00020 0.00006 -0.00015 2.03098 A30 1.92412 0.00024 -0.00437 0.00800 0.00363 1.92775 A31 1.92890 0.00002 0.00014 -0.00017 -0.00003 1.92887 A32 1.91847 0.00000 0.00128 -0.00212 -0.00084 1.91763 A33 1.90096 -0.00014 0.00115 -0.00234 -0.00119 1.89977 A34 1.89849 -0.00012 0.00060 -0.00135 -0.00075 1.89775 A35 1.89228 -0.00002 0.00129 -0.00222 -0.00093 1.89135 A36 1.98448 0.00036 0.00104 -0.00097 0.00008 1.98456 A37 2.11498 -0.00048 0.00069 -0.00215 -0.00144 2.11354 A38 2.18367 0.00012 -0.00170 0.00300 0.00131 2.18499 A39 2.08183 0.00009 0.00032 -0.00042 -0.00010 2.08172 A40 2.04210 -0.00007 -0.00034 0.00038 0.00003 2.04213 A41 2.15925 -0.00002 0.00001 0.00003 0.00003 2.15929 A42 2.13244 0.00003 -0.00020 0.00043 0.00023 2.13267 A43 2.05754 0.00057 -0.00280 0.00640 0.00359 2.06113 A44 2.09320 -0.00060 0.00299 -0.00683 -0.00384 2.08936 A45 2.00289 0.00017 -0.00041 0.00099 0.00058 2.00347 A46 2.07434 -0.00033 -0.00349 0.00513 0.00164 2.07598 A47 2.20592 0.00016 0.00386 -0.00609 -0.00223 2.20368 A48 2.04677 -0.00003 0.00091 -0.00159 -0.00068 2.04609 A49 2.11202 -0.00003 0.00056 -0.00102 -0.00046 2.11155 A50 2.12439 0.00005 -0.00147 0.00261 0.00114 2.12553 A51 2.06694 0.00002 0.00132 -0.00222 -0.00090 2.06603 A52 2.12078 -0.00011 0.00088 -0.00176 -0.00088 2.11990 A53 2.09547 0.00009 -0.00220 0.00398 0.00179 2.09725 A54 1.92497 0.00110 0.00374 -0.00384 -0.00009 1.92488 A55 2.14094 -0.00026 -0.00074 0.00094 0.00019 2.14113 A56 2.21727 -0.00084 -0.00300 0.00288 -0.00012 2.21714 A57 1.92145 0.00006 0.00066 -0.00105 -0.00038 1.92107 A58 2.11168 -0.00022 0.00082 -0.00198 -0.00116 2.11051 A59 2.24996 0.00016 -0.00147 0.00303 0.00156 2.25152 A60 2.06897 -0.00009 0.00056 -0.00106 -0.00050 2.06847 A61 2.08440 -0.00010 0.00128 -0.00226 -0.00099 2.08341 A62 2.12982 0.00019 -0.00184 0.00333 0.00148 2.13130 A63 2.11999 0.00040 0.00343 -0.00488 -0.00146 2.11854 A64 2.08522 -0.00028 -0.00326 0.00488 0.00161 2.08683 A65 2.07797 -0.00011 -0.00016 0.00001 -0.00015 2.07781 A66 1.99839 0.00151 0.00545 -0.00579 -0.00034 1.99805 A67 2.12570 -0.00073 -0.00200 0.00179 -0.00021 2.12549 A68 2.15907 -0.00079 -0.00345 0.00401 0.00056 2.15963 A69 2.10704 0.00005 0.00029 -0.00036 -0.00007 2.10697 A70 2.10168 0.00004 -0.00124 0.00221 0.00097 2.10265 A71 2.07440 -0.00009 0.00093 -0.00182 -0.00089 2.07351 A72 2.10692 0.00014 -0.00130 0.00243 0.00112 2.10805 A73 2.07713 -0.00000 -0.00311 0.00523 0.00212 2.07925 A74 2.09913 -0.00013 0.00442 -0.00766 -0.00324 2.09589 A75 2.08847 0.00000 0.00143 -0.00234 -0.00091 2.08756 A76 2.09938 -0.00002 0.00200 -0.00339 -0.00139 2.09799 A77 2.09532 0.00002 -0.00343 0.00574 0.00230 2.09762 A78 2.08846 0.00001 0.00290 -0.00481 -0.00191 2.08655 A79 2.10021 -0.00004 0.00047 -0.00088 -0.00042 2.09979 A80 2.09452 0.00003 -0.00336 0.00569 0.00233 2.09684 A81 2.09748 -0.00009 -0.00316 0.00509 0.00193 2.09941 A82 2.09208 0.00013 0.00095 -0.00133 -0.00038 2.09169 A83 2.09363 -0.00004 0.00221 -0.00376 -0.00155 2.09208 A84 3.14351 -0.00018 -0.00213 -0.00181 -0.00395 3.13956 A85 3.14060 0.00003 0.00017 0.00066 0.00083 3.14143 D1 0.00635 0.00003 0.00041 0.00025 0.00066 0.00701 D2 3.13772 0.00003 0.00808 -0.01186 -0.00379 3.13393 D3 -0.00282 -0.00011 -0.00237 0.00102 -0.00135 -0.00417 D4 3.12525 -0.00004 -0.00173 0.00165 -0.00008 3.12517 D5 -2.84242 0.00101 0.01882 -0.01382 0.00501 -2.83741 D6 -0.75350 0.00096 0.01639 -0.01306 0.00333 -0.75018 D7 1.36155 -0.00059 0.01786 -0.01945 -0.00158 1.35997 D8 3.03305 0.00007 0.00091 0.00060 0.00153 3.03458 D9 0.00661 0.00020 0.00428 -0.00256 0.00174 0.00835 D10 -1.04178 -0.00013 0.00291 -0.00216 0.00074 -1.04103 D11 1.04110 0.00024 0.00149 0.00493 0.00642 1.04752 D12 3.10440 0.00037 0.00453 0.00063 0.00516 3.10956 D13 1.95794 -0.00025 -0.00148 0.00220 0.00073 1.95866 D14 -2.24237 0.00013 -0.00290 0.00930 0.00640 -2.23597 D15 -0.17908 0.00025 0.00014 0.00500 0.00515 -0.17393 D16 -0.01249 -0.00024 -0.00462 0.00238 -0.00222 -0.01472 D17 3.13221 0.00001 -0.00512 0.00805 0.00294 3.13515 D18 -3.02395 -0.00019 -0.00062 -0.00171 -0.00231 -3.02626 D19 0.12076 0.00006 -0.00112 0.00396 0.00285 0.12360 D20 -0.00796 0.00007 0.00168 -0.00144 0.00024 -0.00771 D21 -3.13886 0.00007 -0.00634 0.01126 0.00492 -3.13394 D22 0.00581 -0.00016 -0.00365 0.00231 -0.00134 0.00446 D23 -3.12643 -0.00006 -0.00013 -0.00065 -0.00076 -3.12719 D24 0.00126 -0.00011 -0.00277 0.00204 -0.00073 0.00054 D25 3.13610 -0.00005 -0.00234 0.00277 0.00044 3.13653 D26 0.01230 0.00015 0.00266 -0.00101 0.00165 0.01395 D27 -3.13257 -0.00011 0.00319 -0.00700 -0.00380 -3.13637 D28 -0.00847 -0.00002 0.00016 -0.00069 -0.00054 -0.00901 D29 3.14003 -0.00008 -0.00030 -0.00143 -0.00173 3.13830 D30 -0.94210 -0.00004 0.03455 -0.03257 0.00199 -0.94011 D31 1.23117 -0.00022 0.02729 -0.02383 0.00345 1.23462 D32 -3.00630 -0.00029 0.02833 -0.02558 0.00275 -3.00355 D33 -3.01664 -0.00030 0.03744 -0.03526 0.00219 -3.01445 D34 -0.84337 -0.00047 0.03017 -0.02652 0.00365 -0.83972 D35 1.20235 -0.00054 0.03122 -0.02827 0.00295 1.20530 D36 1.14971 0.00112 0.03699 -0.02975 0.00725 1.15696 D37 -2.96020 0.00094 0.02972 -0.02101 0.00871 -2.95149 D38 -0.91448 0.00087 0.03077 -0.02276 0.00801 -0.90647 D39 1.20485 0.00120 0.02297 0.00934 0.03231 1.23716 D40 -0.87545 0.00067 0.02099 0.00693 0.02792 -0.84753 D41 -2.98230 0.00067 0.02233 0.00452 0.02686 -2.95544 D42 -3.01701 -0.00024 0.01808 0.01086 0.02894 -2.98807 D43 1.18587 -0.00078 0.01609 0.00846 0.02455 1.21042 D44 -0.92098 -0.00077 0.01744 0.00605 0.02349 -0.89749 D45 -0.91112 0.00075 0.01933 0.01178 0.03111 -0.88001 D46 -2.99142 0.00021 0.01734 0.00938 0.02672 -2.96470 D47 1.18491 0.00022 0.01868 0.00697 0.02566 1.21057 D48 -3.12484 0.00062 0.05012 0.03534 0.08546 -3.03938 D49 0.01654 0.00022 0.04985 0.02207 0.07192 0.08846 D50 1.09444 0.00119 0.05207 0.03211 0.08417 1.17861 D51 -2.04737 0.00080 0.05179 0.01884 0.07062 -1.97674 D52 -1.02284 0.00099 0.05146 0.03414 0.08560 -0.93724 D53 2.11853 0.00059 0.05118 0.02087 0.07206 2.19059 D54 1.12587 -0.00032 -0.00656 0.00344 -0.00311 1.12276 D55 -0.97658 -0.00032 -0.00525 0.00127 -0.00398 -0.98057 D56 -3.06460 -0.00032 -0.00776 0.00547 -0.00228 -3.06689 D57 -1.06743 0.00013 0.00187 -0.00645 -0.00459 -1.07202 D58 3.11330 0.00013 0.00317 -0.00863 -0.00545 3.10784 D59 1.02528 0.00014 0.00067 -0.00442 -0.00375 1.02152 D60 -3.11958 0.00008 -0.00249 0.00059 -0.00190 -3.12148 D61 1.06115 0.00008 -0.00119 -0.00158 -0.00277 1.05839 D62 -1.02687 0.00009 -0.00369 0.00263 -0.00107 -1.02793 D63 1.93097 0.00002 -0.00506 0.00596 0.00090 1.93188 D64 -1.22206 0.00003 0.00352 -0.00762 -0.00409 -1.22615 D65 -2.16875 -0.00012 -0.01261 0.01566 0.00305 -2.16571 D66 0.96140 -0.00011 -0.00402 0.00208 -0.00195 0.95945 D67 -0.10242 -0.00006 -0.00606 0.00609 0.00003 -0.10239 D68 3.02774 -0.00005 0.00252 -0.00749 -0.00497 3.02277 D69 -0.00488 0.00035 0.00401 -0.00195 0.00208 -0.00281 D70 3.13501 -0.00016 0.00064 -0.00728 -0.00662 3.12838 D71 3.13692 0.00073 0.00427 0.01079 0.01506 -3.13121 D72 -0.00638 0.00022 0.00090 0.00546 0.00636 -0.00002 D73 -3.13705 0.00015 -0.00082 0.00715 0.00634 -3.13071 D74 0.00824 0.00041 0.00238 0.00804 0.01045 0.01869 D75 0.00434 -0.00022 -0.00108 -0.00527 -0.00636 -0.00202 D76 -3.13356 0.00004 0.00213 -0.00438 -0.00225 -3.13581 D77 -3.13930 -0.00058 -0.00378 -0.00700 -0.01077 3.13311 D78 0.00277 -0.00046 -0.00282 -0.00557 -0.00839 -0.00562 D79 0.00396 -0.00008 -0.00048 -0.00178 -0.00225 0.00171 D80 -3.13715 0.00005 0.00048 -0.00036 0.00012 -3.13703 D81 -0.00011 0.00009 0.00086 0.00152 0.00238 0.00226 D82 3.14086 0.00013 0.00058 0.00259 0.00316 -3.13916 D83 3.13771 -0.00018 -0.00244 0.00063 -0.00178 3.13593 D84 -0.00450 -0.00013 -0.00272 0.00171 -0.00100 -0.00550 D85 -0.00094 0.00017 0.00389 -0.00209 0.00180 0.00086 D86 -3.12763 0.00010 0.00316 -0.00272 0.00044 -3.12720 D87 3.13047 0.00006 -0.00002 0.00121 0.00120 3.13167 D88 0.00378 -0.00001 -0.00075 0.00057 -0.00017 0.00361 D89 -2.93924 -0.00003 -0.00338 0.00479 0.00140 -2.93784 D90 0.20551 -0.00007 -0.00396 0.00455 0.00059 0.20610 D91 0.21291 0.00009 0.00064 0.00139 0.00203 0.21494 D92 -2.92553 0.00004 0.00006 0.00116 0.00122 -2.92431 D93 -3.14111 0.00000 -0.00066 0.00124 0.00058 -3.14053 D94 0.00072 -0.00007 0.00020 -0.00238 -0.00218 -0.00146 D95 -0.00000 -0.00012 -0.00163 -0.00019 -0.00182 -0.00182 D96 -3.14136 -0.00019 -0.00076 -0.00381 -0.00458 3.13725 D97 3.13928 -0.00001 0.00048 -0.00115 -0.00067 3.13861 D98 -0.00255 0.00007 -0.00039 0.00250 0.00211 -0.00044 D99 -0.00170 -0.00005 0.00076 -0.00221 -0.00144 -0.00315 D100 3.13965 0.00002 -0.00012 0.00144 0.00133 3.14098 D101 -3.12962 -0.00004 0.00035 -0.00170 -0.00135 -3.13098 D102 0.02421 -0.00003 0.00218 -0.00437 -0.00218 0.02203 D103 0.00883 -0.00000 0.00092 -0.00146 -0.00054 0.00829 D104 -3.12052 0.00001 0.00275 -0.00412 -0.00137 -3.12189 D105 3.13170 0.00005 -0.00075 0.00237 0.00162 3.13332 D106 -0.00714 0.00003 -0.00236 0.00469 0.00233 -0.00481 D107 -0.00681 0.00000 -0.00132 0.00215 0.00083 -0.00599 D108 3.13753 -0.00001 -0.00293 0.00447 0.00153 3.13906 D109 -0.00472 -0.00001 0.00011 -0.00034 -0.00023 -0.00495 D110 -3.14056 0.00002 0.00077 -0.00092 -0.00015 -3.14071 D111 3.12482 -0.00002 -0.00171 0.00231 0.00060 3.12542 D112 -0.01102 0.00000 -0.00105 0.00173 0.00068 -0.01034 D113 0.00073 0.00000 0.00069 -0.00102 -0.00034 0.00040 D114 -3.13813 -0.00002 -0.00036 0.00011 -0.00024 -3.13838 D115 3.13954 0.00002 0.00232 -0.00336 -0.00104 3.13850 D116 0.00068 -0.00001 0.00127 -0.00222 -0.00095 -0.00027 D117 -0.00149 0.00001 -0.00076 0.00148 0.00072 -0.00077 D118 -3.14126 0.00004 0.00035 0.00030 0.00065 -3.14061 D119 3.13436 -0.00001 -0.00139 0.00203 0.00063 3.13499 D120 -0.00541 0.00002 -0.00029 0.00085 0.00056 -0.00485 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 -3.14084 0.00002 0.00140 -0.00194 -0.00054 -3.14138 D124 -0.00107 -0.00001 0.00029 -0.00076 -0.00046 -0.00153 Item Value Threshold Converged? Maximum Force 0.002261 0.000002 NO RMS Force 0.000456 0.000001 NO Maximum Displacement 0.373976 0.000006 NO RMS Displacement 0.057145 0.000004 NO Predicted change in Energy=-2.801599D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.780892 -1.690544 2.598139 2 9 0 -3.571779 -0.936058 1.768921 3 9 0 -6.979054 -0.956415 -1.434400 4 8 0 -0.806755 0.260787 -1.247717 5 7 0 -2.153294 2.015881 0.724433 6 7 0 1.563860 -1.045076 0.248071 7 7 0 -1.876937 2.743765 -0.383645 8 7 0 -3.717805 3.541082 0.639280 9 7 0 8.653355 0.957751 -1.684608 10 6 0 -1.512676 -0.209953 -0.124952 11 6 0 -0.872684 -1.568566 0.297971 12 6 0 -1.386103 0.822881 1.022974 13 6 0 -2.993897 -0.426325 -0.471669 14 6 0 -0.820157 -2.554258 -0.874360 15 6 0 0.498677 -1.396045 0.900884 16 6 0 -3.949934 -0.774852 0.480776 17 6 0 -3.452767 -0.263137 -1.779589 18 6 0 2.672060 -0.980327 1.068400 19 6 0 -5.290507 -0.959364 0.191685 20 6 0 -4.788581 -0.439033 -2.123411 21 6 0 -3.256631 2.497946 1.312770 22 6 0 2.435740 -1.297150 2.377294 23 6 0 -5.685150 -0.785129 -1.125644 24 6 0 3.967934 -0.576820 0.488004 25 6 0 -2.843058 3.645458 -0.391751 26 6 0 5.164412 -0.723273 1.202028 27 6 0 4.008056 -0.032677 -0.802821 28 6 0 6.371505 -0.328421 0.648849 29 6 0 5.209221 0.363543 -1.368244 30 6 0 6.396065 0.217639 -0.640695 31 6 0 7.643402 0.627109 -1.218942 32 1 0 -1.519707 -1.983870 1.074331 33 1 0 -0.336940 1.101801 1.136491 34 1 0 -1.754883 0.422223 1.965902 35 1 0 -0.164260 -2.177427 -1.659982 36 1 0 -1.818337 -2.707092 -1.291088 37 1 0 -0.438853 -3.518812 -0.531682 38 1 0 -1.004575 1.208090 -1.342850 39 1 0 -2.732507 0.002366 -2.543281 40 1 0 -5.996439 -1.225998 0.967910 41 1 0 -5.131489 -0.311466 -3.143062 42 1 0 -3.671835 2.069779 2.213557 43 1 0 3.125027 -1.309883 3.208731 44 1 0 -2.910913 4.399971 -1.162338 45 1 0 5.162343 -1.158253 2.194921 46 1 0 3.084192 0.078943 -1.356903 47 1 0 7.292351 -0.446312 1.208411 48 1 0 5.231018 0.786337 -2.366324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.494730 0.000000 3 F 8.775937 4.676665 0.000000 4 O 4.595533 4.263555 6.293942 0.000000 5 N 5.085057 3.437586 6.064904 2.963595 0.000000 6 N 2.559783 5.357206 8.707465 3.092326 4.838762 7 N 5.968098 4.587715 6.389602 2.838502 1.354262 8 N 7.172539 4.619761 5.929871 4.774443 2.186592 9 N 9.345109 12.843958 15.751153 9.495805 11.122354 10 C 3.855883 2.890310 5.670375 1.407309 2.467019 11 C 2.835484 3.138291 6.376800 2.395836 3.830156 12 C 3.673461 2.903013 6.362836 2.409903 1.449468 13 C 5.027027 2.369391 4.133923 2.420323 2.846339 14 C 3.920154 4.144505 6.387390 2.839728 5.021908 15 C 1.745580 4.187325 7.846228 3.010936 4.324965 16 C 5.263311 1.352149 3.588374 3.733606 3.327984 17 C 6.255067 3.613711 3.610331 2.749321 3.626662 18 C 2.533974 6.283169 9.970385 4.359692 5.690309 19 C 6.571722 2.332861 2.344217 4.864636 4.356376 20 C 7.407992 4.108271 2.353846 4.136608 4.591466 21 C 5.957954 3.478474 5.773732 4.190807 1.340104 22 C 1.715241 6.049032 10.162846 5.107019 5.896384 23 C 7.516385 3.587147 1.341214 4.990750 4.872622 24 C 3.981242 7.656179 11.120983 5.148977 6.651874 25 C 7.109527 5.117600 6.274616 4.041683 2.092167 26 C 4.701063 8.757150 12.428551 6.528741 7.828147 27 C 4.972891 8.055051 11.043946 4.844219 6.670182 28 C 6.075365 10.024603 13.526703 7.447922 8.841586 29 C 6.289799 9.414708 12.259719 6.018061 7.830463 30 C 6.757320 10.319650 13.449988 7.228482 8.842442 31 C 8.187531 11.711153 14.709527 8.458142 10.083682 32 H 2.775029 2.406525 6.095397 3.307370 4.064710 33 H 3.344122 3.875180 7.413731 2.571474 2.074723 34 H 3.360605 2.277024 6.383937 3.354454 2.059058 35 H 4.388845 4.990948 6.926989 2.554927 5.217809 36 H 4.787008 3.946489 5.451459 3.135839 5.145969 37 H 3.824412 4.666756 7.082020 3.864379 5.928740 38 H 5.207818 4.568482 6.355144 0.972403 2.499148 39 H 6.453225 4.492227 4.492442 2.335335 3.881712 40 H 6.986105 2.569953 2.609463 5.835439 5.033768 41 H 8.355807 5.191376 2.597880 4.756379 5.407746 42 H 5.840781 3.040193 5.779545 4.843713 2.127525 43 H 2.452079 6.860029 11.125468 6.147019 6.715140 44 H 8.053881 6.123906 6.731616 4.644095 3.133333 45 H 4.432046 8.747327 12.673840 7.035308 8.109007 46 H 4.906998 7.423136 10.116663 3.896723 5.959441 47 H 6.773371 10.889597 14.523004 8.492824 9.773271 48 H 7.112275 9.877051 12.368974 6.162969 8.098927 6 7 8 9 10 6 N 0.000000 7 N 5.156886 0.000000 8 N 7.005846 2.251862 0.000000 9 N 7.616266 10.759619 12.849889 0.000000 10 C 3.209618 2.987316 4.417794 10.351050 0.000000 11 C 2.492645 4.479881 5.858303 10.052777 1.560219 12 C 3.576593 2.430904 3.601759 10.399033 1.549355 13 C 4.655538 3.362265 4.183129 11.791750 1.536570 14 C 3.036613 5.424632 6.916693 10.135982 2.556748 15 C 1.297674 4.942833 6.497875 8.872648 2.550431 16 C 5.525315 4.174351 4.325077 12.904794 2.574150 17 C 5.467119 3.670608 4.515889 12.167899 2.550413 18 C 1.380304 6.055632 7.839493 6.863752 4.419229 19 C 6.855135 5.069184 4.788293 14.199545 3.864439 20 C 6.807696 4.651308 4.961889 13.521434 3.844200 21 C 6.076490 2.200410 1.324538 12.377570 3.527200 22 C 2.314585 6.523110 8.018434 7.761595 4.799293 23 C 7.382602 5.244630 5.069665 14.454854 4.329175 24 C 2.460976 6.778539 8.720699 5.387794 5.526969 25 C 6.467721 1.321554 1.356135 11.876984 4.087210 26 C 3.738659 8.007204 9.868900 4.830241 6.826996 27 C 2.846650 6.520544 8.633675 4.830869 5.565016 28 C 4.877260 8.862346 10.805892 3.508006 7.922948 29 C 4.229106 7.539797 9.686006 3.509305 6.859925 30 C 5.072924 8.653899 10.722592 2.594779 7.937065 31 C 6.473729 9.788504 11.875237 1.160247 9.259117 32 H 3.327526 4.960227 5.962047 10.943312 2.141288 33 H 3.001901 2.716331 4.198519 9.423627 2.166632 34 H 4.014719 3.305273 3.916665 11.042846 2.197723 35 H 2.812345 5.364740 7.114467 9.358433 2.836459 36 H 4.070696 5.526186 6.809845 11.101453 2.772906 37 H 3.276926 6.427276 7.871771 10.199858 3.502439 38 H 3.768906 2.009823 4.090637 9.667217 1.937082 39 H 5.229489 3.593230 4.860249 11.458094 2.716870 40 H 7.596645 5.878436 5.293885 15.047294 4.725551 41 H 7.540933 5.247946 5.580927 13.919768 4.713290 42 H 6.401404 3.228216 2.155271 12.974691 3.915070 43 H 3.357509 7.372711 8.772587 7.723299 5.816491 44 H 7.187586 2.102020 2.152811 12.077000 4.927741 45 H 4.092934 8.451403 10.166651 5.631642 7.130004 46 H 2.480074 5.715008 7.889126 5.647590 4.767845 47 H 5.839210 9.838043 11.723769 3.491889 8.908547 48 H 4.861809 7.634499 9.833805 3.493781 7.175914 11 12 13 14 15 11 C 0.000000 12 C 2.551127 0.000000 13 C 2.529151 2.525763 0.000000 14 C 1.532549 3.914746 3.068453 0.000000 15 C 1.507946 2.913921 3.875866 2.496452 0.000000 16 C 3.183216 3.069196 1.393782 3.846840 4.511377 17 C 3.560510 3.647588 1.395653 3.605455 4.907375 18 C 3.674888 4.440981 5.897610 4.295016 2.219116 19 C 4.460894 4.371706 2.449201 4.864583 5.848787 20 C 4.740589 4.803023 2.439120 4.667193 6.165820 21 C 4.821778 2.527588 3.435784 6.020358 5.425418 22 C 3.917004 4.575499 6.193212 4.770161 2.437576 23 C 5.079398 5.067945 2.792717 5.182771 6.536036 24 C 4.944821 5.559772 7.029276 5.356502 3.588501 25 C 5.616417 3.477227 4.075360 6.539229 6.185051 26 C 6.162660 6.732897 8.333514 6.593858 4.723599 27 C 5.233768 5.758685 7.020824 5.447488 4.132447 28 C 7.357945 7.851493 9.432704 7.680789 5.974399 29 C 6.595369 7.030449 8.289686 6.716464 5.516731 30 C 7.543629 7.980993 9.413536 7.733814 6.305523 31 C 8.924446 9.305722 10.715422 9.048297 7.722299 32 H 1.092635 2.810399 2.643728 2.147582 2.109383 33 H 2.849737 1.091525 3.461325 4.200451 2.644429 34 H 2.742903 1.088871 2.863031 4.219034 3.085272 35 H 2.169368 4.206305 3.533454 1.090598 2.758275 36 H 2.171545 4.242926 2.693564 1.092421 3.448499 37 H 2.163329 4.707923 4.011898 1.092331 2.727151 38 H 3.227927 2.427153 2.718028 3.795887 3.751751 39 H 3.741588 3.899259 2.131591 3.602597 4.925280 40 H 5.178709 5.045407 3.424488 5.652621 6.497688 41 H 5.617689 5.715813 3.423279 5.363274 7.016309 42 H 4.974161 2.863009 3.728348 6.248922 5.579268 43 H 4.951882 5.447614 7.194946 5.812450 3.497326 44 H 6.473818 4.460517 4.876171 7.267427 7.033918 45 H 6.339427 6.941217 8.612239 6.867287 4.845704 46 H 4.594536 5.118671 6.162962 4.733977 3.736051 47 H 8.291933 8.772730 10.422570 8.636791 6.866627 48 H 7.063938 7.434713 8.526987 7.071227 6.150812 16 17 18 19 20 16 C 0.000000 17 C 2.370291 0.000000 18 C 6.651191 6.792563 0.000000 19 C 1.383746 2.783513 8.010714 0.000000 20 C 2.756427 1.390522 8.132763 2.425355 0.000000 21 C 3.447331 4.150269 6.878043 4.164910 4.772846 22 C 6.681797 7.281715 1.367270 8.036533 8.554737 23 C 2.364670 2.384042 8.642621 1.386167 1.385337 24 C 7.920348 7.765770 1.476132 9.271077 9.138656 25 C 4.639571 4.192249 7.344825 5.247360 4.844251 26 C 9.142985 9.130036 2.509134 10.506278 10.497686 27 C 8.094940 7.528019 2.486844 9.397396 8.904488 28 C 10.332456 10.120172 3.779801 11.688011 11.499790 29 C 9.413020 8.694365 3.765688 10.697091 10.058353 30 C 10.453824 9.926113 4.268998 11.775150 11.301592 31 C 11.800847 11.145933 5.703510 13.106974 12.510353 32 H 2.778496 3.852598 4.310226 4.005946 4.826760 33 H 4.123775 4.480509 3.659777 5.447833 5.728721 34 H 2.908065 4.169081 4.729745 4.190139 5.164065 35 H 4.569616 3.806980 4.113615 5.584869 4.961968 36 H 3.378870 2.980422 5.358411 4.160425 3.828734 37 H 4.569692 4.608728 4.322263 5.532864 5.562263 38 H 3.991593 2.889445 4.911308 5.042010 4.200118 39 H 3.351286 1.082816 6.574137 3.866307 2.144426 40 H 2.151514 3.866021 8.672562 1.082570 3.410938 41 H 3.839662 2.163216 8.892648 3.400824 1.083304 42 H 3.342424 4.629872 7.131588 3.985445 5.133279 43 H 7.601518 8.321441 2.212419 8.946878 9.582030 44 H 5.527946 4.734890 8.068048 6.018166 5.278755 45 H 9.280026 9.529852 2.739017 10.644932 10.871346 46 H 7.320175 6.559536 2.678432 8.579731 7.926940 47 H 11.270597 11.154338 4.653156 12.634289 12.531959 48 H 9.738233 8.766629 4.633217 10.967834 10.097173 21 22 23 24 25 21 C 0.000000 22 C 6.923803 0.000000 23 C 4.756275 8.858984 0.000000 24 C 7.894857 2.536909 9.789244 0.000000 25 C 2.096000 7.743558 5.314714 8.061713 0.000000 26 C 9.016789 3.025927 11.096616 1.401014 9.259888 27 C 7.978437 3.766192 9.727725 1.401403 7.786875 28 C 10.056348 4.406382 12.195095 2.421719 10.088743 29 C 9.133136 4.947641 10.957447 2.422960 8.750069 30 C 10.108925 5.204519 12.132456 2.793018 9.857653 31 C 11.345497 6.614789 13.403486 4.227550 10.943515 32 H 4.812529 4.220765 4.860843 5.695417 5.965735 33 H 3.241125 3.870698 6.105827 4.665859 3.884115 34 H 2.643947 4.548275 5.144157 5.994407 4.139069 35 H 6.345009 4.882057 5.718763 4.924511 6.533786 36 H 5.995097 5.791557 4.321292 6.417488 6.497211 37 H 6.895162 4.654161 5.945541 5.395818 7.558211 38 H 3.713193 5.652563 5.091943 5.591402 3.197713 39 H 4.622960 7.253383 3.368671 7.376995 4.232425 40 H 4.636080 8.549448 2.161997 9.997023 5.960165 41 H 5.591273 9.418538 2.144965 9.800743 5.335155 42 H 1.080343 6.976066 4.832618 8.267291 3.155514 43 H 7.669406 1.080077 9.832670 2.941127 8.552012 44 H 3.140601 8.577463 5.880731 8.649314 1.080601 45 H 9.220905 2.736223 11.350484 2.162925 9.687773 46 H 7.292788 4.032164 8.814843 2.148187 6.984543 47 H 10.952651 5.067236 13.190077 3.404081 11.046702 48 H 9.407737 5.886969 11.098267 3.405990 8.790007 26 27 28 29 30 26 C 0.000000 27 C 2.415265 0.000000 28 C 1.385275 2.789391 0.000000 29 C 2.790963 1.385457 2.428658 0.000000 30 C 2.407886 2.406560 1.400610 1.399719 0.000000 31 C 3.718873 3.718093 2.453448 2.452956 1.434533 32 H 6.803151 6.155243 8.074204 7.533591 8.393295 33 H 5.796556 4.891519 6.876522 6.130141 7.019507 34 H 7.054950 6.409698 8.266576 7.721317 8.560033 35 H 6.220966 4.768951 7.173963 5.951129 7.057843 36 H 7.675282 6.429444 8.746138 7.669506 8.743767 37 H 6.497490 5.657000 7.612701 6.904583 7.790318 38 H 6.947156 5.192071 7.793220 6.270978 7.499566 39 H 8.770133 6.961725 9.653090 8.036306 9.327218 40 H 11.174620 10.229829 12.404574 11.556430 12.579581 41 H 11.182799 9.438524 12.111885 10.513606 11.807892 42 H 9.322210 8.514669 10.443579 9.726958 10.627314 43 H 2.920626 4.301575 4.249221 5.300275 5.277413 44 H 9.851332 8.224947 10.573617 9.070377 10.216842 45 H 1.083997 3.403786 2.130970 3.874817 3.384652 46 H 3.393965 1.083047 3.872391 2.144033 3.391268 47 H 2.145896 3.873338 1.083958 3.410930 2.159480 48 H 3.875113 2.147315 3.410963 1.084156 2.158367 31 32 33 34 35 31 C 0.000000 32 H 9.799943 0.000000 33 H 8.334222 3.305173 0.000000 34 H 9.925371 2.576721 1.777727 0.000000 35 H 8.307799 3.057969 4.313168 4.736592 0.000000 36 H 10.032278 2.491474 4.753457 4.517149 1.775556 37 H 9.109547 2.470541 4.913579 4.847848 1.774197 38 H 8.668356 4.036922 2.569858 3.482584 3.502632 39 H 10.478724 4.301527 4.526392 4.633008 3.482472 40 H 13.937775 4.541676 6.121846 4.658692 6.467252 41 H 12.953031 5.798993 6.580244 6.167762 5.509511 42 H 11.912092 4.728802 3.635737 2.539779 6.733956 43 H 6.616037 5.155916 4.700596 5.325255 5.939394 44 H 11.208535 6.905909 4.773666 5.190835 7.145203 45 H 4.582318 6.825478 6.039058 7.099181 6.653697 46 H 4.594118 5.600177 4.355157 5.880096 3.966800 47 H 2.677222 8.946196 7.785107 9.120339 8.174685 48 H 2.676086 8.067493 6.585696 8.228219 6.196115 36 37 38 39 40 36 H 0.000000 37 H 1.771599 0.000000 38 H 3.999193 4.829249 0.000000 39 H 3.121675 4.658978 2.424986 0.000000 40 H 4.975264 6.196171 6.015239 4.948797 0.000000 41 H 4.488408 6.255175 4.751972 2.492658 4.299372 42 H 6.207777 7.015759 4.528225 5.271058 4.221086 43 H 6.829159 5.618834 6.641588 8.313744 9.393053 44 H 7.191707 8.319612 3.722205 4.612783 6.760913 45 H 7.954939 6.661832 7.493082 9.280423 11.226244 46 H 5.639247 5.102615 4.241837 5.936947 9.463904 47 H 9.714075 8.499394 8.836569 10.713276 13.313815 48 H 7.940629 7.351711 6.333088 8.003977 11.883703 41 42 43 44 45 41 H 0.000000 42 H 6.041051 0.000000 43 H 10.464806 7.655705 0.000000 44 H 5.572420 4.171986 9.388357 0.000000 45 H 11.626439 9.405490 2.280670 10.360623 0.000000 46 H 8.416662 7.896551 4.772370 7.392592 4.297071 47 H 13.164547 11.293999 4.702512 11.541816 2.452956 48 H 10.449405 10.093728 6.317482 8.988826 4.958942 46 47 48 46 H 0.000000 47 H 4.956343 0.000000 48 H 2.475520 4.306652 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2843756 0.0623464 0.0595242 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.6429074142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3101.6007358148 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.003681 0.011912 0.004033 Rot= 1.000000 -0.000453 -0.000103 0.000643 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 4.00D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3367 2484. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 602. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1332 232. Error on total polarization charges = 0.01033 SCF Done: E(RwB97XD) = -1794.99589141 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 -0.000388786 -0.000057597 0.000041482 2 9 -0.000118695 -0.000695670 0.000221942 3 9 0.000104570 -0.000054421 0.000078377 4 8 -0.000018337 -0.000339367 0.000424713 5 7 0.000732056 0.000972793 -0.000799636 6 7 0.000401524 0.000289387 0.000227471 7 7 0.001115510 -0.001284546 -0.000609764 8 7 -0.000940052 0.000383205 0.000607319 9 7 -0.000527891 -0.000117809 0.000156110 10 6 -0.000086754 -0.000077679 0.000161645 11 6 -0.000119954 0.000836056 -0.000824152 12 6 0.000603544 0.000171618 -0.000135561 13 6 -0.000119003 0.000367590 -0.000482484 14 6 0.000134603 0.000160972 0.000084943 15 6 0.000569656 0.000166498 -0.000001498 16 6 0.000096897 -0.000109137 -0.000341026 17 6 0.000350796 -0.000369051 0.000467698 18 6 -0.000391353 -0.000145477 -0.000766426 19 6 -0.000197786 0.000001553 -0.000269940 20 6 -0.000201616 -0.000138690 0.000240104 21 6 -0.000001822 0.001579098 -0.001589073 22 6 -0.000158521 0.000028251 0.000188116 23 6 -0.000050117 0.000132181 -0.000063032 24 6 -0.000054284 0.000175990 -0.000391793 25 6 -0.000354378 -0.001686390 0.002394194 26 6 -0.000347987 0.000188511 -0.000525260 27 6 -0.000348867 -0.000434746 0.000955161 28 6 -0.000308013 0.000241757 -0.000630285 29 6 0.000414018 -0.000172365 0.000674676 30 6 0.000014818 -0.000019847 0.000125634 31 6 0.001059731 0.000190820 -0.000266175 32 1 -0.000703691 -0.000105783 0.000491486 33 1 0.000158977 -0.000077431 -0.000160856 34 1 0.000237810 0.000087107 -0.000141865 35 1 0.000057067 0.000170054 0.000048505 36 1 -0.000048004 0.000026285 0.000027558 37 1 0.000130940 -0.000075508 -0.000021586 38 1 -0.000410439 -0.000251197 0.000215799 39 1 0.000313350 0.000123547 0.000083229 40 1 0.000033014 0.000039759 -0.000104791 41 1 0.000006081 0.000002248 0.000157279 42 1 -0.000226051 0.000114817 -0.000131510 43 1 -0.000164313 0.000069520 -0.000071996 44 1 -0.000052848 -0.000101999 0.000242590 45 1 -0.000046756 -0.000117901 0.000075135 46 1 -0.000412444 -0.000140235 0.000043396 47 1 0.000109560 0.000088827 -0.000212085 48 1 0.000154238 -0.000035598 0.000106229 ------------------------------------------------------------------- Cartesian Forces: Max 0.002394194 RMS 0.000476186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001952231 RMS 0.000430245 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=-2.80D-04 R= 3.77D-01 Trust test= 3.77D-01 RLast= 2.14D-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 0.04602 Eigenvalues --- 0.04816 0.05172 0.05394 0.05596 0.05674 Eigenvalues --- 0.05840 0.06436 0.07025 0.09153 0.12614 Eigenvalues --- 0.13856 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 --- 0.17037 0.18296 0.20092 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 --- 0.25998 0.26272 0.27953 0.28899 0.29184 Eigenvalues --- 0.29685 0.30264 0.32031 0.32667 0.34492 Eigenvalues --- 0.34501 0.34532 0.34596 0.34777 0.35058 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 0.38327 0.40162 0.41942 0.42517 Eigenvalues --- 0.42867 0.43125 0.44462 0.45715 0.46117 Eigenvalues --- 0.46795 0.47006 0.47276 0.47477 0.47766 Eigenvalues --- 0.47837 0.48227 0.48443 0.49786 0.51811 Eigenvalues --- 0.52756 0.52985 0.55193 0.56110 0.59692 Eigenvalues --- 0.61268 0.65043 1.28017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.17255137D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.29601 0.32933 0.37466 Iteration 1 RMS(Cart)= 0.03261522 RMS(Int)= 0.00020082 Iteration 2 RMS(Cart)= 0.00037468 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29867 -0.00019 0.00269 -0.00333 -0.00065 3.29802 R2 3.24134 0.00002 0.00252 -0.00273 -0.00020 3.24113 R3 2.55519 0.00026 0.00271 -0.00281 -0.00010 2.55509 R4 2.53453 -0.00011 -0.00351 0.00381 0.00031 2.53483 R5 2.65943 -0.00092 -0.00376 0.00303 -0.00073 2.65870 R6 1.83757 -0.00018 -0.00028 0.00026 -0.00002 1.83755 R7 2.55918 -0.00155 -0.00141 0.00004 -0.00138 2.55781 R8 2.73910 -0.00017 -0.00197 0.00222 0.00025 2.73935 R9 2.53243 0.00074 0.00269 -0.00217 0.00051 2.53294 R10 2.45225 -0.00042 -0.00299 0.00297 -0.00002 2.45223 R11 2.60840 -0.00101 -0.00197 0.00101 -0.00096 2.60744 R12 2.49737 0.00046 0.00073 -0.00033 0.00040 2.49778 R13 2.50301 -0.00159 -0.00421 0.00321 -0.00100 2.50202 R14 2.56272 -0.00062 -0.00169 0.00108 -0.00061 2.56211 R15 2.19255 -0.00056 -0.00084 0.00070 -0.00014 2.19241 R16 2.94839 -0.00157 -0.00032 -0.00288 -0.00320 2.94519 R17 2.92786 -0.00006 -0.00024 -0.00024 -0.00048 2.92738 R18 2.90370 -0.00011 -0.00083 0.00090 0.00007 2.90377 R19 2.89610 -0.00029 -0.00058 0.00017 -0.00042 2.89568 R20 2.84961 -0.00046 -0.00114 0.00033 -0.00081 2.84879 R21 2.06478 0.00081 0.00194 -0.00126 0.00068 2.06547 R22 2.06268 0.00012 0.00036 -0.00020 0.00017 2.06285 R23 2.05767 -0.00024 0.00026 -0.00034 -0.00008 2.05759 R24 2.63387 0.00025 -0.00093 0.00137 0.00044 2.63430 R25 2.63740 -0.00078 -0.00097 0.00028 -0.00070 2.63671 R26 2.06093 0.00006 -0.00035 0.00054 0.00019 2.06112 R27 2.06438 0.00003 0.00027 -0.00028 -0.00001 2.06437 R28 2.06421 0.00011 0.00026 -0.00012 0.00014 2.06435 R29 2.61490 0.00018 -0.00031 0.00058 0.00027 2.61517 R30 2.62771 0.00010 -0.00049 0.00065 0.00016 2.62786 R31 2.04623 0.00018 0.00038 -0.00024 0.00014 2.04636 R32 2.58377 0.00033 0.00001 0.00037 0.00038 2.58414 R33 2.78949 -0.00035 -0.00051 -0.00001 -0.00052 2.78896 R34 2.61948 -0.00034 0.00025 -0.00069 -0.00044 2.61904 R35 2.04576 -0.00011 -0.00021 0.00006 -0.00014 2.04562 R36 2.61791 -0.00032 0.00004 -0.00045 -0.00041 2.61750 R37 2.04715 -0.00015 -0.00017 -0.00004 -0.00021 2.04693 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 2.64753 -0.00038 -0.00163 0.00137 -0.00027 2.64726 R41 2.64827 -0.00119 -0.00164 0.00035 -0.00129 2.64698 R42 2.04204 -0.00024 -0.00037 0.00002 -0.00035 2.04169 R43 2.61779 0.00033 0.00014 0.00024 0.00038 2.61817 R44 2.04846 0.00012 0.00085 -0.00077 0.00008 2.04853 R45 2.61813 0.00053 0.00040 0.00016 0.00056 2.61870 R46 2.04666 0.00031 0.00073 -0.00031 0.00041 2.04708 R47 2.64677 -0.00075 -0.00137 0.00061 -0.00075 2.64602 R48 2.04838 -0.00003 0.00022 -0.00029 -0.00007 2.04832 R49 2.64509 -0.00036 -0.00096 0.00064 -0.00032 2.64477 R50 2.04876 -0.00011 0.00013 -0.00032 -0.00019 2.04856 R51 2.71087 0.00053 0.00146 -0.00090 0.00056 2.71143 A1 1.56289 -0.00048 -0.00205 0.00139 -0.00067 1.56222 A2 1.87745 -0.00078 0.00014 -0.00232 -0.00218 1.87527 A3 2.09774 -0.00057 -0.00140 0.00068 -0.00072 2.09702 A4 1.91122 0.00025 -0.00094 0.00124 0.00030 1.91152 A5 2.26715 0.00031 0.00209 -0.00200 0.00010 2.26725 A6 1.95275 -0.00016 0.00150 -0.00230 -0.00080 1.95195 A7 1.79523 -0.00153 -0.00233 -0.00075 -0.00308 1.79215 A8 1.79528 -0.00164 -0.00233 -0.00183 -0.00416 1.79112 A9 1.87735 0.00053 0.00020 -0.00243 -0.00224 1.87511 A10 1.90407 -0.00067 -0.00157 -0.00073 -0.00231 1.90177 A11 1.92903 -0.00039 -0.00047 0.00040 -0.00007 1.92897 A12 1.92425 -0.00043 0.00046 -0.00123 -0.00079 1.92346 A13 1.91130 -0.00058 -0.00324 0.00446 0.00122 1.91252 A14 1.91750 0.00151 0.00453 -0.00053 0.00400 1.92151 A15 1.94633 0.00025 -0.00240 0.00261 0.00023 1.94655 A16 1.96253 -0.00044 -0.00253 -0.00000 -0.00252 1.96001 A17 1.85530 -0.00007 0.00013 0.00023 0.00035 1.85565 A18 1.92651 0.00003 -0.00111 0.00060 -0.00049 1.92602 A19 1.89585 0.00008 0.00444 -0.00250 0.00193 1.89778 A20 1.87332 0.00016 0.00197 -0.00124 0.00073 1.87405 A21 1.93139 0.00003 0.00134 -0.00141 -0.00007 1.93132 A22 1.89637 -0.00004 0.00011 -0.00033 -0.00021 1.89616 A23 1.87753 0.00013 0.00201 -0.00111 0.00090 1.87843 A24 1.90278 -0.00032 -0.00464 0.00328 -0.00135 1.90143 A25 1.94835 0.00019 0.00004 0.00082 0.00087 1.94921 A26 1.90657 0.00001 0.00123 -0.00136 -0.00013 1.90645 A27 2.14390 0.00127 0.00265 -0.00096 0.00171 2.14561 A28 2.10823 -0.00123 -0.00259 0.00105 -0.00152 2.10671 A29 2.03098 -0.00004 -0.00000 -0.00014 -0.00014 2.03084 A30 1.92775 -0.00027 -0.00507 0.00462 -0.00045 1.92730 A31 1.92887 -0.00003 0.00010 -0.00011 -0.00000 1.92887 A32 1.91763 0.00011 0.00133 -0.00102 0.00031 1.91794 A33 1.89977 0.00012 0.00150 -0.00149 0.00001 1.89978 A34 1.89775 0.00005 0.00087 -0.00102 -0.00015 1.89760 A35 1.89135 0.00003 0.00139 -0.00111 0.00029 1.89164 A36 1.98456 0.00053 0.00055 0.00053 0.00108 1.98564 A37 2.11354 -0.00023 0.00141 -0.00213 -0.00070 2.11284 A38 2.18499 -0.00031 -0.00190 0.00154 -0.00035 2.18464 A39 2.08172 0.00049 0.00026 0.00064 0.00090 2.08262 A40 2.04213 -0.00032 -0.00022 -0.00042 -0.00063 2.04150 A41 2.15929 -0.00017 -0.00002 -0.00023 -0.00025 2.15904 A42 2.13267 0.00012 -0.00028 0.00051 0.00022 2.13290 A43 2.06113 -0.00035 -0.00414 0.00392 -0.00022 2.06091 A44 2.08936 0.00023 0.00442 -0.00442 -0.00000 2.08936 A45 2.00347 0.00007 -0.00065 0.00086 0.00021 2.00368 A46 2.07598 -0.00073 -0.00316 0.00184 -0.00132 2.07466 A47 2.20368 0.00066 0.00379 -0.00271 0.00108 2.20476 A48 2.04609 0.00011 0.00100 -0.00082 0.00019 2.04628 A49 2.11155 -0.00001 0.00065 -0.00070 -0.00006 2.11150 A50 2.12553 -0.00010 -0.00165 0.00152 -0.00013 2.12541 A51 2.06603 0.00010 0.00139 -0.00136 0.00003 2.06606 A52 2.11990 -0.00001 0.00112 -0.00121 -0.00009 2.11981 A53 2.09725 -0.00009 -0.00252 0.00258 0.00006 2.09731 A54 1.92488 0.00096 0.00222 0.00012 0.00234 1.92722 A55 2.14113 -0.00023 -0.00056 0.00031 -0.00025 2.14088 A56 2.21714 -0.00073 -0.00164 -0.00048 -0.00211 2.21503 A57 1.92107 0.00004 0.00065 -0.00047 0.00018 1.92125 A58 2.11051 -0.00008 0.00129 -0.00179 -0.00051 2.11001 A59 2.25152 0.00004 -0.00194 0.00228 0.00033 2.25185 A60 2.06847 -0.00002 0.00067 -0.00077 -0.00010 2.06837 A61 2.08341 0.00014 0.00143 -0.00127 0.00016 2.08357 A62 2.13130 -0.00012 -0.00210 0.00204 -0.00006 2.13124 A63 2.11854 0.00078 0.00299 -0.00149 0.00150 2.12004 A64 2.08683 -0.00065 -0.00301 0.00187 -0.00113 2.08570 A65 2.07781 -0.00014 0.00001 -0.00038 -0.00036 2.07745 A66 1.99805 0.00195 0.00337 0.00118 0.00455 2.00259 A67 2.12549 -0.00087 -0.00100 -0.00097 -0.00197 2.12352 A68 2.15963 -0.00108 -0.00237 -0.00019 -0.00257 2.15707 A69 2.10697 0.00013 0.00022 0.00004 0.00025 2.10722 A70 2.10265 -0.00012 -0.00140 0.00123 -0.00017 2.10248 A71 2.07351 -0.00001 0.00116 -0.00126 -0.00010 2.07342 A72 2.10805 -0.00007 -0.00154 0.00151 -0.00002 2.10802 A73 2.07925 -0.00027 -0.00328 0.00270 -0.00058 2.07867 A74 2.09589 0.00034 0.00482 -0.00421 0.00061 2.09649 A75 2.08756 0.00023 0.00146 -0.00109 0.00037 2.08793 A76 2.09799 0.00014 0.00213 -0.00176 0.00037 2.09836 A77 2.09762 -0.00037 -0.00359 0.00285 -0.00075 2.09687 A78 2.08655 0.00043 0.00301 -0.00231 0.00070 2.08725 A79 2.09979 -0.00006 0.00056 -0.00060 -0.00004 2.09976 A80 2.09684 -0.00038 -0.00357 0.00291 -0.00067 2.09618 A81 2.09941 -0.00058 -0.00317 0.00223 -0.00095 2.09846 A82 2.09169 0.00019 0.00081 -0.00044 0.00037 2.09206 A83 2.09208 0.00040 0.00236 -0.00179 0.00057 2.09266 A84 3.13956 0.00019 0.00155 0.00222 0.00377 3.14333 A85 3.14143 -0.00003 -0.00048 0.00003 -0.00045 3.14098 D1 0.00701 0.00000 -0.00023 0.00032 0.00009 0.00709 D2 3.13393 0.00010 0.00731 -0.00413 0.00316 3.13709 D3 -0.00417 -0.00005 -0.00041 -0.00148 -0.00190 -0.00606 D4 3.12517 -0.00005 -0.00094 -0.00048 -0.00141 3.12376 D5 -2.83741 -0.00015 0.00729 -0.00701 0.00028 -2.83713 D6 -0.75018 -0.00074 0.00707 -0.01031 -0.00324 -0.75341 D7 1.35997 0.00045 0.01138 -0.01118 0.00020 1.36016 D8 3.03458 0.00007 -0.00055 0.00177 0.00121 3.03579 D9 0.00835 0.00012 0.00123 0.00255 0.00379 0.01213 D10 -1.04103 0.00037 0.00115 0.00648 0.00762 -1.03341 D11 1.04752 -0.00003 -0.00366 0.00945 0.00579 1.05331 D12 3.10956 0.00003 -0.00103 0.00705 0.00602 3.11558 D13 1.95866 0.00029 -0.00136 0.00581 0.00445 1.96311 D14 -2.23597 -0.00011 -0.00617 0.00879 0.00262 -2.23335 D15 -0.17393 -0.00005 -0.00354 0.00639 0.00285 -0.17108 D16 -0.01472 -0.00013 -0.00109 -0.00272 -0.00380 -0.01852 D17 3.13515 -0.00015 -0.00501 0.00259 -0.00241 3.13274 D18 -3.02626 0.00001 0.00127 -0.00210 -0.00083 -3.02710 D19 0.12360 -0.00001 -0.00265 0.00321 0.00056 0.12416 D20 -0.00771 0.00005 0.00079 0.00096 0.00175 -0.00596 D21 -3.13394 -0.00005 -0.00711 0.00565 -0.00147 -3.13540 D22 0.00446 -0.00009 -0.00115 -0.00219 -0.00334 0.00112 D23 -3.12719 -0.00002 0.00046 -0.00091 -0.00044 -3.12763 D24 0.00054 -0.00009 -0.00108 -0.00162 -0.00270 -0.00216 D25 3.13653 -0.00006 -0.00165 0.00029 -0.00136 3.13517 D26 0.01395 0.00005 0.00037 0.00158 0.00194 0.01589 D27 -3.13637 0.00007 0.00450 -0.00402 0.00049 -3.13588 D28 -0.00901 0.00003 0.00047 0.00008 0.00056 -0.00846 D29 3.13830 -0.00001 0.00105 -0.00187 -0.00082 3.13748 D30 -0.94011 0.00014 0.01845 0.00791 0.02636 -0.91375 D31 1.23462 0.00003 0.01325 0.01072 0.02397 1.25858 D32 -3.00355 -0.00005 0.01434 0.00936 0.02370 -2.97985 D33 -3.01445 0.00088 0.01997 0.01094 0.03091 -2.98354 D34 -0.83972 0.00077 0.01477 0.01375 0.02851 -0.81121 D35 1.20530 0.00069 0.01586 0.01239 0.02825 1.23355 D36 1.15696 -0.00035 0.01614 0.00951 0.02565 1.18262 D37 -2.95149 -0.00046 0.01094 0.01232 0.02326 -2.92824 D38 -0.90647 -0.00054 0.01203 0.01096 0.02299 -0.88348 D39 1.23716 -0.00024 -0.00955 0.00859 -0.00096 1.23620 D40 -0.84753 -0.00000 -0.00760 0.00779 0.00019 -0.84734 D41 -2.95544 0.00008 -0.00608 0.00678 0.00070 -2.95474 D42 -2.98807 -0.00025 -0.00999 0.00447 -0.00552 -2.99359 D43 1.21042 -0.00002 -0.00803 0.00367 -0.00437 1.20605 D44 -0.89749 0.00006 -0.00652 0.00266 -0.00386 -0.90135 D45 -0.88001 -0.00027 -0.01080 0.00889 -0.00192 -0.88193 D46 -2.96470 -0.00004 -0.00885 0.00809 -0.00076 -2.96547 D47 1.21057 0.00004 -0.00733 0.00707 -0.00026 1.21032 D48 -3.03938 -0.00052 -0.03138 -0.00421 -0.03559 -3.07497 D49 0.08846 -0.00023 -0.02200 -0.00839 -0.03039 0.05807 D50 1.17861 -0.00058 -0.02934 -0.00422 -0.03356 1.14505 D51 -1.97674 -0.00029 -0.01997 -0.00840 -0.02836 -2.00510 D52 -0.93724 -0.00063 -0.03070 -0.00521 -0.03591 -0.97316 D53 2.19059 -0.00034 -0.02133 -0.00938 -0.03072 2.15988 D54 1.12276 -0.00019 -0.00157 -0.00473 -0.00631 1.11645 D55 -0.98057 -0.00014 -0.00021 -0.00581 -0.00602 -0.98659 D56 -3.06689 -0.00023 -0.00285 -0.00372 -0.00658 -3.07346 D57 -1.07202 0.00019 0.00430 -0.00711 -0.00281 -1.07483 D58 3.10784 0.00023 0.00566 -0.00819 -0.00253 3.10531 D59 1.02152 0.00014 0.00303 -0.00611 -0.00308 1.01844 D60 -3.12148 -0.00008 -0.00009 -0.00447 -0.00457 -3.12604 D61 1.05839 -0.00003 0.00127 -0.00555 -0.00428 1.05410 D62 -1.02793 -0.00012 -0.00137 -0.00347 -0.00483 -1.03277 D63 1.93188 -0.00017 -0.00354 -0.00063 -0.00417 1.92771 D64 -1.22615 -0.00006 0.00490 -0.00562 -0.00072 -1.22687 D65 -2.16571 -0.00015 -0.00939 0.00326 -0.00613 -2.17183 D66 0.95945 -0.00004 -0.00094 -0.00173 -0.00267 0.95678 D67 -0.10239 0.00006 -0.00350 -0.00014 -0.00365 -0.10604 D68 3.02277 0.00017 0.00494 -0.00514 -0.00019 3.02258 D69 -0.00281 -0.00023 0.00084 -0.00222 -0.00139 -0.00419 D70 3.12838 0.00009 0.00503 -0.00319 0.00183 3.13021 D71 -3.13121 -0.00050 -0.00814 0.00178 -0.00636 -3.13757 D72 -0.00002 -0.00018 -0.00396 0.00081 -0.00315 -0.00317 D73 -3.13071 -0.00008 -0.00494 0.00368 -0.00127 -3.13198 D74 0.01869 -0.00019 -0.00599 0.00393 -0.00207 0.01662 D75 -0.00202 0.00021 0.00385 -0.00024 0.00361 0.00159 D76 -3.13581 0.00010 0.00280 0.00001 0.00281 -3.13299 D77 3.13311 0.00036 0.00541 -0.00158 0.00383 3.13694 D78 -0.00562 0.00028 0.00429 -0.00143 0.00286 -0.00276 D79 0.00171 0.00004 0.00131 -0.00063 0.00068 0.00238 D80 -3.13703 -0.00004 0.00019 -0.00049 -0.00029 -3.13732 D81 0.00226 -0.00009 -0.00118 -0.00046 -0.00164 0.00062 D82 -3.13916 -0.00008 -0.00189 0.00081 -0.00109 -3.14025 D83 3.13593 0.00002 -0.00015 -0.00067 -0.00083 3.13510 D84 -0.00550 0.00003 -0.00086 0.00059 -0.00028 -0.00577 D85 0.00086 0.00009 0.00096 0.00237 0.00334 0.00420 D86 -3.12720 0.00010 0.00151 0.00130 0.00281 -3.12439 D87 3.13167 -0.00000 -0.00086 0.00102 0.00017 3.13184 D88 0.00361 0.00000 -0.00031 -0.00005 -0.00036 0.00325 D89 -2.93784 -0.00002 -0.00293 0.00262 -0.00031 -2.93814 D90 0.20610 -0.00005 -0.00269 0.00129 -0.00140 0.20470 D91 0.21494 0.00008 -0.00106 0.00403 0.00297 0.21791 D92 -2.92431 0.00005 -0.00082 0.00270 0.00188 -2.92243 D93 -3.14053 -0.00004 -0.00079 -0.00005 -0.00084 -3.14137 D94 -0.00146 0.00009 0.00165 -0.00013 0.00152 0.00006 D95 -0.00182 0.00004 0.00035 -0.00020 0.00014 -0.00168 D96 3.13725 0.00017 0.00278 -0.00028 0.00250 3.13975 D97 3.13861 0.00007 0.00075 0.00057 0.00132 3.13993 D98 -0.00044 -0.00007 -0.00171 0.00066 -0.00105 -0.00149 D99 -0.00315 0.00006 0.00145 -0.00067 0.00078 -0.00237 D100 3.14098 -0.00007 -0.00101 -0.00059 -0.00160 3.13938 D101 -3.13098 -0.00001 0.00115 -0.00188 -0.00074 -3.13171 D102 0.02203 0.00002 0.00279 -0.00285 -0.00006 0.02197 D103 0.00829 0.00002 0.00091 -0.00056 0.00035 0.00864 D104 -3.12189 0.00005 0.00255 -0.00153 0.00102 -3.12087 D105 3.13332 0.00001 -0.00157 0.00219 0.00062 3.13394 D106 -0.00481 -0.00002 -0.00300 0.00312 0.00012 -0.00469 D107 -0.00599 -0.00002 -0.00134 0.00089 -0.00045 -0.00643 D108 3.13906 -0.00005 -0.00277 0.00183 -0.00094 3.13812 D109 -0.00495 -0.00000 0.00023 -0.00037 -0.00014 -0.00509 D110 -3.14071 0.00002 0.00055 -0.00014 0.00041 -3.14030 D111 3.12542 -0.00004 -0.00141 0.00060 -0.00080 3.12461 D112 -0.01034 -0.00001 -0.00108 0.00083 -0.00025 -0.01060 D113 0.00040 0.00002 0.00063 -0.00030 0.00034 0.00073 D114 -3.13838 -0.00001 -0.00003 -0.00036 -0.00039 -3.13877 D115 3.13850 0.00004 0.00207 -0.00122 0.00084 3.13933 D116 -0.00027 0.00001 0.00140 -0.00129 0.00011 -0.00017 D117 -0.00077 -0.00000 -0.00094 0.00097 0.00003 -0.00074 D118 -3.14061 0.00003 -0.00026 0.00109 0.00084 -3.13977 D119 3.13499 -0.00002 -0.00125 0.00073 -0.00052 3.13447 D120 -0.00485 0.00001 -0.00056 0.00085 0.00029 -0.00456 D121 0.00303 -0.00000 0.00052 -0.00064 -0.00012 0.00291 D122 -3.14031 -0.00003 -0.00017 -0.00076 -0.00094 -3.14125 D123 -3.14138 0.00003 0.00118 -0.00058 0.00061 -3.14077 D124 -0.00153 -0.00000 0.00049 -0.00070 -0.00021 -0.00174 Item Value Threshold Converged? Maximum Force 0.001952 0.000002 NO RMS Force 0.000430 0.000001 NO Maximum Displacement 0.129311 0.000006 NO RMS Displacement 0.032611 0.000004 NO Predicted change in Energy=-1.088661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760236 -1.697073 2.589178 2 9 0 -3.543407 -1.004486 1.767352 3 9 0 -7.001819 -0.947533 -1.379541 4 8 0 -0.821786 0.234652 -1.278478 5 7 0 -2.118981 2.016418 0.697910 6 7 0 1.557512 -1.049222 0.243969 7 7 0 -1.857010 2.726631 -0.424152 8 7 0 -3.668574 3.559822 0.629081 9 7 0 8.644721 0.979473 -1.658023 10 6 0 -1.515280 -0.222726 -0.143004 11 6 0 -0.876953 -1.580613 0.278532 12 6 0 -1.360178 0.817408 0.994440 13 6 0 -3.002497 -0.431736 -0.468063 14 6 0 -0.812662 -2.560883 -0.897465 15 6 0 0.489752 -1.404901 0.889964 16 6 0 -3.942364 -0.806972 0.490644 17 6 0 -3.482341 -0.239715 -1.764095 18 6 0 2.659327 -0.980897 1.071721 19 6 0 -5.287226 -0.986900 0.218388 20 6 0 -4.823416 -0.409151 -2.090583 21 6 0 -3.205573 2.517667 1.301796 22 6 0 2.414549 -1.295737 2.379748 23 6 0 -5.703364 -0.780379 -1.087368 24 6 0 3.956672 -0.572338 0.498896 25 6 0 -2.812332 3.640087 -0.419076 26 6 0 5.150527 -0.713136 1.218151 27 6 0 4.000645 -0.029769 -0.791725 28 6 0 6.358686 -0.313759 0.670061 29 6 0 5.203081 0.371025 -1.351929 30 6 0 6.387432 0.231051 -0.619493 31 6 0 7.636103 0.644261 -1.192913 32 1 0 -1.528133 -1.999826 1.049809 33 1 0 -0.306197 1.085709 1.088010 34 1 0 -1.717139 0.428399 1.946701 35 1 0 -0.155772 -2.175922 -1.678443 36 1 0 -1.807916 -2.718490 -1.319367 37 1 0 -0.426073 -3.524367 -0.557469 38 1 0 -1.015697 1.182476 -1.376325 39 1 0 -2.774547 0.044383 -2.532838 40 1 0 -5.979955 -1.275333 0.998598 41 1 0 -5.182596 -0.258020 -3.101252 42 1 0 -3.608244 2.103861 2.214802 43 1 0 3.097248 -1.303417 3.216520 44 1 0 -2.886839 4.387249 -1.195925 45 1 0 5.145881 -1.147858 2.211192 46 1 0 3.078536 0.076606 -1.350174 47 1 0 7.277667 -0.427597 1.233446 48 1 0 5.227894 0.792388 -2.350432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435811 0.000000 3 F 8.749973 4.676193 0.000000 4 O 4.603597 4.268462 6.292899 0.000000 5 N 5.065254 3.506930 6.078068 2.960323 0.000000 6 N 2.560345 5.323728 8.712535 3.102778 4.808411 7 N 5.958128 4.644121 6.393849 2.830463 1.353534 8 N 7.147816 4.705767 5.954942 4.774907 2.188166 9 N 9.347070 12.814825 15.767216 9.503345 11.067202 10 C 3.849219 2.893771 5.670668 1.406922 2.466852 11 C 2.834261 3.107811 6.376831 2.392177 3.828465 12 C 3.655401 2.946724 6.370158 2.407410 1.449599 13 C 5.010584 2.370170 4.134176 2.419989 2.851938 14 C 3.921333 4.120751 6.414122 2.821395 5.020297 15 C 1.745237 4.146868 7.841140 3.018345 4.306715 16 C 5.225951 1.352095 3.588539 3.735342 3.367375 17 C 6.250946 3.613823 3.610487 2.745797 3.606987 18 C 2.534193 6.241665 9.967324 4.372544 5.652952 19 C 6.534278 2.332488 2.344089 4.865486 4.391769 20 C 7.398382 4.108102 2.353907 4.133647 4.579634 21 C 5.928661 3.568815 5.797298 4.189559 1.340376 22 C 1.715134 5.996424 10.145023 5.118454 5.861045 23 C 7.492359 3.586790 1.341376 4.989651 4.884373 24 C 3.981395 7.618853 11.124649 5.161778 6.607180 25 C 7.092115 5.185267 6.286537 4.037057 2.089185 26 C 4.703457 8.716135 12.429097 6.542169 7.782472 27 C 4.970981 8.025688 11.056311 4.854141 6.622365 28 C 6.077763 9.986621 13.531652 7.460344 8.792118 29 C 6.288738 9.387385 12.275950 6.026858 7.779573 30 C 6.758592 10.288107 13.462495 7.239275 8.791027 31 C 8.189238 11.681738 14.725400 8.468234 10.030938 32 H 2.774517 2.359428 6.080321 3.303443 4.074697 33 H 3.336863 3.912794 7.419854 2.567176 2.074750 34 H 3.326829 2.328214 6.394131 3.352756 2.059797 35 H 4.391008 4.972106 6.961798 2.532670 5.203553 36 H 4.787005 3.934154 5.487853 3.113708 5.156115 37 H 3.827233 4.633828 7.110296 3.847943 5.928087 38 H 5.212576 4.588554 6.353787 0.972392 2.493020 39 H 6.462383 4.492538 4.492641 2.328711 3.841409 40 H 6.938154 2.569261 2.609062 5.837109 5.082633 41 H 8.352790 5.191093 2.597939 4.752041 5.384462 42 H 5.802660 3.141057 5.809187 4.843686 2.127559 43 H 2.451561 6.803510 11.101422 6.158692 6.676357 44 H 8.040344 6.187318 6.739932 4.638461 3.130025 45 H 4.436034 8.701798 12.668864 7.049977 8.067273 46 H 4.902952 7.398503 10.132288 3.904181 5.913688 47 H 6.776908 10.849585 14.525899 8.505849 9.724043 48 H 7.110353 9.854979 12.390957 6.169180 8.047808 6 7 8 9 10 6 N 0.000000 7 N 5.134435 0.000000 8 N 6.978794 2.255054 0.000000 9 N 7.613258 10.717339 12.786957 0.000000 10 C 3.205447 2.982370 4.420460 10.342445 0.000000 11 C 2.492025 4.472877 5.860043 10.048211 1.558528 12 C 3.544070 2.429893 3.603195 10.351803 1.549101 13 C 4.656389 3.359963 4.192842 11.792591 1.536608 14 C 3.034092 5.410406 6.924565 10.126927 2.555359 15 C 1.297663 4.929884 6.481374 8.870231 2.546510 16 C 5.510732 4.203796 4.377559 12.893520 2.575575 17 C 5.485229 3.638180 4.494269 12.188654 2.549030 18 C 1.379797 6.031642 7.801051 6.864363 4.413358 19 C 6.845070 5.096033 4.843696 14.194601 3.865507 20 C 6.824666 4.627060 4.948029 13.546442 3.843381 21 C 6.043895 2.200268 1.324010 12.310809 3.529064 22 C 2.314484 6.502886 7.977824 7.764999 4.791575 23 C 7.386817 5.247229 5.091554 14.466868 4.329302 24 C 2.459344 6.747897 8.673872 5.388712 5.520554 25 C 6.443972 1.321766 1.355812 11.826999 4.084101 26 C 3.737879 7.977139 9.817419 4.831841 6.821014 27 C 2.842682 6.484210 8.586080 4.830785 5.557292 28 C 4.875831 8.828303 10.749523 3.509755 7.916356 29 C 4.225419 7.500303 9.633228 3.508388 6.852037 30 C 5.070778 8.616085 10.665969 2.595001 7.930057 31 C 6.471614 9.749178 11.815916 1.160174 9.252124 32 H 3.327796 4.961867 5.972285 10.940545 2.140339 33 H 2.956983 2.717404 4.199694 9.363274 2.165475 34 H 3.975676 3.304903 3.917912 10.984801 2.198085 35 H 2.810776 5.338772 7.110781 9.349097 2.832103 36 H 4.068978 5.518439 6.831962 11.092666 2.774582 37 H 3.271583 6.414073 7.880828 10.187006 3.501283 38 H 3.771900 1.999714 4.087931 9.666656 1.935267 39 H 5.260547 3.533113 4.811998 11.490838 2.714480 40 H 7.578522 5.919342 5.371941 15.034059 4.727003 41 H 7.566079 5.209081 5.548294 13.957399 4.711866 42 H 6.364837 3.227807 2.153595 12.899541 3.918259 43 H 3.357300 7.351221 8.724808 7.729632 5.807728 44 H 7.168038 2.100912 2.150905 12.033426 4.923585 45 H 4.093420 8.425983 10.117309 5.633670 7.125249 46 H 2.474326 5.678007 7.846893 5.647332 4.759202 47 H 5.838292 9.805055 11.665545 3.494177 8.902387 48 H 4.857380 7.592609 9.781785 3.491295 7.167537 11 12 13 14 15 11 C 0.000000 12 C 2.548830 0.000000 13 C 2.528885 2.529128 0.000000 14 C 1.532329 3.910489 3.084320 0.000000 15 C 1.507517 2.893408 3.871317 2.495492 0.000000 16 C 3.168636 3.091942 1.394012 3.846828 4.490059 17 C 3.571887 3.637388 1.395285 3.642259 4.917236 18 C 3.673430 4.404123 5.893112 4.292873 2.218078 19 C 4.450464 4.390842 2.449369 4.872810 5.830885 20 C 4.749694 4.797482 2.439021 4.705276 6.172919 21 C 4.823426 2.528009 3.445667 6.029464 5.404773 22 C 3.915386 4.542359 6.180689 4.770284 2.436435 23 C 5.079400 5.074457 2.792808 5.208189 6.531046 24 C 4.942581 5.517776 7.027433 5.352633 3.586869 25 C 5.611422 3.474808 4.076555 6.532959 6.170028 26 C 6.161649 6.691927 8.330324 6.591633 4.723248 27 C 5.228912 5.713713 7.022131 5.439268 4.128611 28 C 7.356132 7.808048 9.430853 7.676908 5.973552 29 C 6.590455 6.984345 8.291993 6.707591 5.513209 30 C 7.540548 7.935619 9.414509 7.727452 6.303763 31 C 8.921174 9.259999 10.717415 9.041121 7.720607 32 H 1.092997 2.822779 2.633741 2.149083 2.109821 33 H 2.844344 1.091613 3.463241 4.182852 2.622193 34 H 2.743142 1.088830 2.867588 4.224117 3.057458 35 H 2.168927 4.189859 3.551204 1.090699 2.758241 36 H 2.171345 4.249323 2.716797 1.092416 3.447599 37 H 2.163416 4.704464 4.026204 1.092406 2.725057 38 H 3.223734 2.423317 2.716246 3.779321 3.754592 39 H 3.761020 3.878104 2.131184 3.648403 4.946882 40 H 5.162589 5.071678 3.424618 5.652311 6.471916 41 H 5.631230 5.704569 3.422965 5.408898 7.029984 42 H 4.978398 2.863223 3.740848 6.265886 5.555193 43 H 4.950039 5.413334 7.179336 5.813216 3.496025 44 H 6.467538 4.457820 4.875016 7.257260 7.021489 45 H 6.340109 6.904459 8.607398 6.867650 4.846777 46 H 4.587477 5.074266 6.165670 4.722574 3.730265 47 H 8.290906 8.730379 10.420024 8.633950 6.866504 48 H 7.057743 7.388605 8.531185 7.060017 6.146400 16 17 18 19 20 16 C 0.000000 17 C 2.370073 0.000000 18 C 6.629497 6.805240 0.000000 19 C 1.383890 2.783188 7.992242 0.000000 20 C 2.756310 1.390606 8.143617 2.424925 0.000000 21 C 3.500579 4.132728 6.833004 4.217706 4.763603 22 C 6.649658 7.284224 1.367471 8.005261 8.553247 23 C 2.364730 2.383951 8.639241 1.385936 1.385121 24 C 7.902524 7.782716 1.475856 9.257440 9.155434 25 C 4.677701 4.160630 7.315396 5.285874 4.820241 26 C 9.122430 9.145727 2.509823 10.489098 10.512833 27 C 8.083310 7.548818 2.485197 9.391537 8.927206 28 C 10.314411 10.137869 3.780430 11.674091 11.518231 29 C 9.403293 8.716618 3.764632 10.693755 10.083894 30 C 10.441004 9.947067 4.269401 11.767884 11.325064 31 C 11.789883 11.168145 5.704209 13.102096 12.536152 32 H 2.750287 3.851620 4.309700 3.980963 4.821950 33 H 4.142560 4.469803 3.614617 5.464669 5.722179 34 H 2.932212 4.163210 4.680295 4.211373 5.162374 35 H 4.573537 3.849973 4.112940 5.598532 5.007817 36 H 3.389086 3.024204 5.356566 4.179557 3.875701 37 H 4.565859 4.646037 4.317777 5.538186 5.602823 38 H 4.001107 2.873556 4.917206 5.049283 4.188337 39 H 3.351125 1.082890 6.600835 3.866050 2.144562 40 H 2.151548 3.865624 8.644608 1.082495 3.410410 41 H 3.839432 2.163144 8.912464 3.400326 1.083191 42 H 3.399604 4.619504 7.078476 4.044435 5.131103 43 H 7.565249 8.320395 2.212681 8.910016 9.576114 44 H 5.562246 4.699600 8.044823 6.053397 5.249400 45 H 9.255954 9.543261 2.740296 10.622942 10.882915 46 H 7.311795 6.581526 2.675747 8.577727 7.951415 47 H 11.250989 11.171316 4.654176 12.618229 12.549331 48 H 9.732589 8.790746 4.631760 10.969615 10.126205 21 22 23 24 25 21 C 0.000000 22 C 6.876758 0.000000 23 C 4.777465 8.842342 0.000000 24 C 7.841589 2.537528 9.791620 0.000000 25 C 2.091856 7.714665 5.324021 8.025373 0.000000 26 C 8.959324 3.028912 11.096256 1.400872 9.221615 27 C 7.924760 3.765185 9.737485 1.400721 7.747474 28 C 9.994554 4.409481 12.198333 2.421948 10.046227 29 C 9.075009 4.947668 10.970245 2.422607 8.706540 30 C 10.047174 5.206758 12.142045 2.793711 9.813121 31 C 11.281629 6.617562 13.415742 4.228540 10.896954 32 H 4.825458 4.220097 4.846353 5.694234 5.967864 33 H 3.240770 3.839574 6.110972 4.611748 3.882894 34 H 2.645067 4.497891 5.153320 5.940517 4.136579 35 H 6.341363 4.883666 5.750886 4.921837 6.516845 36 H 6.020073 5.791104 4.357134 6.414244 6.500067 37 H 6.905697 4.654371 5.971605 5.388769 7.552667 38 H 3.708183 5.658287 5.090238 5.596452 3.191249 39 H 4.583375 7.270222 3.368618 7.408175 4.171151 40 H 4.709138 8.507390 2.161651 9.973989 6.017058 41 H 5.567754 9.425223 2.144712 9.827821 5.292207 42 H 1.080259 6.917985 4.859290 8.205749 3.151313 43 H 7.615274 1.079965 9.810596 2.942543 8.519326 44 H 3.136166 8.554910 5.886339 8.619951 1.080416 45 H 9.165689 2.740520 11.345557 2.162729 9.652765 46 H 7.244428 4.029456 8.827529 2.147396 6.947493 47 H 10.889332 5.071251 13.191580 3.404338 11.003861 48 H 9.350867 5.886406 11.115814 3.405460 8.745556 26 27 28 29 30 26 C 0.000000 27 C 2.414295 0.000000 28 C 1.385478 2.788876 0.000000 29 C 2.789888 1.385755 2.427508 0.000000 30 C 2.407977 2.407165 1.400212 1.399551 0.000000 31 C 3.719388 3.719117 2.453624 2.453475 1.434829 32 H 6.803558 6.151402 8.073966 7.529842 8.391635 33 H 5.747053 4.829759 6.823038 6.067637 6.960652 34 H 6.999909 6.356252 8.209723 7.666401 8.503433 35 H 6.219872 4.761097 7.170863 5.942294 7.051838 36 H 7.673355 6.422383 8.742650 7.661608 8.738040 37 H 6.492635 5.644725 7.605773 6.891489 7.780158 38 H 6.953198 5.193744 7.797944 6.271543 7.502288 39 H 8.800599 6.995726 9.685182 8.071170 9.361495 40 H 11.146834 10.216117 12.380412 11.545379 12.563426 41 H 11.208827 9.471954 12.141955 10.550740 11.843305 42 H 9.254450 8.454984 10.371634 9.662491 10.557186 43 H 2.925383 4.301666 4.254509 5.301793 5.281562 44 H 9.820435 8.192122 10.538554 9.033339 10.179310 45 H 1.084037 3.402823 2.131127 3.873772 3.384615 46 H 3.393100 1.083266 3.872095 2.144849 3.392130 47 H 2.146273 3.872784 1.083922 3.409672 2.158637 48 H 3.873935 2.147475 3.409638 1.084053 2.157726 31 32 33 34 35 31 C 0.000000 32 H 9.798174 0.000000 33 H 8.275120 3.318903 0.000000 34 H 9.868481 2.595460 1.777686 0.000000 35 H 8.300753 3.059043 4.279501 4.728850 0.000000 36 H 10.025647 2.491536 4.745794 4.536336 1.775640 37 H 9.098348 2.474288 4.896404 4.854078 1.774246 38 H 8.670465 4.034323 2.566262 3.478959 3.479883 39 H 10.513652 4.309025 4.504181 4.618641 3.538040 40 H 13.924245 4.510680 6.146060 4.687558 6.472922 41 H 12.991340 5.798301 6.567708 6.161362 5.565221 42 H 11.839692 4.745980 3.634530 2.540734 6.737467 43 H 6.621009 5.154975 4.671393 5.271617 5.941722 44 H 11.168809 6.905370 4.772446 5.188140 7.125080 45 H 4.582667 6.827673 5.997959 7.046672 6.655352 46 H 4.595475 5.594004 4.291788 5.830235 3.955046 47 H 2.676672 8.946939 7.734742 9.063553 8.172622 48 H 2.676054 8.062381 6.521892 8.175042 6.184358 36 37 38 39 40 36 H 0.000000 37 H 1.771840 0.000000 38 H 3.981004 4.813788 0.000000 39 H 3.168652 4.706738 2.392975 0.000000 40 H 4.986138 6.190727 6.027018 4.948467 0.000000 41 H 4.540648 6.305899 4.734284 2.492638 4.298776 42 H 6.243925 7.034817 4.523985 5.241811 4.303849 43 H 6.829153 5.620445 6.647571 8.327643 9.344280 44 H 7.188243 8.310034 3.715412 4.545375 6.815287 45 H 7.955315 6.660327 7.501052 9.309158 11.192447 46 H 5.629469 5.087010 4.241035 5.971458 9.455195 47 H 9.711481 8.493819 8.842122 10.744982 13.286773 48 H 7.930446 7.335968 6.331151 8.039392 11.878861 41 42 43 44 45 41 H 0.000000 42 H 6.026400 0.000000 43 H 10.467230 7.587925 0.000000 44 H 5.520806 4.167414 9.362833 0.000000 45 H 11.648661 9.338543 2.287308 10.332979 0.000000 46 H 8.451304 7.844223 4.770692 7.361463 4.296109 47 H 13.193805 11.219375 4.709091 11.506596 2.453421 48 H 10.490251 10.031881 6.318465 8.950128 4.957791 46 47 48 46 H 0.000000 47 H 4.956007 0.000000 48 H 2.476409 4.305126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2847101 0.0626061 0.0595858 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8232321763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.7810905645 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.002126 -0.003957 0.002771 Rot= 1.000000 0.000046 -0.000004 -0.000078 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 3.11D-15 for 266. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1628 982. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1628 982. Error on total polarization charges = 0.01031 SCF Done: E(RwB97XD) = -1794.99598892 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 -0.000213231 -0.000024242 -0.000056743 2 9 0.000274827 0.000042394 0.000079230 3 9 0.000200974 0.000018972 0.000083977 4 8 -0.000055682 0.000202098 0.000123487 5 7 0.000034234 -0.000161264 -0.000132260 6 7 0.000098288 -0.000111278 0.000311188 7 7 0.000214587 -0.000055184 0.000169126 8 7 0.000199445 -0.000308632 -0.000061064 9 7 -0.000323812 -0.000137472 0.000217185 10 6 0.000118953 -0.000169669 -0.000029031 11 6 0.000045071 0.000149920 -0.000300923 12 6 -0.000299119 0.000249032 -0.000231211 13 6 0.000059947 -0.000006497 -0.000240860 14 6 0.000020245 0.000105127 -0.000023208 15 6 0.000385343 -0.000186229 -0.000047949 16 6 0.000068823 0.000026697 -0.000010659 17 6 0.000132673 -0.000075538 0.000207008 18 6 -0.000167759 0.000237203 -0.000257243 19 6 0.000008396 0.000027984 -0.000155861 20 6 -0.000063824 -0.000074534 0.000145335 21 6 0.000143336 0.000654617 -0.000184048 22 6 0.000093381 -0.000089906 0.000078896 23 6 -0.000253083 0.000014319 -0.000170662 24 6 0.000107531 0.000024049 -0.000136847 25 6 -0.000354226 -0.000138878 0.000272131 26 6 -0.000152465 0.000135556 -0.000332048 27 6 -0.000148310 -0.000117701 0.000318160 28 6 -0.000327882 0.000071734 -0.000286348 29 6 0.000191267 -0.000149571 0.000452166 30 6 0.000084220 -0.000031802 0.000095990 31 6 0.000555630 0.000241980 -0.000374917 32 1 -0.000098511 -0.000110060 0.000176329 33 1 0.000017326 -0.000100506 -0.000052878 34 1 -0.000211770 -0.000115499 0.000113596 35 1 -0.000046347 0.000059323 0.000170460 36 1 -0.000165626 0.000067985 -0.000028729 37 1 0.000011172 -0.000052172 0.000020487 38 1 -0.000092013 -0.000052204 -0.000019824 39 1 0.000156406 -0.000024177 0.000032551 40 1 0.000016069 0.000009864 -0.000048795 41 1 -0.000020113 0.000001478 0.000078372 42 1 -0.000123538 0.000020075 0.000008251 43 1 -0.000017007 0.000030726 -0.000071618 44 1 -0.000023346 0.000027396 0.000048318 45 1 -0.000057485 -0.000095335 0.000086659 46 1 -0.000205224 -0.000089344 0.000047937 47 1 0.000083873 0.000052417 -0.000109842 48 1 0.000098355 0.000006749 0.000026730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654617 RMS 0.000170752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556797 RMS 0.000141926 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= -9.75D-05 DEPred=-1.09D-04 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 2.5227D-01 3.4766D-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 --- 0.01012 0.01089 0.01246 0.01448 0.01609 Eigenvalues --- 0.01611 0.01691 0.01713 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 0.06714 0.07043 0.09229 0.12630 Eigenvalues --- 0.14701 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 0.20031 0.21830 0.22002 Eigenvalues --- 0.22337 0.22540 0.23253 0.23623 0.23895 Eigenvalues --- 0.23969 0.24167 0.24645 0.24827 0.24892 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25193 Eigenvalues --- 0.25718 0.26325 0.27873 0.28430 0.29220 Eigenvalues --- 0.29624 0.30393 0.32075 0.32852 0.34451 Eigenvalues --- 0.34512 0.34532 0.34599 0.34829 0.35100 Eigenvalues --- 0.35187 0.35405 0.35477 0.35492 0.35538 Eigenvalues --- 0.35624 0.35632 0.35716 0.35932 0.36011 Eigenvalues --- 0.36037 0.38319 0.40149 0.41943 0.42539 Eigenvalues --- 0.43074 0.43243 0.44626 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 --- 0.52930 0.53031 0.54861 0.56455 0.59116 Eigenvalues --- 0.61282 0.65057 1.28216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.31592102D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.14097 0.26341 0.31425 0.28137 Iteration 1 RMS(Cart)= 0.01680779 RMS(Int)= 0.00006831 Iteration 2 RMS(Cart)= 0.00014706 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29802 -0.00008 0.00272 -0.00276 -0.00004 3.29798 R2 3.24113 0.00019 0.00220 -0.00175 0.00044 3.24158 R3 2.55509 0.00015 0.00226 -0.00197 0.00029 2.55538 R4 2.53483 -0.00022 -0.00307 0.00271 -0.00037 2.53447 R5 2.65870 -0.00011 -0.00235 0.00188 -0.00047 2.65823 R6 1.83755 -0.00003 -0.00022 0.00018 -0.00004 1.83752 R7 2.55781 -0.00018 0.00009 -0.00051 -0.00042 2.55739 R8 2.73935 -0.00003 -0.00183 0.00172 -0.00011 2.73924 R9 2.53294 0.00011 0.00168 -0.00133 0.00036 2.53330 R10 2.45223 -0.00030 -0.00237 0.00195 -0.00042 2.45180 R11 2.60744 -0.00042 -0.00072 0.00004 -0.00068 2.60675 R12 2.49778 0.00011 0.00022 -0.00002 0.00020 2.49798 R13 2.50202 -0.00043 -0.00248 0.00171 -0.00077 2.50125 R14 2.56211 -0.00036 -0.00079 0.00025 -0.00054 2.56157 R15 2.19241 -0.00041 -0.00055 0.00033 -0.00022 2.19219 R16 2.94519 -0.00005 0.00257 -0.00313 -0.00056 2.94463 R17 2.92738 -0.00005 0.00028 -0.00049 -0.00021 2.92717 R18 2.90377 -0.00056 -0.00075 -0.00018 -0.00093 2.90284 R19 2.89568 -0.00024 -0.00010 -0.00037 -0.00047 2.89521 R20 2.84879 0.00004 -0.00018 0.00004 -0.00014 2.84865 R21 2.06547 0.00023 0.00099 -0.00049 0.00050 2.06596 R22 2.06285 -0.00001 0.00014 -0.00011 0.00003 2.06288 R23 2.05759 0.00021 0.00024 0.00008 0.00032 2.05791 R24 2.63430 -0.00032 -0.00113 0.00080 -0.00033 2.63397 R25 2.63671 -0.00040 -0.00017 -0.00038 -0.00056 2.63615 R26 2.06112 -0.00013 -0.00046 0.00029 -0.00017 2.06096 R27 2.06437 0.00015 0.00022 -0.00001 0.00022 2.06459 R28 2.06435 0.00006 0.00009 0.00003 0.00012 2.06446 R29 2.61517 0.00003 -0.00049 0.00053 0.00005 2.61522 R30 2.62786 0.00009 -0.00053 0.00061 0.00008 2.62794 R31 2.04636 0.00007 0.00020 -0.00006 0.00013 2.04650 R32 2.58414 0.00007 -0.00033 0.00047 0.00013 2.58428 R33 2.78896 -0.00011 0.00005 -0.00032 -0.00026 2.78870 R34 2.61904 -0.00003 0.00059 -0.00065 -0.00007 2.61897 R35 2.04562 -0.00005 -0.00004 -0.00006 -0.00010 2.04552 R36 2.61750 -0.00008 0.00040 -0.00052 -0.00013 2.61737 R37 2.04693 -0.00007 0.00005 -0.00018 -0.00013 2.04680 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 2.64726 -0.00028 -0.00107 0.00063 -0.00043 2.64683 R41 2.64698 -0.00049 -0.00017 -0.00063 -0.00080 2.64618 R42 2.04169 -0.00001 0.00002 -0.00011 -0.00009 2.04160 R43 2.61817 0.00010 -0.00023 0.00038 0.00016 2.61833 R44 2.04853 0.00012 0.00061 -0.00039 0.00022 2.04876 R45 2.61870 0.00022 -0.00018 0.00050 0.00032 2.61902 R46 2.04708 0.00014 0.00022 0.00008 0.00029 2.04737 R47 2.64602 -0.00034 -0.00043 -0.00012 -0.00054 2.64547 R48 2.04832 0.00001 0.00024 -0.00022 0.00002 2.04833 R49 2.64477 -0.00022 -0.00049 0.00015 -0.00033 2.64443 R50 2.04856 -0.00002 0.00028 -0.00032 -0.00005 2.04852 R51 2.71143 0.00029 0.00067 -0.00015 0.00052 2.71195 A1 1.56222 -0.00013 -0.00105 0.00067 -0.00038 1.56185 A2 1.87527 -0.00007 0.00198 -0.00242 -0.00045 1.87483 A3 2.09702 -0.00013 -0.00054 0.00016 -0.00037 2.09664 A4 1.91152 -0.00011 -0.00098 0.00080 -0.00018 1.91133 A5 2.26725 0.00024 0.00161 -0.00102 0.00059 2.26784 A6 1.95195 0.00015 0.00192 -0.00176 0.00016 1.95210 A7 1.79215 -0.00010 0.00086 -0.00157 -0.00070 1.79144 A8 1.79112 -0.00000 0.00185 -0.00275 -0.00090 1.79023 A9 1.87511 0.00004 0.00229 -0.00225 0.00005 1.87517 A10 1.90177 -0.00011 0.00068 -0.00094 -0.00026 1.90151 A11 1.92897 0.00010 -0.00053 0.00055 0.00002 1.92899 A12 1.92346 0.00037 0.00106 0.00011 0.00117 1.92463 A13 1.91252 -0.00030 -0.00385 0.00282 -0.00103 1.91149 A14 1.92151 -0.00009 0.00041 -0.00035 0.00006 1.92157 A15 1.94655 -0.00036 -0.00209 0.00079 -0.00129 1.94526 A16 1.96001 0.00027 0.00025 -0.00007 0.00019 1.96020 A17 1.85565 0.00006 -0.00029 0.00075 0.00045 1.85610 A18 1.92602 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1.98591 A37 2.11284 0.00015 0.00175 -0.00146 0.00030 2.11314 A38 2.18464 -0.00022 -0.00122 0.00066 -0.00055 2.18409 A39 2.08262 -0.00027 -0.00057 0.00020 -0.00037 2.08226 A40 2.04150 0.00036 0.00038 0.00020 0.00058 2.04208 A41 2.15904 -0.00008 0.00020 -0.00041 -0.00021 2.15883 A42 2.13290 -0.00011 -0.00042 0.00017 -0.00025 2.13265 A43 2.06091 -0.00008 -0.00316 0.00261 -0.00055 2.06036 A44 2.08936 0.00020 0.00358 -0.00278 0.00080 2.09015 A45 2.00368 -0.00003 -0.00071 0.00063 -0.00007 2.00361 A46 2.07466 -0.00028 -0.00135 0.00041 -0.00094 2.07373 A47 2.20476 0.00032 0.00207 -0.00106 0.00101 2.20577 A48 2.04628 0.00001 0.00064 -0.00051 0.00013 2.04640 A49 2.11150 0.00002 0.00057 -0.00049 0.00008 2.11158 A50 2.12541 -0.00002 -0.00120 0.00100 -0.00021 2.12520 A51 2.06606 0.00004 0.00108 -0.00086 0.00022 2.06628 A52 2.11981 0.00002 0.00098 -0.00085 0.00013 2.11994 A53 2.09731 -0.00006 -0.00206 0.00172 -0.00034 2.09697 A54 1.92722 0.00012 -0.00034 0.00107 0.00073 1.92795 A55 2.14088 0.00005 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3.14009 D98 -0.00149 -0.00001 -0.00052 0.00007 -0.00045 -0.00194 D99 -0.00237 0.00000 0.00052 -0.00030 0.00022 -0.00215 D100 3.13938 -0.00001 0.00053 -0.00091 -0.00038 3.13900 D101 -3.13171 0.00000 0.00159 -0.00157 0.00001 -3.13170 D102 0.02197 0.00002 0.00230 -0.00173 0.00057 0.02253 D103 0.00864 0.00001 0.00042 -0.00011 0.00031 0.00894 D104 -3.12087 0.00002 0.00113 -0.00026 0.00086 -3.12001 D105 3.13394 -0.00001 -0.00182 0.00168 -0.00014 3.13380 D106 -0.00469 -0.00002 -0.00251 0.00198 -0.00054 -0.00523 D107 -0.00643 -0.00001 -0.00068 0.00025 -0.00043 -0.00687 D108 3.13812 -0.00002 -0.00137 0.00054 -0.00083 3.13729 D109 -0.00509 0.00000 0.00031 -0.00030 0.00001 -0.00509 D110 -3.14030 0.00000 0.00007 0.00012 0.00019 -3.14011 D111 3.12461 -0.00002 -0.00041 -0.00014 -0.00054 3.12407 D112 -0.01060 -0.00001 -0.00064 0.00028 -0.00036 -0.01096 D113 0.00073 0.00001 0.00021 0.00003 0.00024 0.00097 D114 -3.13877 0.00000 0.00033 -0.00039 -0.00006 -3.13883 D115 3.13933 0.00002 0.00090 -0.00027 0.00063 3.13997 D116 -0.00017 0.00001 0.00103 -0.00069 0.00034 0.00017 D117 -0.00074 -0.00001 -0.00078 0.00057 -0.00021 -0.00095 D118 -3.13977 0.00000 -0.00096 0.00110 0.00015 -3.13963 D119 3.13447 -0.00001 -0.00053 0.00015 -0.00039 3.13409 D120 -0.00456 -0.00000 -0.00071 0.00068 -0.00003 -0.00459 D121 0.00291 0.00000 0.00052 -0.00044 0.00009 0.00300 D122 -3.14125 -0.00001 0.00070 -0.00097 -0.00027 -3.14151 D123 -3.14077 0.00001 0.00040 -0.00002 0.00038 -3.14039 D124 -0.00174 0.00000 0.00058 -0.00055 0.00003 -0.00171 Item Value Threshold Converged? Maximum Force 0.000557 0.000002 NO RMS Force 0.000142 0.000001 NO Maximum Displacement 0.099803 0.000006 NO RMS Displacement 0.016834 0.000004 NO Predicted change in Energy=-2.034739D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764015 -1.703284 2.595896 2 9 0 -3.557606 -1.002140 1.767265 3 9 0 -6.991705 -0.959973 -1.406904 4 8 0 -0.816976 0.240861 -1.257304 5 7 0 -2.115828 2.018600 0.708225 6 7 0 1.554392 -1.051176 0.249508 7 7 0 -1.829859 2.728146 -0.408115 8 7 0 -3.651114 3.575671 0.617967 9 7 0 8.631132 0.988784 -1.676417 10 6 0 -1.517100 -0.223418 -0.129031 11 6 0 -0.879452 -1.582131 0.289760 12 6 0 -1.372675 0.812154 1.013817 13 6 0 -3.000959 -0.434819 -0.465379 14 6 0 -0.818652 -2.559465 -0.888539 15 6 0 0.488973 -1.408810 0.897834 16 6 0 -3.947497 -0.808882 0.486946 17 6 0 -3.470284 -0.248203 -1.765727 18 6 0 2.658282 -0.982981 1.073898 19 6 0 -5.289893 -0.991698 0.204505 20 6 0 -4.808517 -0.420714 -2.102283 21 6 0 -3.206897 2.529445 1.296205 22 6 0 2.417599 -1.300199 2.382185 23 6 0 -5.696060 -0.789766 -1.105065 24 6 0 3.952766 -0.571990 0.496718 25 6 0 -2.777997 3.649189 -0.416303 26 6 0 5.150219 -0.712737 1.209524 27 6 0 3.989789 -0.027102 -0.792684 28 6 0 6.355239 -0.310643 0.656326 29 6 0 5.189277 0.376474 -1.357617 30 6 0 6.377582 0.236939 -0.631869 31 6 0 7.623190 0.652842 -1.210667 32 1 0 -1.529693 -2.002235 1.061717 33 1 0 -0.317986 1.070885 1.124926 34 1 0 -1.748555 0.423195 1.958985 35 1 0 -0.162152 -2.172872 -1.668914 36 1 0 -1.814969 -2.713759 -1.309455 37 1 0 -0.433143 -3.524616 -0.551861 38 1 0 -1.013226 1.188498 -1.352059 39 1 0 -2.756028 0.033725 -2.529373 40 1 0 -5.988410 -1.278909 0.979919 41 1 0 -5.159985 -0.273553 -3.116170 42 1 0 -3.628054 2.117854 2.201870 43 1 0 3.102711 -1.307991 3.216887 44 1 0 -2.834025 4.398230 -1.192829 45 1 0 5.150842 -1.150145 2.201525 46 1 0 3.064381 0.078304 -1.346137 47 1 0 7.277420 -0.424494 1.214472 48 1 0 5.209088 0.799724 -2.355406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455854 0.000000 3 F 8.759343 4.676554 0.000000 4 O 4.596344 4.266628 6.292189 0.000000 5 N 5.070426 3.510720 6.092604 2.951385 0.000000 6 N 2.560367 5.332777 8.705618 3.092447 4.806710 7 N 5.948936 4.651067 6.422184 2.816672 1.353311 8 N 7.160512 4.720803 5.985959 4.761295 2.188542 9 N 9.348338 12.821390 15.746216 9.486928 11.056410 10 C 3.849508 2.892405 5.669812 1.406673 2.467005 11 C 2.834417 3.113185 6.373805 2.391779 3.830013 12 C 3.660033 2.938242 6.369758 2.406900 1.449543 13 C 5.015519 2.369896 4.133800 2.419395 2.860082 14 C 3.921628 4.120731 6.397942 2.824503 5.019064 15 C 1.745215 4.158856 7.840523 3.011899 4.309069 16 C 5.238890 1.352250 3.588411 3.734238 3.376186 17 C 6.250623 3.613596 3.610509 2.745490 3.618477 18 C 2.534475 6.254469 9.963791 4.360012 5.651135 19 C 6.547893 2.333055 2.343887 4.864470 4.403443 20 C 7.400741 4.108069 2.353861 4.133287 4.593449 21 C 5.947548 3.580082 5.814430 4.179683 1.340566 22 C 1.715369 6.014153 10.149283 5.107174 5.862468 23 C 7.500947 3.587251 1.341182 4.989071 4.898265 24 C 3.981772 7.629220 11.115563 5.146626 6.601797 25 C 7.090004 5.197174 6.323052 4.021142 2.088504 26 C 4.705529 8.730467 12.423089 6.527022 7.778621 27 C 4.969676 8.029148 11.038148 4.836597 6.611822 28 C 6.079735 9.998843 13.521074 7.443575 8.785616 29 C 6.287973 9.390070 12.254176 6.008622 7.767164 30 C 6.759813 10.295587 13.445114 7.221693 8.781127 31 C 8.190820 11.688338 14.704925 8.450344 10.019776 32 H 2.775639 2.368632 6.083910 3.304133 4.078679 33 H 3.321219 3.899381 7.421123 2.571566 2.074618 34 H 3.352697 2.311061 6.382239 3.353446 2.060244 35 H 4.389407 4.970618 6.941366 2.534625 5.199622 36 H 4.787899 3.928438 5.466612 3.119052 5.153325 37 H 3.828683 4.637187 7.093886 3.850168 5.928447 38 H 5.206470 4.582896 6.353041 0.972373 2.479832 39 H 6.455717 4.491841 4.493142 2.328301 3.851184 40 H 6.956056 2.570082 2.608686 5.835974 5.093552 41 H 8.352580 5.190992 2.597683 4.752024 5.398782 42 H 5.834949 3.150906 5.814672 4.836440 2.127829 43 H 2.451813 6.823106 11.108455 6.146647 6.677780 44 H 8.032982 6.200784 6.785459 4.621295 3.129289 45 H 4.439115 8.720524 12.668795 7.036565 8.066931 46 H 4.899527 7.396711 10.109726 3.885775 5.900823 47 H 6.779977 10.864485 14.517791 8.489501 9.718956 48 H 7.109087 9.853834 12.363476 6.150741 8.032801 6 7 8 9 10 6 N 0.000000 7 N 5.115555 0.000000 8 N 6.974293 2.255684 0.000000 9 N 7.612547 10.680183 12.759692 0.000000 10 C 3.203520 2.981181 4.420983 10.336849 0.000000 11 C 2.491411 4.468646 5.864533 10.046226 1.558230 12 C 3.553011 2.429390 3.603471 10.360730 1.548990 13 C 4.652116 3.373293 4.204803 11.781291 1.536118 14 C 3.033385 5.404830 6.923315 10.124685 2.553781 15 C 1.297439 4.919034 6.485653 8.869610 2.546357 16 C 5.512338 4.218542 4.396511 12.889285 2.574690 17 C 5.472961 3.659611 4.509623 12.164801 2.548394 18 C 1.379435 6.009346 7.797284 6.864913 4.411098 19 C 6.844691 5.117067 4.870052 14.186441 3.864643 20 C 6.812856 4.653808 4.970959 13.520067 3.842665 21 C 6.048661 2.200097 1.323603 12.302401 3.530576 22 C 2.314185 6.484925 7.982221 7.766574 4.790357 23 C 7.380533 5.273420 5.119344 14.448465 4.328637 24 C 2.458237 6.719254 8.662377 5.389401 5.516566 25 C 6.427000 1.321874 1.355526 11.782779 4.082826 26 C 3.737131 7.948455 9.808356 4.831209 6.817940 27 C 2.840080 6.450395 8.564655 4.832708 5.550208 28 C 4.874631 8.795630 10.734617 3.508544 7.911898 29 C 4.222964 7.463256 9.606784 3.510402 6.844325 30 C 5.069440 8.580109 10.643494 2.595157 7.924063 31 C 6.470402 9.711391 11.789688 1.160055 9.245684 32 H 3.328029 4.962561 5.984177 10.940107 2.140614 33 H 2.962313 2.717074 4.200083 9.377685 2.164603 34 H 4.000693 3.304932 3.918694 11.012445 2.198065 35 H 2.808036 5.328305 7.102705 9.344408 2.829752 36 H 4.067818 5.516064 6.829590 11.088937 2.771989 37 H 3.272674 6.408472 7.882760 10.188056 3.500237 38 H 3.764813 1.982029 4.066700 9.651878 1.934733 39 H 5.242033 3.552102 4.822064 11.458931 2.713431 40 H 7.581505 5.939417 5.400084 15.030953 4.726145 41 H 7.550851 5.237699 5.571085 13.923409 4.711276 42 H 6.380613 3.227691 2.152791 12.907500 3.920559 43 H 3.356871 7.332210 8.730332 7.731949 5.806386 44 H 7.143848 2.100786 2.150167 11.971133 4.921950 45 H 4.093241 8.401283 10.115108 5.632572 7.124027 46 H 2.470197 5.644035 7.822221 5.650379 4.749984 47 H 5.837545 9.773150 11.652896 3.491006 8.898821 48 H 4.854710 7.553644 9.749359 3.493874 7.158573 11 12 13 14 15 11 C 0.000000 12 C 2.549535 0.000000 13 C 2.527321 2.528690 0.000000 14 C 1.532080 3.910718 3.075004 0.000000 15 C 1.507441 2.900322 3.871257 2.494999 0.000000 16 C 3.170126 3.087889 1.393836 3.840075 4.495666 17 C 3.566062 3.640080 1.394990 3.625265 4.910934 18 C 3.672793 4.413018 5.890404 4.292497 2.217708 19 C 4.450603 4.387877 2.449096 4.862575 5.835236 20 C 4.744292 4.799484 2.438630 4.686838 6.167692 21 C 4.830630 2.528478 3.454338 6.031072 5.415534 22 C 3.915134 4.549796 6.182093 4.770399 2.436123 23 C 5.076722 5.074197 2.792625 5.193056 6.530655 24 C 4.941006 5.526624 7.021306 5.351207 3.585948 25 C 5.609786 3.474038 4.090384 6.527590 6.163068 26 C 6.161067 6.701623 8.326119 6.590880 4.723229 27 C 5.224874 5.720474 7.010273 5.435362 4.125856 28 C 7.354713 7.817233 9.424017 7.675189 5.973055 29 C 6.586308 6.990904 8.278542 6.703356 5.510641 30 C 7.538100 7.943906 9.404043 7.724735 6.302714 31 C 8.918593 9.268187 10.705653 9.038107 7.719666 32 H 1.093260 2.819173 2.636937 2.149321 2.110455 33 H 2.837471 1.091630 3.463317 4.181406 2.617564 34 H 2.750088 1.088998 2.860462 4.227219 3.080392 35 H 2.167925 4.191991 3.539513 1.090611 2.756075 36 H 2.171005 4.245619 2.704182 1.092531 3.447197 37 H 2.163508 4.705491 4.018458 1.092467 2.725537 38 H 3.223328 2.422439 2.715224 3.781526 3.750284 39 H 3.752338 3.882501 2.130633 3.629105 4.935250 40 H 5.164273 5.067416 3.424359 5.644232 6.479205 41 H 5.624563 5.707825 3.422586 5.388405 7.022234 42 H 4.990077 2.864098 3.744811 6.270621 5.575642 43 H 4.949833 5.420112 7.181664 5.813587 3.495683 44 H 6.463988 4.456991 4.890339 7.250093 7.009629 45 H 6.340812 6.915023 8.606737 6.868008 4.847633 46 H 4.581159 5.078916 6.150397 4.716478 3.725539 47 H 8.290342 8.740349 10.414753 8.632910 6.866743 48 H 7.052691 7.394013 8.514762 7.054750 6.143345 16 17 18 19 20 16 C 0.000000 17 C 2.369943 0.000000 18 C 6.634089 6.794312 0.000000 19 C 1.383915 2.783087 7.995586 0.000000 20 C 2.756109 1.390647 8.133716 2.424667 0.000000 21 C 3.513946 4.142478 6.840093 4.234280 4.776855 22 C 6.659413 7.278670 1.367542 8.015167 8.549894 23 C 2.364813 2.384082 8.635985 1.385901 1.385054 24 C 7.903820 7.766927 1.475716 9.256796 9.139899 25 C 4.696593 4.182089 7.295946 5.313459 4.850737 26 C 9.126873 9.131319 2.510215 10.492084 10.499036 27 C 8.077695 7.526512 2.484099 9.382821 8.903941 28 C 10.316168 10.119839 3.780728 11.673777 11.500064 29 C 9.396176 8.691649 3.763817 10.682936 10.057133 30 C 10.438044 9.924790 4.269782 11.761762 11.301479 31 C 11.785556 11.143838 5.704863 13.094080 12.509789 32 H 2.756851 3.851877 4.310239 3.986866 4.823151 33 H 4.136895 4.475807 3.616509 5.460887 5.727531 34 H 2.918949 4.157957 4.709662 4.197761 5.154556 35 H 4.564761 3.828506 4.110195 5.585570 4.984633 36 H 3.376876 3.004532 5.355925 4.163251 3.853304 37 H 4.561252 4.629533 4.319712 5.529537 5.584076 38 H 3.997676 2.876171 4.907194 5.046387 4.190063 39 H 3.350786 1.082959 6.582705 3.866012 2.145141 40 H 2.151574 3.865473 8.652265 1.082444 3.410075 41 H 3.839160 2.163199 8.898610 3.399924 1.083122 42 H 3.407168 4.622223 7.099684 4.052221 5.134545 43 H 7.576749 8.315879 2.212589 8.922460 9.574359 44 H 5.583501 4.724656 8.016290 6.085651 5.286582 45 H 9.264773 9.532911 2.740866 10.631187 10.873990 46 H 7.301625 6.556257 2.673539 8.564069 7.924853 47 H 11.255035 11.154631 4.654902 12.620583 12.532787 48 H 9.721607 8.762269 4.630850 10.954037 10.094847 21 22 23 24 25 21 C 0.000000 22 C 6.890609 0.000000 23 C 4.793662 8.846069 0.000000 24 C 7.843396 2.538111 9.783301 0.000000 25 C 2.090566 7.702091 5.356660 7.997196 0.000000 26 C 8.964411 3.031082 11.090764 1.400642 9.193820 27 C 7.917809 3.764618 9.720850 1.400297 7.711013 28 C 9.995499 4.411669 12.188761 2.421912 10.012333 29 C 9.064977 4.947681 10.950547 2.422210 8.664537 30 C 10.041678 5.208529 12.126454 2.794245 9.773155 31 C 11.273723 6.619753 13.397563 4.229349 10.853285 32 H 4.837781 4.221091 4.850118 5.694048 5.973391 33 H 3.240763 3.832253 6.112166 4.618767 3.882614 34 H 2.646191 4.528358 5.142225 5.969395 4.136276 35 H 6.338311 4.881401 5.731933 4.917858 6.504465 36 H 6.018149 5.791458 4.336634 6.412191 6.497095 37 H 6.910913 4.656542 5.956823 5.390149 7.548523 38 H 3.691021 5.648783 5.089545 5.583760 3.169394 39 H 4.589874 7.257353 3.369062 7.384581 4.187735 40 H 4.726564 8.522194 2.161455 9.977985 6.045025 41 H 5.580359 9.418370 2.144386 9.807357 5.324570 42 H 1.080282 6.947340 4.864846 8.222630 3.149986 43 H 7.630602 1.079892 9.816629 2.943401 8.506258 44 H 3.134754 8.534189 5.925728 8.580104 1.080368 45 H 9.176644 2.743313 11.345427 2.162410 9.630842 46 H 7.233187 4.027280 8.806645 2.146678 6.910079 47 H 10.892812 5.074276 13.184266 3.404446 10.971132 48 H 9.335685 5.886158 11.091082 3.405078 8.699029 26 27 28 29 30 26 C 0.000000 27 C 2.413614 0.000000 28 C 1.385562 2.788437 0.000000 29 C 2.788928 1.385927 2.426430 0.000000 30 C 2.408118 2.407724 1.399925 1.399374 0.000000 31 C 3.719908 3.720031 2.453908 2.453957 1.435104 32 H 6.804843 6.148548 8.074527 7.527017 8.390895 33 H 5.752368 4.841460 6.830823 6.080721 6.972261 34 H 7.031723 6.379894 8.240566 7.689964 8.531197 35 H 6.216002 4.755073 7.165963 5.935811 7.046330 36 H 7.672235 6.417195 8.740227 7.655803 8.734050 37 H 6.494850 5.643840 7.607330 6.890526 7.780853 38 H 6.940062 5.178875 7.783015 6.255435 7.486534 39 H 8.777546 6.966049 9.658285 8.038555 9.330844 40 H 11.155372 10.211445 12.385796 11.538850 12.562381 41 H 11.189497 9.443394 12.117487 10.517712 11.813036 42 H 9.276588 8.461663 10.390017 9.666834 10.567908 43 H 2.928502 4.301656 4.257948 5.302572 5.284365 44 H 9.779645 8.142980 10.489778 8.976361 10.123474 45 H 1.084155 3.402140 2.131426 3.872923 3.384821 46 H 3.392326 1.083421 3.871807 2.145745 3.393029 47 H 2.146647 3.872352 1.083931 3.408450 2.157817 48 H 3.872949 2.147657 3.408388 1.084028 2.157009 31 32 33 34 35 31 C 0.000000 32 H 9.797368 0.000000 33 H 8.288065 3.303982 0.000000 34 H 9.895910 2.595323 1.778113 0.000000 35 H 8.294950 3.058697 4.283898 4.734753 0.000000 36 H 10.021108 2.492008 4.742436 4.530738 1.775831 37 H 9.098884 2.474611 4.893210 4.860028 1.774389 38 H 8.654167 4.034083 2.575393 3.476983 3.481886 39 H 10.480957 4.306385 4.513718 4.616497 3.512500 40 H 13.921422 4.517748 6.139729 4.672483 6.462257 41 H 12.957574 5.798457 6.575665 6.154715 5.538980 42 H 11.848298 4.762164 3.634901 2.542318 6.738381 43 H 6.624412 5.156152 4.662244 5.302274 5.939562 44 H 11.107727 6.910153 4.772176 5.187781 7.109497 45 H 4.583266 6.830429 6.000010 7.080671 6.652381 46 H 4.596867 5.588552 4.304854 5.848686 3.947466 47 H 2.676099 8.948622 7.741729 9.096214 8.168106 48 H 2.675797 8.058466 6.537185 8.195398 6.177201 36 37 38 39 40 36 H 0.000000 37 H 1.772253 0.000000 38 H 3.983994 4.815626 0.000000 39 H 3.149994 4.687018 2.399359 0.000000 40 H 4.971683 6.184702 6.023178 4.948376 0.000000 41 H 4.517517 6.283958 4.737646 2.493544 4.298252 42 H 6.241888 7.044712 4.509040 5.242965 4.313055 43 H 6.829900 5.623091 6.636917 8.315319 9.362337 44 H 7.185573 8.303407 3.693649 4.565231 6.848422 45 H 7.955777 6.663343 7.489522 9.289862 11.206776 46 H 5.621834 5.083756 4.226044 5.939629 9.444871 47 H 9.709917 8.496086 8.827437 10.718975 13.295386 48 H 7.923128 7.333994 6.314669 8.003755 11.867142 41 42 43 44 45 41 H 0.000000 42 H 6.028863 0.000000 43 H 10.461827 7.620359 0.000000 44 H 5.561914 4.165882 9.340845 0.000000 45 H 11.634408 9.367435 2.291444 10.298748 0.000000 46 H 8.420037 7.844540 4.769117 7.312760 4.295150 47 H 13.170660 11.241346 4.713643 11.458407 2.454217 48 H 10.452194 10.030021 6.318998 8.887773 4.956915 46 47 48 46 H 0.000000 47 H 4.955726 0.000000 48 H 2.477668 4.303572 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2830384 0.0627293 0.0596865 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8311052272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.7890028839 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= 0.001353 -0.000043 -0.001476 Rot= 1.000000 -0.000027 -0.000015 -0.000076 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 3.22D-15 for 3042. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2508 2072. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3042. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3121 592. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99599558 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 -0.000077869 0.000019081 -0.000095718 2 9 0.000019506 -0.000125604 0.000008179 3 9 0.000066425 0.000023651 0.000035922 4 8 0.000021999 -0.000334702 0.000050797 5 7 -0.000144435 -0.000393575 0.000223113 6 7 0.000012500 -0.000147715 0.000144082 7 7 -0.000411712 0.000355095 0.000155774 8 7 0.000416615 -0.000205880 -0.000189286 9 7 -0.000165603 -0.000016209 -0.000008151 10 6 0.000056833 0.000031781 -0.000101953 11 6 -0.000019864 0.000044940 -0.000066047 12 6 0.000142428 0.000037531 0.000037441 13 6 -0.000005650 0.000129396 -0.000057764 14 6 -0.000017640 -0.000051770 -0.000048481 15 6 0.000042014 -0.000036931 0.000058697 16 6 -0.000008299 0.000046548 0.000080540 17 6 0.000038402 0.000000015 0.000033826 18 6 -0.000084357 0.000121196 -0.000015875 19 6 0.000034551 0.000017799 -0.000006606 20 6 -0.000043080 -0.000040640 0.000045420 21 6 0.000076521 -0.000086718 0.000177644 22 6 0.000109897 -0.000040780 0.000029589 23 6 -0.000072308 -0.000024963 -0.000105687 24 6 0.000087644 -0.000036481 0.000001884 25 6 -0.000178794 0.000431784 -0.000314641 26 6 0.000002637 0.000046298 -0.000102812 27 6 -0.000029779 0.000043478 -0.000035107 28 6 -0.000126484 -0.000015027 -0.000017182 29 6 0.000018560 -0.000068987 0.000158655 30 6 -0.000040747 0.000043655 -0.000126454 31 6 0.000270014 0.000016942 0.000062247 32 1 -0.000034748 -0.000075803 0.000082734 33 1 -0.000013121 0.000036176 -0.000017498 34 1 -0.000001820 0.000021204 -0.000060095 35 1 -0.000018281 0.000022426 0.000066340 36 1 -0.000021369 -0.000003265 -0.000012536 37 1 0.000000813 -0.000012059 -0.000008884 38 1 0.000084601 0.000215247 -0.000098127 39 1 0.000033045 0.000016649 0.000025834 40 1 -0.000003507 0.000000632 -0.000013436 41 1 -0.000011772 0.000005548 0.000013059 42 1 -0.000023532 -0.000019581 0.000034014 43 1 0.000032014 0.000003699 -0.000028264 44 1 -0.000003978 0.000035155 -0.000032498 45 1 -0.000024890 -0.000036343 0.000045760 46 1 -0.000033302 -0.000019523 0.000020722 47 1 0.000031233 0.000010848 -0.000017082 48 1 0.000018687 0.000015785 -0.000012090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431784 RMS 0.000112014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000526487 RMS 0.000092946 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= -6.66D-06 DEPred=-2.03D-05 R= 3.27D-01 Trust test= 3.27D-01 RLast= 5.78D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00278 0.00350 0.00629 0.00693 0.00807 Eigenvalues --- 0.00940 0.01089 0.01241 0.01441 0.01610 Eigenvalues --- 0.01682 0.01710 0.01730 0.01786 0.01809 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 0.02415 0.02490 Eigenvalues --- 0.02552 0.02565 0.02616 0.03817 0.04672 Eigenvalues --- 0.04911 0.05323 0.05445 0.05604 0.05672 Eigenvalues --- 0.05850 0.06736 0.07007 0.09213 0.12611 Eigenvalues --- 0.14660 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 0.16137 0.16860 Eigenvalues --- 0.17090 0.18335 0.20038 0.21429 0.21922 Eigenvalues --- 0.22319 0.22589 0.22918 0.23411 0.23663 Eigenvalues --- 0.23965 0.24103 0.24605 0.24778 0.24863 Eigenvalues --- 0.24996 0.24999 0.25000 0.25000 0.25340 Eigenvalues --- 0.26176 0.26975 0.28029 0.29012 0.29260 Eigenvalues --- 0.29642 0.31304 0.32616 0.33136 0.34291 Eigenvalues --- 0.34506 0.34529 0.34606 0.34869 0.35086 Eigenvalues --- 0.35187 0.35394 0.35474 0.35492 0.35503 Eigenvalues --- 0.35614 0.35627 0.35712 0.35935 0.36026 Eigenvalues --- 0.36082 0.38559 0.39972 0.41904 0.42542 Eigenvalues --- 0.42991 0.43211 0.44527 0.44908 0.45837 Eigenvalues --- 0.46589 0.46813 0.47279 0.47503 0.47644 Eigenvalues --- 0.47812 0.48044 0.48233 0.49392 0.51978 Eigenvalues --- 0.52915 0.53236 0.54659 0.56292 0.59537 Eigenvalues --- 0.61581 0.65115 1.27983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.24722500D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.13613 0.29994 0.18865 0.19737 0.17790 Iteration 1 RMS(Cart)= 0.01102735 RMS(Int)= 0.00002414 Iteration 2 RMS(Cart)= 0.00005179 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29798 -0.00005 0.00176 -0.00199 -0.00023 3.29775 R2 3.24158 0.00009 0.00101 -0.00083 0.00018 3.24176 R3 2.55538 0.00003 0.00118 -0.00115 0.00002 2.55541 R4 2.53447 -0.00008 -0.00163 0.00159 -0.00004 2.53443 R5 2.65823 0.00005 -0.00106 0.00104 -0.00002 2.65820 R6 1.83752 0.00020 -0.00011 0.00023 0.00013 1.83764 R7 2.55739 0.00038 0.00045 -0.00037 0.00008 2.55747 R8 2.73924 0.00023 -0.00107 0.00133 0.00026 2.73950 R9 2.53330 -0.00011 0.00074 -0.00076 -0.00001 2.53329 R10 2.45180 -0.00009 -0.00113 0.00103 -0.00010 2.45170 R11 2.60675 -0.00006 0.00016 -0.00045 -0.00029 2.60647 R12 2.49798 0.00001 -0.00005 0.00012 0.00008 2.49806 R13 2.50125 0.00015 -0.00088 0.00077 -0.00010 2.50114 R14 2.56157 -0.00019 -0.00002 -0.00029 -0.00031 2.56126 R15 2.19219 -0.00015 -0.00015 0.00004 -0.00011 2.19208 R16 2.94463 0.00015 0.00217 -0.00233 -0.00015 2.94448 R17 2.92717 0.00012 0.00036 -0.00032 0.00005 2.92721 R18 2.90284 -0.00006 0.00033 -0.00078 -0.00045 2.90239 R19 2.89521 0.00002 0.00035 -0.00052 -0.00017 2.89504 R20 2.84865 0.00007 0.00003 0.00001 0.00003 2.84868 R21 2.06596 0.00011 0.00018 0.00009 0.00027 2.06623 R22 2.06288 -0.00001 0.00006 -0.00006 -0.00000 2.06288 R23 2.05791 -0.00006 -0.00012 0.00018 0.00007 2.05797 R24 2.63397 0.00004 -0.00044 0.00038 -0.00006 2.63391 R25 2.63615 -0.00007 0.00039 -0.00067 -0.00028 2.63587 R26 2.06096 -0.00005 -0.00015 0.00004 -0.00010 2.06085 R27 2.06459 0.00002 -0.00005 0.00016 0.00011 2.06469 R28 2.06446 0.00001 -0.00005 0.00011 0.00005 2.06452 R29 2.61522 0.00000 -0.00035 0.00040 0.00005 2.61527 R30 2.62794 0.00004 -0.00041 0.00049 0.00009 2.62803 R31 2.04650 0.00001 0.00001 0.00005 0.00005 2.04655 R32 2.58428 -0.00003 -0.00033 0.00039 0.00006 2.58433 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 2.04680 -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 2.64683 -0.00008 -0.00029 0.00010 -0.00019 2.64664 R41 2.64618 -0.00003 0.00061 -0.00096 -0.00035 2.64583 R42 2.04160 0.00005 0.00010 -0.00008 0.00001 2.04161 R43 2.61833 -0.00004 -0.00029 0.00033 0.00005 2.61838 R44 2.04876 0.00006 0.00019 -0.00007 0.00012 2.04888 R45 2.61902 0.00002 -0.00040 0.00056 0.00016 2.61918 R46 2.04737 0.00001 -0.00013 0.00025 0.00013 2.04750 R47 2.64547 -0.00003 0.00022 -0.00045 -0.00023 2.64525 R48 2.04833 0.00002 0.00014 -0.00012 0.00001 2.04834 R49 2.64443 -0.00005 -0.00001 -0.00014 -0.00015 2.64428 R50 2.04852 0.00002 0.00022 -0.00024 -0.00002 2.04850 R51 2.71195 0.00007 -0.00004 0.00028 0.00024 2.71219 A1 1.56185 0.00003 -0.00032 0.00029 -0.00003 1.56182 A2 1.87483 0.00026 0.00168 -0.00141 0.00027 1.87510 A3 2.09664 0.00053 0.00000 0.00062 0.00062 2.09726 A4 1.91133 -0.00030 -0.00047 0.00008 -0.00039 1.91094 A5 2.26784 -0.00023 0.00050 -0.00063 -0.00013 2.26772 A6 1.95210 0.00009 0.00109 -0.00101 0.00008 1.95218 A7 1.79144 0.00039 0.00122 -0.00094 0.00028 1.79172 A8 1.79023 0.00039 0.00203 -0.00194 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 1.92899 0.00005 -0.00035 0.00051 0.00017 1.92915 A12 1.92463 0.00008 -0.00032 0.00091 0.00059 1.92522 A13 1.91149 -0.00007 -0.00156 0.00090 -0.00066 1.91083 A14 1.92157 -0.00009 0.00011 -0.00042 -0.00031 1.92126 A15 1.94526 -0.00007 -0.00021 -0.00028 -0.00049 1.94477 A16 1.96020 0.00011 0.00005 0.00042 0.00048 1.96067 A17 1.85610 0.00000 -0.00058 0.00075 0.00017 1.85627 A18 1.92576 -0.00000 -0.00003 0.00002 0.00000 1.92576 A19 1.89814 0.00001 0.00079 -0.00093 -0.00014 1.89800 A20 1.87473 -0.00006 -0.00001 -0.00001 -0.00002 1.87471 A21 1.93166 0.00033 0.00043 0.00020 0.00063 1.93229 A22 1.89602 0.00003 0.00021 0.00038 0.00058 1.89661 A23 1.87894 -0.00026 0.00013 -0.00097 -0.00084 1.87810 A24 1.90036 -0.00008 -0.00069 0.00064 -0.00005 1.90032 A25 1.94915 -0.00008 -0.00035 -0.00010 -0.00045 1.94870 A26 1.90688 0.00006 0.00030 -0.00015 0.00015 1.90703 A27 2.14518 0.00001 0.00077 -0.00101 -0.00024 2.14494 A28 2.10678 -0.00004 -0.00054 0.00057 0.00004 2.10681 A29 2.03121 0.00003 -0.00024 0.00044 0.00021 2.03142 A30 1.92631 -0.00008 -0.00145 0.00102 -0.00042 1.92589 A31 1.92858 0.00001 0.00030 -0.00039 -0.00009 1.92849 A32 1.91831 0.00003 0.00018 0.00000 0.00018 1.91848 A33 1.90005 0.00003 0.00052 -0.00043 0.00009 1.90014 A34 1.89786 0.00002 0.00030 -0.00021 0.00010 1.89795 A35 1.89206 -0.00001 0.00017 -0.00001 0.00016 1.89222 A36 1.98591 -0.00005 -0.00058 0.00063 0.00005 1.98595 A37 2.11314 0.00002 0.00086 -0.00078 0.00008 2.11323 A38 2.18409 0.00003 -0.00029 0.00016 -0.00012 2.18397 A39 2.08226 0.00004 -0.00006 -0.00002 -0.00008 2.08217 A40 2.04208 0.00001 -0.00025 0.00051 0.00027 2.04235 A41 2.15883 -0.00006 0.00031 -0.00049 -0.00018 2.15865 A42 2.13265 -0.00000 -0.00005 -0.00005 -0.00010 2.13255 A43 2.06036 -0.00004 -0.00151 0.00136 -0.00015 2.06021 A44 2.09015 0.00004 0.00157 -0.00132 0.00025 2.09040 A45 2.00361 -0.00000 -0.00039 0.00039 0.00000 2.00361 A46 2.07373 0.00002 -0.00001 -0.00028 -0.00029 2.07343 A47 2.20577 -0.00001 0.00041 -0.00012 0.00029 2.20606 A48 2.04640 0.00003 0.00029 -0.00022 0.00007 2.04647 A49 2.11158 -0.00000 0.00029 -0.00028 0.00001 2.11158 A50 2.12520 -0.00003 -0.00058 0.00051 -0.00007 2.12513 A51 2.06628 0.00001 0.00049 -0.00046 0.00004 2.06632 A52 2.11994 0.00001 0.00051 -0.00048 0.00003 2.11997 A53 2.09697 -0.00002 -0.00100 0.00094 -0.00007 2.09690 A54 1.92795 -0.00005 -0.00089 0.00111 0.00022 1.92817 A55 2.14102 0.00003 -0.00025 0.00038 0.00013 2.14115 A56 2.21418 0.00002 0.00115 -0.00150 -0.00035 2.21384 A57 1.92128 -0.00007 0.00020 -0.00030 -0.00010 1.92119 A58 2.11015 0.00007 0.00082 -0.00070 0.00012 2.11027 A59 2.25167 -0.00001 -0.00102 0.00099 -0.00003 2.25164 A60 2.06836 -0.00001 0.00040 -0.00046 -0.00006 2.06831 A61 2.08383 0.00002 0.00041 -0.00031 0.00009 2.08392 A62 2.13099 -0.00001 -0.00081 0.00077 -0.00004 2.13096 A63 2.12105 -0.00001 -0.00024 0.00059 0.00035 2.12140 A64 2.08485 0.00001 -0.00012 -0.00015 -0.00027 2.08457 A65 2.07728 0.00001 0.00036 -0.00044 -0.00008 2.07721 A66 2.00368 -0.00043 -0.00188 0.00169 -0.00019 2.00349 A67 2.12320 0.00022 0.00092 -0.00075 0.00017 2.12337 A68 2.15629 0.00022 0.00096 -0.00095 0.00001 2.15631 A69 2.10736 0.00001 -0.00015 0.00022 0.00006 2.10742 A70 2.10214 -0.00003 -0.00031 0.00015 -0.00016 2.10198 A71 2.07363 0.00002 0.00046 -0.00037 0.00009 2.07372 A72 2.10776 -0.00004 -0.00054 0.00043 -0.00011 2.10765 A73 2.07791 -0.00002 -0.00066 0.00040 -0.00027 2.07765 A74 2.09751 0.00006 0.00121 -0.00083 0.00038 2.09788 A75 2.08839 0.00004 0.00013 0.00007 0.00020 2.08859 A76 2.09884 0.00001 0.00044 -0.00027 0.00017 2.09902 A77 2.09594 -0.00005 -0.00057 0.00020 -0.00037 2.09557 A78 2.08805 0.00006 0.00042 -0.00007 0.00034 2.08840 A79 2.09984 -0.00001 0.00024 -0.00023 0.00000 2.09984 A80 2.09529 -0.00005 -0.00065 0.00031 -0.00035 2.09495 A81 2.09749 -0.00007 -0.00022 -0.00020 -0.00042 2.09707 A82 2.09247 -0.00001 -0.00016 0.00030 0.00014 2.09262 A83 2.09321 0.00008 0.00038 -0.00010 0.00028 2.09349 A84 3.13958 0.00017 0.00201 0.00011 0.00213 3.14170 A85 3.14110 -0.00000 -0.00012 0.00012 0.00000 3.14110 D1 0.00691 -0.00000 -0.00002 -0.00009 -0.00011 0.00680 D2 3.13905 -0.00001 0.00016 0.00030 0.00045 3.13950 D3 -0.00581 0.00002 0.00071 -0.00024 0.00047 -0.00534 D4 3.12327 -0.00000 0.00078 -0.00100 -0.00021 3.12305 D5 -2.83868 -0.00003 0.00444 -0.00502 -0.00058 -2.83927 D6 -0.75368 0.00008 0.00528 -0.00503 0.00025 -0.75343 D7 1.35982 0.00005 0.00565 -0.00548 0.00017 1.35999 D8 3.03450 -0.00001 0.00011 -0.00035 -0.00024 3.03426 D9 0.01050 -0.00002 -0.00021 -0.00080 -0.00101 0.00949 D10 -1.03140 -0.00005 -0.00552 0.00627 0.00075 -1.03065 D11 1.05413 0.00007 -0.00598 0.00741 0.00144 1.05556 D12 3.11713 0.00001 -0.00543 0.00690 0.00146 3.11859 D13 1.96545 -0.00003 -0.00521 0.00691 0.00171 1.96716 D14 -2.23220 0.00009 -0.00566 0.00805 0.00239 -2.22981 D15 -0.16920 0.00004 -0.00512 0.00754 0.00242 -0.16678 D16 -0.01678 0.00002 0.00022 0.00079 0.00101 -0.01578 D17 3.13223 0.00003 -0.00070 0.00088 0.00019 3.13242 D18 -3.02564 -0.00005 -0.00009 0.00015 0.00007 -3.02557 D19 0.12337 -0.00005 -0.00101 0.00025 -0.00075 0.12262 D20 -0.00590 -0.00002 -0.00068 0.00040 -0.00028 -0.00618 D21 -3.13759 -0.00002 -0.00086 -0.00000 -0.00087 -3.13846 D22 0.00126 0.00004 0.00127 -0.00061 0.00066 0.00193 D23 -3.12748 0.00002 0.00037 -0.00007 0.00030 -3.12718 D24 -0.00113 0.00001 0.00015 0.00057 0.00072 -0.00041 D25 3.13514 0.00001 -0.00001 0.00013 0.00012 3.13527 D26 0.01487 -0.00001 -0.00010 -0.00042 -0.00052 0.01435 D27 -3.13454 -0.00001 0.00086 -0.00051 0.00035 -3.13418 D28 -0.00849 -0.00000 -0.00004 -0.00011 -0.00015 -0.00864 D29 3.13853 0.00000 0.00012 0.00034 0.00046 3.13900 D30 -0.92315 0.00003 0.00193 -0.00479 -0.00286 -0.92601 D31 1.24799 0.00006 0.00179 -0.00465 -0.00287 1.24512 D32 -2.98924 0.00005 0.00144 -0.00397 -0.00253 -2.99177 D33 -2.99332 -0.00008 0.00040 -0.00392 -0.00352 -2.99683 D34 -0.82218 -0.00005 0.00026 -0.00378 -0.00353 -0.82570 D35 1.22378 -0.00005 -0.00008 -0.00310 -0.00318 1.22059 D36 1.17269 0.00002 0.00148 -0.00456 -0.00308 1.16960 D37 -2.93936 0.00005 0.00134 -0.00443 -0.00309 -2.94245 D38 -0.89341 0.00005 0.00099 -0.00375 -0.00275 -0.89616 D39 1.22097 0.00025 0.00784 0.00481 0.01265 1.23362 D40 -0.86195 0.00006 0.00776 0.00383 0.01158 -0.85036 D41 -2.96914 0.00009 0.00805 0.00365 0.01171 -2.95743 D42 -3.00823 0.00028 0.00983 0.00325 0.01308 -2.99514 D43 1.19204 0.00009 0.00975 0.00227 0.01202 1.20405 D44 -0.91516 0.00012 0.01005 0.00209 0.01214 -0.90301 D45 -0.89705 0.00019 0.00774 0.00469 0.01244 -0.88461 D46 -2.97997 0.00000 0.00766 0.00371 0.01137 -2.96860 D47 1.19602 0.00003 0.00796 0.00354 0.01150 1.20752 D48 -3.06789 -0.00012 -0.00444 -0.00036 -0.00481 -3.07270 D49 0.06670 -0.00010 -0.00372 -0.00002 -0.00374 0.06296 D50 1.15268 -0.00005 -0.00505 0.00065 -0.00440 1.14828 D51 -1.99591 -0.00003 -0.00433 0.00099 -0.00334 -1.99925 D52 -0.96635 -0.00005 -0.00371 -0.00080 -0.00451 -0.97086 D53 2.16824 -0.00003 -0.00299 -0.00046 -0.00345 2.16480 D54 1.11713 0.00004 0.00235 -0.00177 0.00057 1.11771 D55 -0.98541 0.00005 0.00244 -0.00165 0.00079 -0.98462 D56 -3.07285 0.00004 0.00192 -0.00138 0.00054 -3.07232 D57 -1.07324 -0.00005 0.00244 -0.00213 0.00031 -1.07293 D58 3.10740 -0.00004 0.00253 -0.00201 0.00053 3.10793 D59 1.01996 -0.00006 0.00202 -0.00175 0.00027 1.02023 D60 -3.12534 0.00001 0.00200 -0.00159 0.00041 -3.12493 D61 1.05531 0.00002 0.00209 -0.00146 0.00063 1.05594 D62 -1.03214 0.00000 0.00157 -0.00120 0.00038 -1.03176 D63 1.92815 0.00002 0.00025 -0.00010 0.00016 1.92830 D64 -1.22402 0.00001 0.00044 0.00034 0.00079 -1.22324 D65 -2.17315 0.00001 0.00001 -0.00014 -0.00013 -2.17328 D66 0.95787 -0.00000 0.00020 0.00030 0.00050 0.95837 D67 -0.10667 -0.00002 0.00094 -0.00124 -0.00031 -0.10697 D68 3.02435 -0.00002 0.00113 -0.00080 0.00032 3.02467 D69 -0.00364 -0.00006 0.00062 -0.00126 -0.00064 -0.00428 D70 3.13079 0.00001 0.00112 -0.00076 0.00036 3.13115 D71 -3.13851 -0.00008 -0.00008 -0.00158 -0.00166 -3.14018 D72 -0.00408 -0.00001 0.00042 -0.00109 -0.00066 -0.00475 D73 -3.13253 -0.00001 -0.00142 0.00111 -0.00031 -3.13284 D74 0.01642 -0.00002 -0.00194 0.00162 -0.00032 0.01610 D75 0.00250 0.00001 -0.00074 0.00142 0.00069 0.00319 D76 -3.13173 0.00000 -0.00126 0.00193 0.00067 -3.13105 D77 3.13722 0.00007 0.00061 0.00055 0.00116 3.13838 D78 -0.00255 0.00006 0.00058 0.00031 0.00089 -0.00165 D79 0.00264 0.00000 0.00011 0.00007 0.00018 0.00282 D80 -3.13713 -0.00001 0.00009 -0.00017 -0.00009 -3.13722 D81 0.00035 -0.00000 0.00050 -0.00073 -0.00024 0.00012 D82 -3.14058 -0.00001 -0.00013 -0.00018 -0.00030 -3.14088 D83 3.13446 0.00001 0.00102 -0.00124 -0.00023 3.13423 D84 -0.00647 -0.00000 0.00039 -0.00069 -0.00029 -0.00677 D85 0.00392 -0.00004 -0.00126 0.00052 -0.00073 0.00319 D86 -3.12384 -0.00001 -0.00136 0.00137 0.00001 -3.12383 D87 3.13153 -0.00002 -0.00029 -0.00006 -0.00034 3.13119 D88 0.00377 0.00001 -0.00039 0.00079 0.00041 0.00417 D89 -2.93718 0.00002 -0.00211 0.00331 0.00119 -2.93598 D90 0.20537 0.00004 -0.00109 0.00238 0.00129 0.20665 D91 0.21890 -0.00000 -0.00312 0.00390 0.00079 0.21969 D92 -2.92174 0.00001 -0.00209 0.00297 0.00088 -2.92086 D93 -3.14151 0.00001 0.00020 -0.00015 0.00004 -3.14147 D94 0.00052 0.00001 -0.00038 0.00070 0.00032 0.00084 D95 -0.00176 0.00002 0.00022 0.00009 0.00031 -0.00145 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 -0.00029 -0.00224 D99 -0.00215 -0.00000 0.00012 -0.00007 0.00005 -0.00210 D100 3.13900 -0.00000 0.00070 -0.00093 -0.00023 3.13877 D101 -3.13170 0.00001 0.00101 -0.00082 0.00019 -3.13151 D102 0.02253 0.00001 0.00096 -0.00058 0.00038 0.02291 D103 0.00894 0.00000 -0.00001 0.00011 0.00010 0.00904 D104 -3.12001 -0.00000 -0.00006 0.00034 0.00029 -3.11972 D105 3.13380 -0.00001 -0.00104 0.00081 -0.00023 3.13357 D106 -0.00523 -0.00001 -0.00112 0.00079 -0.00033 -0.00556 D107 -0.00687 -0.00000 -0.00005 -0.00010 -0.00014 -0.00701 D108 3.13729 0.00000 -0.00013 -0.00012 -0.00025 3.13705 D109 -0.00509 0.00000 0.00019 -0.00017 0.00002 -0.00507 D110 -3.14011 -0.00000 -0.00013 0.00016 0.00003 -3.14008 D111 3.12407 0.00000 0.00023 -0.00040 -0.00017 3.12390 D112 -0.01096 -0.00000 -0.00009 -0.00007 -0.00015 -0.01111 D113 0.00097 -0.00000 -0.00008 0.00015 0.00007 0.00104 D114 -3.13883 0.00000 0.00027 -0.00024 0.00003 -3.13880 D115 3.13997 -0.00000 0.00000 0.00017 0.00018 3.14014 D116 0.00017 0.00000 0.00035 -0.00022 0.00013 0.00030 D117 -0.00095 -0.00000 -0.00031 0.00022 -0.00009 -0.00104 D118 -3.13963 -0.00001 -0.00075 0.00073 -0.00001 -3.13964 D119 3.13409 0.00000 0.00001 -0.00011 -0.00010 3.13398 D120 -0.00459 -0.00000 -0.00043 0.00040 -0.00003 -0.00462 D121 0.00300 0.00000 0.00026 -0.00021 0.00004 0.00304 D122 -3.14151 0.00001 0.00069 -0.00073 -0.00003 -3.14155 D123 -3.14039 -0.00000 -0.00009 0.00018 0.00009 -3.14030 D124 -0.00171 0.00000 0.00035 -0.00033 0.00001 -0.00170 Item Value Threshold Converged? Maximum Force 0.000526 0.000002 NO RMS Force 0.000093 0.000001 NO Maximum Displacement 0.084729 0.000006 NO RMS Displacement 0.011019 0.000004 NO Predicted change in Energy=-1.067700D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.765936 -1.695488 2.600250 2 9 0 -3.555311 -1.003181 1.762166 3 9 0 -6.984261 -0.956665 -1.417719 4 8 0 -0.809541 0.242594 -1.256299 5 7 0 -2.126600 2.019371 0.710465 6 7 0 1.557032 -1.051169 0.252074 7 7 0 -1.854571 2.730856 -0.408174 8 7 0 -3.675719 3.563376 0.629781 9 7 0 8.633462 0.976080 -1.685497 10 6 0 -1.512863 -0.218582 -0.128757 11 6 0 -0.877755 -1.577115 0.294162 12 6 0 -1.371185 0.819434 1.012250 13 6 0 -2.995775 -0.429994 -0.468176 14 6 0 -0.819336 -2.557683 -0.881451 15 6 0 0.491172 -1.405200 0.901546 16 6 0 -3.943560 -0.806663 0.481832 17 6 0 -3.462631 -0.242007 -1.769055 18 6 0 2.661056 -0.982227 1.075965 19 6 0 -5.285315 -0.989984 0.196570 20 6 0 -4.800178 -0.414921 -2.108316 21 6 0 -3.217511 2.521872 1.305867 22 6 0 2.420297 -1.295965 2.385107 23 6 0 -5.689286 -0.786041 -1.113345 24 6 0 3.955748 -0.574565 0.497037 25 6 0 -2.810879 3.643507 -0.410716 26 6 0 5.153690 -0.715984 1.208691 27 6 0 3.992293 -0.032016 -0.793166 28 6 0 6.358777 -0.316680 0.653560 29 6 0 5.191965 0.368781 -1.359892 30 6 0 6.380893 0.228769 -0.635411 31 6 0 7.626688 0.641801 -1.216176 32 1 0 -1.528818 -1.993925 1.067411 33 1 0 -0.318085 1.086822 1.117785 34 1 0 -1.739195 0.428021 1.959539 35 1 0 -0.161819 -2.174435 -1.662543 36 1 0 -1.816077 -2.710427 -1.302077 37 1 0 -0.436181 -3.522960 -0.542363 38 1 0 -1.004734 1.190222 -1.353964 39 1 0 -2.746924 0.041342 -2.530854 40 1 0 -5.984998 -1.279334 0.970102 41 1 0 -5.149930 -0.266433 -3.122567 42 1 0 -3.628997 2.107662 2.214805 43 1 0 3.105590 -1.302473 3.219635 44 1 0 -2.878862 4.391469 -1.187337 45 1 0 5.154593 -1.151973 2.201386 46 1 0 3.066301 0.073627 -1.345727 47 1 0 7.281472 -0.431024 1.210767 48 1 0 5.211531 0.790325 -2.358398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455878 0.000000 3 F 8.761021 4.676701 0.000000 4 O 4.594699 4.266420 6.292174 0.000000 5 N 5.073286 3.504728 6.081351 2.959687 0.000000 6 N 2.560256 5.330922 8.703495 3.090255 4.817415 7 N 5.959043 4.641759 6.397711 2.828931 1.353352 8 N 7.160077 4.706405 5.964016 4.774921 2.188659 9 N 9.348950 12.820688 15.739139 9.481166 11.072851 10 C 3.849890 2.891847 5.669426 1.406661 2.467672 11 C 2.834391 3.107046 6.372198 2.391636 3.829835 12 C 3.662495 2.941888 6.369136 2.407177 1.449681 13 C 5.016690 2.369821 4.133647 2.419324 2.853778 14 C 3.921570 4.109835 6.391959 2.825271 5.019219 15 C 1.745095 4.156478 7.839788 3.010544 4.314735 16 C 5.239948 1.352262 3.588406 3.734182 3.367504 17 C 6.251737 3.613517 3.610547 2.745295 3.612040 18 C 2.534496 6.254161 9.962493 4.357142 5.662582 19 C 6.549278 2.333277 2.343813 4.864424 4.392924 20 C 7.402166 4.108087 2.353855 4.133212 4.584684 21 C 5.943854 3.570479 5.805734 4.190242 1.340558 22 C 1.715464 6.015120 10.149991 5.104787 5.871129 23 C 7.502518 3.587418 1.341162 4.989032 4.887674 24 C 3.981819 7.628911 11.112880 5.142948 6.615816 25 C 7.096787 5.183368 6.292278 4.035662 2.088803 26 C 4.706193 8.731295 12.421185 6.523433 7.793140 27 C 4.969084 8.027404 11.033123 4.831927 6.626459 28 C 6.080345 9.999472 13.518005 7.439431 8.801250 29 C 6.287580 9.388523 12.248291 6.003726 7.782816 30 C 6.760179 10.295350 13.440409 7.217204 8.797447 31 C 8.191334 11.688182 14.699509 8.445765 10.036747 32 H 2.775708 2.360282 6.083884 3.304392 4.073243 33 H 3.333775 3.906786 7.419065 2.567202 2.075159 34 H 3.345965 2.320684 6.390145 3.352648 2.059773 35 H 4.388795 4.961477 6.934596 2.535075 5.203801 36 H 4.788011 3.915253 5.458863 3.120183 5.149538 37 H 3.828937 4.624836 7.087275 3.850778 5.928283 38 H 5.205613 4.585491 6.353576 0.972440 2.491574 39 H 6.456391 4.491608 4.493342 2.327755 3.847538 40 H 6.957418 2.570409 2.608511 5.835964 5.082922 41 H 8.354059 5.190976 2.597634 4.751951 5.390507 42 H 5.824770 3.144465 5.817485 4.845242 2.127916 43 H 2.451954 6.825056 11.109893 6.144059 6.686284 44 H 8.042476 6.185419 6.746105 4.636811 3.129600 45 H 4.440137 8.722240 12.668380 7.033583 8.080597 46 H 4.898182 7.393528 10.103489 3.880554 5.914396 47 H 6.780984 10.865876 14.515385 8.485556 9.734812 48 H 7.108500 9.851560 12.356141 6.145563 8.048394 6 7 8 9 10 6 N 0.000000 7 N 5.136017 0.000000 8 N 6.987014 2.255442 0.000000 9 N 7.611818 10.710258 12.789470 0.000000 10 C 3.203512 2.982284 4.422277 10.334339 0.000000 11 C 2.491301 4.472813 5.862243 10.044954 1.558151 12 C 3.556892 2.429979 3.603661 10.363172 1.549015 13 C 4.651093 3.361088 4.197004 11.777014 1.535880 14 C 3.033412 5.409653 6.921713 10.123703 2.553217 15 C 1.297386 4.932022 6.490269 8.869057 2.546712 16 C 5.510815 4.203572 4.380739 12.886309 2.574285 17 C 5.471446 3.643593 4.503417 12.157557 2.548082 18 C 1.379282 6.031628 7.811294 6.865148 4.410908 19 C 6.842845 5.097093 4.848872 14.182380 3.864232 20 C 6.811047 4.632816 4.958673 13.512081 3.842348 21 C 6.055854 2.199822 1.323548 12.320036 3.531863 22 C 2.314083 6.503245 7.990981 7.767588 4.790617 23 C 7.378603 5.250797 5.100037 14.442075 4.328271 24 C 2.457844 6.745741 8.682135 5.389708 5.515800 25 C 6.446542 1.321916 1.355361 11.820032 4.084125 26 C 3.736766 7.975631 9.828862 4.831999 6.817559 27 C 2.839313 6.478233 8.587784 4.832490 5.548242 28 C 4.874159 8.824616 10.758555 3.509502 7.911028 29 C 4.222254 7.492585 9.633278 3.509805 6.842178 30 C 5.069073 8.610165 10.670321 2.595230 7.922639 31 C 6.470134 9.742243 11.818950 1.159999 9.244141 32 H 3.328068 4.960547 5.973634 10.939441 2.140775 33 H 2.972630 2.718858 4.200616 9.380877 2.164589 34 H 3.996067 3.304909 3.917759 11.008118 2.197795 35 H 2.807478 5.338608 7.108075 9.342550 2.828989 36 H 4.067725 5.514354 6.822826 11.087390 2.770904 37 H 3.273191 6.414051 7.879384 10.188549 3.499890 38 H 3.763753 1.997572 4.086718 9.646274 1.934956 39 H 5.240448 3.540557 4.822551 11.449958 2.713030 40 H 7.579567 5.919602 5.375912 15.027922 4.725746 41 H 7.548996 5.216422 5.560653 13.913694 4.710992 42 H 6.381647 3.227534 2.152577 12.917458 3.921953 43 H 3.356725 7.350642 8.738992 7.733660 5.806605 44 H 7.167382 2.100929 2.150032 12.018595 4.923324 45 H 4.092973 8.427013 10.133058 5.633737 7.124307 46 H 2.469013 5.670525 7.844477 5.650057 4.747120 47 H 5.837199 9.802334 11.677021 3.492300 8.898303 48 H 4.853970 7.582799 9.777640 3.492407 7.155884 11 12 13 14 15 11 C 0.000000 12 C 2.550014 0.000000 13 C 2.526470 2.528245 0.000000 14 C 1.531990 3.910954 3.071602 0.000000 15 C 1.507459 2.903382 3.871171 2.494940 0.000000 16 C 3.166697 3.089117 1.393805 3.832152 4.494580 17 C 3.566646 3.638195 1.394841 3.624528 4.910977 18 C 3.672641 4.416901 5.889742 4.292629 2.217595 19 C 4.447564 4.388591 2.448973 4.854356 5.834140 20 C 4.744259 4.797869 2.438474 4.684413 6.167520 21 C 4.826976 2.528522 3.451073 6.028058 5.416613 22 C 3.915130 4.553569 6.182634 4.770488 2.436064 23 C 5.075205 5.073628 2.792493 5.187379 6.530024 24 C 4.940549 5.530362 7.019701 5.351114 3.585648 25 C 5.611480 3.474612 4.078100 6.530129 6.173735 26 C 6.160864 6.705975 8.325110 6.590720 4.723180 27 C 5.223695 5.722884 7.006932 5.434939 4.124989 28 C 7.354269 7.821236 9.422249 7.674872 5.972869 29 C 6.585128 6.993217 8.274798 6.702898 5.509861 30 C 7.537460 7.947225 9.401267 7.724516 6.302452 31 C 8.917975 9.271417 10.702568 9.037924 7.719492 32 H 1.093402 2.818312 2.637398 2.149245 2.110561 33 H 2.843967 1.091629 3.462084 4.186958 2.629037 34 H 2.745201 1.089033 2.865132 4.222771 3.074831 35 H 2.167499 4.192891 3.535660 1.090556 2.755480 36 H 2.170904 4.244285 2.699528 1.092589 3.447169 37 H 2.163580 4.706107 4.015403 1.092496 2.725759 38 H 3.223445 2.422960 2.715504 3.782120 3.749837 39 H 3.754185 3.879647 2.130428 3.631949 4.935496 40 H 5.160377 5.068912 3.424248 5.634402 6.477755 41 H 5.625247 5.705675 3.422416 5.387622 7.022272 42 H 4.983551 2.864155 3.746873 6.264698 5.571413 43 H 4.949834 5.423703 7.182466 5.813734 3.495607 44 H 6.467091 4.457657 4.876205 7.254373 7.022958 45 H 6.340937 6.919991 8.606759 6.867877 4.847804 46 H 4.579276 5.080115 6.145933 4.715667 3.724038 47 H 8.290156 8.744801 10.413484 8.632679 6.866791 48 H 7.051259 7.395558 8.510111 7.054211 6.142423 16 17 18 19 20 16 C 0.000000 17 C 2.369941 0.000000 18 C 6.633609 6.792762 0.000000 19 C 1.383939 2.783042 7.994886 0.000000 20 C 2.756107 1.390693 8.132127 2.424573 0.000000 21 C 3.505043 4.141770 6.847563 4.223681 4.773492 22 C 6.660371 7.278512 1.367571 8.016219 8.549991 23 C 2.364863 2.384097 8.634801 1.385880 1.384995 24 C 7.902732 7.763899 1.475660 9.255274 9.136716 25 C 4.677993 4.167384 7.317766 5.287803 4.828042 26 C 9.126692 9.128670 2.510324 10.491534 10.496316 27 C 8.074866 7.521460 2.483695 9.379301 8.898527 28 C 10.315412 10.116062 3.780809 11.672491 11.496081 29 C 9.393159 8.685765 3.763525 10.679054 10.050733 30 C 10.436219 9.919765 4.269953 11.759164 11.296022 31 C 11.783545 11.138214 5.705162 13.091157 12.503582 32 H 2.753811 3.854140 4.310296 3.984661 4.824966 33 H 4.139298 4.470773 3.627395 5.462154 5.722946 34 H 2.926993 4.161921 4.704436 4.206395 5.160195 35 H 4.557489 3.826354 4.109672 5.577583 4.980861 36 H 3.366427 3.003715 5.355976 4.152285 3.850224 37 H 4.552906 4.629128 4.320554 5.520515 5.581808 38 H 3.999299 2.874863 4.905314 5.047853 4.189382 39 H 3.350720 1.082987 6.580507 3.865993 2.145359 40 H 2.151579 3.865405 8.651805 1.082419 3.409936 41 H 3.839124 2.163231 8.896715 3.399783 1.083088 42 H 3.405207 4.628149 7.099939 4.051182 5.140473 43 H 7.578384 8.315837 2.212576 8.924340 9.574757 44 H 5.562399 4.706197 8.042999 6.055267 5.257475 45 H 9.265662 9.531474 2.741006 10.631895 10.872637 46 H 7.297468 6.550251 2.672759 8.559172 7.918441 47 H 11.254945 11.151270 4.655130 12.620030 12.529279 48 H 9.717663 8.755235 4.630519 10.949024 10.087094 21 22 23 24 25 21 C 0.000000 22 C 6.893875 0.000000 23 C 4.785869 8.846724 0.000000 24 C 7.854794 2.538275 9.780836 0.000000 25 C 2.090472 7.718821 5.329147 8.025172 0.000000 26 C 8.976089 3.031793 11.089044 1.400541 9.222906 27 C 7.931555 3.764327 9.716175 1.400114 7.742020 28 C 10.009405 4.412356 12.185979 2.421890 10.044817 29 C 9.080824 4.947579 10.945137 2.422048 8.698866 30 C 10.057646 5.209094 12.122190 2.794478 9.808138 31 C 11.291237 6.620475 13.392703 4.229710 10.890446 32 H 4.827108 4.221254 4.850173 5.693890 5.967343 33 H 3.240588 3.844804 6.110267 4.627223 3.884195 34 H 2.645168 4.522677 5.149736 5.964602 4.135935 35 H 6.340663 4.880830 5.725570 4.917086 6.514064 36 H 6.011850 5.791623 4.329045 6.411918 6.492813 37 H 6.905921 4.657151 5.950787 5.390958 7.550812 38 H 3.707340 5.647355 5.090043 5.580956 3.189119 39 H 4.592919 7.256392 3.369182 7.380601 4.180271 40 H 4.713903 8.523585 2.161373 9.976919 6.017977 41 H 5.578523 9.418213 2.144264 9.803563 5.302163 42 H 1.080305 6.943172 4.867740 8.226386 3.149841 43 H 7.633461 1.079864 9.817905 2.943665 8.523307 44 H 3.134668 8.555136 5.891568 8.614552 1.080375 45 H 9.186469 2.744242 11.345090 2.162276 9.657558 46 H 7.246458 4.026441 8.800758 2.146403 6.939707 47 H 10.906754 5.075256 13.182113 3.404475 11.003933 48 H 9.352746 5.885952 11.084354 3.404911 8.734596 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385586 2.788242 0.000000 29 C 2.788512 1.386012 2.425963 0.000000 30 C 2.408173 2.407967 1.399804 1.399294 0.000000 31 C 3.720118 3.720456 2.454016 2.454195 1.435232 32 H 6.805073 6.147643 8.074564 7.526162 8.390680 33 H 5.761831 4.845915 6.838554 6.084005 6.977554 34 H 7.027403 6.374871 8.236341 7.685252 8.526974 35 H 6.214958 4.754201 7.164758 5.934859 7.045386 36 H 7.671989 6.416389 8.739725 7.654902 8.733478 37 H 6.495534 5.644553 7.608017 6.891301 7.781814 38 H 6.937364 5.174809 7.779602 6.250910 7.482526 39 H 8.773678 6.960027 9.653106 8.031458 9.324423 40 H 11.155476 10.208391 12.385301 11.535582 12.560545 41 H 11.185995 9.437230 12.112473 10.510248 11.806398 42 H 9.280131 8.468186 10.395698 9.675305 10.576004 43 H 2.929604 4.301497 4.259080 5.302652 5.285234 44 H 9.815749 8.181404 10.530410 9.019425 10.167387 45 H 1.084219 3.401851 2.131558 3.872569 3.384919 46 H 3.392010 1.083488 3.871678 2.146104 3.393396 47 H 2.146780 3.872164 1.083937 3.407934 2.157486 48 H 3.872523 2.147728 3.407862 1.084018 2.156718 31 32 33 34 35 31 C 0.000000 32 H 9.797200 0.000000 33 H 8.292457 3.310501 0.000000 34 H 9.891948 2.589590 1.778235 0.000000 35 H 8.294051 3.058418 4.288408 4.730790 0.000000 36 H 10.020511 2.492061 4.745400 4.527020 1.775892 37 H 9.099952 2.474506 4.901034 4.854648 1.774428 38 H 8.649926 4.034417 2.567435 3.478460 3.482334 39 H 10.473813 4.309711 4.506091 4.618296 3.513744 40 H 13.919359 4.514160 6.142834 4.681975 6.453017 41 H 12.949949 5.801086 6.569522 6.159804 5.536551 42 H 11.857944 4.748713 3.634240 2.541201 6.737322 43 H 6.625478 5.156347 4.674190 5.296640 5.939018 44 H 11.154704 6.905054 4.774082 5.187542 7.121745 45 H 4.583515 6.831015 6.011373 7.076665 6.651287 46 H 4.597471 5.586871 4.306916 5.843216 3.946507 47 H 2.675851 8.948990 7.750211 9.092362 8.166883 48 H 2.675764 8.057328 6.538227 8.190753 6.176319 36 37 38 39 40 36 H 0.000000 37 H 1.772425 0.000000 38 H 3.984474 4.816226 0.000000 39 H 3.154140 4.690189 2.395875 0.000000 40 H 4.958903 6.173392 6.025198 4.948333 0.000000 41 H 4.516842 6.283458 4.736291 2.493850 4.298051 42 H 6.234510 7.035620 4.523777 5.250620 4.309497 43 H 6.830155 5.623818 6.635217 8.314197 9.364813 44 H 7.181894 8.307880 3.713233 4.554784 6.816204 45 H 7.955707 6.663820 7.487570 9.287199 11.208156 46 H 5.620541 5.084113 4.221396 5.932887 9.440316 47 H 9.709555 8.496805 8.824256 10.714083 13.295743 48 H 7.922017 7.334784 6.309577 7.995481 11.862742 41 42 43 44 45 41 H 0.000000 42 H 6.036316 0.000000 43 H 10.461860 7.615337 0.000000 44 H 5.531630 4.165699 9.362481 0.000000 45 H 11.632362 9.368930 2.293010 10.331969 0.000000 46 H 8.413040 7.851223 4.768409 7.349409 4.294773 47 H 13.166041 11.246837 4.715185 11.499554 2.454528 48 H 10.443207 10.040144 6.318959 8.932753 4.956550 46 47 48 46 H 0.000000 47 H 4.955603 0.000000 48 H 2.478139 4.302939 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833185 0.0626635 0.0596792 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9977546078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9556159785 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.000185 -0.000061 -0.000663 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 3.11D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3130 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3100 1657. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600103 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 -0.000009167 0.000012418 -0.000056999 2 9 0.000013784 0.000027588 0.000012984 3 9 0.000047163 0.000023718 0.000020717 4 8 0.000030914 0.000256162 -0.000016634 5 7 0.000002041 -0.000050811 0.000096209 6 7 -0.000037091 -0.000086831 0.000077300 7 7 -0.000162013 0.000000628 -0.000044614 8 7 0.000292263 -0.000199234 -0.000053025 9 7 -0.000017791 -0.000007176 0.000012286 10 6 0.000010221 0.000024531 0.000026833 11 6 0.000001733 -0.000068325 0.000020887 12 6 -0.000036320 0.000019278 0.000088857 13 6 -0.000050742 -0.000010119 -0.000045134 14 6 -0.000008780 -0.000096365 -0.000067689 15 6 -0.000087273 0.000098128 0.000030333 16 6 -0.000043254 -0.000024055 0.000028672 17 6 -0.000021968 0.000046933 -0.000026259 18 6 -0.000035208 0.000003694 0.000052115 19 6 0.000076067 0.000013739 0.000059607 20 6 0.000002231 -0.000011803 0.000015634 21 6 -0.000095048 -0.000202112 0.000266399 22 6 0.000074657 0.000015467 0.000010517 23 6 -0.000060767 -0.000023439 -0.000079585 24 6 0.000077604 -0.000052075 0.000065923 25 6 0.000079176 0.000311500 -0.000291242 26 6 0.000066935 0.000000369 0.000011069 27 6 0.000030503 0.000109951 -0.000183611 28 6 -0.000060369 -0.000050980 0.000093553 29 6 -0.000053836 -0.000022356 0.000012195 30 6 0.000001503 0.000024751 -0.000068223 31 6 -0.000019076 0.000008283 -0.000005064 32 1 0.000004356 0.000008630 -0.000003658 33 1 0.000021541 -0.000014380 0.000032401 34 1 -0.000005485 -0.000001672 -0.000012626 35 1 0.000004974 0.000004352 0.000002262 36 1 0.000037106 -0.000022717 -0.000000687 37 1 -0.000002176 0.000010435 -0.000020200 38 1 -0.000076290 -0.000077833 -0.000057578 39 1 -0.000039347 0.000003913 0.000013407 40 1 -0.000013122 -0.000005617 0.000001362 41 1 -0.000011257 0.000004565 -0.000014300 42 1 -0.000007134 -0.000024718 0.000022560 43 1 0.000043249 -0.000003747 -0.000011097 44 1 0.000008673 0.000021378 -0.000034149 45 1 -0.000009564 -0.000009802 0.000018591 46 1 0.000037346 0.000004962 0.000009259 47 1 0.000009107 -0.000008001 0.000018970 48 1 -0.000010067 0.000018795 -0.000028527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311500 RMS 0.000073428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339453 RMS 0.000061199 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= -5.45D-06 DEPred=-1.07D-05 R= 5.10D-01 TightC=F SS= 1.41D+00 RLast= 3.94D-02 DXNew= 4.2426D-01 1.1809D-01 Trust test= 5.10D-01 RLast= 3.94D-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 --- 0.00856 0.01088 0.01246 0.01463 0.01610 Eigenvalues --- 0.01669 0.01705 0.01727 0.01793 0.01862 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 0.02581 0.02698 0.03807 0.04864 Eigenvalues --- 0.04923 0.05317 0.05470 0.05604 0.05664 Eigenvalues --- 0.05885 0.06742 0.07406 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 0.16140 0.16890 Eigenvalues --- 0.17426 0.18874 0.19982 0.21752 0.22233 Eigenvalues --- 0.22433 0.22542 0.22989 0.23453 0.23753 Eigenvalues --- 0.24061 0.24335 0.24539 0.24834 0.24969 Eigenvalues --- 0.24999 0.25000 0.25000 0.25214 0.25667 Eigenvalues --- 0.26687 0.27541 0.28406 0.29042 0.29487 Eigenvalues --- 0.29871 0.31410 0.32595 0.33270 0.34383 Eigenvalues --- 0.34514 0.34530 0.34611 0.34837 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 --- 0.36274 0.38763 0.40008 0.41928 0.42520 Eigenvalues --- 0.43030 0.43155 0.44290 0.45417 0.46202 Eigenvalues --- 0.46592 0.46813 0.47180 0.47513 0.47646 Eigenvalues --- 0.47800 0.48180 0.48354 0.49483 0.51951 Eigenvalues --- 0.52827 0.53236 0.54862 0.56226 0.60516 Eigenvalues --- 0.61874 0.65106 1.27767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-6.04847320D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64978 0.35520 0.13017 -0.11336 -0.03756 RFO-DIIS coefs: 0.01577 Iteration 1 RMS(Cart)= 0.00834964 RMS(Int)= 0.00000686 Iteration 2 RMS(Cart)= 0.00002014 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 3.29775 -0.00001 -0.00001 -0.00010 -0.00011 3.29765 R2 3.24176 0.00005 -0.00008 0.00016 0.00008 3.24184 R3 2.55541 0.00001 -0.00001 -0.00001 -0.00002 2.55538 R4 2.53443 -0.00005 0.00004 -0.00005 -0.00001 2.53442 R5 2.65820 0.00010 -0.00013 0.00029 0.00016 2.65836 R6 1.83764 -0.00006 -0.00004 0.00004 0.00001 1.83765 R7 2.55747 0.00022 -0.00025 0.00051 0.00026 2.55772 R8 2.73950 -0.00016 -0.00004 -0.00003 -0.00007 2.73943 R9 2.53329 -0.00011 0.00011 -0.00025 -0.00014 2.53315 R10 2.45170 -0.00001 0.00002 -0.00001 0.00000 2.45171 R11 2.60647 0.00006 -0.00006 0.00008 0.00002 2.60648 R12 2.49806 -0.00009 0.00004 -0.00010 -0.00006 2.49800 R13 2.50114 0.00010 -0.00014 0.00027 0.00013 2.50127 R14 2.56126 0.00008 -0.00001 0.00002 0.00001 2.56127 R15 2.19208 -0.00002 0.00001 -0.00004 -0.00003 2.19205 R16 2.94448 0.00011 -0.00044 0.00065 0.00020 2.94468 R17 2.92721 -0.00006 -0.00013 0.00007 -0.00006 2.92716 R18 2.90239 0.00010 0.00018 -0.00013 0.00004 2.90243 R19 2.89504 0.00013 -0.00001 0.00017 0.00017 2.89521 R20 2.84868 0.00004 -0.00016 0.00026 0.00010 2.84878 R21 2.06623 -0.00001 -0.00001 0.00004 0.00003 2.06626 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 2.63391 0.00002 0.00008 -0.00007 0.00002 2.63393 R25 2.63587 0.00005 -0.00001 -0.00000 -0.00001 2.63586 R26 2.06085 0.00000 0.00007 -0.00010 -0.00003 2.06082 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 2.61523 R30 2.62803 0.00001 -0.00001 0.00005 0.00004 2.62807 R31 2.04655 -0.00003 -0.00000 -0.00003 -0.00004 2.04651 R32 2.58433 -0.00005 0.00004 -0.00008 -0.00004 2.58430 R33 2.78859 0.00006 -0.00005 0.00011 0.00006 2.78866 R34 2.61893 0.00005 -0.00005 0.00010 0.00004 2.61898 R35 2.04548 0.00001 -0.00001 0.00001 0.00000 2.04548 R36 2.61726 -0.00001 -0.00003 -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 2.04066 R40 2.64664 0.00001 0.00002 -0.00003 -0.00002 2.64662 R41 2.64583 0.00017 -0.00009 0.00020 0.00011 2.64594 R42 2.04161 0.00004 -0.00006 0.00013 0.00007 2.04168 R43 2.61838 -0.00008 0.00005 -0.00012 -0.00008 2.61830 R44 2.04888 0.00002 -0.00003 0.00008 0.00005 2.04893 R45 2.61918 -0.00008 0.00003 -0.00007 -0.00004 2.61914 R46 2.04750 -0.00004 0.00003 -0.00005 -0.00003 2.04747 R47 2.64525 0.00011 -0.00005 0.00011 0.00007 2.64531 R48 2.04834 0.00002 -0.00001 0.00004 0.00003 2.04837 R49 2.64428 0.00002 -0.00000 -0.00000 -0.00001 2.64428 R50 2.04850 0.00003 -0.00002 0.00006 0.00004 2.04853 R51 2.71219 -0.00004 0.00001 -0.00001 0.00000 2.71220 A1 1.56182 0.00006 -0.00011 0.00026 0.00015 1.56197 A2 1.87510 0.00000 -0.00039 0.00055 0.00016 1.87526 A3 2.09726 -0.00013 -0.00029 0.00033 0.00004 2.09730 A4 1.91094 0.00007 0.00015 -0.00015 -0.00000 1.91094 A5 2.26772 0.00006 0.00005 -0.00006 -0.00001 2.26771 A6 1.95218 0.00006 -0.00015 0.00027 0.00013 1.95231 A7 1.79172 0.00015 -0.00059 0.00107 0.00048 1.79220 A8 1.79032 0.00034 -0.00072 0.00152 0.00080 1.79112 A9 1.87509 0.00011 -0.00044 0.00090 0.00046 1.87555 A10 1.90182 -0.00004 -0.00040 0.00036 -0.00004 1.90178 A11 1.92915 -0.00003 0.00009 0.00007 0.00015 1.92931 A12 1.92522 -0.00011 -0.00032 0.00009 -0.00023 1.92499 A13 1.91083 0.00003 0.00054 -0.00055 -0.00001 1.91082 A14 1.92126 0.00004 0.00050 -0.00082 -0.00032 1.92094 A15 1.94477 0.00010 0.00017 0.00011 0.00028 1.94505 A16 1.96067 -0.00008 -0.00060 0.00063 0.00003 1.96070 A17 1.85627 -0.00002 0.00006 -0.00016 -0.00010 1.85617 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1.92769 A55 2.14115 0.00011 -0.00009 0.00035 0.00026 2.14141 A56 2.21384 0.00013 -0.00024 0.00046 0.00022 2.21406 A57 1.92119 -0.00005 0.00007 -0.00020 -0.00013 1.92105 A58 2.11027 0.00006 -0.00011 0.00029 0.00018 2.11044 A59 2.25164 -0.00001 0.00005 -0.00010 -0.00005 2.25160 A60 2.06831 -0.00001 0.00001 -0.00004 -0.00003 2.06827 A61 2.08392 0.00000 -0.00000 0.00001 0.00001 2.08393 A62 2.13096 0.00000 -0.00001 0.00003 0.00002 2.13098 A63 2.12140 -0.00011 0.00014 -0.00031 -0.00017 2.12123 A64 2.08457 0.00008 -0.00011 0.00023 0.00012 2.08470 A65 2.07721 0.00003 -0.00003 0.00008 0.00005 2.07726 A66 2.00349 -0.00031 0.00081 -0.00161 -0.00080 2.00269 A67 2.12337 0.00014 -0.00038 0.00074 0.00036 2.12373 A68 2.15631 0.00017 -0.00043 0.00087 0.00044 2.15675 A69 2.10742 -0.00002 0.00002 -0.00005 -0.00003 2.10739 A70 2.10198 0.00000 0.00002 -0.00005 -0.00003 2.10195 A71 2.07372 0.00002 -0.00004 0.00010 0.00006 2.07378 A72 2.10765 -0.00002 0.00003 -0.00007 -0.00005 2.10761 A73 2.07765 0.00002 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-0.75504 D7 1.35999 -0.00009 0.00036 -0.00230 -0.00194 1.35806 D8 3.03426 0.00005 0.00030 0.00051 0.00080 3.03507 D9 0.00949 0.00005 0.00100 -0.00043 0.00056 0.01006 D10 -1.03065 0.00004 0.00086 -0.00000 0.00086 -1.02979 D11 1.05556 -0.00001 0.00046 0.00030 0.00076 1.05632 D12 3.11859 0.00001 0.00053 0.00028 0.00081 3.11940 D13 1.96716 0.00004 -0.00000 0.00116 0.00116 1.96832 D14 -2.22981 -0.00001 -0.00041 0.00146 0.00105 -2.22876 D15 -0.16678 0.00001 -0.00034 0.00144 0.00111 -0.16567 D16 -0.01578 -0.00004 -0.00102 0.00056 -0.00046 -0.01623 D17 3.13242 -0.00002 -0.00045 0.00033 -0.00012 3.13229 D18 -3.02557 -0.00003 -0.00019 -0.00054 -0.00073 -3.02631 D19 0.12262 -0.00000 0.00037 -0.00077 -0.00040 0.12222 D20 -0.00618 -0.00001 0.00038 -0.00072 -0.00034 -0.00651 D21 -3.13846 0.00001 0.00005 0.00015 0.00020 -3.13826 D22 0.00193 0.00001 -0.00080 0.00137 0.00057 0.00250 D23 -3.12718 0.00001 -0.00018 0.00043 0.00024 -3.12694 D24 -0.00041 -0.00004 -0.00070 0.00020 -0.00050 -0.00091 D25 3.13527 -0.00001 -0.00027 0.00020 -0.00007 3.13519 D26 0.01435 0.00002 0.00054 -0.00039 0.00015 0.01450 D27 -3.13418 -0.00001 -0.00006 -0.00015 -0.00020 -3.13439 D28 -0.00864 0.00001 0.00012 0.00011 0.00023 -0.00841 D29 3.13900 -0.00002 -0.00031 0.00011 -0.00020 3.13879 D30 -0.92601 0.00000 0.00540 0.00021 0.00561 -0.92040 D31 1.24512 0.00004 0.00493 0.00112 0.00605 1.25117 D32 -2.99177 -0.00003 0.00479 0.00077 0.00555 -2.98622 D33 -2.99683 0.00005 0.00631 -0.00080 0.00551 -2.99132 D34 -0.82570 0.00008 0.00584 0.00011 0.00595 -0.81975 D35 1.22059 0.00002 0.00570 -0.00025 0.00545 1.22605 D36 1.16960 0.00005 0.00555 0.00051 0.00606 1.17567 D37 -2.94245 0.00008 0.00508 0.00142 0.00650 -2.93595 D38 -0.89616 0.00002 0.00494 0.00107 0.00601 -0.89015 D39 1.23362 -0.00012 -0.00338 -0.00042 -0.00379 1.22983 D40 -0.85036 -0.00005 -0.00299 -0.00068 -0.00367 -0.85403 D41 -2.95743 -0.00006 -0.00295 -0.00078 -0.00373 -2.96116 D42 -2.99514 -0.00007 -0.00433 0.00094 -0.00339 -2.99853 D43 1.20405 0.00000 -0.00394 0.00068 -0.00326 1.20079 D44 -0.90301 -0.00002 -0.00391 0.00058 -0.00333 -0.90634 D45 -0.88461 -0.00008 -0.00355 -0.00022 -0.00376 -0.88838 D46 -2.96860 -0.00001 -0.00316 -0.00048 -0.00363 -2.97223 D47 1.20752 -0.00003 -0.00312 -0.00058 -0.00370 1.20382 D48 -3.07270 0.00007 -0.00002 0.00068 0.00066 -3.07203 D49 0.06296 0.00006 0.00002 0.00028 0.00029 0.06325 D50 1.14828 -0.00007 0.00014 -0.00013 0.00001 1.14829 D51 -1.99925 -0.00008 0.00017 -0.00053 -0.00036 -1.99961 D52 -0.97086 0.00003 -0.00013 0.00064 0.00051 -0.97035 D53 2.16480 0.00001 -0.00009 0.00024 0.00014 2.16494 D54 1.11771 -0.00001 -0.00128 0.00121 -0.00007 1.11764 D55 -0.98462 -0.00002 -0.00130 0.00120 -0.00010 -0.98472 D56 -3.07232 -0.00002 -0.00131 0.00115 -0.00016 -3.07247 D57 -1.07293 0.00001 -0.00054 0.00010 -0.00043 -1.07336 D58 3.10793 0.00000 -0.00056 0.00010 -0.00046 3.10747 D59 1.02023 -0.00000 -0.00057 0.00005 -0.00052 1.01971 D60 -3.12493 0.00002 -0.00086 0.00081 -0.00005 -3.12497 D61 1.05594 0.00001 -0.00088 0.00080 -0.00008 1.05586 D62 -1.03176 0.00000 -0.00089 0.00076 -0.00013 -1.03190 D63 1.92830 -0.00005 -0.00072 0.00032 -0.00040 1.92791 D64 -1.22324 -0.00007 -0.00036 -0.00061 -0.00097 -1.22420 D65 -2.17328 0.00003 -0.00103 0.00114 0.00011 -2.17317 D66 0.95837 0.00002 -0.00067 0.00021 -0.00046 0.95791 D67 -0.10697 0.00002 -0.00053 0.00047 -0.00006 -0.10703 D68 3.02467 0.00001 -0.00018 -0.00045 -0.00063 3.02404 D69 -0.00428 0.00001 0.00018 -0.00025 -0.00007 -0.00435 D70 3.13115 -0.00000 -0.00000 -0.00015 -0.00015 3.13100 D71 -3.14018 0.00003 0.00015 0.00014 0.00029 -3.13989 D72 -0.00475 0.00001 -0.00004 0.00024 0.00020 -0.00454 D73 -3.13284 -0.00000 0.00005 -0.00003 0.00002 -3.13282 D74 0.01610 0.00000 0.00012 0.00003 0.00015 0.01625 D75 0.00319 -0.00002 0.00009 -0.00042 -0.00033 0.00286 D76 -3.13105 -0.00001 0.00015 -0.00036 -0.00020 -3.13126 D77 3.13838 -0.00001 -0.00021 0.00015 -0.00006 3.13832 D78 -0.00165 -0.00001 -0.00018 0.00011 -0.00006 -0.00172 D79 0.00282 0.00000 -0.00003 0.00005 0.00002 0.00284 D80 -3.13722 0.00000 0.00001 0.00001 0.00002 -3.13720 D81 0.00012 0.00001 -0.00007 0.00029 0.00022 0.00034 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 -0.00677 -0.00000 -0.00003 -0.00005 -0.00007 -0.00684 D85 0.00319 -0.00001 0.00084 -0.00137 -0.00053 0.00266 D86 -3.12383 -0.00001 0.00046 -0.00074 -0.00027 -3.12410 D87 3.13119 -0.00000 0.00017 -0.00034 -0.00018 3.13102 D88 0.00417 -0.00000 -0.00021 0.00029 0.00008 0.00426 D89 -2.93598 0.00001 -0.00051 0.00138 0.00087 -2.93511 D90 0.20665 0.00002 -0.00072 0.00201 0.00129 0.20794 D91 0.21969 0.00000 0.00019 0.00031 0.00050 0.22019 D92 -2.92086 0.00002 -0.00002 0.00094 0.00092 -2.91994 D93 -3.14147 0.00001 -0.00013 0.00034 0.00021 -3.14126 D94 0.00084 -0.00001 0.00005 -0.00020 -0.00014 0.00069 D95 -0.00145 0.00001 -0.00017 0.00038 0.00021 -0.00123 D96 3.14086 -0.00001 0.00002 -0.00016 -0.00014 3.14072 D97 3.14007 -0.00001 0.00018 -0.00051 -0.00033 3.13974 D98 -0.00224 0.00000 -0.00001 0.00003 0.00002 -0.00221 D99 -0.00210 -0.00001 0.00007 -0.00024 -0.00017 -0.00227 D100 3.13877 0.00001 -0.00011 0.00030 0.00019 3.13896 D101 -3.13151 0.00001 -0.00019 0.00052 0.00034 -3.13117 D102 0.02291 0.00001 -0.00013 0.00041 0.00027 0.02319 D103 0.00904 -0.00000 0.00003 -0.00011 -0.00008 0.00896 D104 -3.11972 -0.00001 0.00008 -0.00023 -0.00015 -3.11987 D105 3.13357 -0.00001 0.00018 -0.00050 -0.00032 3.13325 D106 -0.00556 -0.00001 0.00012 -0.00039 -0.00026 -0.00583 D107 -0.00701 0.00000 -0.00003 0.00012 0.00009 -0.00692 D108 3.13705 0.00001 -0.00008 0.00023 0.00015 3.13720 D109 -0.00507 0.00000 -0.00003 0.00007 0.00004 -0.00502 D110 -3.14008 -0.00000 0.00006 -0.00012 -0.00006 -3.14013 D111 3.12390 0.00001 -0.00008 0.00019 0.00011 3.12401 D112 -0.01111 0.00000 0.00001 -0.00000 0.00001 -0.01110 D113 0.00104 -0.00000 0.00003 -0.00009 -0.00006 0.00098 D114 -3.13880 0.00000 -0.00008 0.00016 0.00009 -3.13871 D115 3.14014 -0.00001 0.00009 -0.00021 -0.00012 3.14002 D116 0.00030 0.00000 -0.00002 0.00005 0.00003 0.00033 D117 -0.00104 -0.00000 0.00003 -0.00005 -0.00001 -0.00105 D118 -3.13964 -0.00001 0.00014 -0.00029 -0.00015 -3.13979 D119 3.13398 0.00000 -0.00006 0.00014 0.00009 3.13407 D120 -0.00462 -0.00000 0.00005 -0.00010 -0.00005 -0.00467 D121 0.00304 0.00000 -0.00003 0.00006 0.00002 0.00306 D122 -3.14155 0.00001 -0.00014 0.00030 0.00016 -3.14139 D123 -3.14030 -0.00001 0.00008 -0.00020 -0.00012 -3.14042 D124 -0.00170 0.00000 -0.00003 0.00004 0.00001 -0.00169 Item Value Threshold Converged? Maximum Force 0.000339 0.000002 NO RMS Force 0.000061 0.000001 NO Maximum Displacement 0.036679 0.000006 NO RMS Displacement 0.008350 0.000004 NO Predicted change in Energy=-2.990626D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762190 -1.700179 2.595086 2 9 0 -3.548319 -1.002929 1.765748 3 9 0 -6.991942 -0.956477 -1.398309 4 8 0 -0.815399 0.239513 -1.265172 5 7 0 -2.119927 2.019088 0.703891 6 7 0 1.556375 -1.052165 0.249163 7 7 0 -1.848100 2.728444 -0.416311 8 7 0 -3.663184 3.568515 0.624875 9 7 0 8.634511 0.984717 -1.673029 10 6 0 -1.514306 -0.221178 -0.134589 11 6 0 -0.878237 -1.579876 0.286750 12 6 0 -1.367701 0.817142 1.005478 13 6 0 -2.998788 -0.431931 -0.467590 14 6 0 -0.817384 -2.558752 -0.890266 15 6 0 0.489662 -1.407594 0.896474 16 6 0 -3.942421 -0.807254 0.487086 17 6 0 -3.471504 -0.244371 -1.766410 18 6 0 2.659116 -0.983506 1.074808 19 6 0 -5.285574 -0.989898 0.208119 20 6 0 -4.810706 -0.416802 -2.099411 21 6 0 -3.207679 2.525916 1.301233 22 6 0 2.416740 -1.299581 2.383069 23 6 0 -5.695422 -0.786707 -1.100109 24 6 0 3.954499 -0.574094 0.498584 25 6 0 -2.800648 3.644975 -0.417814 26 6 0 5.151354 -0.716681 1.211813 27 6 0 3.992775 -0.028242 -0.790238 28 6 0 6.357082 -0.315421 0.659591 29 6 0 5.193143 0.374519 -1.354038 30 6 0 6.380976 0.233273 -0.628010 31 6 0 7.627475 0.648512 -1.205684 32 1 0 -1.529750 -1.998537 1.058641 33 1 0 -0.313630 1.081463 1.109134 34 1 0 -1.735386 0.427528 1.953633 35 1 0 -0.159413 -2.173560 -1.669997 36 1 0 -1.813425 -2.712125 -1.312298 37 1 0 -0.433442 -3.524065 -0.552187 38 1 0 -1.011823 1.186842 -1.363309 39 1 0 -2.759211 0.038115 -2.531694 40 1 0 -5.981915 -1.278179 0.985062 41 1 0 -5.165062 -0.268713 -3.112127 42 1 0 -3.618700 2.114249 2.211565 43 1 0 3.100908 -1.306986 3.218524 44 1 0 -2.867672 4.392409 -1.195079 45 1 0 5.150831 -1.155074 2.203479 46 1 0 3.067609 0.078431 -1.343954 47 1 0 7.278946 -0.430637 1.218019 48 1 0 5.214075 0.798683 -2.351428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444598 0.000000 3 F 8.753677 4.676746 0.000000 4 O 4.599216 4.266028 6.292678 0.000000 5 N 5.071111 3.507197 6.083565 2.957345 0.000000 6 N 2.560079 5.325445 8.706150 3.096281 4.811920 7 N 5.957754 4.644918 6.403286 2.825210 1.353488 8 N 7.157151 4.713055 5.970717 4.771206 2.188289 9 N 9.348738 12.813949 15.748960 9.488018 11.062442 10 C 3.849806 2.891302 5.669405 1.406743 2.467512 11 C 2.834412 3.106387 6.372239 2.392194 3.829927 12 C 3.660628 2.940368 6.368359 2.407186 1.449646 13 C 5.013322 2.369773 4.133602 2.419537 2.855217 14 C 3.921719 4.114973 6.399262 2.823269 5.019420 15 C 1.745039 4.150264 7.838618 3.014774 4.311519 16 C 5.232050 1.352250 3.588393 3.734219 3.369970 17 C 6.250296 3.613509 3.610550 2.745957 3.612810 18 C 2.534402 6.245801 9.962929 4.363890 5.656182 19 C 6.540456 2.333330 2.343805 4.864618 4.395578 20 C 7.398820 4.108116 2.353844 4.133907 4.586105 21 C 5.940858 3.575549 5.808204 4.187729 1.340483 22 C 1.715508 6.004250 10.145927 5.111281 5.866391 23 C 7.495976 3.587470 1.341159 4.989489 4.889895 24 C 3.981736 7.621148 11.116159 5.150216 6.607980 25 C 7.095214 5.189409 6.300927 4.031923 2.089285 26 C 4.705898 8.721989 12.422957 6.530842 7.785496 27 C 4.969152 8.021919 11.040624 4.838987 6.617334 28 C 6.080009 9.990657 13.521921 7.446956 8.792700 29 C 6.287551 9.383154 12.257642 6.010715 7.773073 30 C 6.759981 10.288303 13.447818 7.224530 8.787972 31 C 8.191113 11.681397 14.708516 8.452984 10.026804 32 H 2.775369 2.359207 6.079312 3.304433 4.076208 33 H 3.332113 3.903722 7.418916 2.568653 2.075107 34 H 3.343125 2.316945 6.386107 3.352973 2.059804 35 H 4.389121 4.965824 6.945398 2.533205 5.201660 36 H 4.788056 3.924994 5.468705 3.116159 5.152023 37 H 3.829024 4.629408 7.093825 3.849515 5.928618 38 H 5.210654 4.584748 6.352705 0.972443 2.488744 39 H 6.458004 4.491600 4.493304 2.328743 3.847331 40 H 6.946453 2.570529 2.608468 5.836080 5.085861 41 H 8.351868 5.191011 2.597630 4.752800 5.391556 42 H 5.821439 3.149683 5.817157 4.843638 2.128017 43 H 2.452117 6.812873 11.104216 6.150826 6.681562 44 H 8.041199 6.191886 6.757329 4.632848 3.130154 45 H 4.439669 8.711485 12.667251 7.040760 8.073908 46 H 4.898412 7.389864 10.112791 3.887146 5.905112 47 H 6.780572 10.856206 14.518262 8.493160 9.726474 48 H 7.108557 9.847664 12.368341 6.152006 8.038155 6 7 8 9 10 6 N 0.000000 7 N 5.130917 0.000000 8 N 6.981092 2.254844 0.000000 9 N 7.612077 10.700704 12.774572 0.000000 10 C 3.204198 2.981787 4.422243 10.335350 0.000000 11 C 2.491431 4.471750 5.863121 10.045409 1.558259 12 C 3.551977 2.430091 3.603354 10.355999 1.548984 13 C 4.652734 3.363730 4.199819 11.781070 1.535901 14 C 3.033617 5.407536 6.923701 10.124585 2.553625 15 C 1.297388 4.929030 6.487030 8.869276 2.546873 16 C 5.509387 4.207548 4.386834 12.886290 2.574045 17 C 5.476736 3.646346 4.504785 12.168607 2.548334 18 C 1.379290 6.026358 7.803512 6.865119 4.411489 19 C 6.842355 5.102177 4.856436 14.184731 3.864045 20 C 6.816099 4.637072 4.961986 13.524789 3.842532 21 C 6.050267 2.199871 1.323616 12.306868 3.532084 22 C 2.314086 6.500028 7.984678 7.767279 4.791104 23 C 7.381028 5.256021 5.106224 14.450369 4.328254 24 C 2.458000 6.738987 8.672154 5.389648 5.516637 25 C 6.441401 1.321885 1.355365 11.807430 4.084364 26 C 3.736726 7.969443 9.818527 4.832127 6.818309 27 C 2.839862 6.469541 8.576300 4.832300 5.549328 28 C 4.874221 8.817465 10.746716 3.509723 7.911912 29 C 4.222767 7.483274 9.620407 3.509575 6.843375 30 C 5.069375 8.601650 10.657331 2.595217 7.923728 31 C 6.470482 9.733228 11.804928 1.159986 9.245310 32 H 3.327919 4.961973 5.977605 10.939563 2.140804 33 H 2.964598 2.719214 4.199934 9.371180 2.164565 34 H 3.991290 3.305080 3.917628 10.999904 2.197809 35 H 2.807959 5.334138 7.107340 9.343866 2.829313 36 H 4.068069 5.513963 6.827935 11.088559 2.771514 37 H 3.272892 6.411988 7.881714 10.188875 3.500246 38 H 3.769465 1.993163 4.081049 9.653421 1.935139 39 H 5.248444 3.541587 4.821289 11.465177 2.713510 40 H 7.577496 5.924973 5.384858 15.027510 4.725505 41 H 7.555778 5.220403 5.562836 13.930912 4.711265 42 H 6.376410 3.227692 2.152778 12.903763 3.922643 43 H 3.356728 7.347748 8.732151 7.733043 5.807112 44 H 7.162501 2.101140 2.150319 12.005875 4.923558 45 H 4.092683 8.421997 10.123791 5.634008 7.124799 46 H 2.469837 5.661031 7.833297 5.649783 4.748291 47 H 5.837191 9.795601 11.665130 3.492698 8.899141 48 H 4.854635 7.572514 9.764019 3.492022 7.157206 11 12 13 14 15 11 C 0.000000 12 C 2.549870 0.000000 13 C 2.526567 2.527955 0.000000 14 C 1.532080 3.910671 3.075799 0.000000 15 C 1.507512 2.900194 3.870642 2.495190 0.000000 16 C 3.166433 3.088134 1.393814 3.838059 4.491254 17 C 3.567082 3.638154 1.394838 3.628821 4.912726 18 C 3.672813 4.411620 5.890254 4.292897 2.217698 19 C 4.447345 4.387585 2.448939 4.861324 5.831094 20 C 4.744557 4.797629 2.438466 4.690053 6.168541 21 C 4.828354 2.528418 3.452714 6.030756 5.413562 22 C 3.915353 4.549754 6.181182 4.770722 2.436239 23 C 5.075211 5.072968 2.792451 5.194173 6.528944 24 C 4.940831 5.524336 7.021531 5.351509 3.585824 25 C 5.611697 3.475017 4.082022 6.530144 6.171057 26 C 6.160910 6.700243 8.326241 6.590736 4.723153 27 C 5.224388 5.716115 7.010636 5.436094 4.125458 28 C 7.354434 7.815025 9.424246 7.675126 5.972903 29 C 6.585856 6.986265 8.279123 6.704148 5.510305 30 C 7.537936 7.940477 9.404690 7.725320 6.302704 31 C 8.918532 9.264494 10.706521 9.038898 7.719780 32 H 1.093417 2.820839 2.634712 2.149312 2.110341 33 H 2.842151 1.091639 3.462151 4.183603 2.624101 34 H 2.746428 1.089031 2.863071 4.224731 3.071822 35 H 2.167494 4.190755 3.541342 1.090542 2.755862 36 H 2.171064 4.245760 2.705162 1.092581 3.447417 37 H 2.163685 4.705873 4.018638 1.092492 2.725838 38 H 3.224170 2.423733 2.714916 3.780351 3.753955 39 H 3.754942 3.880048 2.130461 3.634377 4.939391 40 H 5.160057 5.067717 3.424235 5.641728 6.473477 41 H 5.625690 5.705585 3.422420 5.392889 7.024375 42 H 4.986142 2.864285 3.747693 6.269423 5.568795 43 H 4.950087 5.420144 7.180491 5.813956 3.495804 44 H 6.466983 4.458128 4.880645 7.253636 7.020422 45 H 6.340659 6.914918 8.606615 6.867398 4.847527 46 H 4.580270 5.073213 6.150581 4.717387 3.724727 47 H 8.290214 8.738800 10.415042 8.632746 6.866747 48 H 7.052219 7.388432 8.515536 7.055910 6.143012 16 17 18 19 20 16 C 0.000000 17 C 2.369988 0.000000 18 C 6.629990 6.797304 0.000000 19 C 1.383923 2.783060 7.991826 0.000000 20 C 2.756146 1.390713 8.136035 2.424590 0.000000 21 C 3.508946 4.141803 6.840072 4.227705 4.774272 22 C 6.654026 7.280320 1.367551 8.009491 8.550316 23 C 2.364873 2.384092 8.635236 1.385902 1.384975 24 C 7.900369 7.770743 1.475693 9.253984 9.143476 25 C 4.684531 4.170824 7.311620 5.296102 4.833853 26 C 9.123057 9.134910 2.510222 10.488637 10.502227 27 C 8.075007 7.530942 2.483862 9.381325 8.908771 28 C 10.312682 10.123815 3.780701 11.670912 11.503993 29 C 9.393872 8.696504 3.763618 10.682016 10.062741 30 C 10.435452 9.929525 4.269939 11.760257 11.306696 31 C 11.783344 11.148946 5.705148 13.093130 12.515670 32 H 2.750784 3.850769 4.310121 3.980823 4.820773 33 H 4.137912 4.471997 3.619736 5.461006 5.723920 34 H 2.923431 4.159841 4.698403 4.202350 5.157291 35 H 4.564093 3.834190 4.110266 5.586224 4.990503 36 H 3.376231 3.007533 5.356307 4.163358 3.856390 37 H 4.557860 4.632554 4.320355 5.526595 5.586540 38 H 3.998598 2.874177 4.912293 5.047032 4.188680 39 H 3.350771 1.082968 6.588538 3.865992 2.145332 40 H 2.151578 3.865426 8.646519 1.082422 3.409938 41 H 3.839168 2.163258 8.902759 3.399804 1.083094 42 H 3.407903 4.626991 7.092198 4.053146 5.139224 43 H 7.570929 8.317170 2.212542 8.916062 9.574263 44 H 5.569673 4.710708 8.037303 6.065018 5.265142 45 H 9.260356 9.535935 2.740799 10.626725 10.876218 46 H 7.299154 6.560691 2.673010 8.563055 7.929932 47 H 11.251452 11.158571 4.654998 12.617442 12.536556 48 H 9.719959 8.767525 4.630670 10.954128 10.101344 21 22 23 24 25 21 C 0.000000 22 C 6.887589 0.000000 23 C 4.788401 8.843232 0.000000 24 C 7.845451 2.538172 9.783762 0.000000 25 C 2.091194 7.714578 5.337139 8.017004 0.000000 26 C 8.966374 3.031456 11.090647 1.400531 9.214883 27 C 7.921143 3.764314 9.722780 1.400172 7.731871 28 C 9.998477 4.411943 12.189402 2.421826 10.035416 29 C 9.069331 4.947423 10.953254 2.422048 8.687525 30 C 10.045919 5.208781 12.128587 2.794431 9.797251 31 C 11.278734 6.620119 13.400395 4.229663 10.878662 32 H 4.831663 4.221070 4.845778 5.693829 5.970288 33 H 3.240195 3.840208 6.110196 4.618503 3.884382 34 H 2.645091 4.517462 5.146027 5.957785 4.136486 35 H 6.340758 4.881368 5.735463 4.917857 6.511485 36 H 6.017604 5.791832 4.338451 6.412443 6.495186 37 H 6.908967 4.656994 5.956659 5.390777 7.550951 38 H 3.703335 5.654440 5.089231 5.588551 3.183752 39 H 4.591471 7.261873 3.369140 7.391298 4.180867 40 H 4.718844 8.514240 2.161380 9.973200 6.027103 41 H 5.578445 9.420382 2.144252 9.813098 5.307234 42 H 1.080330 6.936150 4.867803 8.216741 3.150550 43 H 7.626625 1.079873 9.813089 2.943437 8.518993 44 H 3.135439 8.551427 5.901562 8.606780 1.080412 45 H 9.177604 2.743790 11.344187 2.162270 9.650786 46 H 7.236465 4.026567 8.809009 2.146464 6.929243 47 H 10.895753 5.074786 13.184640 3.404426 10.994762 48 H 9.340835 5.885851 11.094881 3.404940 8.722157 26 27 28 29 30 26 C 0.000000 27 C 2.413392 0.000000 28 C 1.385547 2.788265 0.000000 29 C 2.788558 1.385991 2.426000 0.000000 30 C 2.408180 2.407948 1.399840 1.399291 0.000000 31 C 3.720110 3.720435 2.454041 2.454191 1.435232 32 H 6.804687 6.148065 8.074295 7.526600 8.390790 33 H 5.754121 4.835720 6.830211 6.073840 6.968131 34 H 7.020448 6.367761 8.228885 7.677760 8.519269 35 H 6.215430 4.755737 7.165499 5.936530 7.046650 36 H 7.672098 6.417767 8.740122 7.656442 8.734520 37 H 6.494848 5.645249 7.607563 6.892052 7.782007 38 H 6.945459 5.181780 7.787791 6.257919 7.490223 39 H 8.784111 6.973263 9.665200 8.046115 9.338368 40 H 11.149725 10.208255 12.380779 11.536235 12.558963 41 H 11.194891 9.450660 12.123854 10.526017 11.820906 42 H 9.269709 8.457875 10.384033 9.663786 10.563843 43 H 2.929109 4.301254 4.258405 5.302191 5.284607 44 H 9.808196 8.171401 10.521386 9.008077 10.156647 45 H 1.084246 3.401937 2.131584 3.872644 3.384980 46 H 3.392070 1.083473 3.871685 2.146081 3.393369 47 H 2.146743 3.872200 1.083951 3.407981 2.157533 48 H 3.872589 2.147718 3.407921 1.084038 2.156737 31 32 33 34 35 31 C 0.000000 32 H 9.797388 0.000000 33 H 8.282933 3.311782 0.000000 34 H 9.883991 2.594048 1.778257 0.000000 35 H 8.295499 3.058419 4.282818 4.730755 0.000000 36 H 10.021769 2.492194 4.743841 4.530984 1.775882 37 H 9.100321 2.474651 4.897472 4.856879 1.774389 38 H 8.657489 4.034939 2.571294 3.478823 3.480369 39 H 10.488762 4.306975 4.508334 4.617144 3.520366 40 H 13.918585 4.510665 6.141071 4.677668 6.461623 41 H 12.966296 5.796818 6.571028 6.157057 5.546594 42 H 11.844932 4.754782 3.633936 2.541344 6.739325 43 H 6.624757 5.156194 4.670470 5.291335 5.939553 44 H 11.142934 6.907495 4.774400 5.188135 7.118439 45 H 4.583567 6.830245 6.005000 7.070150 6.651302 46 H 4.597444 5.587662 4.296101 5.836497 3.948599 47 H 2.675888 8.948566 7.742449 9.084919 8.167472 48 H 2.675776 8.058051 6.527708 8.183294 6.178426 36 37 38 39 40 36 H 0.000000 37 H 1.772391 0.000000 38 H 3.980844 4.815090 0.000000 39 H 3.153610 4.692204 2.395426 0.000000 40 H 4.970953 6.180024 6.024367 4.948335 0.000000 41 H 4.521407 6.287992 4.735652 2.493825 4.298050 42 H 6.242637 7.040936 4.520577 5.248577 4.312501 43 H 6.830332 5.623641 6.642811 8.319574 9.353441 44 H 7.183285 8.307187 3.707848 4.556115 6.826939 45 H 7.955247 6.662575 7.495655 9.295930 11.199898 46 H 5.622517 5.085492 4.227377 5.946779 9.442382 47 H 9.709733 8.496108 8.832686 10.725888 13.289960 48 H 7.924097 7.336066 6.315762 8.011507 11.865736 41 42 43 44 45 41 H 0.000000 42 H 6.034190 0.000000 43 H 10.463337 7.607361 0.000000 44 H 5.538875 4.166447 9.358790 0.000000 45 H 11.638683 9.359124 2.292505 10.325752 0.000000 46 H 8.427563 7.841747 4.768301 7.338946 4.294837 47 H 13.176863 11.234868 4.714447 11.490809 2.454550 48 H 10.461571 10.028436 6.318519 8.920014 4.956646 46 47 48 46 H 0.000000 47 H 4.955625 0.000000 48 H 2.478121 4.303008 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2835472 0.0626957 0.0596633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0270505394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9849262965 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.000142 -0.000083 0.001125 Rot= 1.000000 0.000033 -0.000028 -0.000001 Ang= 0.00 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 560. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1627 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2418. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1627 980. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600384 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 -0.000004502 -0.000021749 -0.000005275 2 9 -0.000029308 -0.000011893 0.000024510 3 9 0.000049344 0.000009267 0.000015683 4 8 0.000020792 0.000003134 0.000032781 5 7 -0.000020185 -0.000048601 -0.000061475 6 7 -0.000031373 0.000009912 0.000015162 7 7 0.000004289 -0.000007187 -0.000030797 8 7 0.000054901 -0.000037011 0.000034165 9 7 0.000019579 -0.000000734 0.000019067 10 6 -0.000005874 0.000066125 -0.000018024 11 6 0.000015614 -0.000063744 0.000033569 12 6 0.000043631 0.000065471 0.000046323 13 6 -0.000002930 -0.000013866 -0.000056575 14 6 -0.000004954 -0.000029316 -0.000039535 15 6 -0.000015831 -0.000012112 0.000003593 16 6 -0.000073344 -0.000015088 -0.000000057 17 6 -0.000027424 0.000006554 -0.000017552 18 6 -0.000005302 -0.000046624 0.000005585 19 6 0.000071241 0.000003488 0.000060165 20 6 0.000016584 0.000000952 0.000008767 21 6 -0.000046478 0.000020138 0.000064313 22 6 0.000015238 0.000036640 0.000009030 23 6 -0.000071411 0.000000963 -0.000055687 24 6 0.000041061 -0.000013371 0.000042279 25 6 0.000001492 0.000017719 0.000000660 26 6 0.000045210 -0.000013887 0.000022433 27 6 0.000022984 0.000068982 -0.000115463 28 6 -0.000023777 -0.000030227 0.000063447 29 6 -0.000042185 -0.000005269 -0.000008935 30 6 0.000018371 0.000008592 -0.000015831 31 6 -0.000066982 0.000003498 -0.000030794 32 1 0.000032330 0.000023885 -0.000014856 33 1 0.000001610 0.000004137 0.000016626 34 1 -0.000000179 0.000010175 -0.000030648 35 1 -0.000000781 -0.000002216 0.000000524 36 1 0.000006917 0.000004727 -0.000000219 37 1 -0.000012827 0.000010019 -0.000001918 38 1 -0.000028576 0.000000920 0.000000429 39 1 0.000016628 0.000012547 0.000009835 40 1 -0.000014132 -0.000004365 0.000003112 41 1 -0.000010434 0.000003719 -0.000010265 42 1 -0.000004064 -0.000009718 -0.000002310 43 1 0.000022765 0.000002230 -0.000007513 44 1 0.000006035 -0.000006586 -0.000000513 45 1 -0.000004522 -0.000006362 -0.000003503 46 1 0.000023705 0.000001512 0.000004387 47 1 0.000003676 -0.000006715 0.000009004 48 1 -0.000006625 0.000011333 -0.000017704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115463 RMS 0.000029711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106289 RMS 0.000021769 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= -2.81D-06 DEPred=-2.99D-06 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 4.2426D-01 6.4039D-02 Trust test= 9.38D-01 RLast= 2.13D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00337 0.00488 0.00680 0.00720 0.00743 Eigenvalues --- 0.00869 0.01085 0.01248 0.01466 0.01611 Eigenvalues --- 0.01655 0.01714 0.01777 0.01801 0.01869 Eigenvalues --- 0.02001 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 0.02572 0.02752 0.03824 0.04884 Eigenvalues --- 0.05022 0.05407 0.05512 0.05611 0.05683 Eigenvalues --- 0.05873 0.06746 0.07402 0.09235 0.12692 Eigenvalues --- 0.14591 0.15838 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16031 0.16062 0.16169 0.16910 Eigenvalues --- 0.17440 0.18928 0.20019 0.21885 0.22282 Eigenvalues --- 0.22459 0.22503 0.23156 0.23550 0.23988 Eigenvalues --- 0.24061 0.24233 0.24699 0.24904 0.24982 Eigenvalues --- 0.24999 0.25000 0.25184 0.25235 0.25927 Eigenvalues --- 0.26704 0.27484 0.28597 0.29082 0.29482 Eigenvalues --- 0.29705 0.31582 0.32732 0.33637 0.34493 Eigenvalues --- 0.34525 0.34549 0.34623 0.34841 0.35124 Eigenvalues --- 0.35259 0.35394 0.35481 0.35492 0.35550 Eigenvalues --- 0.35627 0.35692 0.35722 0.35939 0.36036 Eigenvalues --- 0.36239 0.38757 0.40150 0.41947 0.42530 Eigenvalues --- 0.43041 0.43232 0.44784 0.45726 0.46259 Eigenvalues --- 0.46631 0.46831 0.47351 0.47629 0.47692 Eigenvalues --- 0.47880 0.48178 0.48370 0.49516 0.51983 Eigenvalues --- 0.52874 0.53236 0.54837 0.56480 0.60304 Eigenvalues --- 0.62160 0.65306 1.28065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.02945296D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24223 -0.03221 -0.10462 -0.08085 -0.00016 RFO-DIIS coefs: 0.00045 -0.02485 Iteration 1 RMS(Cart)= 0.00182615 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00001 -0.00022 0.00019 -0.00003 3.29761 R2 3.24184 0.00003 -0.00003 0.00018 0.00015 3.24199 R3 2.55538 0.00002 -0.00011 0.00014 0.00003 2.55542 R4 2.53442 -0.00005 0.00013 -0.00024 -0.00011 2.53431 R5 2.65836 -0.00003 0.00016 -0.00021 -0.00004 2.65831 R6 1.83765 0.00001 0.00003 -0.00001 0.00003 1.83768 R7 2.55772 0.00001 0.00008 0.00001 0.00009 2.55781 R8 2.73943 -0.00005 0.00012 -0.00024 -0.00012 2.73931 R9 2.53315 0.00002 -0.00013 0.00015 0.00002 2.53316 R10 2.45171 0.00000 0.00009 -0.00011 -0.00002 2.45169 R11 2.60648 0.00002 -0.00005 0.00002 -0.00002 2.60646 R12 2.49800 -0.00001 -0.00001 -0.00001 -0.00002 2.49798 R13 2.50127 -0.00004 0.00012 -0.00020 -0.00007 2.50120 R14 2.56127 0.00002 -0.00004 0.00001 -0.00003 2.56124 R15 2.19205 0.00001 -0.00001 -0.00001 -0.00002 2.19203 R16 2.94468 0.00008 -0.00008 0.00035 0.00027 2.94496 R17 2.92716 0.00001 -0.00001 0.00001 0.00001 2.92716 R18 2.90243 0.00008 -0.00015 0.00038 0.00024 2.90267 R19 2.89521 0.00004 -0.00002 0.00018 0.00016 2.89537 R20 2.84878 0.00002 0.00007 -0.00000 0.00006 2.84885 R21 2.06626 -0.00004 0.00004 -0.00010 -0.00006 2.06620 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 2.63393 0.00008 0.00001 0.00017 0.00018 2.63411 R25 2.63586 0.00002 -0.00009 0.00007 -0.00002 2.63584 R26 2.06082 -0.00000 -0.00003 -0.00000 -0.00003 2.06080 R27 2.06468 -0.00001 0.00003 -0.00005 -0.00002 2.06466 R28 2.06451 -0.00001 0.00001 -0.00004 -0.00003 2.06448 R29 2.61523 -0.00004 0.00003 -0.00011 -0.00009 2.61515 R30 2.62807 -0.00000 0.00006 -0.00005 0.00002 2.62808 R31 2.04651 0.00001 0.00000 0.00001 0.00002 2.04653 R32 2.58430 -0.00001 0.00002 -0.00004 -0.00002 2.58427 R33 2.78866 0.00004 -0.00002 0.00012 0.00010 2.78876 R34 2.61898 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 0.00002 -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 2.04155 R39 2.04066 0.00001 -0.00001 0.00003 0.00002 2.04069 R40 2.64662 0.00002 -0.00001 0.00000 -0.00001 2.64661 R41 2.64594 0.00011 -0.00007 0.00026 0.00020 2.64614 R42 2.04168 -0.00000 0.00002 -0.00001 0.00001 2.04170 R43 2.61830 -0.00005 0.00001 -0.00012 -0.00011 2.61819 R44 2.04893 0.00000 0.00002 0.00002 0.00004 2.04897 R45 2.61914 -0.00006 0.00005 -0.00014 -0.00010 2.61905 R46 2.04747 -0.00002 0.00002 -0.00007 -0.00005 2.04742 R47 2.64531 0.00007 -0.00003 0.00016 0.00013 2.64544 R48 2.04837 0.00001 -0.00000 0.00004 0.00004 2.04841 R49 2.64428 0.00002 -0.00003 0.00004 0.00001 2.64429 R50 2.04853 0.00002 -0.00001 0.00007 0.00006 2.04860 R51 2.71220 -0.00004 0.00004 -0.00008 -0.00004 2.71215 A1 1.56197 0.00001 0.00008 -0.00002 0.00006 1.56203 A2 1.87526 -0.00003 -0.00001 -0.00012 -0.00013 1.87513 A3 2.09730 -0.00001 0.00014 -0.00010 0.00004 2.09734 A4 1.91094 0.00003 -0.00004 0.00014 0.00010 1.91105 A5 2.26771 -0.00002 -0.00006 0.00001 -0.00005 2.26765 A6 1.95231 0.00002 -0.00002 0.00015 0.00012 1.95243 A7 1.79220 -0.00002 0.00017 -0.00013 0.00004 1.79224 A8 1.79112 0.00004 0.00018 0.00015 0.00033 1.79144 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 1.92931 -0.00002 0.00003 -0.00017 -0.00015 1.92916 A12 1.92499 0.00001 0.00015 0.00002 0.00018 1.92517 A13 1.91082 -0.00000 -0.00013 0.00030 0.00017 1.91098 A14 1.92094 0.00003 -0.00019 0.00036 0.00017 1.92111 A15 1.94505 -0.00001 -0.00004 -0.00000 -0.00004 1.94501 A16 1.96070 0.00001 0.00023 -0.00020 0.00002 1.96073 A17 1.85617 0.00000 0.00003 -0.00000 0.00003 1.85620 A18 1.92591 0.00000 0.00007 -0.00002 0.00005 1.92596 A19 1.89797 0.00000 -0.00020 0.00027 0.00007 1.89804 A20 1.87434 -0.00000 -0.00011 -0.00002 -0.00013 1.87421 A21 1.93216 -0.00004 0.00007 -0.00027 -0.00019 1.93197 A22 1.89657 0.00001 0.00004 0.00008 0.00013 1.89669 A23 1.87818 0.00001 -0.00015 0.00005 -0.00010 1.87808 A24 1.90031 0.00001 0.00006 -0.00001 0.00005 1.90036 A25 1.94876 0.00002 -0.00004 0.00008 0.00005 1.94881 A26 1.90706 -0.00001 0.00001 0.00006 0.00007 1.90713 A27 2.14456 0.00008 -0.00026 0.00042 0.00016 2.14472 A28 2.10714 -0.00006 0.00017 -0.00031 -0.00015 2.10699 A29 2.03147 -0.00001 0.00010 -0.00011 -0.00001 2.03146 A30 1.92579 0.00001 0.00003 -0.00010 -0.00007 1.92571 A31 1.92862 -0.00000 -0.00003 0.00004 0.00002 1.92863 A32 1.91852 -0.00001 0.00002 -0.00002 -0.00000 1.91852 A33 1.90015 -0.00000 -0.00002 0.00006 0.00003 1.90019 A34 1.89791 0.00000 -0.00001 0.00004 0.00004 1.89795 A35 1.89218 0.00000 0.00000 -0.00001 -0.00001 1.89217 A36 1.98579 -0.00002 -0.00001 -0.00009 -0.00010 1.98569 A37 2.11326 0.00004 -0.00002 0.00020 0.00018 2.11343 A38 2.18409 -0.00002 0.00003 -0.00011 -0.00008 2.18401 A39 2.08211 0.00005 -0.00006 0.00024 0.00017 2.08228 A40 2.04246 -0.00004 0.00014 -0.00026 -0.00012 2.04234 A41 2.15861 -0.00001 -0.00008 0.00002 -0.00006 2.15855 A42 2.13252 0.00001 -0.00004 0.00008 0.00004 2.13256 A43 2.06029 -0.00003 0.00012 -0.00027 -0.00015 2.06014 A44 2.09035 0.00001 -0.00008 0.00019 0.00011 2.09047 A45 2.00363 -0.00000 0.00003 -0.00004 -0.00001 2.00363 A46 2.07360 0.00005 0.00002 0.00016 0.00018 2.07378 A47 2.20588 -0.00005 -0.00005 -0.00013 -0.00018 2.20571 A48 2.04648 0.00001 -0.00002 0.00007 0.00006 2.04653 A49 2.11160 0.00000 -0.00002 0.00007 0.00005 2.11165 A50 2.12510 -0.00001 0.00004 -0.00014 -0.00011 2.12500 A51 2.06631 -0.00000 -0.00004 0.00003 -0.00001 2.06630 A52 2.11997 0.00001 -0.00004 0.00009 0.00006 2.12003 A53 2.09690 -0.00000 0.00008 -0.00012 -0.00005 2.09686 A54 1.92769 -0.00004 -0.00008 -0.00018 -0.00026 1.92743 A55 2.14141 0.00002 0.00013 0.00006 0.00019 2.14160 A56 2.21406 0.00002 -0.00005 0.00012 0.00007 2.21413 A57 1.92105 -0.00001 -0.00008 -0.00000 -0.00008 1.92097 A58 2.11044 0.00002 0.00001 0.00022 0.00023 2.11067 A59 2.25160 -0.00002 0.00007 -0.00021 -0.00014 2.25145 A60 2.06827 -0.00000 -0.00006 0.00003 -0.00003 2.06824 A61 2.08393 0.00000 -0.00002 0.00006 0.00005 2.08398 A62 2.13098 0.00000 0.00008 -0.00009 -0.00001 2.13097 A63 2.12123 -0.00006 0.00001 -0.00023 -0.00022 2.12101 A64 2.08470 0.00004 0.00002 0.00009 0.00011 2.08480 A65 2.07726 0.00002 -0.00003 0.00014 0.00011 2.07737 A66 2.00269 -0.00001 -0.00022 0.00001 -0.00021 2.00247 A67 2.12373 -0.00001 0.00011 -0.00007 0.00004 2.12377 A68 2.15675 0.00001 0.00011 0.00007 0.00018 2.15693 A69 2.10739 -0.00002 0.00001 -0.00008 -0.00007 2.10732 A70 2.10195 0.00000 -0.00001 -0.00003 -0.00004 2.10190 A71 2.07378 0.00001 -0.00000 0.00012 0.00011 2.07389 A72 2.10761 -0.00001 0.00001 -0.00009 -0.00008 2.10753 A73 2.07768 0.00001 0.00003 -0.00001 0.00002 2.07770 A74 2.09790 -0.00000 -0.00004 0.00010 0.00006 2.09795 A75 2.08860 -0.00001 0.00003 -0.00003 -0.00000 2.08860 A76 2.09900 -0.00000 -0.00002 0.00002 0.00000 2.09900 A77 2.09557 0.00001 -0.00001 0.00001 0.00000 2.09557 A78 2.08840 -0.00002 0.00002 -0.00004 -0.00002 2.08838 A79 2.09983 0.00000 -0.00002 0.00003 0.00001 2.09983 A80 2.09496 0.00002 0.00001 0.00001 0.00001 2.09497 A81 2.09709 0.00004 -0.00004 0.00011 0.00006 2.09715 A82 2.09261 -0.00001 0.00003 -0.00003 0.00000 2.09261 A83 2.09349 -0.00003 0.00001 -0.00007 -0.00006 2.09342 A84 3.14224 -0.00006 0.00026 -0.00365 -0.00339 3.13884 A85 3.14114 -0.00001 0.00003 -0.00034 -0.00031 3.14083 D1 0.00683 0.00000 -0.00003 0.00024 0.00021 0.00704 D2 3.13902 0.00000 -0.00014 0.00023 0.00009 3.13912 D3 -0.00506 -0.00001 0.00020 -0.00055 -0.00035 -0.00542 D4 3.12309 -0.00000 -0.00006 -0.00010 -0.00015 3.12294 D5 -2.84085 -0.00002 -0.00126 -0.00005 -0.00131 -2.84215 D6 -0.75504 -0.00002 -0.00099 -0.00031 -0.00130 -0.75635 D7 1.35806 -0.00001 -0.00118 -0.00023 -0.00141 1.35664 D8 3.03507 0.00002 0.00004 0.00113 0.00117 3.03624 D9 0.01006 0.00001 -0.00028 0.00075 0.00047 0.01053 D10 -1.02979 0.00000 0.00067 0.00067 0.00135 -1.02844 D11 1.05632 0.00000 0.00081 0.00055 0.00136 1.05769 D12 3.11940 0.00001 0.00077 0.00070 0.00147 3.12087 D13 1.96832 0.00002 0.00107 0.00114 0.00221 1.97053 D14 -2.22876 0.00002 0.00121 0.00102 0.00223 -2.22653 D15 -0.16567 0.00002 0.00116 0.00117 0.00233 -0.16334 D16 -0.01623 -0.00001 0.00031 -0.00090 -0.00058 -0.01682 D17 3.13229 -0.00000 0.00016 -0.00032 -0.00015 3.13214 D18 -3.02631 -0.00002 -0.00006 -0.00131 -0.00137 -3.02768 D19 0.12222 -0.00001 -0.00021 -0.00073 -0.00095 0.12128 D20 -0.00651 0.00000 -0.00015 0.00015 -0.00000 -0.00651 D21 -3.13826 0.00001 -0.00004 0.00016 0.00012 -3.13814 D22 0.00250 -0.00001 0.00032 -0.00060 -0.00028 0.00221 D23 -3.12694 -0.00000 0.00011 -0.00003 0.00008 -3.12685 D24 -0.00091 -0.00000 0.00016 -0.00039 -0.00022 -0.00113 D25 3.13519 0.00000 0.00007 -0.00007 0.00000 3.13519 D26 0.01450 0.00001 -0.00019 0.00061 0.00041 0.01491 D27 -3.13439 0.00000 -0.00004 -0.00000 -0.00004 -3.13443 D28 -0.00841 -0.00001 0.00002 -0.00013 -0.00011 -0.00852 D29 3.13879 -0.00001 0.00011 -0.00045 -0.00034 3.13845 D30 -0.92040 -0.00001 -0.00085 -0.00001 -0.00087 -0.92126 D31 1.25117 -0.00001 -0.00062 -0.00019 -0.00082 1.25036 D32 -2.98622 -0.00001 -0.00061 -0.00033 -0.00094 -2.98715 D33 -2.99132 0.00001 -0.00105 0.00052 -0.00053 -2.99185 D34 -0.81975 0.00001 -0.00082 0.00034 -0.00048 -0.82023 D35 1.22605 0.00001 -0.00080 0.00020 -0.00060 1.22545 D36 1.17567 -0.00003 -0.00083 -0.00013 -0.00096 1.17471 D37 -2.93595 -0.00003 -0.00060 -0.00031 -0.00091 -2.93686 D38 -0.89015 -0.00003 -0.00058 -0.00045 -0.00103 -0.89119 D39 1.22983 -0.00000 0.00002 0.00021 0.00023 1.23006 D40 -0.85403 -0.00000 -0.00011 0.00028 0.00017 -0.85386 D41 -2.96116 -0.00001 -0.00014 0.00016 0.00001 -2.96115 D42 -2.99853 -0.00000 0.00027 -0.00017 0.00010 -2.99844 D43 1.20079 -0.00000 0.00013 -0.00010 0.00003 1.20082 D44 -0.90634 -0.00001 0.00010 -0.00022 -0.00012 -0.90646 D45 -0.88838 0.00002 0.00008 0.00045 0.00053 -0.88784 D46 -2.97223 0.00002 -0.00005 0.00052 0.00047 -2.97177 D47 1.20382 0.00001 -0.00008 0.00039 0.00031 1.20413 D48 -3.07203 0.00001 -0.00080 0.00048 -0.00032 -3.07235 D49 0.06325 0.00000 -0.00069 -0.00004 -0.00073 0.06252 D50 1.14829 0.00001 -0.00087 0.00057 -0.00031 1.14799 D51 -1.99961 0.00000 -0.00077 0.00005 -0.00072 -2.00032 D52 -0.97035 -0.00002 -0.00086 0.00012 -0.00074 -0.97110 D53 2.16494 -0.00002 -0.00075 -0.00040 -0.00116 2.16378 D54 1.11764 0.00001 0.00019 0.00055 0.00074 1.11838 D55 -0.98472 0.00000 0.00022 0.00052 0.00074 -0.98398 D56 -3.07247 0.00001 0.00022 0.00052 0.00074 -3.07173 D57 -1.07336 0.00000 -0.00012 0.00083 0.00071 -1.07265 D58 3.10747 -0.00000 -0.00010 0.00080 0.00070 3.10817 D59 1.01971 0.00000 -0.00010 0.00081 0.00070 1.02042 D60 -3.12497 0.00000 0.00009 0.00071 0.00079 -3.12418 D61 1.05586 0.00000 0.00011 0.00068 0.00079 1.05665 D62 -1.03190 0.00000 0.00011 0.00068 0.00079 -1.03111 D63 1.92791 0.00001 0.00010 0.00084 0.00094 1.92884 D64 -1.22420 0.00001 -0.00002 0.00083 0.00081 -1.22340 D65 -2.17317 0.00000 0.00026 0.00067 0.00094 -2.17223 D66 0.95791 0.00000 0.00015 0.00066 0.00081 0.95872 D67 -0.10703 0.00001 -0.00000 0.00097 0.00097 -0.10607 D68 3.02404 0.00001 -0.00012 0.00096 0.00084 3.02488 D69 -0.00435 -0.00000 -0.00023 -0.00000 -0.00023 -0.00458 D70 3.13100 -0.00000 -0.00004 -0.00025 -0.00029 3.13071 D71 -3.13989 0.00000 -0.00033 0.00050 0.00017 -3.13973 D72 -0.00454 0.00000 -0.00014 0.00025 0.00011 -0.00443 D73 -3.13282 0.00000 0.00004 0.00012 0.00016 -3.13266 D74 0.01625 -0.00000 0.00006 0.00009 0.00015 0.01640 D75 0.00286 -0.00000 0.00014 -0.00036 -0.00022 0.00264 D76 -3.13126 -0.00001 0.00016 -0.00040 -0.00024 -3.13149 D77 3.13832 -0.00000 0.00023 -0.00026 -0.00003 3.13829 D78 -0.00172 -0.00000 0.00017 -0.00020 -0.00004 -0.00175 D79 0.00284 0.00000 0.00005 -0.00002 0.00003 0.00287 D80 -3.13720 0.00000 -0.00002 0.00003 0.00002 -3.13718 D81 0.00034 0.00000 -0.00004 0.00024 0.00020 0.00054 D82 -3.14083 0.00000 -0.00006 0.00008 0.00002 -3.14081 D83 3.13433 0.00001 -0.00006 0.00027 0.00021 3.13454 D84 -0.00684 0.00000 -0.00008 0.00012 0.00004 -0.00680 D85 0.00266 0.00001 -0.00033 0.00077 0.00044 0.00309 D86 -3.12410 0.00000 -0.00005 0.00026 0.00021 -3.12389 D87 3.13102 0.00000 -0.00011 0.00015 0.00004 3.13105 D88 0.00426 -0.00000 0.00018 -0.00036 -0.00019 0.00407 D89 -2.93511 0.00001 0.00072 0.00069 0.00141 -2.93371 D90 0.20794 0.00001 0.00078 0.00099 0.00177 0.20972 D91 0.22019 0.00002 0.00049 0.00133 0.00182 0.22201 D92 -2.91994 0.00002 0.00055 0.00163 0.00219 -2.91775 D93 -3.14126 0.00000 0.00006 0.00004 0.00010 -3.14116 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 -0.00227 0.00000 -0.00005 0.00001 -0.00004 -0.00231 D100 3.13896 0.00000 -0.00004 0.00017 0.00012 3.13909 D101 -3.13117 0.00000 0.00006 0.00033 0.00038 -3.13079 D102 0.02319 0.00000 0.00007 0.00033 0.00039 0.02358 D103 0.00896 0.00000 -0.00001 0.00003 0.00002 0.00898 D104 -3.11987 0.00000 0.00000 0.00003 0.00003 -3.11984 D105 3.13325 -0.00000 -0.00006 -0.00031 -0.00037 3.13288 D106 -0.00583 -0.00000 -0.00004 -0.00029 -0.00033 -0.00616 D107 -0.00692 -0.00000 0.00001 -0.00002 -0.00001 -0.00693 D108 3.13720 0.00000 0.00002 0.00000 0.00002 3.13722 D109 -0.00502 -0.00000 0.00000 0.00002 0.00002 -0.00500 D110 -3.14013 -0.00000 -0.00001 -0.00003 -0.00004 -3.14017 D111 3.12401 0.00000 -0.00001 0.00002 0.00001 3.12401 D112 -0.01110 -0.00000 -0.00002 -0.00003 -0.00005 -0.01115 D113 0.00098 -0.00000 -0.00000 -0.00003 -0.00003 0.00095 D114 -3.13871 0.00000 0.00002 0.00010 0.00012 -3.13860 D115 3.14002 -0.00000 -0.00002 -0.00005 -0.00007 3.13995 D116 0.00033 0.00000 0.00000 0.00008 0.00008 0.00041 D117 -0.00105 -0.00000 0.00000 -0.00007 -0.00007 -0.00112 D118 -3.13979 -0.00000 0.00000 -0.00019 -0.00019 -3.13998 D119 3.13407 -0.00000 0.00001 -0.00002 -0.00001 3.13406 D120 -0.00467 -0.00000 0.00001 -0.00014 -0.00013 -0.00479 D121 0.00306 0.00000 -0.00000 0.00008 0.00007 0.00314 D122 -3.14139 0.00000 -0.00000 0.00020 0.00020 -3.14119 D123 -3.14042 -0.00000 -0.00002 -0.00005 -0.00008 -3.14050 D124 -0.00169 0.00000 -0.00002 0.00007 0.00005 -0.00165 Item Value Threshold Converged? Maximum Force 0.000106 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.008923 0.000006 NO RMS Displacement 0.001826 0.000004 NO Predicted change in Energy=-5.074436D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763389 -1.701027 2.595912 2 9 0 -3.549974 -1.003880 1.765618 3 9 0 -6.991571 -0.955250 -1.400416 4 8 0 -0.814940 0.238599 -1.264090 5 7 0 -2.120111 2.018836 0.703256 6 7 0 1.556161 -1.052555 0.249752 7 7 0 -1.849272 2.726608 -0.418243 8 7 0 -3.661773 3.569560 0.624736 9 7 0 8.635265 0.986405 -1.670367 10 6 0 -1.514304 -0.221724 -0.133669 11 6 0 -0.878364 -1.580440 0.288344 12 6 0 -1.367822 0.817253 1.005820 13 6 0 -2.998771 -0.432337 -0.467402 14 6 0 -0.818210 -2.560092 -0.888171 15 6 0 0.489804 -1.408138 0.897539 16 6 0 -3.943099 -0.807688 0.486715 17 6 0 -3.470767 -0.244096 -1.766373 18 6 0 2.659415 -0.983993 1.074699 19 6 0 -5.286101 -0.989798 0.206900 20 6 0 -4.809821 -0.416123 -2.100213 21 6 0 -3.206693 2.527102 1.301522 22 6 0 2.417812 -1.299975 2.383113 23 6 0 -5.695188 -0.786092 -1.101540 24 6 0 3.954549 -0.574322 0.497961 25 6 0 -2.800781 3.644206 -0.419341 26 6 0 5.151789 -0.718696 1.210173 27 6 0 3.992081 -0.026068 -0.789975 28 6 0 6.357226 -0.316843 0.657894 29 6 0 5.192186 0.377288 -1.353786 30 6 0 6.380422 0.234290 -0.628749 31 6 0 7.626618 0.650382 -1.206409 32 1 0 -1.529624 -1.998421 1.060774 33 1 0 -0.313758 1.081651 1.109494 34 1 0 -1.735748 0.428307 1.954111 35 1 0 -0.159837 -2.175833 -1.668003 36 1 0 -1.814324 -2.712890 -1.310218 37 1 0 -0.435107 -3.525517 -0.549510 38 1 0 -1.012325 1.185642 -1.363187 39 1 0 -2.757898 0.038630 -2.531044 40 1 0 -5.983049 -1.278091 0.983314 41 1 0 -5.163636 -0.267526 -3.113061 42 1 0 -3.616934 2.116851 2.212856 43 1 0 3.102578 -1.307211 3.218093 44 1 0 -2.868217 4.390814 -1.197374 45 1 0 5.151675 -1.158969 2.201030 46 1 0 3.066581 0.081972 -1.342819 47 1 0 7.279446 -0.433388 1.215498 48 1 0 5.212620 0.803404 -2.350389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447528 0.000000 3 F 8.755926 4.676615 0.000000 4 O 4.599227 4.266533 6.292427 0.000000 5 N 5.072879 3.508552 6.082907 2.956885 0.000000 6 N 2.559975 5.326616 8.706105 3.095306 4.811869 7 N 5.959453 4.645232 6.400312 2.824091 1.353535 8 N 7.158679 4.714919 5.971826 4.771522 2.188066 9 N 9.348254 12.815900 15.749314 9.488448 11.062464 10 C 3.850563 2.891888 5.669495 1.406720 2.467297 11 C 2.834567 3.106809 6.372917 2.392274 3.829997 12 C 3.662266 2.942042 6.368540 2.406867 1.449581 13 C 5.014710 2.369993 4.133571 2.419501 2.854949 14 C 3.921516 4.114235 6.399086 2.823826 5.019379 15 C 1.745022 4.151722 7.839432 3.014422 4.312024 16 C 5.234290 1.352269 3.588346 3.734356 3.370373 17 C 6.251421 3.613656 3.610502 2.745670 3.611676 18 C 2.534392 6.247743 9.963361 4.363005 5.656750 19 C 6.542901 2.333224 2.343777 4.864571 4.395651 20 C 7.400354 4.108202 2.353807 4.133623 4.585085 21 C 5.942565 3.577857 5.809695 4.188090 1.340492 22 C 1.715587 6.006949 10.147434 5.110771 5.867637 23 C 7.498098 3.587474 1.341101 4.989312 4.889385 24 C 3.981754 7.622949 11.116047 5.149145 6.608185 25 C 7.096942 5.190380 6.299224 4.031790 2.089346 26 C 4.705667 8.724136 12.423057 6.529950 7.786628 27 C 4.969323 8.023078 11.039775 4.837591 6.615910 28 C 6.079711 9.992582 13.521635 7.445972 8.793332 29 C 6.287587 9.384225 12.256499 6.009396 7.771472 30 C 6.759804 10.289745 13.446959 7.223359 8.787372 31 C 8.190890 11.682711 14.707384 8.451792 10.025876 32 H 2.775428 2.359604 6.080998 3.304546 4.076131 33 H 3.333614 3.905513 7.419016 2.568233 2.075152 34 H 3.345394 2.319074 6.386765 3.352715 2.059650 35 H 4.388480 4.965507 6.945071 2.534124 5.201999 36 H 4.788144 3.923515 5.468210 3.116437 5.151389 37 H 3.828686 4.628269 7.093486 3.850126 5.928618 38 H 5.211572 4.585095 6.351078 0.972457 2.488290 39 H 6.458448 4.491717 4.493340 2.328142 3.845606 40 H 6.949373 2.570417 2.608354 5.836140 5.086300 41 H 8.353258 5.191111 2.597588 4.752474 5.390248 42 H 5.823244 3.153326 5.820800 4.844395 2.128140 43 H 2.452347 6.816022 11.106141 6.150321 6.683074 44 H 8.042892 6.192482 6.754530 4.632633 3.130230 45 H 4.439235 8.713917 12.667689 7.039939 8.075930 46 H 4.898712 7.390552 10.111655 3.885477 5.902511 47 H 6.780224 10.858381 14.518171 8.492291 9.727664 48 H 7.108708 9.848394 12.366795 6.150653 8.035606 6 7 8 9 10 6 N 0.000000 7 N 5.130815 0.000000 8 N 6.980788 2.254669 0.000000 9 N 7.613010 10.701478 12.773305 0.000000 10 C 3.203911 2.980914 4.422741 10.336090 0.000000 11 C 2.491399 4.471308 5.863704 10.046610 1.558404 12 C 3.552111 2.430100 3.603142 10.356270 1.548987 13 C 4.652567 3.361949 4.200895 11.781797 1.536027 14 C 3.034004 5.406766 6.924404 10.127076 2.553779 15 C 1.297376 4.929370 6.487487 8.869978 2.547041 16 C 5.509807 4.206461 4.388451 12.887475 2.574350 17 C 5.476165 3.643046 4.505314 12.168786 2.548328 18 C 1.379278 6.027081 7.803508 6.865030 4.411478 19 C 6.842684 5.100419 4.858063 14.185695 3.864244 20 C 6.815652 4.633642 4.962765 13.524873 3.842593 21 C 6.050202 2.199997 1.323577 12.306008 3.532704 22 C 2.314063 6.501459 7.985337 7.766271 4.791487 23 C 7.380993 5.253287 5.107496 14.450854 4.328404 24 C 2.458166 6.739429 8.671574 5.389491 5.516487 25 C 6.441289 1.321877 1.355351 11.807291 4.084366 26 C 3.736631 7.970992 9.818898 4.831095 6.818335 27 C 2.840495 6.468139 8.573881 4.833151 5.548810 28 C 4.874226 8.818576 10.746421 3.508378 7.911801 29 C 4.223323 7.481756 9.617574 3.510846 6.842843 30 C 5.069638 8.601385 10.655559 2.595180 7.923367 31 C 6.470768 9.732646 11.802646 1.159973 9.244879 32 H 3.327836 4.961408 5.978177 10.940443 2.140930 33 H 2.964892 2.719865 4.199272 9.371324 2.164613 34 H 3.991799 3.305018 3.917178 11.000283 2.197818 35 H 2.807880 5.333856 7.108428 9.346314 2.829718 36 H 4.068217 5.512257 6.828344 11.090915 2.771315 37 H 3.274066 6.411409 7.882281 10.192419 3.500377 38 H 3.769379 1.991978 4.080989 9.654535 1.935039 39 H 5.247344 3.537620 4.821141 11.464868 2.713249 40 H 7.578171 5.923689 5.386708 15.028808 4.725806 41 H 7.555161 5.216502 5.563268 13.930663 4.711316 42 H 6.376506 3.227865 2.152788 12.902469 3.923795 43 H 3.356681 7.349521 8.732975 7.730999 5.807598 44 H 7.162372 2.101161 2.150412 12.005991 4.923419 45 H 4.092252 8.424462 10.125244 5.632561 7.124922 46 H 2.470789 5.658140 7.829769 5.651153 4.747502 47 H 5.837124 9.797355 11.665456 3.490312 8.899162 48 H 4.855410 7.569823 9.760012 3.494340 7.156552 11 12 13 14 15 11 C 0.000000 12 C 2.550151 0.000000 13 C 2.526938 2.528211 0.000000 14 C 1.532163 3.910975 3.075586 0.000000 15 C 1.507545 2.900838 3.871099 2.495328 0.000000 16 C 3.166874 3.089005 1.393909 3.837468 4.492209 17 C 3.567665 3.637842 1.394827 3.629206 4.912998 18 C 3.672872 4.412241 5.890456 4.293114 2.217769 19 C 4.447879 4.388236 2.448944 4.860766 5.832072 20 C 4.745228 4.797501 2.438491 4.690267 6.169006 21 C 4.829032 2.528334 3.454071 6.031513 5.414186 22 C 3.915545 4.550891 6.182038 4.770852 2.436358 23 C 5.075880 5.073241 2.792479 5.193988 6.529731 24 C 4.940978 5.524675 7.021449 5.351998 3.585996 25 C 5.611901 3.475072 4.081631 6.530215 6.171573 26 C 6.160773 6.701211 8.326337 6.590500 4.723047 27 C 5.224948 5.715298 7.010072 5.437814 4.125987 28 C 7.354387 7.815599 9.424134 7.675244 5.972855 29 C 6.586415 6.985342 8.278462 6.705957 5.510772 30 C 7.538189 7.940211 9.404238 7.726331 6.302897 31 C 8.918832 9.264002 10.705946 9.040107 7.719988 32 H 1.093387 2.820854 2.635589 2.149412 2.110253 33 H 2.842498 1.091652 3.462377 4.184188 2.624821 34 H 2.746808 1.088993 2.863505 4.225041 3.072777 35 H 2.167502 4.191314 3.541294 1.090526 2.755612 36 H 2.171143 4.245621 2.704473 1.092572 3.447547 37 H 2.163747 4.706236 4.018318 1.092477 2.726299 38 H 3.224393 2.423691 2.714084 3.780720 3.754327 39 H 3.755394 3.879171 2.130364 3.635213 4.939220 40 H 5.160640 5.068658 3.424294 5.641058 6.474728 41 H 5.626442 5.705272 3.422472 5.393395 7.024763 42 H 4.987331 2.864332 3.750235 6.270807 5.569642 43 H 4.950353 5.421437 7.181555 5.814095 3.495961 44 H 6.467051 4.458205 4.879825 7.253497 7.020884 45 H 6.340140 6.916489 8.606874 6.866283 4.847083 46 H 4.581145 5.071554 6.149744 4.720043 3.725508 47 H 8.290067 8.739754 10.415080 8.632516 6.866620 48 H 7.053064 7.386917 8.514672 7.058478 6.143692 16 17 18 19 20 16 C 0.000000 17 C 2.370051 0.000000 18 C 6.630988 6.796932 0.000000 19 C 1.383877 2.783041 7.992768 0.000000 20 C 2.756217 1.390722 8.135849 2.424607 0.000000 21 C 3.510987 4.142615 6.840356 4.229743 4.775395 22 C 6.655813 7.280692 1.367539 8.011390 8.551028 23 C 2.364918 2.384074 8.635657 1.385953 1.384955 24 C 7.901103 7.769915 1.475747 9.254563 9.142741 25 C 4.684570 4.169205 7.312054 5.295563 4.831961 26 C 9.124051 9.134197 2.510112 10.489500 10.501614 27 C 8.075144 7.529608 2.484075 9.381215 8.907432 28 C 10.313434 10.122837 3.780558 11.671475 11.503041 29 C 9.393883 8.695005 3.763715 10.681721 10.061153 30 C 10.435759 9.928191 4.269876 11.760292 11.305299 31 C 11.783504 11.147448 5.705062 13.092973 12.514045 32 H 2.751772 3.852072 4.310140 3.982152 4.822365 33 H 4.138788 4.471568 3.620477 5.461663 5.723646 34 H 2.924608 4.159859 4.699513 4.203424 5.157571 35 H 4.563737 3.834520 4.109876 5.585742 4.990564 36 H 3.374973 3.007794 5.356422 4.162202 3.856453 37 H 4.557013 4.632895 4.321281 5.525773 5.586693 38 H 3.998117 2.872394 4.912462 5.046075 4.186864 39 H 3.350795 1.082976 6.587445 3.865982 2.145414 40 H 2.151577 3.865421 8.647950 1.082436 3.409925 41 H 3.839255 2.163312 8.902291 3.399826 1.083110 42 H 3.411579 4.629222 7.092475 4.057246 5.142130 43 H 7.573078 8.317692 2.212465 8.918406 9.575202 44 H 5.569197 4.708420 8.037760 6.063756 5.262280 45 H 9.261597 9.535397 2.740547 10.627904 10.875841 46 H 7.298924 6.559164 2.673286 8.562570 7.928395 47 H 11.252410 11.157709 4.654855 12.618234 12.535733 48 H 9.719669 8.765817 4.630861 10.953467 10.099464 21 22 23 24 25 21 C 0.000000 22 C 6.888499 0.000000 23 C 4.790049 8.844639 0.000000 24 C 7.845249 2.538096 9.783694 0.000000 25 C 2.091424 7.715724 5.335778 8.016977 0.000000 26 C 8.967039 3.031222 11.090783 1.400526 9.215943 27 C 7.919305 3.764260 9.722031 1.400276 7.729894 28 C 9.998542 4.411566 12.189195 2.421721 10.035908 29 C 9.067168 4.947199 10.952259 2.422039 8.685245 30 C 10.044686 5.208413 12.127863 2.794314 9.796218 31 C 11.277075 6.619684 13.399438 4.229523 10.877183 32 H 4.832275 4.221215 4.847398 5.693942 5.970412 33 H 3.239642 3.841317 6.110394 4.618946 3.884497 34 H 2.644711 4.519188 5.146740 5.958617 4.136373 35 H 6.341846 4.880875 5.735186 4.917765 6.512035 36 H 6.018089 5.792063 4.337879 6.412713 6.494569 37 H 6.909574 4.657516 5.956311 5.392201 7.551046 38 H 3.703436 5.654988 5.087769 5.588487 3.183388 39 H 4.591566 7.261458 3.369172 7.389691 4.178673 40 H 4.721112 8.516711 2.161375 9.974303 6.026879 41 H 5.579258 9.420840 2.144219 9.811978 5.304796 42 H 1.080339 6.936991 4.871492 8.216486 3.150774 43 H 7.627720 1.079884 9.814860 2.943145 8.520394 44 H 3.135676 8.552606 5.899263 8.606793 1.080419 45 H 9.179246 2.743546 11.344621 2.162259 9.652896 46 H 7.233614 4.026567 8.807970 2.146551 6.925913 47 H 10.896376 5.074425 13.184619 3.404359 10.995929 48 H 9.337689 5.885677 11.093529 3.404992 8.718584 26 27 28 29 30 26 C 0.000000 27 C 2.413555 0.000000 28 C 1.385487 2.788331 0.000000 29 C 2.788673 1.385940 2.426106 0.000000 30 C 2.408185 2.407894 1.399906 1.399297 0.000000 31 C 3.720083 3.720330 2.454079 2.454131 1.435210 32 H 6.804506 6.148551 8.074183 7.527073 8.390967 33 H 5.755310 4.834798 6.830941 6.072832 6.967895 34 H 7.021911 6.367456 8.229925 7.677308 8.519450 35 H 6.214542 4.757189 7.165037 5.938124 7.047251 36 H 7.671761 6.419035 8.740066 7.657825 8.735224 37 H 6.495240 5.648359 7.608495 6.895301 7.784206 38 H 6.945861 5.180820 7.787973 6.256955 7.489806 39 H 8.782563 6.971207 9.663394 8.043908 9.336269 40 H 11.151189 10.208591 12.381934 11.536385 12.559517 41 H 11.193833 9.448925 12.122409 10.523967 11.819006 42 H 9.270179 8.456135 10.383865 9.661657 10.562476 43 H 2.928713 4.300832 4.257720 5.301516 5.283813 44 H 9.809377 8.169365 10.522018 9.005718 10.155657 45 H 1.084269 3.402093 2.131618 3.872782 3.385061 46 H 3.392187 1.083448 3.871725 2.146050 3.393324 47 H 2.146707 3.872286 1.083971 3.408089 2.157611 48 H 3.872736 2.147703 3.408055 1.084071 2.156779 31 32 33 34 35 31 C 0.000000 32 H 9.797604 0.000000 33 H 8.282449 3.311728 0.000000 34 H 9.883931 2.594136 1.778284 0.000000 35 H 8.296351 3.058434 4.283618 4.731253 0.000000 36 H 10.022662 2.492614 4.743969 4.530909 1.775885 37 H 9.102805 2.474471 4.898267 4.857212 1.774387 38 H 8.656929 4.035027 2.571568 3.478702 3.481259 39 H 10.486518 4.308062 4.507242 4.616629 3.521166 40 H 13.918941 4.511970 6.142081 4.679082 6.461054 41 H 12.964122 5.798529 6.570507 6.157177 5.546875 42 H 11.843115 4.756009 3.633183 2.541061 6.740899 43 H 6.623845 5.156461 4.671638 5.293305 5.939006 44 H 11.141476 6.907488 4.774669 5.188045 7.118825 45 H 4.583637 6.829687 6.006895 7.072271 6.649481 46 H 4.597351 5.588416 4.294169 5.835414 3.951354 47 H 2.675952 8.948350 7.743599 9.086352 8.166617 48 H 2.675722 8.058791 6.526030 8.182252 6.181004 36 37 38 39 40 36 H 0.000000 37 H 1.772366 0.000000 38 H 3.980522 4.815628 0.000000 39 H 3.154617 4.693079 2.393022 0.000000 40 H 4.969628 6.179008 6.023632 4.948339 0.000000 41 H 4.521939 6.288505 4.733618 2.494003 4.298019 42 H 6.244025 7.042089 4.520975 5.249908 4.316932 43 H 6.830627 5.624138 6.643409 8.319198 9.356480 44 H 7.182342 8.307109 3.707419 4.553279 6.825984 45 H 7.954161 6.661693 7.496382 9.294521 11.201746 46 H 5.624548 5.089708 4.225633 5.944603 9.442270 47 H 9.709378 8.496519 8.833139 10.724162 13.291396 48 H 7.926174 7.340269 6.314319 8.009162 11.865463 41 42 43 44 45 41 H 0.000000 42 H 6.036798 0.000000 43 H 10.463974 7.608322 0.000000 44 H 5.535245 4.166671 9.360248 0.000000 45 H 11.637864 9.360537 2.292421 10.328016 0.000000 46 H 8.425697 7.839192 4.767918 7.335469 4.294929 47 H 13.175516 11.235192 4.713828 11.492169 2.454618 48 H 10.459219 10.025437 6.317829 8.916215 4.956817 46 47 48 46 H 0.000000 47 H 4.955685 0.000000 48 H 2.478134 4.303135 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2834761 0.0626986 0.0596587 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9346073199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8924866833 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= 0.000107 -0.000041 -0.000092 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 1092. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3450 3030. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3277 2859. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600390 A.U. after 8 cycles NFock= 8 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 0.000004041 0.000007248 0.000030654 2 9 0.000017995 0.000012701 -0.000015780 3 9 0.000007203 -0.000002610 0.000000010 4 8 0.000039063 -0.000040384 -0.000011289 5 7 -0.000038953 -0.000052348 -0.000097805 6 7 0.000014120 0.000012599 -0.000044374 7 7 0.000047169 0.000015777 0.000058949 8 7 -0.000094414 0.000038006 0.000005845 9 7 -0.000015316 0.000039061 -0.000109314 10 6 0.000025191 0.000018724 -0.000031361 11 6 -0.000009063 -0.000017231 0.000011421 12 6 0.000007976 -0.000012589 0.000022621 13 6 -0.000001265 -0.000014870 0.000041748 14 6 -0.000001324 0.000006447 0.000003950 15 6 -0.000001078 -0.000003729 -0.000013736 16 6 -0.000005755 0.000002155 -0.000004662 17 6 -0.000011468 -0.000007493 -0.000012884 18 6 -0.000006756 -0.000011247 -0.000005777 19 6 0.000020702 -0.000005091 0.000016755 20 6 0.000011556 0.000012630 -0.000005562 21 6 0.000066867 0.000097800 0.000010292 22 6 -0.000014615 -0.000009116 -0.000003280 23 6 -0.000023632 0.000008766 -0.000002686 24 6 -0.000015506 0.000024302 0.000002164 25 6 -0.000009788 -0.000058779 0.000056448 26 6 0.000003009 -0.000023080 0.000015591 27 6 -0.000005893 0.000004729 -0.000004559 28 6 0.000061058 0.000006661 0.000009536 29 6 -0.000023893 0.000003949 -0.000011668 30 6 -0.000061022 0.000031122 -0.000109954 31 6 0.000056329 -0.000072825 0.000223183 32 1 -0.000003060 0.000016002 -0.000014523 33 1 -0.000004596 -0.000009291 0.000015876 34 1 -0.000010956 -0.000012954 0.000009699 35 1 0.000003062 0.000002349 -0.000012224 36 1 0.000003612 0.000005397 0.000000906 37 1 -0.000003333 0.000003756 0.000000788 38 1 -0.000011938 0.000010048 0.000003589 39 1 -0.000013560 -0.000003035 -0.000002562 40 1 -0.000003211 -0.000001297 0.000000550 41 1 -0.000000694 0.000003663 -0.000002682 42 1 0.000005345 -0.000010192 -0.000012621 43 1 -0.000000364 -0.000005433 -0.000001958 44 1 0.000000907 -0.000007336 0.000012588 45 1 0.000003308 -0.000000558 -0.000019456 46 1 0.000001367 0.000001581 -0.000000241 47 1 -0.000003533 -0.000003230 -0.000004285 48 1 -0.000004895 -0.000000754 0.000002081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223183 RMS 0.000033802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236164 RMS 0.000022681 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= -6.38D-08 DEPred=-5.07D-07 R= 1.26D-01 Trust test= 1.26D-01 RLast= 8.91D-03 DXMaxT set to 2.52D-01 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00289 0.00383 0.00503 0.00681 0.00740 Eigenvalues --- 0.00937 0.01078 0.01249 0.01480 0.01576 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 0.02372 0.02427 0.02495 0.02546 Eigenvalues --- 0.02561 0.02681 0.03810 0.04051 0.04912 Eigenvalues --- 0.05022 0.05419 0.05611 0.05682 0.05810 Eigenvalues --- 0.06385 0.06955 0.07560 0.09245 0.12701 Eigenvalues --- 0.14537 0.15823 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16020 0.16039 0.16069 0.16165 0.16924 Eigenvalues --- 0.17467 0.19016 0.19764 0.21869 0.22298 Eigenvalues --- 0.22442 0.22754 0.23209 0.23539 0.24043 Eigenvalues --- 0.24120 0.24334 0.24695 0.24911 0.24970 Eigenvalues --- 0.24999 0.25111 0.25177 0.25406 0.26747 Eigenvalues --- 0.27361 0.28137 0.28679 0.29030 0.29478 Eigenvalues --- 0.30290 0.31631 0.32713 0.33754 0.34497 Eigenvalues --- 0.34524 0.34596 0.34659 0.34924 0.35111 Eigenvalues --- 0.35335 0.35430 0.35488 0.35493 0.35565 Eigenvalues --- 0.35641 0.35703 0.35737 0.35947 0.36038 Eigenvalues --- 0.36434 0.38934 0.40266 0.41951 0.42511 Eigenvalues --- 0.43082 0.43337 0.44867 0.45785 0.46225 Eigenvalues --- 0.46767 0.46890 0.47155 0.47631 0.47711 Eigenvalues --- 0.47886 0.48196 0.48485 0.49518 0.52268 Eigenvalues --- 0.52991 0.53214 0.54848 0.56475 0.60637 Eigenvalues --- 0.62334 0.65560 1.28365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.42038216D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79413 0.72845 -0.25661 -0.18460 -0.13028 RFO-DIIS coefs: 0.04297 0.01491 -0.00897 Iteration 1 RMS(Cart)= 0.00079246 RMS(Int)= 0.00000071 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 3.29761 0.00002 -0.00010 0.00006 -0.00004 3.29758 R2 3.24199 -0.00002 0.00009 -0.00007 0.00002 3.24200 R3 2.55542 -0.00001 -0.00000 -0.00001 -0.00002 2.55540 R4 2.53431 -0.00001 -0.00001 0.00001 -0.00000 2.53431 R5 2.65831 0.00001 0.00012 -0.00010 0.00001 2.65833 R6 1.83768 0.00001 0.00003 -0.00001 0.00002 1.83769 R7 2.55781 -0.00007 0.00019 -0.00021 -0.00002 2.55779 R8 2.73931 0.00003 0.00004 -0.00002 0.00002 2.73934 R9 2.53316 0.00003 -0.00010 0.00011 0.00000 2.53316 R10 2.45169 0.00002 -0.00003 0.00004 0.00001 2.45170 R11 2.60646 0.00000 -0.00005 0.00002 -0.00003 2.60643 R12 2.49798 0.00002 -0.00002 0.00003 0.00001 2.49800 R13 2.50120 -0.00000 0.00008 -0.00009 -0.00001 2.50118 R14 2.56124 -0.00001 -0.00006 0.00004 -0.00003 2.56121 R15 2.19203 0.00004 -0.00004 0.00004 -0.00000 2.19203 R16 2.94496 -0.00003 0.00015 -0.00018 -0.00003 2.94493 R17 2.92716 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 2.84885 -0.00002 0.00010 -0.00010 0.00000 2.84885 R21 2.06620 -0.00001 0.00010 -0.00010 0.00000 2.06620 R22 2.06292 -0.00001 -0.00001 0.00001 0.00000 2.06293 R23 2.05790 0.00002 0.00005 -0.00004 0.00001 2.05790 R24 2.63411 -0.00003 -0.00009 0.00011 0.00002 2.63412 R25 2.63584 0.00002 -0.00008 0.00005 -0.00002 2.63582 R26 2.06080 0.00001 -0.00006 0.00005 -0.00000 2.06079 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 2.61513 R30 2.62808 -0.00000 0.00004 -0.00002 0.00002 2.62810 R31 2.04653 -0.00001 -0.00000 0.00001 0.00000 2.04653 R32 2.58427 0.00001 -0.00001 0.00002 0.00001 2.58428 R33 2.78876 -0.00001 -0.00000 0.00001 0.00000 2.78876 R34 2.61907 0.00002 0.00001 0.00001 0.00002 2.61909 R35 2.04551 0.00000 -0.00001 0.00002 0.00000 2.04551 R36 2.61718 0.00001 -0.00003 0.00001 -0.00002 2.61717 R37 2.04678 0.00000 -0.00001 0.00001 0.00000 2.04678 R38 2.04155 -0.00001 0.00004 -0.00005 -0.00000 2.04154 R39 2.04069 -0.00000 -0.00001 0.00000 -0.00000 2.04068 R40 2.64661 0.00002 -0.00007 0.00007 -0.00000 2.64661 R41 2.64614 0.00000 -0.00005 0.00005 -0.00000 2.64614 R42 2.04170 -0.00001 0.00005 -0.00006 -0.00000 2.04169 R43 2.61819 0.00001 -0.00001 0.00001 -0.00001 2.61818 R44 2.04897 -0.00002 0.00006 -0.00005 0.00000 2.04898 R45 2.61905 -0.00001 0.00003 -0.00003 -0.00000 2.61905 R46 2.04742 -0.00000 0.00002 -0.00002 0.00000 2.04742 R47 2.64544 -0.00000 -0.00004 0.00004 0.00000 2.64544 R48 2.04841 -0.00000 0.00001 -0.00001 0.00000 2.04841 R49 2.64429 0.00003 -0.00005 0.00005 0.00000 2.64429 R50 2.04860 -0.00000 0.00001 -0.00000 0.00000 2.04860 R51 2.71215 -0.00002 0.00007 -0.00007 0.00000 2.71215 A1 1.56203 -0.00001 0.00008 -0.00008 -0.00000 1.56203 A2 1.87513 -0.00001 0.00025 -0.00032 -0.00007 1.87506 A3 2.09734 0.00003 0.00018 -0.00011 0.00007 2.09740 A4 1.91105 -0.00002 -0.00014 0.00013 -0.00001 1.91104 A5 2.26765 -0.00001 0.00001 -0.00001 -0.00000 2.26765 A6 1.95243 -0.00003 0.00011 -0.00013 -0.00001 1.95241 A7 1.79224 -0.00002 0.00045 -0.00048 -0.00002 1.79221 A8 1.79144 -0.00008 0.00057 -0.00061 -0.00004 1.79140 A9 1.87553 -0.00002 0.00041 -0.00044 -0.00003 1.87550 A10 1.90143 0.00004 0.00022 -0.00019 0.00004 1.90147 A11 1.92916 0.00002 0.00009 -0.00002 0.00007 1.92923 A12 1.92517 -0.00001 0.00013 -0.00013 0.00000 1.92517 A13 1.91098 0.00000 -0.00041 0.00035 -0.00005 1.91093 A14 1.92111 -0.00002 -0.00043 0.00040 -0.00003 1.92108 A15 1.94501 0.00001 -0.00007 0.00004 -0.00003 1.94498 A16 1.96073 -0.00001 0.00033 -0.00032 0.00001 1.96074 A17 1.85620 -0.00001 -0.00003 0.00002 -0.00001 1.85619 A18 1.92596 0.00000 0.00010 -0.00008 0.00002 1.92598 A19 1.89804 0.00000 -0.00019 0.00020 0.00001 1.89805 A20 1.87421 0.00001 -0.00017 0.00017 0.00000 1.87421 A21 1.93197 0.00005 0.00017 -0.00011 0.00006 1.93202 A22 1.89669 -0.00001 0.00006 -0.00000 0.00006 1.89675 A23 1.87808 -0.00002 -0.00014 0.00007 -0.00007 1.87801 A24 1.90036 -0.00001 -0.00003 0.00004 0.00001 1.90037 A25 1.94881 -0.00002 -0.00011 0.00007 -0.00005 1.94876 A26 1.90713 0.00000 0.00006 -0.00006 0.00000 1.90713 A27 2.14472 -0.00006 -0.00042 0.00034 -0.00007 2.14464 A28 2.10699 0.00006 0.00029 -0.00023 0.00006 2.10704 A29 2.03146 0.00000 0.00013 -0.00011 0.00002 2.03148 A30 1.92571 0.00001 -0.00017 0.00016 -0.00001 1.92570 A31 1.92863 -0.00001 0.00001 -0.00003 -0.00002 1.92861 A32 1.91852 -0.00001 0.00007 -0.00007 -0.00000 1.91852 A33 1.90019 -0.00000 0.00004 -0.00003 0.00001 1.90019 A34 1.89795 0.00000 0.00002 -0.00001 0.00002 1.89797 A35 1.89217 0.00000 0.00003 -0.00002 0.00001 1.89218 A36 1.98569 0.00002 -0.00010 0.00011 0.00002 1.98571 A37 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-0.90646 0.00001 0.00020 -0.00036 -0.00015 -0.90662 D45 -0.88784 -0.00001 -0.00036 0.00020 -0.00015 -0.88799 D46 -2.97177 -0.00003 -0.00051 0.00025 -0.00026 -2.97203 D47 1.20413 -0.00002 -0.00050 0.00026 -0.00024 1.20390 D48 -3.07235 -0.00001 0.00025 0.00017 0.00043 -3.07193 D49 0.06252 -0.00001 0.00039 0.00005 0.00043 0.06295 D50 1.14799 0.00000 -0.00006 0.00051 0.00045 1.14844 D51 -2.00032 0.00000 0.00008 0.00038 0.00045 -1.99987 D52 -0.97110 0.00004 0.00031 0.00018 0.00050 -0.97060 D53 2.16378 0.00004 0.00045 0.00006 0.00050 2.16428 D54 1.11838 -0.00000 0.00044 -0.00026 0.00017 1.11855 D55 -0.98398 -0.00000 0.00049 -0.00031 0.00018 -0.98379 D56 -3.07173 0.00000 0.00040 -0.00022 0.00018 -3.07155 D57 -1.07265 0.00001 -0.00002 0.00019 0.00017 -1.07249 D58 3.10817 0.00000 0.00004 0.00014 0.00018 3.10835 D59 1.02042 0.00001 -0.00006 0.00023 0.00018 1.02060 D60 -3.12418 -0.00000 0.00025 -0.00010 0.00015 -3.12403 D61 1.05665 -0.00001 0.00030 -0.00014 0.00016 1.05681 D62 -1.03111 -0.00000 0.00021 -0.00005 0.00016 -1.03094 D63 1.92884 -0.00000 -0.00006 0.00023 0.00018 1.92902 D64 -1.22340 -0.00000 -0.00022 0.00048 0.00026 -1.22313 D65 -2.17223 -0.00000 0.00018 -0.00002 0.00016 -2.17207 D66 0.95872 0.00000 0.00001 0.00023 0.00024 0.95896 D67 -0.10607 0.00000 -0.00010 0.00028 0.00018 -0.10589 D68 3.02488 0.00001 -0.00027 0.00053 0.00027 3.02515 D69 -0.00458 0.00000 -0.00011 0.00007 -0.00004 -0.00462 D70 3.13071 0.00000 0.00006 -0.00010 -0.00004 3.13068 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 -3.13266 0.00000 -0.00011 0.00015 0.00003 -3.13262 D74 0.01640 0.00000 -0.00005 0.00010 0.00005 0.01645 D75 0.00264 0.00000 0.00001 0.00003 0.00004 0.00267 D76 -3.13149 0.00000 0.00007 -0.00001 0.00006 -3.13144 D77 3.13829 -0.00001 0.00023 -0.00022 0.00001 3.13831 D78 -0.00175 -0.00000 0.00018 -0.00017 0.00001 -0.00174 D79 0.00287 -0.00000 0.00006 -0.00005 0.00001 0.00287 D80 -3.13718 0.00000 0.00001 -0.00001 0.00000 -3.13718 D81 0.00054 -0.00000 0.00005 -0.00005 -0.00000 0.00053 D82 -3.14081 0.00000 -0.00006 0.00005 -0.00000 -3.14081 D83 3.13454 -0.00000 -0.00002 -0.00000 -0.00002 3.13452 D84 -0.00680 -0.00000 -0.00012 0.00010 -0.00002 -0.00683 D85 0.00309 -0.00001 -0.00081 0.00075 -0.00006 0.00303 D86 -3.12389 0.00000 -0.00032 0.00039 0.00006 -3.12383 D87 3.13105 -0.00001 -0.00023 0.00011 -0.00012 3.13094 D88 0.00407 -0.00000 0.00026 -0.00025 0.00001 0.00408 D89 -2.93371 0.00001 0.00061 0.00011 0.00072 -2.93299 D90 0.20972 0.00001 0.00083 -0.00011 0.00072 0.21043 D91 0.22201 0.00001 0.00001 0.00077 0.00078 0.22279 D92 -2.91775 0.00001 0.00022 0.00055 0.00077 -2.91698 D93 -3.14116 -0.00000 0.00014 -0.00015 -0.00001 -3.14117 D94 0.00064 0.00000 -0.00000 0.00003 0.00003 0.00066 D95 -0.00112 -0.00000 0.00019 -0.00019 -0.00000 -0.00113 D96 3.14067 -0.00000 0.00005 -0.00002 0.00004 3.14070 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 -0.00231 0.00000 -0.00009 0.00010 0.00001 -0.00230 D100 3.13909 -0.00000 0.00005 -0.00008 -0.00003 3.13906 D101 -3.13079 -0.00000 0.00019 -0.00014 0.00005 -3.13074 D102 0.02358 -0.00000 0.00019 -0.00011 0.00008 0.02366 D103 0.00898 0.00000 -0.00002 0.00008 0.00005 0.00903 D104 -3.11984 0.00000 -0.00002 0.00010 0.00009 -3.11975 D105 3.13288 0.00000 -0.00019 0.00015 -0.00004 3.13284 D106 -0.00616 0.00000 -0.00019 0.00015 -0.00004 -0.00620 D107 -0.00693 -0.00000 0.00001 -0.00006 -0.00005 -0.00698 D108 3.13722 -0.00000 0.00002 -0.00006 -0.00005 3.13717 D109 -0.00500 -0.00000 0.00003 -0.00005 -0.00002 -0.00502 D110 -3.14017 0.00000 -0.00003 0.00003 -0.00000 -3.14017 D111 3.12401 -0.00000 0.00002 -0.00008 -0.00005 3.12396 D112 -0.01115 -0.00000 -0.00003 -0.00000 -0.00004 -0.01119 D113 0.00095 0.00000 -0.00001 0.00002 0.00001 0.00095 D114 -3.13860 -0.00000 0.00005 -0.00003 0.00002 -3.13858 D115 3.13995 0.00000 -0.00002 0.00002 0.00001 3.13996 D116 0.00041 -0.00000 0.00004 -0.00003 0.00002 0.00043 D117 -0.00112 -0.00000 -0.00003 0.00001 -0.00002 -0.00114 D118 -3.13998 0.00000 -0.00008 0.00006 -0.00002 -3.14000 D119 3.13406 -0.00000 0.00003 -0.00007 -0.00004 3.13402 D120 -0.00479 -0.00000 -0.00002 -0.00002 -0.00004 -0.00483 D121 0.00314 0.00000 0.00002 0.00001 0.00003 0.00316 D122 -3.14119 0.00000 0.00007 -0.00004 0.00003 -3.14117 D123 -3.14050 0.00000 -0.00004 0.00006 0.00002 -3.14049 D124 -0.00165 0.00000 0.00001 0.00001 0.00001 -0.00163 Item Value Threshold Converged? Maximum Force 0.000236 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.004953 0.000006 NO RMS Displacement 0.000793 0.000004 NO Predicted change in Energy=-5.707666D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763413 -1.701228 2.596102 2 9 0 -3.550217 -1.002868 1.765643 3 9 0 -6.991307 -0.955423 -1.400969 4 8 0 -0.814565 0.238436 -1.263866 5 7 0 -2.120082 2.018871 0.703186 6 7 0 1.556097 -1.052633 0.249946 7 7 0 -1.849152 2.726519 -0.418358 8 7 0 -3.661243 3.570130 0.624851 9 7 0 8.633394 0.987873 -1.672988 10 6 0 -1.514215 -0.221805 -0.133578 11 6 0 -0.878418 -1.580515 0.288605 12 6 0 -1.367986 0.817197 1.005932 13 6 0 -2.998623 -0.432449 -0.467558 14 6 0 -0.818404 -2.560305 -0.887805 15 6 0 0.489775 -1.408285 0.897767 16 6 0 -3.943142 -0.807249 0.486600 17 6 0 -3.470363 -0.244829 -1.766699 18 6 0 2.659379 -0.984168 1.074835 19 6 0 -5.286107 -0.989353 0.206642 20 6 0 -4.809386 -0.416882 -2.100684 21 6 0 -3.206261 2.527690 1.301717 22 6 0 2.417858 -1.300269 2.383240 23 6 0 -5.694955 -0.786239 -1.101974 24 6 0 3.954482 -0.574395 0.498096 25 6 0 -2.800443 3.644352 -0.419394 26 6 0 5.151851 -0.719642 1.209913 27 6 0 3.991835 -0.025163 -0.789429 28 6 0 6.357254 -0.317636 0.657681 29 6 0 5.191911 0.378348 -1.353186 30 6 0 6.380280 0.234516 -0.628529 31 6 0 7.626469 0.650777 -1.206081 32 1 0 -1.529720 -1.998321 1.061096 33 1 0 -0.313922 1.081443 1.109987 34 1 0 -1.736309 0.428288 1.954089 35 1 0 -0.159872 -2.176278 -1.667613 36 1 0 -1.814526 -2.712884 -1.309914 37 1 0 -0.435575 -3.525791 -0.549008 38 1 0 -1.012319 1.185377 -1.363284 39 1 0 -2.757327 0.037404 -2.531397 40 1 0 -5.983230 -1.277201 0.983065 41 1 0 -5.163013 -0.268767 -3.113668 42 1 0 -3.616466 2.117695 2.213180 43 1 0 3.102682 -1.307532 3.218172 44 1 0 -2.867809 4.390870 -1.197516 45 1 0 5.151846 -1.160755 2.200399 46 1 0 3.066225 0.083504 -1.341970 47 1 0 7.279585 -0.434854 1.214962 48 1 0 5.212222 0.805242 -2.349462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.448008 0.000000 3 F 8.756054 4.676622 0.000000 4 O 4.599094 4.266445 6.292554 0.000000 5 N 5.073146 3.507850 6.082987 2.956961 0.000000 6 N 2.559975 5.326750 8.705923 3.094919 4.811846 7 N 5.959648 4.644546 6.400311 2.824148 1.353525 8 N 7.158954 4.714451 5.972764 4.771899 2.188085 9 N 9.348422 12.815132 15.747434 9.486462 11.061030 10 C 3.850641 2.891783 5.669482 1.406727 2.467362 11 C 2.834558 3.107061 6.372819 2.392243 3.830038 12 C 3.662508 2.941416 6.368445 2.406911 1.449594 13 C 5.014850 2.369983 4.133556 2.419567 2.855074 14 C 3.921449 4.114511 6.398728 2.823895 5.019409 15 C 1.745003 4.152001 7.839380 3.014241 4.312147 16 C 5.234582 1.352260 3.588341 3.734378 3.370076 17 C 6.251399 3.613647 3.610506 2.745842 3.612192 18 C 2.534387 6.247932 9.963242 4.362633 5.656820 19 C 6.543162 2.333234 2.343774 4.864622 4.395416 20 C 7.400367 4.108208 2.353807 4.133800 4.585514 21 C 5.942852 3.577481 5.810609 4.188450 1.340493 22 C 1.715595 6.007312 10.147490 5.110533 5.867893 23 C 7.498233 3.587487 1.341100 4.989426 4.889475 24 C 3.981746 7.623043 11.115842 5.148691 6.608133 25 C 7.097148 5.189721 6.299585 4.032011 2.089322 26 C 4.705680 8.724394 12.422906 6.529596 7.786991 27 C 4.969277 8.022895 11.039419 4.836947 6.615247 28 C 6.079708 9.992752 13.521423 7.445572 8.793552 29 C 6.287536 9.384011 12.256102 6.008769 7.770793 30 C 6.759774 10.289702 13.446634 7.222843 8.787123 31 C 8.190852 11.682637 14.707048 8.451297 10.025579 32 H 2.775422 2.360026 6.080982 3.304539 4.076084 33 H 3.333533 3.904849 7.418976 2.568362 2.075204 34 H 3.345987 2.318185 6.386398 3.352744 2.059610 35 H 4.388324 4.965740 6.944789 2.534260 5.202151 36 H 4.788129 3.923752 5.467725 3.116461 5.151256 37 H 3.828619 4.628580 7.092973 3.850202 5.928645 38 H 5.211760 4.584706 6.350807 0.972465 2.488402 39 H 6.458304 4.491703 4.493347 2.328384 3.846403 40 H 6.949739 2.570455 2.608329 5.836176 5.085896 41 H 8.353199 5.191117 2.597593 4.752686 5.390834 42 H 5.823585 3.153187 5.822000 4.844803 2.128148 43 H 2.452376 6.816431 11.106262 6.150082 6.683366 44 H 8.043069 6.191801 6.754811 4.632809 3.130198 45 H 4.439261 8.714347 12.667604 7.039668 8.076670 46 H 4.898634 7.390181 10.111222 3.884667 5.901363 47 H 6.780247 10.858661 14.518005 8.491948 9.728125 48 H 7.108649 9.848030 12.366313 6.149955 8.034565 6 7 8 9 10 6 N 0.000000 7 N 5.130726 0.000000 8 N 6.980769 2.254692 0.000000 9 N 7.612455 10.699568 12.771304 0.000000 10 C 3.203776 2.980922 4.423089 10.334750 0.000000 11 C 2.491389 4.471316 5.863985 10.045847 1.558387 12 C 3.552189 2.430151 3.603178 10.355354 1.548997 13 C 4.652409 3.361961 4.201555 11.780246 1.536028 14 C 3.034107 5.406785 6.924745 10.126330 2.553741 15 C 1.297383 4.929439 6.487685 8.869548 2.547034 16 C 5.509795 4.206098 4.388625 12.886253 2.574306 17 C 5.475829 3.643522 4.506646 12.166728 2.548359 18 C 1.379261 6.027079 7.803485 6.865008 4.411388 19 C 6.842634 5.100097 4.858392 14.184320 3.864202 20 C 6.815352 4.634024 4.964176 13.522744 3.842618 21 C 6.050206 2.199985 1.323570 12.304362 3.533103 22 C 2.314065 6.501642 7.985498 7.766690 4.791519 23 C 7.380814 5.253285 5.108411 14.449052 4.328391 24 C 2.458158 6.739295 8.671356 5.389481 5.516337 25 C 6.441206 1.321882 1.355335 11.805126 4.084513 26 C 3.736558 7.971282 9.819117 4.831963 6.818302 27 C 2.840565 6.467347 8.572976 4.832286 5.548458 28 C 4.874174 8.818721 10.746445 3.509585 7.911718 29 C 4.223373 7.480934 9.616571 3.509644 6.842496 30 C 5.069636 8.601035 10.655021 2.595181 7.923146 31 C 6.470783 9.732246 11.802007 1.159971 9.244661 32 H 3.327846 4.961344 5.978407 10.939902 2.140911 33 H 2.964949 2.720119 4.199224 9.370601 2.164628 34 H 3.992139 3.305012 3.917067 10.999980 2.197794 35 H 2.807874 5.334015 7.108881 9.345234 2.829747 36 H 4.068254 5.512093 6.828612 11.089926 2.771178 37 H 3.274384 6.411447 7.882574 10.192285 3.500339 38 H 3.769345 1.992057 4.081240 9.652704 1.935003 39 H 5.246873 3.538510 4.822771 11.462494 2.713310 40 H 7.578215 5.923205 5.386703 15.027670 4.725765 41 H 7.554786 5.217098 5.564978 13.928228 4.711356 42 H 6.376573 3.227856 2.152757 12.901080 3.924283 43 H 3.356675 7.349734 8.733131 7.731825 5.807647 44 H 7.162249 2.101145 2.150389 12.003505 4.923510 45 H 4.092110 8.425127 10.125915 5.633907 7.124987 46 H 2.470929 5.656812 7.828395 5.649852 4.746983 47 H 5.837056 9.797748 11.665755 3.492450 8.899150 48 H 4.855499 7.568585 9.758561 3.492189 7.156110 11 12 13 14 15 11 C 0.000000 12 C 2.550149 0.000000 13 C 2.526877 2.528194 0.000000 14 C 1.532165 3.910984 3.075342 0.000000 15 C 1.507546 2.900991 3.871084 2.495346 0.000000 16 C 3.166966 3.088682 1.393918 3.837470 4.492333 17 C 3.567424 3.638045 1.394815 3.628605 4.912811 18 C 3.672846 4.412407 5.890361 4.293150 2.217749 19 C 4.447911 4.387956 2.448933 4.860666 5.832150 20 C 4.745024 4.797629 2.438485 4.689699 6.168849 21 C 4.829348 2.528345 3.454833 6.031878 5.414403 22 C 3.915542 4.551182 6.182105 4.770829 2.436350 23 C 5.075787 5.073158 2.792465 5.193643 6.529686 24 C 4.940961 5.524771 7.021275 5.352103 3.585987 25 C 5.612013 3.475096 4.081900 6.530364 6.171677 26 C 6.160687 6.701624 8.326261 6.590327 4.722988 27 C 5.225001 5.714943 7.009706 5.438292 4.126024 28 C 7.354320 7.815911 9.424000 7.675165 5.972810 29 C 6.586465 6.985004 8.278078 6.706426 5.510801 30 C 7.538181 7.940190 9.403966 7.726532 6.302890 31 C 8.918849 9.263958 10.705670 9.040367 7.719994 32 H 1.093388 2.820699 2.635605 2.149421 2.110256 33 H 2.842420 1.091653 3.462389 4.184257 2.624826 34 H 2.746835 1.088996 2.863333 4.224997 3.073153 35 H 2.167494 4.191452 3.541126 1.090524 2.755545 36 H 2.171133 4.245469 2.704077 1.092573 3.447555 37 H 2.163747 4.706248 4.018036 1.092477 2.726401 38 H 3.224411 2.423889 2.713870 3.780716 3.754427 39 H 3.755047 3.879567 2.130357 3.634406 4.938913 40 H 5.160754 5.068284 3.424294 5.641093 6.474895 41 H 5.626180 5.705493 3.422466 5.392702 7.024538 42 H 4.987750 2.864333 3.751176 6.271279 5.569925 43 H 4.950357 5.421748 7.181664 5.814069 3.495956 44 H 6.467123 4.458227 4.879995 7.253607 7.020953 45 H 6.339971 6.917171 8.606890 6.865830 4.846960 46 H 4.581260 5.070816 6.149243 4.720841 3.725580 47 H 8.289976 8.740241 10.415010 8.632300 6.866564 48 H 7.053165 7.386335 8.514189 7.059164 6.143753 16 17 18 19 20 16 C 0.000000 17 C 2.370062 0.000000 18 C 6.631033 6.796667 0.000000 19 C 1.383869 2.783041 7.992780 0.000000 20 C 2.756230 1.390730 8.135612 2.424611 0.000000 21 C 3.511301 4.143886 6.840347 4.230194 4.776699 22 C 6.656022 7.280597 1.367544 8.011574 8.550965 23 C 2.364923 2.384071 8.635541 1.385962 1.384947 24 C 7.901064 7.769572 1.475748 9.254492 9.142421 25 C 4.684372 4.170102 7.312016 5.295439 4.832827 26 C 9.124130 9.133907 2.510107 10.489531 10.501332 27 C 8.074884 7.529124 2.484070 9.380939 8.906982 28 C 10.313444 10.122498 3.780550 11.671439 11.502707 29 C 9.393596 8.694500 3.763702 10.681411 10.060670 30 C 10.435604 9.927758 4.269865 11.760100 11.304875 31 C 11.783331 11.147021 5.705051 13.092763 12.513621 32 H 2.751963 3.851916 4.310133 3.982280 4.822241 33 H 4.138479 4.471850 3.620566 5.461397 5.723862 34 H 2.924070 4.159843 4.700021 4.202897 5.157451 35 H 4.563770 3.834014 4.109784 5.585688 4.990091 36 H 3.374894 3.006949 5.356427 4.162016 3.855662 37 H 4.556970 4.632216 4.321511 5.525594 5.585986 38 H 3.997793 2.872319 4.912506 5.045729 4.186731 39 H 3.350806 1.082977 6.587050 3.865983 2.145423 40 H 2.151579 3.865423 8.648062 1.082437 3.409922 41 H 3.839268 2.163322 8.901976 3.399832 1.083110 42 H 3.412198 4.630583 7.092504 4.058034 5.143594 43 H 7.573335 8.317644 2.212459 8.918651 9.575192 44 H 5.568934 4.709219 8.037687 6.063549 5.263071 45 H 9.261796 9.535160 2.740523 10.628043 10.875606 46 H 7.298516 6.558596 2.673273 8.562165 7.927881 47 H 11.252501 11.157410 4.654856 12.618272 12.535432 48 H 9.719262 8.765246 4.630853 10.953043 10.098916 21 22 23 24 25 21 C 0.000000 22 C 6.888663 0.000000 23 C 4.790977 8.844698 0.000000 24 C 7.845061 2.538085 9.783494 0.000000 25 C 2.091374 7.715873 5.336128 8.016772 0.000000 26 C 8.967253 3.031261 11.090648 1.400526 9.216185 27 C 7.918493 3.764189 9.721667 1.400275 7.728991 28 C 9.998573 4.411571 12.189000 2.421715 10.035978 29 C 9.066282 4.947121 10.951859 2.422023 8.684265 30 C 10.044215 5.208369 12.127547 2.794301 9.795733 31 C 11.276519 6.619625 13.399112 4.229510 10.876620 32 H 4.832542 4.221222 4.847391 5.693945 5.970457 33 H 3.239447 3.841399 6.110363 4.619035 3.884623 34 H 2.644586 4.519865 5.146404 5.959060 4.136287 35 H 6.342296 4.880726 5.734919 4.917747 6.512326 36 H 6.018401 5.792058 4.337387 6.412760 6.494575 37 H 6.909886 4.657586 5.955837 5.392566 7.551182 38 H 3.703703 5.655173 5.087498 5.588439 3.183531 39 H 4.593020 7.261237 3.369169 7.389216 4.180011 40 H 4.721260 8.517001 2.161374 9.974330 6.026501 41 H 5.580742 9.420700 2.144213 9.811574 5.305974 42 H 1.080337 6.937180 4.872699 8.216332 3.150718 43 H 7.627875 1.079883 9.814980 2.943105 8.520559 44 H 3.135626 8.552727 5.899520 8.606545 1.080416 45 H 9.179880 2.743644 11.344559 2.162252 9.653562 46 H 7.232372 4.026461 8.807516 2.146549 6.924491 47 H 10.896658 5.074466 13.184474 3.404361 10.996272 48 H 9.336422 5.885585 11.093041 3.404981 8.717138 26 27 28 29 30 26 C 0.000000 27 C 2.413567 0.000000 28 C 1.385483 2.788346 0.000000 29 C 2.788667 1.385939 2.426109 0.000000 30 C 2.408179 2.407902 1.399907 1.399299 0.000000 31 C 3.720055 3.720358 2.454046 2.454166 1.435210 32 H 6.804452 6.148606 8.074144 7.527127 8.390977 33 H 5.755742 4.834449 6.831294 6.072541 6.967931 34 H 7.022698 6.367428 8.230603 7.677291 8.519770 35 H 6.214205 4.757643 7.164807 5.938565 7.047355 36 H 7.671568 6.419390 8.739944 7.658182 8.735348 37 H 6.495199 5.649261 7.608605 6.896202 7.784736 38 H 6.946037 5.180373 7.788064 6.256506 7.489627 39 H 8.782119 6.970620 9.662911 8.043308 9.335717 40 H 11.151339 10.208391 12.382010 11.536147 12.559415 41 H 11.193439 9.448422 12.121964 10.523427 11.818495 42 H 9.270405 8.455397 10.383906 9.660838 10.562036 43 H 2.928791 4.300689 4.257728 5.301357 5.283718 44 H 9.809587 8.168390 10.522051 9.004646 10.155106 45 H 1.084271 3.402097 2.131628 3.872778 3.385065 46 H 3.392195 1.083449 3.871742 2.146066 3.393341 47 H 2.146714 3.872303 1.083973 3.408088 2.157606 48 H 3.872733 2.147701 3.408058 1.084074 2.156779 31 32 33 34 35 31 C 0.000000 32 H 9.797633 0.000000 33 H 8.282478 3.311421 0.000000 34 H 9.884219 2.593945 1.778287 0.000000 35 H 8.296527 3.058431 4.283870 4.731346 0.000000 36 H 10.022843 2.492669 4.743907 4.530650 1.775887 37 H 9.103407 2.474420 4.898334 4.857175 1.774394 38 H 8.656741 4.035004 2.572086 3.478837 3.481380 39 H 10.485986 4.307807 4.507763 4.616801 3.520409 40 H 13.918814 4.512189 6.141691 4.678453 6.461109 41 H 12.963615 5.798347 6.570846 6.157138 5.546268 42 H 11.842583 4.756406 3.632857 2.540908 6.741424 43 H 6.623718 5.156483 4.671705 5.294036 5.938844 44 H 11.140837 6.907501 4.774852 5.187963 7.119083 45 H 4.583614 6.829557 6.007584 7.073359 6.648846 46 H 4.597400 5.588509 4.293410 5.834999 3.952260 47 H 2.675887 8.948294 7.744128 9.087226 8.166230 48 H 2.675774 8.058887 6.525514 8.181975 6.181729 36 37 38 39 40 36 H 0.000000 37 H 1.772372 0.000000 38 H 3.980304 4.815681 0.000000 39 H 3.153566 4.692202 2.393196 0.000000 40 H 4.969610 6.178987 6.023255 4.948342 0.000000 41 H 4.521017 6.287635 4.733566 2.494014 4.298013 42 H 6.244491 7.042491 4.521271 5.251356 4.317415 43 H 6.830630 5.624196 6.643611 8.319020 9.356838 44 H 7.182294 8.307216 3.707493 4.554570 6.825526 45 H 7.953725 6.661224 7.496739 9.294111 11.202026 46 H 5.625171 5.091012 4.224819 5.943957 9.441925 47 H 9.709134 8.496421 8.833355 10.723704 13.291561 48 H 7.926731 7.341463 6.313633 8.008519 11.865094 41 42 43 44 45 41 H 0.000000 42 H 6.038404 0.000000 43 H 10.463888 7.608491 0.000000 44 H 5.536409 4.166612 9.360387 0.000000 45 H 11.637494 9.361180 2.292701 10.328660 0.000000 46 H 8.425163 7.838072 4.767725 7.333964 4.294924 47 H 13.175085 11.235474 4.713909 11.492487 2.454647 48 H 10.458633 10.024269 6.317636 8.914629 4.956816 46 47 48 46 H 0.000000 47 H 4.955703 0.000000 48 H 2.478154 4.303132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2834085 0.0627041 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9325698368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8904505486 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.000007 0.000102 -0.000083 Rot= 1.000000 0.000004 -0.000005 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1681. 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 2047. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2802 2613. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600436 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 0.000010764 -0.000000801 0.000033937 2 9 0.000008610 0.000003614 -0.000009187 3 9 0.000006469 -0.000001396 -0.000001151 4 8 0.000014527 -0.000029858 -0.000009665 5 7 -0.000017203 -0.000036115 -0.000071032 6 7 0.000007559 0.000004155 -0.000046510 7 7 0.000020189 -0.000000569 0.000041645 8 7 -0.000078491 0.000043151 0.000013149 9 7 0.000046755 0.000008249 -0.000006553 10 6 0.000021498 0.000026174 -0.000030066 11 6 -0.000008461 -0.000018749 0.000015413 12 6 0.000014023 -0.000012590 0.000027635 13 6 0.000000409 -0.000008475 0.000054003 14 6 -0.000000764 0.000005048 0.000008650 15 6 -0.000006017 0.000008829 -0.000022628 16 6 -0.000003381 0.000005872 -0.000019093 17 6 -0.000014668 -0.000007110 -0.000017943 18 6 0.000003619 -0.000012363 0.000003427 19 6 0.000014914 -0.000005391 0.000015371 20 6 0.000017580 0.000013976 -0.000007912 21 6 0.000040011 0.000059747 0.000005031 22 6 -0.000018511 -0.000002912 -0.000006814 23 6 -0.000023508 0.000003583 0.000005068 24 6 -0.000015774 0.000019782 0.000006164 25 6 0.000006807 -0.000038557 0.000036915 26 6 -0.000001710 -0.000027690 0.000025172 27 6 0.000003671 0.000001267 0.000004059 28 6 0.000040825 0.000007394 0.000002337 29 6 -0.000012746 0.000018151 -0.000038690 30 6 0.000011646 -0.000011005 0.000023005 31 6 -0.000074012 -0.000005398 -0.000000299 32 1 -0.000004451 0.000013154 -0.000014824 33 1 -0.000004902 -0.000005198 0.000011048 34 1 0.000000455 -0.000010176 0.000005734 35 1 0.000004107 0.000002597 -0.000014264 36 1 0.000006550 0.000002726 0.000000977 37 1 -0.000001942 0.000003473 -0.000000272 38 1 -0.000003328 0.000005195 0.000004489 39 1 -0.000011542 0.000000760 -0.000002388 40 1 -0.000002355 -0.000000787 0.000000739 41 1 -0.000000212 0.000003515 -0.000002637 42 1 0.000008043 -0.000013780 -0.000010662 43 1 -0.000000846 -0.000005416 -0.000000956 44 1 0.000000949 -0.000004851 0.000010733 45 1 0.000001157 0.000000131 -0.000018957 46 1 0.000003261 0.000003484 -0.000002520 47 1 -0.000006189 -0.000003793 -0.000002822 48 1 -0.000003384 -0.000001045 0.000003143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078491 RMS 0.000019970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067904 RMS 0.000012737 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= -4.65D-07 DEPred=-5.71D-07 R= 8.14D-01 Trust test= 8.14D-01 RLast= 4.36D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00285 0.00374 0.00528 0.00676 0.00746 Eigenvalues --- 0.00935 0.01075 0.01248 0.01490 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 --- 0.02644 0.02663 0.03782 0.04900 0.05013 Eigenvalues --- 0.05417 0.05611 0.05680 0.05729 0.05989 Eigenvalues --- 0.06694 0.07411 0.08291 0.09235 0.12708 Eigenvalues --- 0.14680 0.15886 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16025 0.16056 0.16070 0.16148 0.16969 Eigenvalues --- 0.17476 0.19114 0.19893 0.21982 0.22313 Eigenvalues --- 0.22467 0.22760 0.23219 0.23543 0.24056 Eigenvalues --- 0.24092 0.24446 0.24894 0.24941 0.24999 Eigenvalues --- 0.25034 0.25109 0.25352 0.25864 0.26633 Eigenvalues --- 0.27465 0.28202 0.28509 0.29003 0.29492 Eigenvalues --- 0.30792 0.31636 0.32721 0.34017 0.34492 Eigenvalues --- 0.34525 0.34594 0.34611 0.34957 0.35193 Eigenvalues --- 0.35338 0.35483 0.35490 0.35560 0.35613 Eigenvalues --- 0.35642 0.35704 0.35748 0.35952 0.36042 Eigenvalues --- 0.36677 0.38999 0.40263 0.41956 0.42546 Eigenvalues --- 0.43097 0.43330 0.44603 0.45944 0.46228 Eigenvalues --- 0.46741 0.46988 0.47422 0.47671 0.47708 Eigenvalues --- 0.47928 0.48202 0.48664 0.49553 0.52454 Eigenvalues --- 0.53130 0.53306 0.54903 0.56303 0.60815 Eigenvalues --- 0.61723 0.65493 1.28643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.85054523D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20704 0.04976 0.12437 -0.19984 -0.12686 RFO-DIIS coefs: -0.07420 0.01917 -0.00028 0.00084 Iteration 1 RMS(Cart)= 0.00145379 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29758 0.00003 -0.00008 0.00007 -0.00001 3.29757 R2 3.24200 -0.00002 0.00014 -0.00013 0.00001 3.24202 R3 2.55540 -0.00001 0.00002 -0.00004 -0.00002 2.55538 R4 2.53431 -0.00001 -0.00007 0.00005 -0.00002 2.53429 R5 2.65833 0.00000 0.00003 -0.00001 0.00002 2.65835 R6 1.83769 0.00000 0.00003 -0.00001 0.00002 1.83772 R7 2.55779 -0.00005 0.00013 -0.00018 -0.00005 2.55775 R8 2.73934 0.00002 -0.00002 0.00005 0.00003 2.73937 R9 2.53316 0.00002 -0.00004 0.00005 0.00001 2.53318 R10 2.45170 0.00002 -0.00005 0.00007 0.00002 2.45172 R11 2.60643 0.00001 -0.00008 0.00005 -0.00003 2.60640 R12 2.49800 0.00001 -0.00001 0.00002 0.00002 2.49801 R13 2.50118 0.00001 -0.00002 0.00001 -0.00001 2.50117 R14 2.56121 0.00001 -0.00009 0.00006 -0.00003 2.56119 R15 2.19203 0.00005 -0.00005 0.00005 0.00001 2.19204 R16 2.94493 -0.00002 0.00015 -0.00017 -0.00003 2.94490 R17 2.92718 0.00002 -0.00001 0.00006 0.00004 2.92722 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 2.84885 -0.00002 0.00007 -0.00007 -0.00001 2.84884 R21 2.06620 -0.00001 0.00006 -0.00008 -0.00001 2.06619 R22 2.06293 -0.00001 0.00001 -0.00001 -0.00000 2.06292 R23 2.05790 0.00001 0.00001 -0.00001 -0.00000 2.05790 R24 2.63412 -0.00002 0.00002 0.00001 0.00002 2.63415 R25 2.63582 0.00003 -0.00008 0.00008 -0.00001 2.63581 R26 2.06079 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 2.61513 -0.00001 -0.00003 -0.00001 -0.00004 2.61510 R30 2.62810 -0.00001 0.00004 -0.00002 0.00001 2.62811 R31 2.04653 -0.00001 0.00001 -0.00001 -0.00000 2.04653 R32 2.58428 0.00000 -0.00001 0.00001 0.00001 2.58429 R33 2.78876 -0.00001 0.00003 -0.00002 0.00001 2.78877 R34 2.61909 0.00001 0.00004 0.00000 0.00004 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 2.04068 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64661 0.00002 -0.00007 0.00008 0.00001 2.64662 R41 2.64614 0.00001 0.00001 0.00003 0.00004 2.64617 R42 2.04169 -0.00001 0.00003 -0.00004 -0.00001 2.04168 R43 2.61818 0.00002 -0.00005 0.00004 -0.00001 2.61817 R44 2.04898 -0.00002 0.00007 -0.00007 -0.00001 2.04897 R45 2.61905 -0.00001 -0.00000 -0.00002 -0.00002 2.61902 R46 2.04742 -0.00000 0.00001 -0.00002 -0.00001 2.04742 R47 2.64544 0.00001 -0.00000 0.00003 0.00003 2.64547 R48 2.04841 -0.00001 0.00003 -0.00002 0.00000 2.04842 R49 2.64429 0.00002 -0.00004 0.00006 0.00002 2.64431 R50 2.04860 -0.00000 0.00003 -0.00002 0.00001 2.04861 R51 2.71215 -0.00002 0.00005 -0.00008 -0.00003 2.71212 A1 1.56203 -0.00001 0.00006 -0.00007 -0.00001 1.56202 A2 1.87506 -0.00001 0.00008 -0.00020 -0.00012 1.87494 A3 2.09740 0.00002 0.00014 -0.00000 0.00014 2.09754 A4 1.91104 -0.00001 -0.00006 0.00005 -0.00002 1.91102 A5 2.26765 -0.00001 -0.00001 0.00000 -0.00000 2.26764 A6 1.95241 -0.00003 0.00012 -0.00016 -0.00004 1.95237 A7 1.79221 -0.00001 0.00026 -0.00028 -0.00003 1.79219 A8 1.79140 -0.00007 0.00042 -0.00050 -0.00008 1.79132 A9 1.87550 -0.00001 0.00019 -0.00020 -0.00001 1.87549 A10 1.90147 0.00003 -0.00001 0.00013 0.00012 1.90159 A11 1.92923 0.00001 0.00007 0.00006 0.00013 1.92936 A12 1.92517 -0.00002 0.00014 -0.00025 -0.00011 1.92507 A13 1.91093 0.00000 -0.00017 0.00007 -0.00011 1.91082 A14 1.92108 -0.00001 -0.00021 0.00019 -0.00002 1.92106 A15 1.94498 0.00002 -0.00008 0.00010 0.00003 1.94501 A16 1.96074 -0.00001 0.00016 -0.00019 -0.00003 1.96071 A17 1.85619 -0.00001 0.00002 -0.00009 -0.00007 1.85612 A18 1.92598 -0.00001 0.00007 -0.00004 0.00003 1.92601 A19 1.89805 -0.00000 -0.00003 0.00007 0.00004 1.89809 A20 1.87421 0.00001 -0.00015 0.00015 -0.00000 1.87421 A21 1.93202 0.00003 0.00005 0.00004 0.00009 1.93211 A22 1.89675 -0.00000 0.00013 -0.00003 0.00010 1.89685 A23 1.87801 -0.00001 -0.00015 0.00004 -0.00011 1.87790 A24 1.90037 -0.00000 -0.00003 0.00006 0.00003 1.90040 A25 1.94876 -0.00001 -0.00008 -0.00001 -0.00009 1.94867 A26 1.90713 0.00000 0.00008 -0.00011 -0.00003 1.90711 A27 2.14464 -0.00002 -0.00022 0.00012 -0.00009 2.14455 A28 2.10704 0.00003 0.00013 -0.00005 0.00009 2.10713 A29 2.03148 -0.00001 0.00008 -0.00008 0.00001 2.03149 A30 1.92570 0.00001 -0.00019 0.00019 0.00000 1.92570 A31 1.92861 -0.00000 0.00002 -0.00003 -0.00002 1.92860 A32 1.91852 -0.00001 0.00006 -0.00009 -0.00002 1.91850 A33 1.90019 -0.00000 0.00005 -0.00004 0.00001 1.90020 A34 1.89797 0.00000 0.00003 -0.00001 0.00003 1.89799 A35 1.89218 0.00000 0.00003 -0.00003 0.00000 1.89219 A36 1.98571 0.00002 -0.00008 0.00011 0.00003 1.98574 A37 2.11345 -0.00002 0.00011 -0.00011 -0.00000 2.11344 A38 2.18399 0.00000 -0.00003 -0.00000 -0.00003 2.18396 A39 2.08227 -0.00002 -0.00004 0.00001 -0.00002 2.08224 A40 2.04237 0.00001 0.00011 -0.00008 0.00003 2.04240 A41 2.15853 0.00002 -0.00007 0.00007 -0.00001 2.15852 A42 2.13255 0.00000 -0.00004 0.00004 0.00000 2.13255 A43 2.06014 0.00001 -0.00007 0.00007 0.00001 2.06015 A44 2.09047 -0.00001 0.00010 -0.00012 -0.00001 2.09045 A45 2.00364 0.00001 0.00000 0.00004 0.00004 2.00369 A46 2.07378 -0.00000 0.00003 0.00001 0.00004 2.07382 A47 2.20568 -0.00001 -0.00003 -0.00005 -0.00008 2.20560 A48 2.04654 -0.00000 0.00004 -0.00003 0.00001 2.04655 A49 2.11166 0.00000 0.00003 0.00000 0.00003 2.11169 A50 2.12498 0.00000 -0.00007 0.00003 -0.00004 2.12494 A51 2.06629 -0.00000 0.00001 -0.00002 -0.00001 2.06629 A52 2.12003 -0.00000 0.00003 -0.00003 0.00001 2.12004 A53 2.09686 0.00000 -0.00005 0.00005 0.00000 2.09686 A54 1.92746 0.00004 -0.00020 0.00027 0.00006 1.92752 A55 2.14161 -0.00004 0.00018 -0.00021 -0.00003 2.14159 A56 2.21408 -0.00001 0.00002 -0.00005 -0.00003 2.21405 A57 1.92095 0.00001 -0.00009 0.00008 -0.00002 1.92094 A58 2.11071 -0.00001 0.00017 -0.00011 0.00006 2.11077 A59 2.25143 -0.00000 -0.00008 0.00004 -0.00005 2.25139 A60 2.06822 0.00001 -0.00003 0.00002 -0.00001 2.06821 A61 2.08399 -0.00000 0.00005 -0.00003 0.00002 2.08401 A62 2.13097 -0.00000 -0.00002 0.00001 -0.00000 2.13097 A63 2.12100 0.00000 -0.00003 -0.00001 -0.00004 2.12096 A64 2.08480 -0.00001 -0.00001 -0.00000 -0.00001 2.08479 A65 2.07739 0.00001 0.00004 0.00002 0.00005 2.07744 A66 2.00252 0.00004 -0.00041 0.00048 0.00007 2.00259 A67 2.12374 -0.00002 0.00019 -0.00025 -0.00006 2.12367 A68 2.15692 -0.00002 0.00022 -0.00023 -0.00001 2.15691 A69 2.10732 -0.00001 -0.00002 -0.00001 -0.00003 2.10729 A70 2.10189 0.00000 -0.00007 0.00005 -0.00002 2.10187 A71 2.07391 0.00000 0.00009 -0.00004 0.00005 2.07396 A72 2.10751 0.00001 -0.00008 0.00006 -0.00002 2.10748 A73 2.07770 0.00000 -0.00007 0.00007 0.00000 2.07770 A74 2.09798 -0.00001 0.00014 -0.00013 0.00002 2.09800 A75 2.08859 -0.00001 0.00006 -0.00008 -0.00002 2.08857 A76 2.09901 0.00000 0.00005 -0.00003 0.00002 2.09903 A77 2.09556 0.00001 -0.00011 0.00012 0.00001 2.09557 A78 2.08839 -0.00001 0.00009 -0.00012 -0.00003 2.08836 A79 2.09983 0.00000 0.00000 0.00000 0.00001 2.09983 A80 2.09497 0.00001 -0.00010 0.00012 0.00002 2.09499 A81 2.09715 0.00002 -0.00009 0.00014 0.00005 2.09720 A82 2.09256 -0.00001 0.00003 -0.00006 -0.00003 2.09253 A83 2.09347 -0.00002 0.00007 -0.00008 -0.00002 2.09345 A84 3.14196 -0.00004 0.00008 -0.00049 -0.00041 3.14155 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 3.13909 -0.00000 -0.00002 -0.00010 -0.00013 3.13897 D3 -0.00533 0.00000 0.00017 -0.00003 0.00014 -0.00519 D4 3.12291 0.00000 -0.00007 0.00002 -0.00005 3.12287 D5 -2.84270 0.00001 -0.00122 0.00032 -0.00091 -2.84360 D6 -0.75688 -0.00001 -0.00095 -0.00003 -0.00097 -0.75785 D7 1.35614 0.00000 -0.00117 0.00033 -0.00084 1.35530 D8 3.03640 -0.00000 0.00050 -0.00001 0.00050 3.03690 D9 0.01022 -0.00001 -0.00007 -0.00041 -0.00048 0.00974 D10 -1.02817 -0.00001 0.00083 -0.00046 0.00037 -1.02780 D11 1.05804 -0.00000 0.00090 -0.00038 0.00052 1.05856 D12 3.12121 -0.00001 0.00099 -0.00050 0.00049 3.12170 D13 1.97139 0.00000 0.00153 0.00003 0.00157 1.97295 D14 -2.22559 0.00001 0.00161 0.00012 0.00172 -2.22387 D15 -0.16241 0.00001 0.00170 -0.00001 0.00169 -0.16073 D16 -0.01647 0.00002 0.00009 0.00047 0.00057 -0.01590 D17 3.13222 0.00000 -0.00002 0.00012 0.00009 3.13231 D18 -3.02787 0.00000 -0.00056 0.00002 -0.00054 -3.02842 D19 0.12082 -0.00002 -0.00068 -0.00033 -0.00102 0.11980 D20 -0.00643 0.00000 -0.00019 0.00031 0.00012 -0.00631 D21 -3.13814 0.00000 -0.00015 0.00025 0.00009 -3.13805 D22 0.00220 0.00000 0.00033 -0.00034 -0.00001 0.00219 D23 -3.12682 0.00000 0.00019 -0.00009 0.00010 -3.12672 D24 -0.00095 0.00001 0.00003 0.00022 0.00025 -0.00070 D25 3.13532 0.00001 0.00004 0.00018 0.00022 3.13554 D26 0.01469 -0.00001 -0.00007 -0.00031 -0.00038 0.01431 D27 -3.13436 0.00000 0.00006 0.00006 0.00011 -3.13425 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 -0.92153 0.00001 0.00035 0.00006 0.00041 -0.92111 D31 1.25010 0.00001 0.00051 -0.00005 0.00045 1.25055 D32 -2.98741 0.00000 0.00042 -0.00003 0.00039 -2.98702 D33 -2.99214 -0.00001 0.00017 0.00016 0.00033 -2.99181 D34 -0.82052 -0.00001 0.00032 0.00005 0.00037 -0.82015 D35 1.22516 -0.00001 0.00024 0.00008 0.00031 1.22547 D36 1.17448 0.00001 0.00045 0.00005 0.00050 1.17498 D37 -2.93708 0.00001 0.00061 -0.00006 0.00054 -2.93654 D38 -0.89141 0.00001 0.00052 -0.00004 0.00048 -0.89092 D39 1.23000 0.00001 0.00010 0.00020 0.00029 1.23030 D40 -0.85403 0.00000 -0.00008 0.00017 0.00009 -0.85394 D41 -2.96129 0.00001 -0.00011 0.00027 0.00016 -2.96113 D42 -2.99850 0.00001 0.00041 -0.00012 0.00029 -2.99821 D43 1.20065 -0.00000 0.00024 -0.00014 0.00009 1.20074 D44 -0.90662 0.00001 0.00020 -0.00004 0.00016 -0.90646 D45 -0.88799 -0.00001 0.00015 -0.00008 0.00007 -0.88792 D46 -2.97203 -0.00002 -0.00002 -0.00010 -0.00013 -2.97215 D47 1.20390 -0.00001 -0.00006 -0.00000 -0.00006 1.20384 D48 -3.07193 -0.00001 0.00049 -0.00019 0.00030 -3.07163 D49 0.06295 -0.00001 0.00043 -0.00006 0.00036 0.06332 D50 1.14844 -0.00000 0.00032 -0.00002 0.00030 1.14874 D51 -1.99987 -0.00000 0.00026 0.00011 0.00036 -1.99951 D52 -0.97060 0.00003 0.00039 0.00013 0.00052 -0.97008 D53 2.16428 0.00003 0.00032 0.00026 0.00058 2.16486 D54 1.11855 -0.00000 0.00046 -0.00019 0.00027 1.11882 D55 -0.98379 -0.00000 0.00051 -0.00025 0.00026 -0.98353 D56 -3.07155 -0.00000 0.00042 -0.00013 0.00029 -3.07126 D57 -1.07249 0.00000 0.00026 0.00000 0.00026 -1.07223 D58 3.10835 0.00000 0.00031 -0.00005 0.00026 3.10861 D59 1.02060 0.00001 0.00022 0.00006 0.00028 1.02088 D60 -3.12403 -0.00000 0.00042 -0.00020 0.00022 -3.12381 D61 1.05681 -0.00000 0.00047 -0.00025 0.00022 1.05703 D62 -1.03094 -0.00000 0.00038 -0.00014 0.00024 -1.03071 D63 1.92902 -0.00001 0.00025 0.00005 0.00031 1.92933 D64 -1.22313 -0.00001 0.00021 0.00012 0.00034 -1.22280 D65 -2.17207 0.00000 0.00032 0.00002 0.00035 -2.17173 D66 0.95896 0.00000 0.00028 0.00009 0.00037 0.95933 D67 -0.10589 0.00001 0.00024 0.00017 0.00041 -0.10548 D68 3.02515 0.00001 0.00019 0.00024 0.00044 3.02558 D69 -0.00462 0.00000 -0.00015 0.00008 -0.00007 -0.00469 D70 3.13068 0.00000 -0.00007 0.00007 -0.00000 3.13068 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 -3.13262 -0.00000 -0.00001 0.00002 0.00001 -3.13261 D74 0.01645 -0.00000 0.00007 -0.00007 0.00001 0.01646 D75 0.00267 0.00000 -0.00007 0.00014 0.00007 0.00275 D76 -3.13144 0.00000 0.00001 0.00005 0.00007 -3.13137 D77 3.13831 -0.00000 0.00012 -0.00005 0.00007 3.13838 D78 -0.00174 -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 -3.13719 D81 0.00053 -0.00000 0.00011 -0.00013 -0.00002 0.00051 D82 -3.14081 0.00000 -0.00003 0.00002 -0.00000 -3.14081 D83 3.13452 -0.00000 0.00002 -0.00005 -0.00002 3.13450 D84 -0.00683 0.00000 -0.00011 0.00011 0.00000 -0.00682 D85 0.00303 -0.00000 -0.00031 0.00021 -0.00010 0.00293 D86 -3.12383 0.00000 -0.00006 0.00015 0.00010 -3.12373 D87 3.13094 -0.00000 -0.00016 -0.00006 -0.00023 3.13071 D88 0.00408 -0.00000 0.00009 -0.00012 -0.00002 0.00405 D89 -2.93299 0.00001 0.00111 0.00050 0.00161 -2.93138 D90 0.21043 0.00001 0.00139 0.00016 0.00155 0.21198 D91 0.22279 0.00001 0.00096 0.00078 0.00173 0.22452 D92 -2.91698 0.00001 0.00123 0.00044 0.00167 -2.91531 D93 -3.14117 -0.00000 0.00012 -0.00016 -0.00004 -3.14120 D94 0.00066 0.00000 -0.00001 0.00005 0.00004 0.00071 D95 -0.00113 -0.00000 0.00016 -0.00018 -0.00002 -0.00115 D96 3.14070 -0.00000 0.00003 0.00003 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 -0.00230 0.00000 -0.00006 0.00009 0.00003 -0.00227 D100 3.13906 -0.00000 0.00007 -0.00012 -0.00006 3.13900 D101 -3.13074 -0.00000 0.00029 -0.00023 0.00006 -3.13068 D102 0.02366 -0.00000 0.00033 -0.00019 0.00013 0.02379 D103 0.00903 0.00000 0.00001 0.00011 0.00012 0.00915 D104 -3.11975 0.00000 0.00005 0.00014 0.00019 -3.11956 D105 3.13284 0.00000 -0.00029 0.00025 -0.00004 3.13280 D106 -0.00620 0.00000 -0.00029 0.00025 -0.00004 -0.00624 D107 -0.00698 -0.00000 -0.00002 -0.00008 -0.00010 -0.00707 D108 3.13717 -0.00000 -0.00002 -0.00007 -0.00009 3.13708 D109 -0.00502 -0.00000 0.00002 -0.00008 -0.00006 -0.00508 D110 -3.14017 0.00000 -0.00002 0.00003 0.00000 -3.14017 D111 3.12396 -0.00000 -0.00002 -0.00011 -0.00013 3.12383 D112 -0.01119 -0.00000 -0.00006 -0.00001 -0.00007 -0.01126 D113 0.00095 0.00000 -0.00001 0.00003 0.00002 0.00097 D114 -3.13858 -0.00000 0.00008 -0.00005 0.00002 -3.13855 D115 3.13996 0.00000 -0.00001 0.00002 0.00001 3.13997 D116 0.00043 -0.00000 0.00008 -0.00006 0.00002 0.00045 D117 -0.00114 0.00000 -0.00006 0.00003 -0.00003 -0.00116 D118 -3.14000 0.00000 -0.00012 0.00011 -0.00001 -3.14001 D119 3.13402 -0.00000 -0.00001 -0.00008 -0.00009 3.13394 D120 -0.00483 -0.00000 -0.00007 -0.00000 -0.00007 -0.00491 D121 0.00316 0.00000 0.00005 -0.00000 0.00005 0.00321 D122 -3.14117 -0.00000 0.00011 -0.00008 0.00003 -3.14114 D123 -3.14049 0.00000 -0.00004 0.00008 0.00004 -3.14045 D124 -0.00163 0.00000 0.00003 -0.00000 0.00003 -0.00161 Item Value Threshold Converged? Maximum Force 0.000068 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.007690 0.000006 NO RMS Displacement 0.001454 0.000004 NO Predicted change in Energy=-1.709481D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763039 -1.701456 2.595787 2 9 0 -3.549499 -1.001344 1.765983 3 9 0 -6.991816 -0.955717 -1.399318 4 8 0 -0.814646 0.237558 -1.265115 5 7 0 -2.119601 2.018903 0.702104 6 7 0 1.555946 -1.052667 0.249726 7 7 0 -1.849550 2.726211 -0.419837 8 7 0 -3.659980 3.571084 0.625334 9 7 0 8.633579 0.988901 -1.671160 10 6 0 -1.514130 -0.222072 -0.134465 11 6 0 -0.878522 -1.580733 0.288111 12 6 0 -1.367429 0.817230 1.004742 13 6 0 -2.998701 -0.432682 -0.467848 14 6 0 -0.818445 -2.560840 -0.888042 15 6 0 0.489587 -1.408449 0.897438 16 6 0 -3.942924 -0.806580 0.486973 17 6 0 -3.470888 -0.246055 -1.766967 18 6 0 2.659129 -0.984303 1.074731 19 6 0 -5.286009 -0.988656 0.207670 20 6 0 -4.810077 -0.418117 -2.100312 21 6 0 -3.204552 2.528729 1.302021 22 6 0 2.417534 -1.300591 2.383080 23 6 0 -5.695334 -0.786485 -1.100968 24 6 0 3.954282 -0.574289 0.498262 25 6 0 -2.800429 3.644483 -0.419980 26 6 0 5.151767 -0.721397 1.209512 27 6 0 3.991533 -0.023009 -0.788411 28 6 0 6.357215 -0.319084 0.657615 29 6 0 5.191649 0.380807 -1.351835 30 6 0 6.380133 0.235190 -0.627702 31 6 0 7.626362 0.651788 -1.204884 32 1 0 -1.529989 -1.998217 1.060626 33 1 0 -0.313303 1.081356 1.108470 34 1 0 -1.735522 0.428531 1.953074 35 1 0 -0.159565 -2.177202 -1.667751 36 1 0 -1.814487 -2.713220 -1.310395 37 1 0 -0.436020 -3.526347 -0.548863 38 1 0 -1.012951 1.184320 -1.365268 39 1 0 -2.758089 0.035395 -2.532173 40 1 0 -5.982914 -1.275791 0.984559 41 1 0 -5.164058 -0.270779 -3.113291 42 1 0 -3.613846 2.119210 2.214099 43 1 0 3.102325 -1.307859 3.218040 44 1 0 -2.868372 4.390753 -1.198282 45 1 0 5.151775 -1.164267 2.199210 46 1 0 3.065824 0.086999 -1.340511 47 1 0 7.279658 -0.437735 1.214412 48 1 0 5.211911 0.809311 -2.347426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447102 0.000000 3 F 8.755271 4.676619 0.000000 4 O 4.599503 4.266363 6.292801 0.000000 5 N 5.073137 3.506898 6.082995 2.957372 0.000000 6 N 2.560006 5.326091 8.705917 3.095018 4.811324 7 N 5.960188 4.643522 6.399912 2.824697 1.353501 8 N 7.158594 4.713850 5.974301 4.773062 2.188134 9 N 9.348275 12.814149 15.748283 9.486745 11.060025 10 C 3.850760 2.891660 5.669492 1.406736 2.467470 11 C 2.834548 3.107076 6.372632 2.392232 3.830019 12 C 3.662526 2.940770 6.368405 2.407040 1.449610 13 C 5.014612 2.369970 4.133543 2.419700 2.855149 14 C 3.921313 4.115159 6.399088 2.823691 5.019523 15 C 1.744998 4.151424 7.839097 3.014465 4.311932 16 C 5.233927 1.352251 3.588326 3.734456 3.369591 17 C 6.251236 3.613638 3.610502 2.746153 3.612800 18 C 2.534379 6.247015 9.963056 4.362905 5.656356 19 C 6.542337 2.333231 2.343774 4.864749 4.394999 20 C 7.399995 4.108217 2.353804 4.134118 4.585986 21 C 5.942228 3.577102 5.812225 4.189427 1.340501 22 C 1.715601 6.006316 10.146987 5.110990 5.867735 23 C 7.497583 3.587504 1.341088 4.989662 4.889493 24 C 3.981727 7.622088 11.115906 5.148909 6.607439 25 C 7.097339 5.188762 6.299895 4.032955 2.089285 26 C 4.705657 8.723535 12.422863 6.530043 7.787137 27 C 4.969221 8.021798 11.039797 4.836786 6.613395 28 C 6.079660 9.991844 13.521572 7.445961 8.793439 29 C 6.287458 9.382900 12.256647 6.008629 7.768938 30 C 6.759676 10.288651 13.447032 7.222959 8.786096 31 C 8.190730 11.681557 14.707584 8.451381 10.024440 32 H 2.775385 2.360023 6.080271 3.304463 4.075958 33 H 3.333867 3.904220 7.418977 2.568511 2.075293 34 H 3.345555 2.317338 6.386181 3.352793 2.059544 35 H 4.388085 4.966370 6.945771 2.534229 5.202428 36 H 4.788065 3.924906 5.468223 3.115899 5.151333 37 H 3.828418 4.629028 7.092945 3.850111 5.928672 38 H 5.212658 4.584314 6.350413 0.972478 2.489022 39 H 6.458403 4.491693 4.493341 2.328793 3.847404 40 H 6.948751 2.570497 2.608295 5.836288 5.085271 41 H 8.352897 5.191131 2.597603 4.753057 5.391531 42 H 5.822396 3.153222 5.824316 4.845727 2.128135 43 H 2.452423 6.815364 11.105660 6.150582 6.683247 44 H 8.043452 6.190760 6.754846 4.633712 3.130144 45 H 4.439239 8.713575 12.667269 7.040230 8.077549 46 H 4.898554 7.388998 10.111718 3.884121 5.898572 47 H 6.780229 10.857833 14.518088 8.492457 9.728494 48 H 7.108570 9.846874 12.367101 6.149609 8.032049 6 7 8 9 10 6 N 0.000000 7 N 5.130852 0.000000 8 N 6.980404 2.254739 0.000000 9 N 7.612535 10.699535 12.770010 0.000000 10 C 3.203570 2.980992 4.423799 10.334596 0.000000 11 C 2.491377 4.471448 5.864422 10.045985 1.558374 12 C 3.551435 2.430242 3.603256 10.354230 1.549020 13 C 4.652322 3.361763 4.202675 11.780441 1.536051 14 C 3.034277 5.406967 6.925685 10.126929 2.553760 15 C 1.297395 4.929725 6.487580 8.869588 2.546997 16 C 5.509484 4.205369 4.388979 12.886028 2.574272 17 C 5.476015 3.643879 4.508815 12.167679 2.548439 18 C 1.379246 6.027424 7.802862 6.864947 4.411263 19 C 6.842384 5.099338 4.858975 14.184346 3.864167 20 C 6.815540 4.634168 4.966447 13.523896 3.842689 21 C 6.049469 2.199960 1.323565 12.302529 3.533826 22 C 2.314087 6.502268 7.984927 7.766457 4.791577 23 C 7.380806 5.252906 5.109912 14.449736 4.328414 24 C 2.458176 6.739486 8.670481 5.389413 5.516151 25 C 6.441253 1.321891 1.355322 11.804834 4.084891 26 C 3.736423 7.972404 9.819040 4.831811 6.818342 27 C 2.840776 6.466244 8.570988 4.832369 5.547936 28 C 4.874085 8.819622 10.746100 3.509394 7.911692 29 C 4.223528 7.479842 9.614490 3.509790 6.841997 30 C 5.069638 8.600934 10.653739 2.595170 7.922862 31 C 6.470781 9.732032 11.800572 1.159975 9.244351 32 H 3.327855 4.961261 5.978583 10.940001 2.140838 33 H 2.964049 2.720538 4.199097 9.369182 2.164670 34 H 3.991129 3.305002 3.916895 10.998515 2.197753 35 H 2.807895 5.334491 7.110129 9.345780 2.829902 36 H 4.068321 5.511962 6.829741 11.090443 2.771073 37 H 3.274869 6.411645 7.883285 10.193363 3.500326 38 H 3.769821 1.992778 4.082389 9.653357 1.934940 39 H 5.247261 3.539476 4.825386 11.463883 2.713435 40 H 7.577875 5.922250 5.386767 15.027426 4.725736 41 H 7.555111 5.217528 5.567717 13.929872 4.711449 42 H 6.375446 3.227818 2.152728 12.898536 3.925069 43 H 3.356679 7.350438 8.732410 7.731374 5.807743 44 H 7.162552 2.101113 2.150367 12.003795 4.923802 45 H 4.091811 8.426967 10.126581 5.633725 7.125170 46 H 2.471321 5.654554 7.825588 5.650014 4.746161 47 H 5.836920 9.799172 11.665904 3.492122 8.899251 48 H 4.855743 7.566660 9.755775 3.492477 7.155457 11 12 13 14 15 11 C 0.000000 12 C 2.550062 0.000000 13 C 2.526787 2.528210 0.000000 14 C 1.532173 3.910929 3.075570 0.000000 15 C 1.507542 2.900633 3.870953 2.495374 0.000000 16 C 3.166926 3.088368 1.393930 3.838028 4.491979 17 C 3.567222 3.638336 1.394812 3.628524 4.912797 18 C 3.672802 4.411757 5.890236 4.293189 2.217712 19 C 4.447805 4.387689 2.448921 4.861222 5.831768 20 C 4.744825 4.797840 2.438490 4.689774 6.168768 21 C 4.829711 2.528364 3.456120 6.032710 5.414030 22 C 3.915528 4.550926 6.181962 4.770747 2.436338 23 C 5.075633 5.073133 2.792463 5.194008 6.529450 24 C 4.940960 5.523899 7.021210 5.352303 3.585983 25 C 5.612308 3.475153 4.082264 6.530955 6.171866 26 C 6.160505 6.701435 8.326285 6.589895 4.722855 27 C 5.225212 5.713132 7.009562 5.439339 4.126156 28 C 7.354195 7.815487 9.424051 7.674935 5.972713 29 C 6.586656 6.983225 8.277985 6.707430 5.510904 30 C 7.538193 7.939040 9.403942 7.726906 6.302867 31 C 8.918870 9.262727 10.705665 9.040804 7.719968 32 H 1.093381 2.820690 2.635194 2.149452 2.110247 33 H 2.842390 1.091653 3.462435 4.184115 2.624556 34 H 2.746578 1.088996 2.863245 4.224844 3.072454 35 H 2.167503 4.191394 3.541724 1.090526 2.755463 36 H 2.171124 4.245444 2.704275 1.092567 3.447566 37 H 2.163734 4.706152 4.018041 1.092472 2.726541 38 H 3.224477 2.424326 2.713532 3.780449 3.754985 39 H 3.754816 3.880073 2.130358 3.633981 4.939061 40 H 5.160703 5.067923 3.424303 5.641784 6.474447 41 H 5.625952 5.705817 3.422478 5.392631 7.024525 42 H 4.988087 2.864277 3.752786 6.272194 5.569213 43 H 4.950362 5.421567 7.181519 5.813975 3.495956 44 H 6.467419 4.458275 4.880168 7.254177 7.021302 45 H 6.339575 6.917593 8.606896 6.864770 4.846672 46 H 4.581659 5.068252 6.148989 4.722639 3.725826 47 H 8.289775 8.740195 10.415118 8.631753 6.866427 48 H 7.053491 7.384092 8.514077 7.060660 6.143936 16 17 18 19 20 16 C 0.000000 17 C 2.370074 0.000000 18 C 6.630547 6.796865 0.000000 19 C 1.383850 2.783041 7.992311 0.000000 20 C 2.756248 1.390738 8.135755 2.424626 0.000000 21 C 3.511948 4.145968 6.839285 4.231082 4.778858 22 C 6.655425 7.280690 1.367547 8.010885 8.550902 23 C 2.364932 2.384068 8.635384 1.385985 1.384942 24 C 7.900629 7.769951 1.475753 9.254141 9.142809 25 C 4.683996 4.171352 7.312086 5.295095 4.833935 26 C 9.123745 9.134307 2.510086 10.489151 10.501679 27 C 8.074416 7.529612 2.484087 9.380696 8.907611 28 C 10.313081 10.123020 3.780521 11.671138 11.503234 29 C 9.393164 8.695104 3.763696 10.681237 10.061463 30 C 10.435194 9.928349 4.269813 11.759869 11.305582 31 C 11.782937 11.147691 5.704984 13.092582 12.514452 32 H 2.751606 3.851291 4.310096 3.981763 4.821538 33 H 4.138201 4.472193 3.619867 5.461154 5.724132 34 H 2.923623 4.159960 4.698995 4.202477 5.157484 35 H 4.564564 3.834584 4.109654 5.586616 4.990867 36 H 3.375804 3.006497 5.356419 4.162945 3.855519 37 H 4.557243 4.631902 4.321804 5.525813 5.585737 38 H 3.997401 2.872070 4.913318 5.045293 4.186438 39 H 3.350821 1.082976 6.587549 3.865980 2.145421 40 H 2.151584 3.865427 8.647428 1.082441 3.409924 41 H 3.839291 2.163337 8.902298 3.399853 1.083114 42 H 3.413430 4.632905 7.090851 4.059645 5.146178 43 H 7.572684 8.317743 2.212438 8.917868 9.575104 44 H 5.568394 4.710246 8.038103 6.062978 5.263944 45 H 9.261384 9.535406 2.740460 10.627530 10.875712 46 H 7.297995 6.559069 2.673291 8.561951 7.928572 47 H 11.252180 11.157939 4.654840 12.617965 12.535927 48 H 9.718844 8.765941 4.630864 10.952969 10.099896 21 22 23 24 25 21 C 0.000000 22 C 6.887687 0.000000 23 C 4.792598 8.844293 0.000000 24 C 7.843702 2.538041 9.783540 0.000000 25 C 2.091294 7.716090 5.336450 8.016691 0.000000 26 C 8.966602 3.031297 11.090634 1.400532 9.217027 27 C 7.916118 3.764047 9.721934 1.400295 7.727677 28 C 9.997635 4.411539 12.189136 2.421696 10.036610 29 C 9.063814 4.946960 10.952256 2.422013 8.682929 30 C 10.042427 5.208227 12.127848 2.794244 9.795363 31 C 11.274582 6.619454 13.399516 4.229438 10.876133 32 H 4.832771 4.221196 4.846740 5.693948 5.970451 33 H 3.239086 3.841324 6.110378 4.617986 3.884788 34 H 2.644381 4.519142 5.146217 5.957852 4.136153 35 H 6.343286 4.880483 5.735859 4.917792 6.513303 36 H 6.019553 5.792001 4.337873 6.412875 6.495022 37 H 6.910462 4.657579 5.955841 5.393131 7.551678 38 H 3.704724 5.656246 5.087105 5.589173 3.184502 39 H 4.595333 7.261656 3.369161 7.389937 4.181945 40 H 4.721699 8.516102 2.161376 9.973788 6.025781 41 H 5.583178 9.420783 2.144213 9.812215 5.307536 42 H 1.080330 6.935498 4.874970 8.214353 3.150632 43 H 7.626745 1.079884 9.814503 2.942983 8.520762 44 H 3.135549 8.553266 5.899574 8.606887 1.080411 45 H 9.179944 2.743805 11.344323 2.162241 9.655142 46 H 7.229290 4.026267 8.807851 2.146566 6.922138 47 H 10.896157 5.074501 13.184576 3.404357 10.997450 48 H 9.333366 5.885399 11.093612 3.404984 8.714978 26 27 28 29 30 26 C 0.000000 27 C 2.413625 0.000000 28 C 1.385478 2.788387 0.000000 29 C 2.788717 1.385926 2.426166 0.000000 30 C 2.408172 2.407883 1.399923 1.399309 0.000000 31 C 3.720022 3.720320 2.454024 2.454150 1.435194 32 H 6.804286 6.148788 8.074026 7.527293 8.390982 33 H 5.755616 4.832121 6.830835 6.070286 6.966517 34 H 7.022106 6.365438 8.229796 7.675312 8.518312 35 H 6.213555 4.758719 7.164381 5.939588 7.047622 36 H 7.671114 6.420247 8.739661 7.659025 8.735616 37 H 6.494844 5.651017 7.608559 6.897919 7.785584 38 H 6.947302 5.180277 7.789200 6.256427 7.490163 39 H 8.782868 6.971479 9.663808 8.044305 9.336703 40 H 11.150744 10.207962 12.381477 11.535767 12.558956 41 H 11.194014 9.449408 12.122781 10.524636 11.819581 42 H 9.268992 8.452571 10.382195 9.657882 10.559591 43 H 2.928880 4.300370 4.257671 5.301002 5.283441 44 H 9.810922 8.167471 10.523231 9.003732 10.155250 45 H 1.084267 3.402133 2.131651 3.872824 3.385081 46 H 3.392239 1.083446 3.871779 2.146063 3.393332 47 H 2.146720 3.872346 1.083975 3.408140 2.157627 48 H 3.872788 2.147698 3.408118 1.084079 2.156805 31 32 33 34 35 31 C 0.000000 32 H 9.797644 0.000000 33 H 8.280967 3.311553 0.000000 34 H 9.882683 2.593803 1.778270 0.000000 35 H 8.296873 3.058453 4.283602 4.731159 0.000000 36 H 10.023176 2.492771 4.743761 4.530680 1.775890 37 H 9.104350 2.474348 4.898238 4.856897 1.774410 38 H 8.657196 4.034951 2.572837 3.479184 3.481321 39 H 10.487062 4.307205 4.508359 4.617103 3.520673 40 H 13.918392 4.511788 6.141335 4.677935 6.462096 41 H 12.964876 5.797593 6.571253 6.157268 5.546980 42 H 11.839977 4.756697 3.632236 2.540596 6.742402 43 H 6.623397 5.156487 4.671739 5.293388 5.938572 44 H 11.140887 6.907451 4.775102 5.187832 7.120117 45 H 4.583612 6.829188 6.008294 7.073362 6.647537 46 H 4.597379 5.588835 4.290076 5.832433 3.954343 47 H 2.675866 8.948108 7.744153 9.086777 8.165454 48 H 2.675778 8.059172 6.522669 8.179616 6.183363 36 37 38 39 40 36 H 0.000000 37 H 1.772365 0.000000 38 H 3.979483 4.815574 0.000000 39 H 3.152461 4.691645 2.393157 0.000000 40 H 4.970795 6.179354 6.022820 4.948344 0.000000 41 H 4.520573 6.287238 4.733348 2.494019 4.298017 42 H 6.245970 7.043071 4.522227 5.253733 4.318598 43 H 6.830579 5.624156 6.644785 8.319479 9.355803 44 H 7.182595 8.307740 3.708326 4.556376 6.824579 45 H 7.952697 6.659938 7.498347 9.294682 11.201299 46 H 5.626684 5.093711 4.223876 5.944803 9.441547 47 H 9.708551 8.495902 8.834771 10.724603 13.291012 48 H 7.928047 7.343833 6.313017 8.009618 11.864817 41 42 43 44 45 41 H 0.000000 42 H 6.041216 0.000000 43 H 10.463956 7.606553 0.000000 44 H 5.537807 4.166532 9.360946 0.000000 45 H 11.637757 9.360424 2.293224 10.330728 0.000000 46 H 8.426251 7.834738 4.767321 7.331930 4.294937 47 H 13.175848 11.234134 4.713995 11.494255 2.454702 48 H 10.460109 10.020845 6.317212 8.912813 4.956866 46 47 48 46 H 0.000000 47 H 4.955742 0.000000 48 H 2.478165 4.303183 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2834099 0.0627083 0.0596629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9289830842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8868658782 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.000010 0.000133 0.000106 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 737. 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 3.22D-15 for 3433. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 595. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600451 A.U. after 7 cycles NFock= 7 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 0.000018824 -0.000014351 0.000027052 2 9 -0.000000452 -0.000001652 0.000000685 3 9 -0.000001390 0.000000569 -0.000003581 4 8 -0.000028398 0.000008284 -0.000002889 5 7 0.000010227 0.000006870 -0.000022780 6 7 -0.000000341 -0.000004977 -0.000040013 7 7 -0.000008897 -0.000030153 0.000009548 8 7 -0.000042322 0.000045340 0.000024202 9 7 0.000030574 0.000015692 -0.000013841 10 6 0.000006898 0.000019171 -0.000013699 11 6 -0.000002192 -0.000013655 0.000012988 12 6 0.000007773 -0.000005182 0.000016020 13 6 0.000009183 -0.000001477 0.000053286 14 6 0.000001420 0.000011763 0.000017792 15 6 -0.000004261 0.000009002 -0.000030074 16 6 0.000006857 0.000009730 -0.000033296 17 6 -0.000011967 -0.000004269 -0.000013417 18 6 0.000021705 -0.000008907 0.000011446 19 6 -0.000005504 -0.000004483 0.000000738 20 6 0.000018997 0.000013179 -0.000009766 21 6 0.000000541 -0.000004792 -0.000007068 22 6 -0.000022091 0.000006279 -0.000010328 23 6 -0.000009474 -0.000003776 0.000021531 24 6 -0.000018974 0.000012558 -0.000003758 25 6 0.000026457 -0.000016667 0.000007205 26 6 -0.000013691 -0.000021801 0.000014337 27 6 0.000000122 -0.000009603 0.000028057 28 6 0.000043033 0.000014005 -0.000014370 29 6 -0.000004220 0.000018515 -0.000032934 30 6 -0.000001739 -0.000005262 0.000018878 31 6 -0.000037598 -0.000020061 0.000014646 32 1 -0.000002847 0.000004642 -0.000012134 33 1 -0.000005179 0.000000156 0.000001410 34 1 0.000007662 -0.000009672 0.000004551 35 1 0.000002264 0.000001511 -0.000012130 36 1 0.000002459 0.000001460 -0.000001587 37 1 0.000000319 0.000000810 -0.000001367 38 1 0.000009627 -0.000007540 0.000009439 39 1 -0.000002326 0.000004902 -0.000003500 40 1 0.000001264 0.000000107 0.000000545 41 1 0.000001513 0.000003312 0.000000383 42 1 0.000007798 -0.000016097 -0.000004683 43 1 -0.000003180 -0.000003791 -0.000000336 44 1 0.000000077 0.000000662 0.000008782 45 1 0.000001143 -0.000000070 -0.000014200 46 1 -0.000001813 0.000003846 -0.000003832 47 1 -0.000006619 -0.000002204 -0.000004602 48 1 -0.000001263 -0.000001922 0.000006662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053286 RMS 0.000014992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038296 RMS 0.000008528 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= -1.46D-07 DEPred=-1.71D-07 R= 8.57D-01 Trust test= 8.57D-01 RLast= 5.46D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00221 0.00349 0.00524 0.00692 0.00752 Eigenvalues --- 0.00937 0.01066 0.01255 0.01509 0.01599 Eigenvalues --- 0.01648 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 --- 0.02687 0.03225 0.03822 0.04900 0.05052 Eigenvalues --- 0.05422 0.05612 0.05682 0.05845 0.06239 Eigenvalues --- 0.07039 0.07570 0.08028 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 0.16214 0.17035 Eigenvalues --- 0.17541 0.19086 0.20296 0.22006 0.22326 Eigenvalues --- 0.22674 0.22943 0.23340 0.23629 0.24003 Eigenvalues --- 0.24148 0.24526 0.24893 0.24974 0.25003 Eigenvalues --- 0.25099 0.25295 0.25591 0.25866 0.26604 Eigenvalues --- 0.27522 0.28406 0.28971 0.29420 0.30335 Eigenvalues --- 0.31003 0.32115 0.32994 0.33998 0.34501 Eigenvalues --- 0.34528 0.34548 0.34634 0.34895 0.35234 Eigenvalues --- 0.35372 0.35464 0.35490 0.35522 0.35616 Eigenvalues --- 0.35672 0.35746 0.35892 0.35948 0.36044 Eigenvalues --- 0.36388 0.39424 0.40194 0.41961 0.42574 Eigenvalues --- 0.43095 0.43299 0.44950 0.45889 0.46549 Eigenvalues --- 0.46749 0.47129 0.47605 0.47687 0.47821 Eigenvalues --- 0.48171 0.48351 0.49537 0.49693 0.52511 Eigenvalues --- 0.52985 0.53895 0.54910 0.56395 0.60505 Eigenvalues --- 0.62177 0.65309 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.51842034D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24800 0.09918 -0.17245 -0.12527 -0.02886 RFO-DIIS coefs: -0.02106 -0.00776 0.00645 -0.00153 0.00329 Iteration 1 RMS(Cart)= 0.00101365 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29757 0.00002 -0.00001 0.00006 0.00005 3.29762 R2 3.24202 -0.00002 0.00006 -0.00009 -0.00003 3.24199 R3 2.55538 0.00000 0.00001 -0.00001 -0.00000 2.55538 R4 2.53429 0.00000 -0.00005 0.00003 -0.00002 2.53427 R5 2.65835 -0.00001 -0.00001 -0.00001 -0.00001 2.65833 R6 1.83772 -0.00001 0.00002 -0.00002 -0.00000 1.83771 R7 2.55775 -0.00003 0.00001 -0.00007 -0.00006 2.55769 R8 2.73937 -0.00000 -0.00001 0.00001 -0.00000 2.73937 R9 2.53318 0.00000 0.00001 -0.00001 0.00001 2.53319 R10 2.45172 0.00001 -0.00001 0.00003 0.00002 2.45174 R11 2.60640 0.00002 -0.00003 0.00004 0.00001 2.60641 R12 2.49801 0.00000 0.00001 0.00000 0.00001 2.49802 R13 2.50117 0.00002 -0.00003 0.00005 0.00002 2.50120 R14 2.56119 0.00002 -0.00003 0.00005 0.00002 2.56121 R15 2.19204 0.00004 -0.00001 0.00003 0.00002 2.19206 R16 2.94490 -0.00000 0.00006 -0.00004 0.00001 2.94491 R17 2.92722 -0.00001 0.00001 -0.00003 -0.00002 2.92720 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 2.84884 -0.00001 0.00001 -0.00003 -0.00002 2.84882 R21 2.06619 -0.00001 -0.00000 -0.00002 -0.00002 2.06617 R22 2.06292 -0.00000 0.00001 -0.00002 -0.00001 2.06292 R23 2.05790 0.00000 -0.00001 0.00001 0.00000 2.05791 R24 2.63415 -0.00002 0.00003 -0.00005 -0.00002 2.63413 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 2.62811 -0.00001 0.00001 -0.00002 -0.00001 2.62810 R31 2.04653 0.00000 0.00000 0.00000 0.00001 2.04653 R32 2.58429 -0.00000 -0.00000 -0.00000 -0.00000 2.58428 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 2.04679 R38 2.04153 -0.00000 0.00000 -0.00002 -0.00001 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R40 2.64662 0.00001 -0.00001 0.00003 0.00001 2.64664 R41 2.64617 -0.00001 0.00004 -0.00004 -0.00000 2.64617 R42 2.04168 -0.00000 0.00000 -0.00001 -0.00001 2.04168 R43 2.61817 0.00003 -0.00003 0.00006 0.00003 2.61820 R44 2.04897 -0.00001 0.00002 -0.00004 -0.00002 2.04895 R45 2.61902 0.00001 -0.00002 0.00002 -0.00001 2.61902 R46 2.04742 0.00000 -0.00001 0.00001 0.00000 2.04742 R47 2.64547 -0.00001 0.00003 -0.00002 0.00000 2.64547 R48 2.04842 -0.00001 0.00001 -0.00002 -0.00001 2.04840 R49 2.64431 0.00001 0.00000 0.00003 0.00003 2.64434 R50 2.04861 -0.00001 0.00002 -0.00003 -0.00001 2.04860 R51 2.71212 -0.00001 -0.00001 -0.00002 -0.00003 2.71210 A1 1.56202 -0.00001 0.00001 -0.00003 -0.00002 1.56199 A2 1.87494 -0.00000 -0.00004 -0.00001 -0.00006 1.87488 A3 2.09754 -0.00001 0.00008 -0.00003 0.00005 2.09759 A4 1.91102 0.00000 -0.00001 -0.00000 -0.00001 1.91102 A5 2.26764 0.00000 -0.00001 0.00002 0.00002 2.26766 A6 1.95237 -0.00002 0.00003 -0.00009 -0.00006 1.95231 A7 1.79219 -0.00000 0.00003 -0.00004 -0.00001 1.79217 A8 1.79132 -0.00004 0.00008 -0.00016 -0.00008 1.79124 A9 1.87549 0.00001 0.00001 0.00006 0.00007 1.87556 A10 1.90159 0.00000 -0.00000 0.00006 0.00006 1.90165 A11 1.92936 -0.00001 0.00005 -0.00007 -0.00002 1.92934 A12 1.92507 -0.00001 0.00001 -0.00007 -0.00005 1.92501 A13 1.91082 0.00000 -0.00004 -0.00001 -0.00006 1.91076 A14 1.92106 0.00000 -0.00003 0.00003 -0.00000 1.92106 A15 1.94501 0.00001 -0.00002 0.00007 0.00005 1.94506 A16 1.96071 0.00000 0.00001 -0.00000 0.00001 1.96072 A17 1.85612 -0.00001 -0.00001 -0.00006 -0.00007 1.85604 A18 1.92601 -0.00001 0.00002 -0.00006 -0.00003 1.92597 A19 1.89809 -0.00000 0.00003 -0.00003 0.00000 1.89809 A20 1.87421 0.00001 -0.00004 0.00008 0.00004 1.87426 A21 1.93211 -0.00003 0.00002 -0.00009 -0.00007 1.93205 A22 1.89685 0.00000 0.00009 -0.00005 0.00004 1.89689 A23 1.87790 0.00002 -0.00008 0.00013 0.00004 1.87794 A24 1.90040 0.00001 0.00001 0.00001 0.00002 1.90042 A25 1.94867 0.00000 -0.00005 0.00003 -0.00002 1.94866 A26 1.90711 -0.00001 0.00002 -0.00003 -0.00001 1.90710 A27 2.14455 0.00003 -0.00005 0.00008 0.00003 2.14458 A28 2.10713 -0.00002 0.00003 -0.00005 -0.00002 2.10711 A29 2.03149 -0.00001 0.00001 -0.00003 -0.00002 2.03147 A30 1.92570 0.00001 -0.00005 0.00008 0.00003 1.92573 A31 1.92860 -0.00000 -0.00000 -0.00001 -0.00001 1.92859 A32 1.91850 -0.00001 0.00000 -0.00004 -0.00004 1.91846 A33 1.90020 -0.00000 0.00002 -0.00002 0.00000 1.90020 A34 1.89799 -0.00000 0.00002 -0.00001 0.00002 1.89801 A35 1.89219 0.00000 0.00001 -0.00001 -0.00000 1.89218 A36 1.98574 0.00001 -0.00001 0.00005 0.00003 1.98577 A37 2.11344 -0.00002 0.00005 -0.00008 -0.00004 2.11341 A38 2.18396 0.00001 -0.00003 0.00003 0.00000 2.18396 A39 2.08224 -0.00000 0.00001 -0.00003 -0.00002 2.08223 A40 2.04240 -0.00001 0.00001 -0.00001 -0.00000 2.04240 A41 2.15852 0.00001 -0.00002 0.00004 0.00002 2.15854 A42 2.13255 0.00000 -0.00000 0.00001 0.00001 2.13256 A43 2.06015 0.00000 -0.00004 0.00005 0.00001 2.06016 A44 2.09045 -0.00001 0.00004 -0.00006 -0.00002 2.09044 A45 2.00369 0.00001 0.00001 0.00002 0.00004 2.00372 A46 2.07382 -0.00001 0.00004 -0.00003 0.00001 2.07383 A47 2.20560 0.00000 -0.00005 0.00000 -0.00004 2.20556 A48 2.04655 -0.00000 0.00002 -0.00002 0.00000 2.04655 A49 2.11169 0.00000 0.00003 -0.00001 0.00002 2.11171 A50 2.12494 0.00000 -0.00005 0.00003 -0.00002 2.12493 A51 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12004 -0.00000 0.00002 -0.00002 -0.00000 2.12004 A53 2.09686 0.00000 -0.00002 0.00003 0.00000 2.09686 A54 1.92752 0.00002 -0.00004 0.00009 0.00005 1.92757 A55 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1.05705 D62 -1.03071 -0.00000 0.00028 -0.00023 0.00005 -1.03065 D63 1.92933 -0.00000 0.00029 0.00006 0.00035 1.92968 D64 -1.22280 -0.00000 0.00031 -0.00014 0.00017 -1.22263 D65 -2.17173 0.00001 0.00029 0.00011 0.00040 -2.17133 D66 0.95933 0.00000 0.00031 -0.00009 0.00022 0.95955 D67 -0.10548 0.00000 0.00032 0.00009 0.00041 -0.10507 D68 3.02558 -0.00000 0.00035 -0.00012 0.00023 3.02581 D69 -0.00469 0.00000 -0.00006 0.00009 0.00003 -0.00465 D70 3.13068 0.00000 -0.00006 0.00018 0.00011 3.13079 D71 -3.13990 0.00000 0.00001 -0.00012 -0.00011 -3.14001 D72 -0.00453 0.00000 0.00001 -0.00004 -0.00003 -0.00457 D73 -3.13261 -0.00000 0.00003 -0.00012 -0.00009 -3.13270 D74 0.01646 -0.00000 0.00006 -0.00016 -0.00010 0.01636 D75 0.00275 0.00000 -0.00004 0.00009 0.00006 0.00280 D76 -3.13137 0.00000 -0.00001 0.00005 0.00004 -3.13133 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 -3.13719 -0.00000 0.00000 -0.00002 -0.00001 -3.13720 D81 0.00051 -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 -0.00682 0.00000 -0.00002 0.00005 0.00003 -0.00680 D85 0.00293 0.00000 -0.00002 0.00009 0.00006 0.00299 D86 -3.12373 0.00000 0.00006 0.00003 0.00009 -3.12364 D87 3.13071 0.00000 -0.00011 0.00006 -0.00005 3.13066 D88 0.00405 -0.00000 -0.00002 -0.00000 -0.00003 0.00403 D89 -2.93138 0.00001 0.00094 0.00056 0.00150 -2.92988 D90 0.21198 0.00001 0.00102 0.00035 0.00137 0.21335 D91 0.22452 0.00001 0.00103 0.00059 0.00162 0.22614 D92 -2.91531 0.00001 0.00111 0.00038 0.00149 -2.91381 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 -0.00115 -0.00000 0.00002 -0.00005 -0.00003 -0.00118 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 -0.00227 0.00000 -0.00000 0.00001 0.00001 -0.00226 D100 3.13900 -0.00000 0.00001 -0.00006 -0.00005 3.13895 D101 -3.13068 -0.00000 0.00013 -0.00016 -0.00003 -3.13071 D102 0.02379 -0.00000 0.00017 -0.00012 0.00005 0.02384 D103 0.00915 0.00000 0.00005 0.00005 0.00010 0.00925 D104 -3.11956 0.00000 0.00009 0.00009 0.00018 -3.11938 D105 3.13280 0.00000 -0.00012 0.00017 0.00005 3.13284 D106 -0.00624 0.00000 -0.00012 0.00016 0.00005 -0.00619 D107 -0.00707 -0.00000 -0.00005 -0.00003 -0.00008 -0.00715 D108 3.13708 -0.00000 -0.00004 -0.00004 -0.00008 3.13700 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 3.12383 -0.00000 -0.00005 -0.00009 -0.00014 3.12369 D112 -0.01126 -0.00000 -0.00005 -0.00001 -0.00005 -0.01131 D113 0.00097 0.00000 0.00000 0.00003 0.00003 0.00100 D114 -3.13855 -0.00000 0.00004 -0.00006 -0.00002 -3.13857 D115 3.13997 0.00000 -0.00000 0.00003 0.00003 3.14000 D116 0.00045 -0.00000 0.00004 -0.00005 -0.00001 0.00043 D117 -0.00116 0.00000 -0.00003 0.00005 0.00002 -0.00115 D118 -3.14001 0.00000 -0.00006 0.00012 0.00006 -3.13995 D119 3.13394 -0.00000 -0.00004 -0.00004 -0.00008 3.13386 D120 -0.00491 0.00000 -0.00006 0.00003 -0.00003 -0.00494 D121 0.00321 -0.00000 0.00004 -0.00003 0.00000 0.00321 D122 -3.14114 -0.00000 0.00006 -0.00011 -0.00004 -3.14118 D123 -3.14045 0.00000 -0.00000 0.00005 0.00005 -3.14040 D124 -0.00161 -0.00000 0.00002 -0.00002 0.00000 -0.00160 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.005944 0.000006 NO RMS Displacement 0.001014 0.000004 NO Predicted change in Energy=-7.046826D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763051 -1.701590 2.595822 2 9 0 -3.549569 -1.000092 1.766187 3 9 0 -6.991741 -0.956267 -1.399293 4 8 0 -0.814667 0.237323 -1.265438 5 7 0 -2.119634 2.018926 0.701621 6 7 0 1.555911 -1.052656 0.249720 7 7 0 -1.850095 2.725871 -0.420637 8 7 0 -3.659489 3.571736 0.625629 9 7 0 8.633407 0.989455 -1.670862 10 6 0 -1.514077 -0.222064 -0.134654 11 6 0 -0.878564 -1.580688 0.288208 12 6 0 -1.367308 0.817386 1.004396 13 6 0 -2.998665 -0.432711 -0.467922 14 6 0 -0.818539 -2.561096 -0.887677 15 6 0 0.489555 -1.408392 0.897485 16 6 0 -3.942949 -0.806008 0.487062 17 6 0 -3.470785 -0.246900 -1.767193 18 6 0 2.659086 -0.984339 1.074750 19 6 0 -5.286018 -0.988225 0.207815 20 6 0 -4.809959 -0.419107 -2.100502 21 6 0 -3.204021 2.529265 1.302131 22 6 0 2.417509 -1.300648 2.383095 23 6 0 -5.695288 -0.786839 -1.100973 24 6 0 3.954224 -0.574209 0.498355 25 6 0 -2.800564 3.644573 -0.420253 26 6 0 5.151918 -0.722992 1.208922 27 6 0 3.991244 -0.021255 -0.787606 28 6 0 6.357373 -0.320569 0.657082 29 6 0 5.191339 0.382668 -1.350990 30 6 0 6.380030 0.235417 -0.627501 31 6 0 7.626255 0.652053 -1.204630 32 1 0 -1.530105 -1.997899 1.060795 33 1 0 -0.313194 1.081602 1.107981 34 1 0 -1.735258 0.428765 1.952817 35 1 0 -0.159556 -2.177769 -1.667464 36 1 0 -1.814573 -2.713457 -1.310041 37 1 0 -0.436279 -3.526556 -0.548184 38 1 0 -1.013209 1.184002 -1.365879 39 1 0 -2.757942 0.034035 -2.532550 40 1 0 -5.982974 -1.274885 0.984836 41 1 0 -5.163871 -0.272412 -3.113601 42 1 0 -3.612883 2.119934 2.214480 43 1 0 3.102322 -1.307862 3.218037 44 1 0 -2.868706 4.390714 -1.198657 45 1 0 5.152065 -1.167316 2.197955 46 1 0 3.065367 0.089967 -1.339184 47 1 0 7.279987 -0.440528 1.213305 48 1 0 5.211438 0.812456 -2.346025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447368 0.000000 3 F 8.755184 4.676616 0.000000 4 O 4.599772 4.266337 6.292760 0.000000 5 N 5.073472 3.506064 6.083012 2.957426 0.000000 6 N 2.560066 5.326195 8.705796 3.095059 4.811285 7 N 5.960702 4.642544 6.399409 2.824654 1.353472 8 N 7.158806 4.713234 5.975536 4.773622 2.188184 9 N 9.348199 12.813919 15.748170 9.486632 11.059674 10 C 3.850949 2.891669 5.669495 1.406729 2.467406 11 C 2.834537 3.107375 6.372480 2.392293 3.829934 12 C 3.662827 2.940376 6.368502 2.407080 1.449610 13 C 5.014688 2.369949 4.133548 2.419675 2.855005 14 C 3.921090 4.115611 6.398879 2.823803 5.019494 15 C 1.745025 4.151610 7.838966 3.014566 4.311930 16 C 5.234059 1.352249 3.588321 3.734427 3.369090 17 C 6.251191 3.613624 3.610496 2.746124 3.613118 18 C 2.534375 6.247058 9.962939 4.363015 5.656412 19 C 6.542378 2.333221 2.343781 4.864712 4.394632 20 C 7.399910 4.108213 2.353807 4.134077 4.586256 21 C 5.942342 3.576467 5.813214 4.189800 1.340504 22 C 1.715586 6.006407 10.146873 5.111175 5.867929 23 C 7.497547 3.587505 1.341079 4.989631 4.889474 24 C 3.981701 7.622052 11.115808 5.148968 6.607377 25 C 7.097712 5.187913 6.300176 4.033296 2.089257 26 C 4.705667 8.723715 12.422788 6.530298 7.787872 27 C 4.969139 8.021461 11.039673 4.836524 6.612335 28 C 6.079668 9.991965 13.521525 7.446172 8.794025 29 C 6.287383 9.382552 12.256530 6.008373 7.767940 30 C 6.759605 10.288496 13.446934 7.222924 8.785885 31 C 8.190643 11.681369 14.707495 8.451323 10.024196 32 H 2.775368 2.360388 6.080008 3.304456 4.075713 33 H 3.334386 3.903947 7.419051 2.568540 2.075315 34 H 3.345657 2.316934 6.386358 3.352805 2.059575 35 H 4.387887 4.966796 6.945699 2.534456 5.202569 36 H 4.787879 3.925431 5.467975 3.115912 5.151242 37 H 3.828011 4.629461 7.092592 3.850249 5.928582 38 H 5.213139 4.584019 6.350175 0.972476 2.489143 39 H 6.458327 4.491685 4.493331 2.328781 3.847999 40 H 6.948828 2.570502 2.608294 5.836258 5.084761 41 H 8.352752 5.191129 2.597618 4.753011 5.391987 42 H 5.822222 3.152704 5.825723 4.846036 2.128083 43 H 2.452419 6.815441 11.105560 6.150768 6.683465 44 H 8.043873 6.189884 6.754990 4.634025 3.130102 45 H 4.439278 8.713943 12.667153 7.040596 8.078909 46 H 4.898429 7.388432 10.111559 3.883531 5.896609 47 H 6.780271 10.858087 14.518053 8.492765 9.729522 48 H 7.108476 9.846363 12.366983 6.149178 8.030463 6 7 8 9 10 6 N 0.000000 7 N 5.131035 0.000000 8 N 6.980452 2.254789 0.000000 9 N 7.612477 10.699627 12.769392 0.000000 10 C 3.203506 2.980774 4.424223 10.334368 0.000000 11 C 2.491379 4.471329 5.864715 10.045954 1.558380 12 C 3.551310 2.430251 3.603333 10.353788 1.549010 13 C 4.652258 3.361263 4.203350 11.780269 1.536048 14 C 3.034316 5.406870 6.926235 10.127146 2.553798 15 C 1.297407 4.929861 6.487692 8.869522 2.547003 16 C 5.509503 4.204536 4.389100 12.885847 2.574284 17 C 5.475843 3.643792 4.510343 12.167552 2.548432 18 C 1.379253 6.027815 7.802815 6.864893 4.411237 19 C 6.842361 5.098532 4.859364 14.184183 3.864172 20 C 6.815367 4.633965 4.968119 13.523785 3.842685 21 C 6.049354 2.199932 1.323576 12.301805 3.534130 22 C 2.314118 6.502784 7.984906 7.766372 4.791635 23 C 7.380712 5.252380 5.111048 14.449619 4.328425 24 C 2.458178 6.739821 8.670277 5.389369 5.516070 25 C 6.441405 1.321895 1.355333 11.804634 4.085033 26 C 3.736310 7.973600 9.819665 4.831811 6.818476 27 C 2.840894 6.465493 8.569746 4.832324 5.547543 28 C 4.874006 8.820703 10.746561 3.509391 7.911781 29 C 4.223596 7.479167 9.613238 3.509750 6.841621 30 C 5.069593 8.601169 10.653324 2.595166 7.922696 31 C 6.470722 9.732244 11.800103 1.159986 9.244166 32 H 3.327885 4.960951 5.978669 10.939982 2.140781 33 H 2.963988 2.720727 4.198943 9.368679 2.164672 34 H 3.990857 3.305021 3.916933 10.997938 2.197733 35 H 2.807900 5.334621 7.110881 9.345990 2.830021 36 H 4.068326 5.511677 6.830387 11.090629 2.771077 37 H 3.275005 6.411551 7.883698 10.193820 3.500332 38 H 3.770037 1.992791 4.082913 9.653397 1.934892 39 H 5.247023 3.539822 4.827237 11.463777 2.713429 40 H 7.577900 5.921325 5.386775 15.027261 4.725752 41 H 7.554878 5.217554 5.569783 13.929777 4.711439 42 H 6.375111 3.227758 2.152754 12.897500 3.925350 43 H 3.356698 7.351012 8.732305 7.731230 5.807808 44 H 7.162772 2.101092 2.150368 12.003755 4.923906 45 H 4.091588 8.428770 10.127898 5.633751 7.125448 46 H 2.471570 5.652740 7.823483 5.649971 4.745478 47 H 5.836800 9.800726 11.666866 3.492136 8.899453 48 H 4.855864 7.565284 9.753856 3.492427 7.154925 11 12 13 14 15 11 C 0.000000 12 C 2.550011 0.000000 13 C 2.526740 2.528199 0.000000 14 C 1.532158 3.910911 3.075575 0.000000 15 C 1.507532 2.900595 3.870913 2.495324 0.000000 16 C 3.167038 3.088198 1.393921 3.838252 4.492038 17 C 3.566970 3.638547 1.394821 3.628148 4.912623 18 C 3.672771 4.411690 5.890185 4.293153 2.217681 19 C 4.447823 4.387603 2.448918 4.861316 5.831760 20 C 4.744584 4.798037 2.438501 4.689402 6.168586 21 C 4.829856 2.528377 3.456670 6.033039 5.413998 22 C 3.915491 4.551012 6.181954 4.770606 2.436319 23 C 5.075515 5.073217 2.792478 5.193858 6.529352 24 C 4.940952 5.523705 7.021139 5.352390 3.585959 25 C 5.612429 3.475174 4.082372 6.531250 6.172015 26 C 6.160363 6.701858 8.326348 6.589439 4.722753 27 C 5.225346 5.712151 7.009303 5.440112 4.126198 28 C 7.354097 7.815770 9.424100 7.674630 5.972641 29 C 6.586764 6.982311 8.277730 6.708132 5.510926 30 C 7.538166 7.938704 9.403818 7.727067 6.302808 31 C 8.918837 9.262360 10.705531 9.040981 7.719897 32 H 1.093371 2.820551 2.635044 2.149433 2.110264 33 H 2.842439 1.091648 3.462422 4.184169 2.624649 34 H 2.746406 1.088997 2.863270 4.224695 3.072240 35 H 2.167517 4.191474 3.541845 1.090534 2.755404 36 H 2.171100 4.245411 2.704263 1.092560 3.447516 37 H 2.163694 4.706076 4.017977 1.092471 2.726490 38 H 3.224538 2.424458 2.713324 3.780520 3.755213 39 H 3.754474 3.880398 2.130373 3.633400 4.938823 40 H 5.160796 5.067776 3.424305 5.641989 6.474495 41 H 5.625633 5.706089 3.422488 5.392098 7.024278 42 H 4.988149 2.864183 3.753471 6.272462 5.568982 43 H 4.950331 5.421667 7.181520 5.813831 3.495943 44 H 6.467540 4.458286 4.880194 7.254485 7.021492 45 H 6.339282 6.918514 8.607029 6.863808 4.846477 46 H 4.581930 5.066568 6.148558 4.724057 3.725933 47 H 8.289615 8.740806 10.415242 8.631167 6.866329 48 H 7.053683 7.382767 8.513725 7.061746 6.143998 16 17 18 19 20 16 C 0.000000 17 C 2.370064 0.000000 18 C 6.630539 6.796747 0.000000 19 C 1.383841 2.783036 7.992263 0.000000 20 C 2.756245 1.390733 8.135622 2.424635 0.000000 21 C 3.512036 4.147168 6.839089 4.231427 4.780151 22 C 6.655451 7.280609 1.367545 8.010853 8.550792 23 C 2.364934 2.384071 8.635296 1.385996 1.384951 24 C 7.900583 7.769852 1.475744 9.254075 9.142704 25 C 4.683581 4.172170 7.312294 5.294787 4.834707 26 C 9.123847 9.134272 2.510083 10.489188 10.501601 27 C 8.074158 7.529435 2.484058 9.380484 8.907478 28 C 10.313156 10.123005 3.780524 11.671168 11.503186 29 C 9.392902 8.694940 3.763672 10.681022 10.061341 30 C 10.435071 9.928247 4.269764 11.759751 11.305485 31 C 11.782795 11.147596 5.704920 13.092453 12.514368 32 H 2.751653 3.850941 4.310083 3.981696 4.821185 33 H 4.138083 4.472350 3.619899 5.461086 5.724280 34 H 2.923525 4.160174 4.698737 4.202474 5.157719 35 H 4.564841 3.834376 4.109593 5.586797 4.990658 36 H 3.376081 3.005982 5.356370 4.163081 3.855024 37 H 4.557396 4.631453 4.321813 5.525815 5.585250 38 H 3.997112 2.871971 4.913667 5.044996 4.186280 39 H 3.350816 1.082978 6.587404 3.865978 2.145408 40 H 2.151587 3.865424 8.647411 1.082443 3.409931 41 H 3.839290 2.163332 8.902122 3.399869 1.083117 42 H 3.413804 4.634201 7.090352 4.060387 5.147698 43 H 7.572709 8.317685 2.212421 8.917839 9.575016 44 H 5.567905 4.710966 8.038411 6.062553 5.264615 45 H 9.261586 9.535361 2.740440 10.627620 10.875591 46 H 7.297563 6.558807 2.673252 8.561620 7.928400 47 H 11.252346 11.157954 4.654852 12.618060 12.535891 48 H 9.718468 8.765745 4.630839 10.952677 10.099774 21 22 23 24 25 21 C 0.000000 22 C 6.887547 0.000000 23 C 4.793523 8.844218 0.000000 24 C 7.843346 2.538002 9.783463 0.000000 25 C 2.091243 7.716363 5.336685 8.016803 0.000000 26 C 8.967027 3.031397 11.090607 1.400540 9.218015 27 C 7.914796 3.763886 9.721791 1.400294 7.726700 28 C 9.997895 4.411599 12.189126 2.421704 10.037471 29 C 9.062505 4.946825 10.952118 2.422012 8.681982 30 C 10.041875 5.208144 12.127757 2.794205 9.795336 31 C 11.273982 6.619354 13.399428 4.229384 10.876074 32 H 4.832747 4.221171 4.846510 5.693953 5.970348 33 H 3.238873 3.841584 6.110440 4.617815 3.884756 34 H 2.644382 4.519013 5.146373 5.957485 4.136153 35 H 6.343771 4.880331 5.735845 4.917862 6.513841 36 H 6.019979 5.791873 4.337685 6.412932 6.495263 37 H 6.910647 4.657378 5.955569 5.393340 7.551907 38 H 3.705087 5.656688 5.086870 5.589461 3.184847 39 H 4.596731 7.261559 3.369161 7.389826 4.183252 40 H 4.721738 8.516097 2.161377 9.973742 6.025203 41 H 5.584720 9.420629 2.144227 9.812083 5.308683 42 H 1.080324 6.935015 4.876266 8.213684 3.150588 43 H 7.626546 1.079884 9.814441 2.942899 8.521023 44 H 3.135502 8.553631 5.899675 8.607130 1.080409 45 H 9.181034 2.744058 11.344282 2.162230 9.656790 46 H 7.227167 4.026027 8.807644 2.146567 6.920173 47 H 10.896879 5.074634 13.184595 3.404367 10.998821 48 H 9.331475 5.885221 11.093447 3.404985 8.713304 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385493 2.788419 0.000000 29 C 2.788760 1.385923 2.426218 0.000000 30 C 2.408164 2.407865 1.399924 1.399324 0.000000 31 C 3.719990 3.720290 2.453982 2.454141 1.435180 32 H 6.804172 6.148902 8.073953 7.527391 8.390964 33 H 5.756232 4.830914 6.831242 6.069179 6.966145 34 H 7.022330 6.364374 8.229891 7.674308 8.517824 35 H 6.213029 4.759606 7.164012 5.940377 7.047779 36 H 7.670666 6.420935 8.739347 7.659665 8.735745 37 H 6.494254 5.652205 7.608201 6.899030 7.785936 38 H 6.948023 5.179922 7.789839 6.256099 7.490327 39 H 8.782801 6.971327 9.663771 8.044172 9.336611 40 H 11.150813 10.207750 12.381531 11.535547 12.558842 41 H 11.193870 9.449310 12.122682 10.524557 11.819485 42 H 9.269041 8.451033 10.382078 9.656345 10.558720 43 H 2.929072 4.300083 4.257769 5.300744 5.283299 44 H 9.812076 8.166599 10.524281 9.002886 10.155384 45 H 1.084256 3.402137 2.131675 3.872855 3.385079 46 H 3.392262 1.083447 3.871812 2.146060 3.393323 47 H 2.146737 3.872371 1.083969 3.408182 2.157634 48 H 3.872827 2.147701 3.408162 1.084074 2.156828 31 32 33 34 35 31 C 0.000000 32 H 9.797618 0.000000 33 H 8.280552 3.311558 0.000000 34 H 9.882169 2.593547 1.778260 0.000000 35 H 8.297046 3.058456 4.283713 4.731098 0.000000 36 H 10.023323 2.492751 4.743779 4.530572 1.775892 37 H 9.104732 2.474281 4.898281 4.856636 1.774426 38 H 8.657327 4.034901 2.573031 3.479293 3.481549 39 H 10.486986 4.306794 4.508620 4.617381 3.520236 40 H 13.918261 4.511825 6.141221 4.677873 6.462360 41 H 12.964804 5.797167 6.571466 6.157566 5.546608 42 H 11.839055 4.756627 3.631862 2.540472 6.742790 43 H 6.623234 5.156473 4.672004 5.293282 5.938409 44 H 11.140998 6.907340 4.775085 5.187825 7.120691 45 H 4.583591 6.828938 6.009553 7.074092 6.646487 46 H 4.597364 5.589047 4.287963 5.830784 3.956074 47 H 2.675825 8.947981 7.744958 9.087199 8.164780 48 H 2.675790 8.059337 6.521055 8.178254 6.184616 36 37 38 39 40 36 H 0.000000 37 H 1.772357 0.000000 38 H 3.979383 4.815687 0.000000 39 H 3.151696 4.691017 2.393249 0.000000 40 H 4.971068 6.179483 6.022504 4.948344 0.000000 41 H 4.519881 6.286569 4.733251 2.493997 4.298030 42 H 6.246426 7.043152 4.522526 5.255111 4.319045 43 H 6.830449 5.623942 6.645244 8.319413 9.355794 44 H 7.182816 8.308007 3.708616 4.557652 6.823878 45 H 7.951769 6.658595 7.499347 9.294576 11.201443 46 H 5.627952 5.095728 4.222843 5.944592 9.441205 47 H 9.707960 8.495126 8.835631 10.724582 13.291143 48 H 7.929071 7.345473 6.312287 8.009479 11.864506 41 42 43 44 45 41 H 0.000000 42 H 6.042957 0.000000 43 H 10.463830 7.605977 0.000000 44 H 5.538911 4.166503 9.361310 0.000000 45 H 11.637526 9.361122 2.293854 10.332542 0.000000 46 H 8.426163 7.832516 4.766923 7.330033 4.294930 47 H 13.175734 11.234453 4.714245 11.495843 2.454752 48 H 10.460074 10.018800 6.316875 8.911179 4.956892 46 47 48 46 H 0.000000 47 H 4.955769 0.000000 48 H 2.478173 4.303218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833895 0.0627103 0.0596632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9235823114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8814658040 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.000012 0.000076 -0.000009 Rot= 1.000000 0.000014 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 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3416 3122. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3118. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2809 2472. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600458 A.U. after 7 cycles NFock= 7 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 0.000009651 -0.000000612 0.000011256 2 9 -0.000003167 -0.000002993 0.000006733 3 9 -0.000007830 0.000001936 -0.000003903 4 8 -0.000021853 0.000005057 0.000002054 5 7 -0.000011879 0.000011236 -0.000002343 6 7 -0.000009756 0.000002054 -0.000014711 7 7 0.000002559 0.000001754 0.000016372 8 7 -0.000015578 0.000012484 0.000009953 9 7 0.000011330 -0.000001695 -0.000004068 10 6 0.000000629 0.000002920 -0.000004099 11 6 0.000000671 -0.000000272 0.000001359 12 6 0.000000855 -0.000010518 -0.000002507 13 6 0.000003933 -0.000004943 0.000035021 14 6 0.000000692 0.000009990 0.000011933 15 6 -0.000000869 -0.000006287 -0.000024716 16 6 0.000013517 0.000004872 -0.000029764 17 6 -0.000007971 0.000001055 -0.000009765 18 6 0.000023881 -0.000003469 0.000013020 19 6 -0.000019376 -0.000001773 -0.000011050 20 6 0.000011047 0.000007435 -0.000005750 21 6 0.000008129 -0.000007732 0.000013402 22 6 -0.000011389 -0.000001329 -0.000011673 23 6 0.000005794 -0.000004931 0.000025190 24 6 -0.000009060 0.000001012 -0.000006172 25 6 0.000017183 -0.000010158 -0.000013961 26 6 -0.000013766 -0.000009595 0.000000314 27 6 0.000000069 -0.000005521 0.000027338 28 6 0.000019435 0.000009434 -0.000019541 29 6 0.000002624 0.000009882 -0.000018236 30 6 -0.000001790 -0.000013328 0.000017823 31 6 -0.000011030 0.000011471 -0.000000898 32 1 -0.000002646 -0.000001543 -0.000004620 33 1 -0.000001023 0.000002659 -0.000001003 34 1 0.000007098 -0.000002755 0.000001528 35 1 -0.000000108 0.000001174 -0.000007443 36 1 -0.000000639 -0.000000423 -0.000004621 37 1 0.000002094 -0.000000774 -0.000004561 38 1 0.000009917 -0.000004213 0.000007584 39 1 -0.000001402 0.000005480 -0.000000293 40 1 0.000003316 0.000000097 0.000000624 41 1 0.000001351 0.000003620 0.000002229 42 1 0.000004264 -0.000010084 0.000002964 43 1 -0.000000608 -0.000003067 -0.000001794 44 1 -0.000001460 0.000002854 0.000007199 45 1 -0.000000256 -0.000002770 -0.000003929 46 1 -0.000003321 0.000003774 -0.000003800 47 1 -0.000003534 -0.000001675 -0.000003417 48 1 0.000000270 0.000000213 0.000004749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035021 RMS 0.000009589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029060 RMS 0.000005276 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= -6.97D-08 DEPred=-7.05D-08 R= 9.90D-01 Trust test= 9.90D-01 RLast= 4.03D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00187 0.00342 0.00530 0.00691 0.00751 Eigenvalues --- 0.00928 0.01015 0.01268 0.01510 0.01639 Eigenvalues --- 0.01701 0.01759 0.01786 0.01845 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 0.02422 0.02501 0.02505 0.02540 Eigenvalues --- 0.02702 0.03773 0.03837 0.04896 0.05069 Eigenvalues --- 0.05442 0.05612 0.05683 0.05868 0.06448 Eigenvalues --- 0.07170 0.07599 0.08324 0.09286 0.12697 Eigenvalues --- 0.14744 0.15867 0.15935 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16005 Eigenvalues --- 0.16027 0.16057 0.16074 0.16208 0.16953 Eigenvalues --- 0.17574 0.18957 0.20298 0.21979 0.22343 Eigenvalues --- 0.22751 0.23124 0.23560 0.23692 0.23977 Eigenvalues --- 0.24193 0.24513 0.24895 0.24932 0.24985 Eigenvalues --- 0.25016 0.25220 0.25631 0.25901 0.26989 Eigenvalues --- 0.27567 0.28528 0.28959 0.29445 0.30268 Eigenvalues --- 0.31344 0.32698 0.32739 0.33487 0.34489 Eigenvalues --- 0.34531 0.34581 0.34647 0.34848 0.35199 Eigenvalues --- 0.35367 0.35490 0.35494 0.35545 0.35601 Eigenvalues --- 0.35668 0.35757 0.35868 0.36005 0.36049 Eigenvalues --- 0.36305 0.39343 0.40344 0.41966 0.42559 Eigenvalues --- 0.43075 0.43416 0.44952 0.45781 0.46601 Eigenvalues --- 0.46751 0.47076 0.47612 0.47629 0.47780 Eigenvalues --- 0.48179 0.48346 0.49537 0.50264 0.52122 Eigenvalues --- 0.52813 0.53397 0.54908 0.56723 0.61148 Eigenvalues --- 0.62765 0.65610 1.28273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-7.75823191D-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: 1.49499 -0.24724 -0.18984 -0.11576 0.05786 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00095798 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29762 0.00001 0.00002 0.00004 0.00006 3.29768 R2 3.24199 -0.00001 -0.00002 -0.00001 -0.00003 3.24196 R3 2.55538 0.00001 -0.00001 0.00002 0.00001 2.55539 R4 2.53427 0.00001 -0.00001 -0.00000 -0.00001 2.53426 R5 2.65833 -0.00001 0.00000 -0.00003 -0.00003 2.65830 R6 1.83771 -0.00001 0.00000 -0.00002 -0.00001 1.83770 R7 2.55769 -0.00001 -0.00004 0.00000 -0.00004 2.55765 R8 2.73937 0.00000 0.00002 -0.00002 -0.00000 2.73937 R9 2.53319 -0.00001 0.00001 -0.00001 -0.00000 2.53318 R10 2.45174 0.00000 0.00002 -0.00001 0.00001 2.45175 R11 2.60641 0.00002 -0.00000 0.00004 0.00004 2.60645 R12 2.49802 -0.00001 0.00001 -0.00002 -0.00001 2.49801 R13 2.50120 0.00002 0.00001 0.00001 0.00003 2.50122 R14 2.56121 0.00002 0.00000 0.00003 0.00004 2.56125 R15 2.19206 0.00001 0.00001 0.00000 0.00002 2.19207 R16 2.94491 -0.00000 -0.00002 0.00003 0.00001 2.94492 R17 2.92720 -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 2.84882 -0.00000 -0.00001 -0.00000 -0.00002 2.84880 R21 2.06617 -0.00000 -0.00001 -0.00000 -0.00001 2.06616 R22 2.06292 -0.00000 -0.00001 0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00001 -0.00001 -0.00001 2.05790 R24 2.63413 -0.00001 -0.00001 -0.00001 -0.00003 2.63410 R25 2.63583 0.00001 0.00001 0.00002 0.00003 2.63586 R26 2.06081 0.00000 0.00001 0.00000 0.00001 2.06082 R27 2.06464 0.00000 -0.00001 0.00000 -0.00000 2.06464 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 2.62810 -0.00001 -0.00000 -0.00002 -0.00002 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04654 R32 2.58428 -0.00001 0.00000 -0.00002 -0.00002 2.58427 R33 2.78875 -0.00001 -0.00001 -0.00001 -0.00003 2.78873 R34 2.61915 -0.00001 0.00002 -0.00002 -0.00001 2.61915 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 2.04679 -0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 0.00000 -0.00001 0.00001 -0.00000 2.04151 R39 2.04068 -0.00000 -0.00000 0.00000 0.00000 2.04068 R40 2.64664 -0.00000 0.00001 -0.00001 0.00000 2.64664 R41 2.64617 -0.00001 -0.00000 -0.00001 -0.00001 2.64616 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 2.04895 -0.00000 -0.00001 0.00000 -0.00001 2.04894 R45 2.61902 0.00001 -0.00000 0.00001 0.00000 2.61902 R46 2.04742 0.00000 0.00000 0.00001 0.00001 2.04743 R47 2.64547 -0.00001 0.00000 -0.00002 -0.00002 2.64546 R48 2.04840 -0.00000 -0.00001 -0.00001 -0.00001 2.04839 R49 2.64434 0.00000 0.00002 0.00000 0.00002 2.64436 R50 2.04860 -0.00001 -0.00001 -0.00001 -0.00001 2.04859 R51 2.71210 0.00000 -0.00002 0.00001 -0.00001 2.71209 A1 1.56199 0.00000 -0.00002 0.00000 -0.00001 1.56198 A2 1.87488 0.00000 -0.00005 0.00003 -0.00002 1.87486 A3 2.09759 -0.00001 0.00006 -0.00005 0.00001 2.09760 A4 1.91102 0.00001 -0.00001 0.00003 0.00002 1.91103 A5 2.26766 0.00000 0.00001 0.00002 0.00003 2.26769 A6 1.95231 -0.00001 -0.00005 0.00001 -0.00004 1.95227 A7 1.79217 0.00000 -0.00002 0.00002 0.00000 1.79218 A8 1.79124 -0.00001 -0.00008 0.00005 -0.00003 1.79121 A9 1.87556 0.00000 0.00003 -0.00001 0.00002 1.87558 A10 1.90165 -0.00000 0.00008 -0.00007 0.00001 1.90166 A11 1.92934 -0.00001 0.00003 -0.00008 -0.00005 1.92929 A12 1.92501 -0.00001 -0.00006 0.00002 -0.00005 1.92496 A13 1.91076 0.00000 -0.00007 0.00006 -0.00001 1.91075 A14 1.92106 0.00001 -0.00002 0.00009 0.00007 1.92113 A15 1.94506 0.00001 0.00003 0.00002 0.00005 1.94511 A16 1.96072 -0.00000 -0.00000 -0.00001 -0.00002 1.96070 A17 1.85604 -0.00000 -0.00006 0.00002 -0.00004 1.85601 A18 1.92597 -0.00001 -0.00001 -0.00003 -0.00004 1.92593 A19 1.89809 -0.00000 0.00001 -0.00000 0.00000 1.89809 A20 1.87426 0.00000 0.00003 0.00002 0.00004 1.87430 A21 1.93205 -0.00000 0.00000 -0.00002 -0.00002 1.93203 A22 1.89689 -0.00000 0.00004 -0.00007 -0.00003 1.89686 A23 1.87794 0.00000 -0.00001 0.00006 0.00006 1.87800 A24 1.90042 0.00000 0.00001 -0.00001 0.00000 1.90042 A25 1.94866 -0.00000 -0.00004 0.00003 -0.00000 1.94866 A26 1.90710 -0.00000 -0.00002 0.00000 -0.00002 1.90708 A27 2.14458 0.00003 -0.00002 0.00013 0.00011 2.14469 A28 2.10711 -0.00002 0.00003 -0.00009 -0.00007 2.10705 A29 2.03147 -0.00001 -0.00000 -0.00003 -0.00004 2.03143 A30 1.92573 0.00000 0.00002 0.00001 0.00003 1.92576 A31 1.92859 0.00000 -0.00001 0.00002 0.00001 1.92860 A32 1.91846 -0.00000 -0.00002 0.00000 -0.00002 1.91844 A33 1.90020 -0.00000 0.00000 -0.00001 -0.00001 1.90019 A34 1.89801 -0.00000 0.00001 -0.00001 -0.00000 1.89801 A35 1.89218 -0.00000 0.00000 -0.00001 -0.00001 1.89217 A36 1.98577 -0.00000 0.00003 -0.00002 0.00001 1.98579 A37 2.11341 -0.00001 -0.00003 -0.00001 -0.00004 2.11337 A38 2.18396 0.00001 -0.00000 0.00003 0.00002 2.18398 A39 2.08223 0.00000 -0.00002 0.00003 0.00000 2.08223 A40 2.04240 -0.00001 0.00002 -0.00005 -0.00004 2.04237 A41 2.15854 0.00001 0.00001 0.00002 0.00003 2.15857 A42 2.13256 0.00000 0.00000 0.00001 0.00002 2.13258 A43 2.06016 -0.00000 0.00001 -0.00002 -0.00000 2.06015 A44 2.09044 -0.00000 -0.00002 0.00000 -0.00001 2.09042 A45 2.00372 0.00000 0.00003 -0.00001 0.00002 2.00374 A46 2.07383 -0.00000 0.00000 0.00001 0.00001 2.07384 A47 2.20556 0.00000 -0.00003 0.00000 -0.00003 2.20553 A48 2.04655 -0.00000 -0.00000 -0.00000 -0.00000 2.04655 A49 2.11171 -0.00000 0.00001 -0.00001 0.00000 2.11171 A50 2.12493 0.00000 -0.00001 0.00001 -0.00000 2.12493 A51 2.06628 0.00000 -0.00000 0.00001 0.00001 2.06629 A52 2.12004 -0.00000 -0.00000 -0.00000 -0.00001 2.12003 A53 2.09686 0.00000 0.00001 -0.00000 0.00000 2.09687 A54 1.92757 -0.00000 0.00006 -0.00005 0.00000 1.92757 A55 2.14150 -0.00001 -0.00006 -0.00002 -0.00007 2.14143 A56 2.21409 0.00001 0.00000 0.00007 0.00007 2.21416 A57 1.92095 0.00001 0.00001 0.00002 0.00002 1.92097 A58 2.11078 -0.00000 0.00001 -0.00000 0.00001 2.11080 A59 2.25136 -0.00000 -0.00002 -0.00002 -0.00003 2.25132 A60 2.06822 0.00000 0.00000 0.00002 0.00002 2.06824 A61 2.08401 -0.00000 0.00000 -0.00001 -0.00000 2.08401 A62 2.13095 -0.00000 -0.00001 -0.00001 -0.00002 2.13094 A63 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A64 2.08476 -0.00000 -0.00002 0.00001 -0.00002 2.08475 A65 2.07747 -0.00000 0.00002 -0.00001 0.00002 2.07748 A66 2.00264 -0.00000 0.00006 -0.00005 0.00001 2.00265 A67 2.12364 0.00000 -0.00004 0.00003 -0.00001 2.12363 A68 2.15690 -0.00000 -0.00002 0.00002 -0.00000 2.15690 A69 2.10727 0.00000 -0.00001 -0.00000 -0.00001 2.10726 A70 2.10185 -0.00000 -0.00001 -0.00001 -0.00002 2.10184 A71 2.07399 0.00000 0.00002 0.00001 0.00003 2.07402 A72 2.10749 0.00001 -0.00000 0.00001 0.00001 2.10750 A73 2.07770 -0.00000 -0.00000 -0.00000 -0.00000 2.07770 A74 2.09800 -0.00000 0.00000 -0.00001 -0.00001 2.09799 A75 2.08854 -0.00000 -0.00002 0.00000 -0.00002 2.08852 A76 2.09904 -0.00000 0.00001 -0.00001 0.00001 2.09905 A77 2.09559 0.00000 0.00001 0.00000 0.00001 2.09560 A78 2.08832 -0.00000 -0.00002 -0.00001 -0.00004 2.08829 A79 2.09985 0.00000 0.00001 0.00001 0.00002 2.09987 A80 2.09501 0.00000 0.00002 -0.00000 0.00001 2.09502 A81 2.09725 0.00000 0.00004 0.00000 0.00004 2.09729 A82 2.09249 0.00000 -0.00003 0.00000 -0.00003 2.09246 A83 2.09344 -0.00000 -0.00000 -0.00000 -0.00001 2.09343 A84 3.14164 -0.00001 0.00032 -0.00034 -0.00002 3.14161 A85 3.14084 0.00001 -0.00007 0.00060 0.00053 3.14137 D1 0.00692 -0.00000 0.00001 -0.00010 -0.00009 0.00683 D2 3.13894 -0.00000 -0.00005 0.00001 -0.00003 3.13891 D3 -0.00530 0.00000 0.00001 0.00006 0.00006 -0.00524 D4 3.12274 -0.00000 -0.00007 0.00002 -0.00005 3.12269 D5 -2.84393 0.00001 -0.00034 0.00040 0.00006 -2.84387 D6 -0.75817 0.00000 -0.00035 0.00037 0.00002 -0.75815 D7 1.35501 0.00001 -0.00030 0.00038 0.00008 1.35509 D8 3.03751 -0.00000 0.00037 -0.00008 0.00029 3.03780 D9 0.00989 -0.00000 -0.00009 -0.00005 -0.00014 0.00974 D10 -1.02746 -0.00000 0.00020 -0.00016 0.00004 -1.02742 D11 1.05891 -0.00000 0.00024 -0.00022 0.00002 1.05893 D12 3.12208 -0.00000 0.00024 -0.00022 0.00002 3.12210 D13 1.97388 0.00000 0.00077 -0.00020 0.00057 1.97445 D14 -2.22294 -0.00000 0.00081 -0.00026 0.00055 -2.22239 D15 -0.15977 -0.00000 0.00081 -0.00027 0.00055 -0.15922 D16 -0.01604 0.00000 0.00013 0.00000 0.00013 -0.01591 D17 3.13213 -0.00000 -0.00006 -0.00002 -0.00007 3.13205 D18 -3.02909 0.00000 -0.00040 0.00005 -0.00035 -3.02945 D19 0.11908 -0.00000 -0.00058 0.00003 -0.00055 0.11852 D20 -0.00644 0.00000 -0.00003 0.00012 0.00009 -0.00634 D21 -3.13800 0.00000 0.00004 -0.00000 0.00003 -3.13797 D22 0.00223 -0.00000 0.00003 -0.00008 -0.00005 0.00218 D23 -3.12657 -0.00000 0.00010 -0.00006 0.00003 -3.12653 D24 -0.00081 0.00000 0.00003 0.00008 0.00012 -0.00069 D25 3.13552 0.00000 0.00005 -0.00001 0.00005 3.13556 D26 0.01438 -0.00000 -0.00010 0.00004 -0.00005 0.01432 D27 -3.13413 0.00000 0.00009 0.00006 0.00016 -3.13398 D28 -0.00840 -0.00000 0.00004 -0.00008 -0.00004 -0.00844 D29 3.13858 0.00000 0.00002 0.00001 0.00003 3.13860 D30 -0.92107 0.00000 0.00016 -0.00010 0.00006 -0.92101 D31 1.25059 -0.00000 0.00017 -0.00013 0.00003 1.25062 D32 -2.98696 0.00000 0.00016 -0.00011 0.00005 -2.98691 D33 -2.99185 0.00001 0.00007 -0.00001 0.00006 -2.99179 D34 -0.82019 0.00000 0.00008 -0.00005 0.00003 -0.82016 D35 1.22544 0.00000 0.00008 -0.00003 0.00005 1.22550 D36 1.17501 -0.00000 0.00018 -0.00017 0.00001 1.17501 D37 -2.93651 -0.00001 0.00019 -0.00021 -0.00002 -2.93654 D38 -0.89088 -0.00000 0.00019 -0.00019 -0.00000 -0.89088 D39 1.23042 -0.00000 0.00012 -0.00010 0.00001 1.23043 D40 -0.85383 0.00000 0.00006 0.00000 0.00006 -0.85377 D41 -2.96101 0.00000 0.00009 -0.00001 0.00007 -2.96094 D42 -2.99800 -0.00001 0.00017 -0.00015 0.00002 -2.99798 D43 1.20094 -0.00000 0.00011 -0.00005 0.00006 1.20100 D44 -0.90625 -0.00000 0.00014 -0.00006 0.00008 -0.90617 D45 -0.88781 -0.00000 0.00003 -0.00001 0.00002 -0.88779 D46 -2.97206 0.00000 -0.00003 0.00009 0.00006 -2.97200 D47 1.20394 0.00000 0.00000 0.00008 0.00008 1.20402 D48 -3.07128 -0.00000 0.00029 -0.00008 0.00021 -3.07108 D49 0.06381 0.00000 0.00040 -0.00006 0.00034 0.06415 D50 1.14904 -0.00000 0.00027 -0.00005 0.00022 1.14926 D51 -1.99905 0.00000 0.00038 -0.00003 0.00035 -1.99870 D52 -0.96967 -0.00000 0.00040 -0.00017 0.00023 -0.96943 D53 2.16542 -0.00000 0.00052 -0.00015 0.00037 2.16579 D54 1.11891 -0.00000 0.00008 -0.00019 -0.00011 1.11880 D55 -0.98345 -0.00000 0.00007 -0.00019 -0.00012 -0.98357 D56 -3.07115 -0.00000 0.00009 -0.00020 -0.00011 -3.07126 D57 -1.07216 0.00000 0.00007 -0.00016 -0.00009 -1.07225 D58 3.10866 -0.00000 0.00006 -0.00017 -0.00011 3.10856 D59 1.02096 -0.00000 0.00008 -0.00017 -0.00009 1.02087 D60 -3.12378 -0.00000 0.00003 -0.00016 -0.00012 -3.12390 D61 1.05705 -0.00000 0.00003 -0.00016 -0.00014 1.05691 D62 -1.03065 -0.00000 0.00005 -0.00017 -0.00012 -1.03078 D63 1.92968 -0.00000 0.00021 -0.00001 0.00020 1.92988 D64 -1.22263 -0.00000 0.00014 0.00013 0.00026 -1.22236 D65 -2.17133 0.00000 0.00024 -0.00002 0.00022 -2.17111 D66 0.95955 0.00000 0.00017 0.00012 0.00028 0.95984 D67 -0.10507 -0.00000 0.00026 -0.00003 0.00023 -0.10484 D68 3.02581 0.00000 0.00019 0.00010 0.00029 3.02610 D69 -0.00465 0.00000 0.00001 0.00011 0.00012 -0.00454 D70 3.13079 0.00000 0.00007 0.00005 0.00012 3.13091 D71 -3.14001 0.00000 -0.00010 0.00009 -0.00001 -3.14002 D72 -0.00457 0.00000 -0.00004 0.00003 -0.00001 -0.00457 D73 -3.13270 -0.00000 -0.00005 -0.00007 -0.00012 -3.13282 D74 0.01636 -0.00000 -0.00005 -0.00008 -0.00014 0.01622 D75 0.00280 -0.00000 0.00006 -0.00005 0.00001 0.00281 D76 -3.13133 -0.00000 0.00005 -0.00006 -0.00001 -3.13134 D77 3.13845 -0.00000 0.00006 -0.00004 0.00002 3.13847 D78 -0.00163 0.00000 0.00005 -0.00002 0.00002 -0.00160 D79 0.00288 0.00000 0.00000 0.00002 0.00002 0.00290 D80 -3.13720 0.00000 -0.00001 0.00003 0.00002 -3.13718 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 3.13447 D84 -0.00680 0.00000 0.00001 0.00002 0.00004 -0.00676 D85 0.00299 -0.00000 -0.00002 -0.00000 -0.00002 0.00297 D86 -3.12364 0.00000 0.00006 0.00004 0.00010 -3.12354 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 0.00110 0.00031 0.00141 -2.92847 D90 0.21335 0.00001 0.00100 0.00035 0.00135 0.21470 D91 0.22614 0.00001 0.00117 0.00033 0.00150 0.22764 D92 -2.91381 0.00001 0.00107 0.00037 0.00144 -2.91237 D93 -3.14124 0.00000 -0.00004 0.00002 -0.00001 -3.14126 D94 0.00072 -0.00000 0.00002 -0.00005 -0.00002 0.00070 D95 -0.00118 -0.00000 -0.00003 0.00001 -0.00002 -0.00119 D96 3.14079 -0.00000 0.00003 -0.00006 -0.00003 3.14076 D97 3.13965 -0.00000 0.00006 -0.00004 0.00001 3.13966 D98 -0.00232 0.00000 -0.00000 0.00003 0.00002 -0.00230 D99 -0.00226 -0.00000 0.00001 -0.00003 -0.00002 -0.00228 D100 3.13895 0.00000 -0.00005 0.00004 -0.00001 3.13894 D101 -3.13071 -0.00000 -0.00002 0.00000 -0.00002 -3.13073 D102 0.02384 -0.00000 0.00004 0.00000 0.00004 0.02388 D103 0.00925 -0.00000 0.00008 -0.00004 0.00004 0.00929 D104 -3.11938 -0.00000 0.00014 -0.00004 0.00010 -3.11928 D105 3.13284 0.00000 0.00003 0.00001 0.00004 3.13288 D106 -0.00619 0.00000 0.00003 0.00000 0.00003 -0.00616 D107 -0.00715 0.00000 -0.00007 0.00005 -0.00002 -0.00717 D108 3.13700 0.00000 -0.00007 0.00004 -0.00003 3.13697 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 3.12369 -0.00000 -0.00011 0.00001 -0.00010 3.12359 D112 -0.01131 -0.00000 -0.00004 0.00000 -0.00004 -0.01135 D113 0.00100 -0.00000 0.00002 -0.00002 -0.00000 0.00100 D114 -3.13857 -0.00000 -0.00001 -0.00001 -0.00002 -3.13859 D115 3.14000 -0.00000 0.00002 -0.00002 0.00000 3.14001 D116 0.00043 -0.00000 -0.00001 -0.00001 -0.00002 0.00042 D117 -0.00115 0.00000 0.00000 0.00001 0.00002 -0.00113 D118 -3.13995 0.00000 0.00004 -0.00000 0.00003 -3.13991 D119 3.13386 0.00000 -0.00006 0.00002 -0.00004 3.13382 D120 -0.00494 0.00000 -0.00003 0.00000 -0.00002 -0.00496 D121 0.00321 -0.00000 0.00001 -0.00001 0.00000 0.00321 D122 -3.14118 -0.00000 -0.00002 0.00001 -0.00001 -3.14119 D123 -3.14040 0.00000 0.00004 -0.00001 0.00002 -3.14037 D124 -0.00160 0.00000 0.00001 0.00000 0.00001 -0.00159 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.006053 0.000006 NO RMS Displacement 0.000958 0.000004 NO Predicted change in Energy=-3.733980D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763048 -1.701609 2.595939 2 9 0 -3.549943 -0.999191 1.766398 3 9 0 -6.991718 -0.956751 -1.399516 4 8 0 -0.814776 0.236946 -1.265603 5 7 0 -2.119440 2.018962 0.701262 6 7 0 1.555791 -1.052590 0.249772 7 7 0 -1.850001 2.725667 -0.421145 8 7 0 -3.658776 3.572318 0.625598 9 7 0 8.633239 0.989566 -1.670860 10 6 0 -1.514114 -0.222187 -0.134693 11 6 0 -0.878659 -1.580776 0.288396 12 6 0 -1.367163 0.817425 1.004175 13 6 0 -2.998724 -0.432831 -0.467888 14 6 0 -0.818670 -2.561434 -0.887262 15 6 0 0.489484 -1.408422 0.897576 16 6 0 -3.943141 -0.805666 0.487125 17 6 0 -3.470709 -0.247612 -1.767308 18 6 0 2.659000 -0.984306 1.074793 19 6 0 -5.286186 -0.987983 0.207819 20 6 0 -4.809837 -0.419938 -2.100698 21 6 0 -3.203393 2.529805 1.302121 22 6 0 2.417480 -1.300675 2.383124 23 6 0 -5.695306 -0.787206 -1.101106 24 6 0 3.954095 -0.574048 0.498430 25 6 0 -2.800185 3.644659 -0.420619 26 6 0 5.152004 -0.724391 1.208306 27 6 0 3.990853 -0.019444 -0.786821 28 6 0 6.357446 -0.321834 0.656487 29 6 0 5.190907 0.384610 -1.350201 30 6 0 6.379822 0.235806 -0.627375 31 6 0 7.626022 0.652540 -1.204475 32 1 0 -1.530226 -1.997778 1.061065 33 1 0 -0.313030 1.081617 1.107593 34 1 0 -1.734996 0.428957 1.952700 35 1 0 -0.159759 -2.178274 -1.667200 36 1 0 -1.814720 -2.713956 -1.309523 37 1 0 -0.436342 -3.526794 -0.547554 38 1 0 -1.013244 1.183622 -1.366158 39 1 0 -2.757779 0.032970 -2.532717 40 1 0 -5.983235 -1.274255 0.984899 41 1 0 -5.163612 -0.273716 -3.113913 42 1 0 -3.612072 2.120632 2.214620 43 1 0 3.102336 -1.307830 3.218031 44 1 0 -2.868332 4.390690 -1.199127 45 1 0 5.152318 -1.170087 2.196715 46 1 0 3.064795 0.092957 -1.337866 47 1 0 7.280233 -0.443012 1.212145 48 1 0 5.210817 0.815659 -2.344687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447855 0.000000 3 F 8.755276 4.676604 0.000000 4 O 4.599895 4.266404 6.292651 0.000000 5 N 5.073578 3.505725 6.083357 2.957413 0.000000 6 N 2.560111 5.326493 8.705702 3.094973 4.810988 7 N 5.960839 4.642168 6.399583 2.824629 1.353450 8 N 7.158846 4.712958 5.976793 4.773854 2.188194 9 N 9.348150 12.814048 15.748049 9.486604 11.059237 10 C 3.851040 2.891796 5.669524 1.406711 2.467386 11 C 2.834530 3.107811 6.372436 2.392302 3.829897 12 C 3.662929 2.940341 6.368755 2.407069 1.449610 13 C 5.014754 2.369946 4.133573 2.419623 2.855055 14 C 3.920946 4.116110 6.398745 2.823843 5.019506 15 C 1.745060 4.152022 7.838942 3.014577 4.311843 16 C 5.234312 1.352256 3.588323 3.734402 3.369015 17 C 6.251139 3.613618 3.610492 2.745994 3.613465 18 C 2.534373 6.247360 9.962897 4.363030 5.656203 19 C 6.542600 2.333204 2.343787 4.864662 4.394711 20 C 7.399873 4.108200 2.353812 4.133931 4.586660 21 C 5.942347 3.576236 5.814320 4.189976 1.340502 22 C 1.715571 6.006777 10.146903 5.111259 5.867903 23 C 7.497641 3.587493 1.341073 4.989541 4.889778 24 C 3.981674 7.622275 11.115731 5.148947 6.607017 25 C 7.097805 5.187536 6.300806 4.033404 2.089239 26 C 4.705680 8.724154 12.422750 6.530456 7.788259 27 C 4.969051 8.021373 11.039511 4.836222 6.610989 28 C 6.079683 9.992350 13.521481 7.446304 8.794256 29 C 6.287311 9.382460 12.256347 6.008094 7.766646 30 C 6.759547 10.288615 13.446801 7.222851 8.785350 31 C 8.190579 11.681459 14.707351 8.451244 10.023621 32 H 2.775367 2.360917 6.079975 3.304428 4.075640 33 H 3.334587 3.904023 7.419259 2.568516 2.075292 34 H 3.345637 2.316970 6.386757 3.352782 2.059615 35 H 4.387840 4.967211 6.945462 2.534486 5.202573 36 H 4.787731 3.925902 5.467831 3.116030 5.151372 37 H 3.827713 4.630082 7.092525 3.850266 5.928556 38 H 5.213251 4.583931 6.350155 0.972469 2.489114 39 H 6.458181 4.491689 4.493321 2.328614 3.848410 40 H 6.949131 2.570470 2.608309 5.836219 5.084746 41 H 8.352640 5.191116 2.597627 4.752831 5.392487 42 H 5.822079 3.152469 5.827030 4.846142 2.128036 43 H 2.452413 6.815813 11.105626 6.150860 6.683459 44 H 8.043977 6.189488 6.755560 4.634124 3.130082 45 H 4.439323 8.714569 12.667122 7.040852 8.079906 46 H 4.898299 7.388099 10.111338 3.882915 5.894391 47 H 6.780314 10.858602 14.518033 8.492983 9.730168 48 H 7.108381 9.846097 12.366756 6.148748 8.028600 6 7 8 9 10 6 N 0.000000 7 N 5.130768 0.000000 8 N 6.980167 2.254808 0.000000 9 N 7.612457 10.699259 12.768632 0.000000 10 C 3.203389 2.980725 4.424465 10.334260 0.000000 11 C 2.491389 4.471286 5.864907 10.045972 1.558387 12 C 3.551020 2.430238 3.603366 10.353429 1.549003 13 C 4.652176 3.361229 4.203879 11.780191 1.536051 14 C 3.034390 5.406880 6.926606 10.127300 2.553836 15 C 1.297412 4.929798 6.487665 8.869496 2.546986 16 C 5.509588 4.204344 4.389395 12.885848 2.574349 17 C 5.475610 3.644069 4.511456 12.167394 2.548400 18 C 1.379272 6.027671 7.802492 6.864861 4.411186 19 C 6.842411 5.098447 4.859974 14.184165 3.864231 20 C 6.815143 4.634259 4.969481 13.523599 3.842664 21 C 6.049035 2.199927 1.323590 12.301090 3.534340 22 C 2.314140 6.502826 7.984725 7.766315 4.791656 23 C 7.380631 5.252523 5.112183 14.449524 4.328460 24 C 2.458190 6.739530 8.669736 5.389350 5.515974 25 C 6.441125 1.321891 1.355354 11.804058 4.085123 26 C 3.736208 7.974088 9.819934 4.831795 6.818577 27 C 2.841028 6.464127 8.568110 4.832326 5.547165 28 C 4.873942 8.821040 10.746631 3.509352 7.911849 29 C 4.223687 7.477840 9.611564 3.509763 6.841270 30 C 5.069578 8.600693 10.652497 2.595170 7.922545 31 C 6.470704 9.731725 11.799192 1.159995 9.244007 32 H 3.327924 4.960861 5.978824 10.940002 2.140752 33 H 2.963645 2.720702 4.198801 9.368244 2.164667 34 H 3.990517 3.305034 3.916995 10.997489 2.197724 35 H 2.808035 5.334624 7.111214 9.346231 2.830041 36 H 4.068401 5.511802 6.830994 11.090829 2.771191 37 H 3.275059 6.411527 7.884019 10.193950 3.500353 38 H 3.769856 1.992766 4.083112 9.653244 1.934859 39 H 5.246672 3.540256 4.828430 11.463557 2.713360 40 H 7.578025 5.921145 5.387159 15.027284 4.725820 41 H 7.554562 5.217980 5.571397 13.929515 4.711395 42 H 6.374698 3.227727 2.152804 12.896662 3.925494 43 H 3.356711 7.351078 8.732078 7.731117 5.807839 44 H 7.162505 2.101085 2.150385 12.003179 4.923979 45 H 4.091380 8.429861 10.128879 5.633742 7.125678 46 H 2.471835 5.650377 7.820969 5.649987 4.744824 47 H 5.836693 9.801497 11.667426 3.492080 8.899623 48 H 4.856005 7.563286 9.751484 3.492457 7.154432 11 12 13 14 15 11 C 0.000000 12 C 2.549969 0.000000 13 C 2.526740 2.528260 0.000000 14 C 1.532142 3.910891 3.075623 0.000000 15 C 1.507522 2.900500 3.870899 2.495266 0.000000 16 C 3.167228 3.088272 1.393908 3.838486 4.492209 17 C 3.566787 3.638726 1.394837 3.627888 4.912455 18 C 3.672768 4.411486 5.890146 4.293155 2.217674 19 C 4.447942 4.387758 2.448930 4.861446 5.831887 20 C 4.744414 4.798261 2.438517 4.689120 6.168432 21 C 4.830000 2.528390 3.457171 6.033326 5.413929 22 C 3.915466 4.550975 6.181964 4.770493 2.436315 23 C 5.075486 5.073448 2.792509 5.193765 6.529339 24 C 4.940965 5.523384 7.021068 5.352489 3.585949 25 C 5.612497 3.475175 4.082594 6.531443 6.171967 26 C 6.160238 6.702120 8.326403 6.589012 4.722663 27 C 5.225514 5.711073 7.009050 5.440893 4.126262 28 C 7.354023 7.815906 9.424142 7.674348 5.972586 29 C 6.586910 6.981311 8.277484 6.708838 5.510976 30 C 7.538180 7.938262 9.403702 7.727249 6.302780 31 C 8.918855 9.261895 10.705410 9.041188 7.719868 32 H 1.093365 2.820496 2.635003 2.149417 2.110283 33 H 2.842421 1.091645 3.462462 4.184130 2.624582 34 H 2.746315 1.088994 2.863378 4.224627 3.072061 35 H 2.167528 4.191454 3.541842 1.090541 2.755407 36 H 2.171095 4.245487 2.704394 1.092558 3.447472 37 H 2.163664 4.706010 4.018053 1.092472 2.726363 38 H 3.224524 2.424425 2.713289 3.780562 3.755180 39 H 3.754189 3.880565 2.130386 3.632987 4.938546 40 H 5.160985 5.067901 3.424309 5.642211 6.474698 41 H 5.625383 5.706335 3.422501 5.391674 7.024037 42 H 4.988216 2.864112 3.753961 6.272680 5.568805 43 H 4.950312 5.421650 7.181542 5.813712 3.495944 44 H 6.467606 4.458281 4.880376 7.254682 7.021453 45 H 6.339009 6.919248 8.607155 6.862904 4.846296 46 H 4.582242 5.064807 6.148136 4.725478 3.726067 47 H 8.289472 8.741248 10.415352 8.630611 6.866239 48 H 7.053917 7.381376 8.513381 7.062830 6.144086 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630650 6.796586 0.000000 19 C 1.383844 2.783026 7.992349 0.000000 20 C 2.756225 1.390722 8.135464 2.424631 0.000000 21 C 3.512380 4.148120 6.838736 4.232063 4.781299 22 C 6.655624 7.280508 1.367535 8.011005 8.550699 23 C 2.364932 2.384076 8.635266 1.385992 1.384964 24 C 7.900640 7.769675 1.475730 9.254113 9.142522 25 C 4.683561 4.172882 7.312063 5.294951 4.835526 26 C 9.124054 9.134155 2.510070 10.489341 10.501451 27 C 8.073991 7.529165 2.484028 9.380343 8.907233 28 C 10.313334 10.122891 3.780523 11.671300 11.503039 29 C 9.392729 8.694670 3.763653 10.680868 10.061085 30 C 10.435053 9.928046 4.269726 11.759717 11.305270 31 C 11.782758 11.147399 5.704878 13.092403 12.514152 32 H 2.751853 3.850747 4.310096 3.981828 4.821014 33 H 4.138179 4.472454 3.619679 5.461238 5.724427 34 H 2.923715 4.160398 4.698428 4.202771 5.158034 35 H 4.564991 3.834041 4.109682 5.586837 4.990280 36 H 3.376342 3.005781 5.356381 4.163219 3.854763 37 H 4.557711 4.631222 4.321735 5.526042 5.585004 38 H 3.997027 2.872018 4.913606 5.044929 4.186296 39 H 3.350796 1.082980 6.587144 3.865970 2.145392 40 H 2.151590 3.865414 8.647565 1.082443 3.409931 41 H 3.839270 2.163318 8.901879 3.399868 1.083117 42 H 3.414245 4.635118 7.089865 4.061207 5.148894 43 H 7.572896 8.317608 2.212394 8.918015 9.574952 44 H 5.567835 4.711638 8.038202 6.062643 5.265398 45 H 9.261904 9.535252 2.740412 10.627852 10.875431 46 H 7.297211 6.558447 2.673217 8.561336 7.928102 47 H 11.252612 11.157871 4.654854 12.618263 12.535759 48 H 9.718168 8.765433 4.630819 10.952420 10.099492 21 22 23 24 25 21 C 0.000000 22 C 6.887333 0.000000 23 C 4.794548 8.844253 0.000000 24 C 7.842797 2.537961 9.783399 0.000000 25 C 2.091246 7.716302 5.337248 8.016385 0.000000 26 C 8.967232 3.031489 11.090603 1.400540 9.218422 27 C 7.913250 3.763722 9.721621 1.400287 7.725150 28 C 9.997917 4.411660 12.189116 2.421712 10.037700 29 C 9.060958 4.946696 10.951934 2.422017 8.680415 30 C 10.041085 5.208074 12.127642 2.794181 9.794669 31 C 11.273127 6.619277 13.399304 4.229355 10.875339 32 H 4.832868 4.221158 4.846480 5.693974 5.970367 33 H 3.238717 3.841611 6.110626 4.617430 3.884656 34 H 2.644430 4.518843 5.146732 5.957069 4.136183 35 H 6.344020 4.880314 5.735662 4.918057 6.514013 36 H 6.020476 5.791763 4.337598 6.413044 6.495635 37 H 6.910880 4.657122 5.955541 5.393397 7.552059 38 H 3.705223 5.656740 5.086858 5.589324 3.184949 39 H 4.597688 7.261363 3.369164 7.389558 4.184143 40 H 4.722184 8.516322 2.161374 9.973840 6.025198 41 H 5.586013 9.420457 2.144239 9.811820 5.309735 42 H 1.080322 6.934639 4.877441 8.213007 3.150604 43 H 7.626295 1.079884 9.814505 2.942816 8.520955 44 H 3.135507 8.553594 5.900169 8.606732 1.080408 45 H 9.181906 2.744292 11.344301 2.162215 9.657873 46 H 7.224815 4.025791 8.807390 2.146563 6.917653 47 H 10.897347 5.074756 13.184621 3.404373 10.999536 48 H 9.329332 5.885049 11.093205 3.404988 8.710994 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385513 2.788430 0.000000 29 C 2.788791 1.385925 2.426247 0.000000 30 C 2.408160 2.407851 1.399916 1.399335 0.000000 31 C 3.719975 3.720276 2.453950 2.454140 1.435175 32 H 6.804072 6.149048 8.073899 7.527523 8.390982 33 H 5.756597 4.829549 6.831429 6.067940 6.965613 34 H 7.022471 6.363284 8.229913 7.673282 8.517297 35 H 6.212659 4.760587 7.163788 5.941253 7.048059 36 H 7.670272 6.421704 8.739093 7.660390 8.735956 37 H 6.493544 5.653212 7.607696 6.899946 7.786117 38 H 6.948284 5.179188 7.790030 6.255411 7.490098 39 H 8.782568 6.971006 9.663552 8.043855 9.336338 40 H 11.151045 10.207643 12.381736 11.535423 12.558857 41 H 11.193597 9.449034 12.122418 10.524265 11.819194 42 H 9.269080 8.449440 10.381941 9.654749 10.557814 43 H 2.929256 4.299795 4.257868 5.300494 5.283169 44 H 9.812522 8.165030 10.524551 9.001270 10.154719 45 H 1.084250 3.402126 2.131706 3.872878 3.385083 46 H 3.392269 1.083452 3.871827 2.146058 3.393317 47 H 2.146753 3.872376 1.083963 3.408204 2.157630 48 H 3.872850 2.147710 3.408181 1.084067 2.156841 31 32 33 34 35 31 C 0.000000 32 H 9.797639 0.000000 33 H 8.279994 3.311557 0.000000 34 H 9.881619 2.593451 1.778246 0.000000 35 H 8.297349 3.058462 4.283674 4.731036 0.000000 36 H 10.023569 2.492696 4.743827 4.530603 1.775890 37 H 9.104949 2.474293 4.898180 4.856515 1.774433 38 H 8.657084 4.034847 2.572965 3.479262 3.481582 39 H 10.486725 4.306517 4.508693 4.617560 3.519720 40 H 13.918253 4.512049 6.141369 4.678153 6.462489 41 H 12.964515 5.796924 6.571620 6.157900 5.546068 42 H 11.838085 4.756688 3.631630 2.540429 6.742966 43 H 6.623092 5.156468 4.672059 5.293134 5.938385 44 H 11.140254 6.907353 4.774986 5.187851 7.120868 45 H 4.583587 6.828701 6.010523 7.074713 6.645633 46 H 4.597360 5.589299 4.285723 5.829127 3.957866 47 H 2.675790 8.947866 7.745519 9.087524 8.164266 48 H 2.675800 8.059543 6.519345 8.176881 6.185928 36 37 38 39 40 36 H 0.000000 37 H 1.772351 0.000000 38 H 3.979533 4.815698 0.000000 39 H 3.151375 4.690614 2.393379 0.000000 40 H 4.971281 6.179835 6.022412 4.948336 0.000000 41 H 4.519477 6.286159 4.733291 2.493969 4.298036 42 H 6.246864 7.043315 4.522595 5.255983 4.319710 43 H 6.830328 5.623671 6.645308 8.319242 9.356047 44 H 7.183195 8.308170 3.708711 4.558554 6.823796 45 H 7.950902 6.657191 7.499877 9.294326 11.201780 46 H 5.629319 5.097564 4.221464 5.944210 9.440941 47 H 9.707428 8.494221 8.836025 10.724375 13.291433 48 H 7.930190 7.346904 6.311248 8.009150 11.864261 41 42 43 44 45 41 H 0.000000 42 H 6.044291 0.000000 43 H 10.463690 7.605554 0.000000 44 H 5.539982 4.166532 9.361266 0.000000 45 H 11.637210 9.361820 2.294447 10.333674 0.000000 46 H 8.425882 7.830210 4.766531 7.327467 4.294915 47 H 13.175459 11.234747 4.714479 11.496621 2.454799 48 H 10.459791 10.016666 6.316544 8.908749 4.956908 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478184 4.303230 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833625 0.0627130 0.0596641 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9123552692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8702397030 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.000026 0.000060 -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 3.89D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1654 1501. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2445 949. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600461 A.U. after 7 cycles NFock= 7 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 0.000002513 -0.000006711 -0.000005983 2 9 0.000001968 -0.000002518 0.000003390 3 9 -0.000011313 0.000001403 -0.000003555 4 8 -0.000008122 0.000004563 -0.000002559 5 7 -0.000006033 0.000018838 0.000024199 6 7 -0.000005941 -0.000006850 0.000000755 7 7 -0.000003325 -0.000001667 0.000001686 8 7 0.000001092 -0.000003014 0.000002103 9 7 -0.000009339 0.000010359 0.000011212 10 6 -0.000002584 -0.000006718 0.000004495 11 6 0.000000134 0.000010750 -0.000004892 12 6 -0.000002291 -0.000010814 -0.000010960 13 6 -0.000000953 -0.000003808 0.000014677 14 6 -0.000001202 0.000005495 0.000002754 15 6 0.000002531 0.000001877 -0.000005546 16 6 0.000017304 0.000002899 -0.000010717 17 6 -0.000002148 0.000003809 -0.000005520 18 6 0.000012560 -0.000001160 0.000005807 19 6 -0.000021984 -0.000000491 -0.000016319 20 6 0.000001063 0.000002740 -0.000001832 21 6 0.000000355 -0.000016380 -0.000001193 22 6 -0.000003079 0.000001759 -0.000005137 23 6 0.000016110 -0.000000830 0.000019911 24 6 -0.000000328 -0.000003764 -0.000005335 25 6 0.000010887 0.000003166 0.000000932 26 6 -0.000006032 -0.000002755 -0.000009543 27 6 -0.000000450 -0.000002075 0.000014210 28 6 -0.000003000 0.000004714 -0.000013851 29 6 0.000004303 0.000003507 -0.000001189 30 6 -0.000004657 0.000006055 0.000016411 31 6 0.000016938 -0.000015374 -0.000025506 32 1 -0.000002021 -0.000006631 0.000001801 33 1 0.000001766 -0.000000178 -0.000001843 34 1 0.000001264 0.000000722 0.000002348 35 1 -0.000001802 0.000001278 -0.000002348 36 1 -0.000002681 -0.000000307 -0.000005467 37 1 0.000001952 -0.000001032 -0.000006306 38 1 0.000007993 0.000002430 0.000003123 39 1 -0.000002457 0.000004010 0.000001856 40 1 0.000004137 -0.000000473 0.000001172 41 1 0.000000596 0.000004196 0.000002565 42 1 0.000000627 -0.000001682 0.000006710 43 1 0.000001395 -0.000001966 -0.000002774 44 1 -0.000002503 0.000003209 0.000007272 45 1 -0.000000483 -0.000005311 0.000002139 46 1 -0.000002898 0.000002392 -0.000003218 47 1 -0.000000029 -0.000001078 -0.000001410 48 1 0.000000169 0.000003417 0.000001475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025506 RMS 0.000007310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023713 RMS 0.000003444 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= -3.01D-08 DEPred=-3.73D-08 R= 8.07D-01 Trust test= 8.07D-01 RLast= 3.36D-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 --- 0.00840 0.00952 0.01269 0.01493 0.01650 Eigenvalues --- 0.01686 0.01753 0.01820 0.01999 0.02089 Eigenvalues --- 0.02098 0.02151 0.02159 0.02172 0.02189 Eigenvalues --- 0.02194 0.02204 0.02213 0.02217 0.02218 Eigenvalues --- 0.02244 0.02250 0.02277 0.02286 0.02296 Eigenvalues --- 0.02388 0.02426 0.02498 0.02501 0.02686 Eigenvalues --- 0.02884 0.03816 0.04493 0.04915 0.05094 Eigenvalues --- 0.05464 0.05612 0.05688 0.05899 0.06456 Eigenvalues --- 0.07199 0.07658 0.08290 0.09281 0.12717 Eigenvalues --- 0.14738 0.15767 0.15935 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16028 0.16076 0.16118 0.16282 0.17036 Eigenvalues --- 0.17580 0.19088 0.20462 0.21955 0.22340 Eigenvalues --- 0.22766 0.23097 0.23495 0.23723 0.24100 Eigenvalues --- 0.24298 0.24515 0.24768 0.24977 0.24992 Eigenvalues --- 0.25032 0.25204 0.25771 0.25870 0.26956 Eigenvalues --- 0.27643 0.28728 0.28959 0.29447 0.30409 Eigenvalues --- 0.31417 0.32498 0.32850 0.33657 0.34502 Eigenvalues --- 0.34534 0.34628 0.34659 0.34879 0.35135 Eigenvalues --- 0.35383 0.35490 0.35494 0.35591 0.35628 Eigenvalues --- 0.35679 0.35769 0.35862 0.35980 0.36049 Eigenvalues --- 0.36510 0.39422 0.40551 0.41967 0.42591 Eigenvalues --- 0.43035 0.43556 0.44871 0.45821 0.46544 Eigenvalues --- 0.46692 0.46856 0.47557 0.47650 0.47784 Eigenvalues --- 0.48293 0.48457 0.49437 0.49796 0.52561 Eigenvalues --- 0.52890 0.53355 0.54977 0.56753 0.61411 Eigenvalues --- 0.62878 0.66056 1.29092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.52615545D-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: 1.30378 -0.13358 -0.17019 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00056375 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 3.29768 -0.00000 0.00003 0.00001 0.00004 3.29772 R2 3.24196 -0.00000 -0.00001 -0.00000 -0.00002 3.24194 R3 2.55539 0.00000 0.00000 0.00001 0.00001 2.55541 R4 2.53426 0.00001 -0.00001 0.00001 0.00001 2.53427 R5 2.65830 0.00000 -0.00001 -0.00000 -0.00001 2.65828 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00001 1.83769 R7 2.55765 0.00000 -0.00002 0.00000 -0.00002 2.55763 R8 2.73937 0.00000 -0.00000 0.00001 0.00001 2.73937 R9 2.53318 -0.00001 -0.00000 -0.00001 -0.00001 2.53317 R10 2.45175 -0.00000 0.00001 -0.00001 -0.00000 2.45175 R11 2.60645 0.00001 0.00001 0.00002 0.00003 2.60648 R12 2.49801 -0.00001 -0.00000 -0.00001 -0.00001 2.49800 R13 2.50122 0.00000 0.00001 0.00000 0.00001 2.50124 R14 2.56125 0.00000 0.00002 0.00001 0.00002 2.56127 R15 2.19207 -0.00001 0.00001 -0.00000 0.00000 2.19208 R16 2.94492 -0.00000 0.00001 -0.00001 -0.00000 2.94492 R17 2.92719 -0.00000 -0.00001 -0.00000 -0.00001 2.92718 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 2.84880 0.00000 -0.00001 0.00000 -0.00001 2.84880 R21 2.06616 0.00001 -0.00001 0.00001 0.00000 2.06616 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63410 -0.00001 -0.00001 -0.00002 -0.00003 2.63407 R25 2.63586 0.00000 0.00001 0.00002 0.00003 2.63589 R26 2.06082 -0.00000 0.00001 -0.00000 0.00001 2.06083 R27 2.06464 0.00000 -0.00000 0.00001 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61509 0.00001 -0.00000 0.00002 0.00002 2.61510 R30 2.62808 -0.00000 -0.00001 -0.00001 -0.00002 2.62807 R31 2.04654 -0.00000 0.00000 -0.00001 -0.00000 2.04653 R32 2.58427 -0.00001 -0.00001 -0.00001 -0.00002 2.58425 R33 2.78873 -0.00001 -0.00001 -0.00001 -0.00002 2.78870 R34 2.61915 -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 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R39 2.04068 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00001 0.00000 -0.00001 -0.00001 2.64663 R41 2.64616 -0.00001 -0.00000 -0.00001 -0.00001 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 -0.00000 2.04167 R43 2.61824 0.00000 0.00002 0.00001 0.00002 2.61826 R44 2.04894 0.00001 -0.00001 0.00001 0.00000 2.04894 R45 2.61902 0.00001 0.00000 0.00001 0.00001 2.61903 R46 2.04743 0.00000 0.00000 0.00001 0.00001 2.04744 R47 2.64546 -0.00001 -0.00000 -0.00001 -0.00002 2.64544 R48 2.04839 0.00000 -0.00001 -0.00000 -0.00001 2.04839 R49 2.64436 -0.00000 0.00001 -0.00000 0.00001 2.64437 R50 2.04859 -0.00000 -0.00001 -0.00000 -0.00001 2.04858 R51 2.71209 0.00001 -0.00001 0.00002 0.00001 2.71210 A1 1.56198 0.00000 -0.00001 0.00000 -0.00001 1.56198 A2 1.87486 0.00001 -0.00002 0.00004 0.00002 1.87488 A3 2.09760 -0.00001 0.00001 -0.00004 -0.00003 2.09758 A4 1.91103 0.00000 0.00000 0.00001 0.00002 1.91105 A5 2.26769 0.00000 0.00001 0.00001 0.00002 2.26771 A6 1.95227 0.00000 -0.00002 0.00001 -0.00001 1.95226 A7 1.79218 0.00000 -0.00000 -0.00000 -0.00000 1.79218 A8 1.79121 0.00000 -0.00002 0.00001 -0.00001 1.79120 A9 1.87558 0.00000 0.00002 -0.00002 0.00000 1.87558 A10 1.90166 -0.00000 0.00001 0.00000 0.00001 1.90167 A11 1.92929 0.00000 -0.00002 0.00002 -0.00000 1.92929 A12 1.92496 0.00000 -0.00002 -0.00001 -0.00004 1.92493 A13 1.91075 -0.00000 -0.00001 -0.00001 -0.00002 1.91074 A14 1.92113 0.00000 0.00002 0.00002 0.00004 1.92117 A15 1.94511 -0.00000 0.00002 -0.00000 0.00002 1.94514 A16 1.96070 0.00000 -0.00000 -0.00000 -0.00001 1.96070 A17 1.85601 0.00000 -0.00002 0.00002 -0.00000 1.85600 A18 1.92593 0.00000 -0.00002 0.00000 -0.00002 1.92591 A19 1.89809 -0.00000 0.00000 -0.00001 -0.00001 1.89808 A20 1.87430 -0.00000 0.00002 -0.00001 0.00001 1.87432 A21 1.93203 0.00000 -0.00002 0.00004 0.00002 1.93205 A22 1.89686 -0.00000 -0.00000 -0.00003 -0.00003 1.89683 A23 1.87800 -0.00000 0.00002 -0.00001 0.00001 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 0.00000 1.90042 A25 1.94866 0.00000 -0.00000 0.00000 -0.00000 1.94866 A26 1.90708 0.00000 -0.00001 -0.00000 -0.00001 1.90707 A27 2.14469 0.00000 0.00004 0.00001 0.00005 2.14474 A28 2.10705 0.00000 -0.00002 -0.00000 -0.00003 2.10702 A29 2.03143 -0.00000 -0.00001 -0.00001 -0.00002 2.03141 A30 1.92576 -0.00000 0.00001 0.00000 0.00001 1.92577 A31 1.92860 0.00000 0.00000 0.00002 0.00002 1.92862 A32 1.91844 0.00000 -0.00001 0.00001 -0.00000 1.91844 A33 1.90019 -0.00000 -0.00000 -0.00001 -0.00001 1.90018 A34 1.89801 -0.00000 0.00000 -0.00001 -0.00001 1.89800 A35 1.89217 -0.00000 -0.00000 -0.00000 -0.00001 1.89217 A36 1.98579 -0.00000 0.00001 -0.00001 -0.00000 1.98579 A37 2.11337 -0.00000 -0.00002 -0.00001 -0.00003 2.11334 A38 2.18398 0.00001 0.00001 0.00002 0.00003 2.18401 A39 2.08223 -0.00000 -0.00000 -0.00000 -0.00001 2.08222 A40 2.04237 -0.00000 -0.00001 -0.00001 -0.00002 2.04234 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 2.06015 0.00000 -0.00000 0.00000 0.00000 2.06016 A44 2.09042 -0.00000 -0.00001 -0.00000 -0.00001 2.09042 A45 2.00374 -0.00000 0.00001 -0.00001 0.00000 2.00375 A46 2.07384 0.00000 0.00000 0.00000 0.00001 2.07384 A47 2.20553 0.00000 -0.00002 0.00000 -0.00001 2.20551 A48 2.04655 -0.00000 -0.00000 -0.00001 -0.00001 2.04654 A49 2.11171 -0.00000 0.00000 -0.00002 -0.00001 2.11170 A50 2.12493 0.00000 -0.00000 0.00002 0.00002 2.12494 A51 2.06629 0.00000 0.00000 0.00001 0.00001 2.06630 A52 2.12003 -0.00000 -0.00000 -0.00001 -0.00001 2.12002 A53 2.09687 0.00000 0.00000 -0.00000 0.00000 2.09687 A54 1.92757 -0.00001 0.00001 -0.00002 -0.00001 1.92757 A55 2.14143 0.00000 -0.00004 0.00000 -0.00003 2.14139 A56 2.21416 0.00000 0.00003 0.00001 0.00004 2.21421 A57 1.92097 0.00000 0.00001 0.00001 0.00001 1.92098 A58 2.11080 0.00000 0.00001 0.00000 0.00001 2.11081 A59 2.25132 -0.00000 -0.00002 -0.00001 -0.00003 2.25130 A60 2.06824 0.00000 0.00001 0.00001 0.00002 2.06826 A61 2.08401 -0.00000 0.00000 -0.00001 -0.00001 2.08400 A62 2.13094 0.00000 -0.00001 -0.00000 -0.00001 2.13093 A63 2.12096 -0.00000 -0.00000 -0.00000 -0.00000 2.12095 A64 2.08475 0.00000 -0.00001 0.00001 0.00000 2.08475 A65 2.07748 -0.00000 0.00001 -0.00001 0.00000 2.07749 A66 2.00265 -0.00000 0.00001 -0.00001 0.00000 2.00265 A67 2.12363 0.00001 -0.00001 0.00002 0.00001 2.12364 A68 2.15690 -0.00000 -0.00000 -0.00001 -0.00001 2.15688 A69 2.10726 0.00000 -0.00001 0.00000 -0.00001 2.10725 A70 2.10184 -0.00000 -0.00001 -0.00000 -0.00001 2.10182 A71 2.07402 0.00000 0.00001 0.00000 0.00002 2.07404 A72 2.10750 0.00000 0.00000 0.00001 0.00001 2.10751 A73 2.07770 0.00000 -0.00000 0.00000 0.00000 2.07770 A74 2.09799 -0.00000 -0.00000 -0.00001 -0.00001 2.09797 A75 2.08852 0.00000 -0.00001 0.00001 -0.00000 2.08852 A76 2.09905 -0.00000 0.00000 -0.00001 -0.00001 2.09904 A77 2.09560 -0.00000 0.00001 0.00000 0.00001 2.09561 A78 2.08829 0.00000 -0.00002 -0.00000 -0.00002 2.08827 A79 2.09987 0.00000 0.00001 0.00000 0.00001 2.09989 A80 2.09502 -0.00000 0.00001 -0.00000 0.00001 2.09503 A81 2.09729 -0.00000 0.00002 -0.00001 0.00001 2.09730 A82 2.09246 0.00000 -0.00002 0.00001 -0.00001 2.09245 A83 2.09343 -0.00000 -0.00000 0.00000 -0.00000 2.09343 A84 3.14161 -0.00001 0.00001 -0.00006 -0.00005 3.14157 A85 3.14137 -0.00002 0.00012 -0.00084 -0.00072 3.14065 D1 0.00683 0.00000 -0.00000 0.00002 0.00001 0.00684 D2 3.13891 0.00000 -0.00001 0.00004 0.00002 3.13893 D3 -0.00524 -0.00000 0.00000 -0.00004 -0.00004 -0.00527 D4 3.12269 -0.00000 -0.00004 -0.00003 -0.00007 3.12262 D5 -2.84387 0.00000 -0.00004 0.00030 0.00026 -2.84361 D6 -0.75815 0.00000 -0.00005 0.00027 0.00023 -0.75792 D7 1.35509 0.00001 -0.00002 0.00031 0.00028 1.35538 D8 3.03780 0.00000 0.00019 -0.00010 0.00009 3.03789 D9 0.00974 0.00000 -0.00002 -0.00003 -0.00005 0.00969 D10 -1.02742 -0.00000 0.00007 -0.00026 -0.00018 -1.02760 D11 1.05893 -0.00000 0.00007 -0.00025 -0.00019 1.05874 D12 3.12210 -0.00000 0.00007 -0.00028 -0.00021 3.12189 D13 1.97445 -0.00000 0.00033 -0.00035 -0.00002 1.97443 D14 -2.22239 -0.00000 0.00033 -0.00034 -0.00002 -2.22240 D15 -0.15922 -0.00001 0.00033 -0.00037 -0.00004 -0.15926 D16 -0.01591 -0.00000 0.00002 0.00007 0.00008 -0.01583 D17 3.13205 -0.00000 -0.00005 0.00002 -0.00003 3.13203 D18 -3.02945 0.00000 -0.00022 0.00015 -0.00007 -3.02952 D19 0.11852 0.00000 -0.00029 0.00011 -0.00018 0.11834 D20 -0.00634 -0.00000 0.00001 0.00001 0.00002 -0.00633 D21 -3.13797 -0.00000 0.00002 -0.00001 0.00001 -3.13796 D22 0.00218 -0.00000 -0.00001 -0.00004 -0.00005 0.00213 D23 -3.12653 -0.00000 0.00004 -0.00002 0.00001 -3.12652 D24 -0.00069 -0.00000 0.00002 -0.00001 0.00000 -0.00069 D25 3.13556 -0.00000 0.00001 0.00002 0.00003 3.13559 D26 0.01432 -0.00000 -0.00001 -0.00007 -0.00007 0.01425 D27 -3.13398 -0.00000 0.00007 -0.00002 0.00004 -3.13393 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 -0.92101 -0.00000 0.00003 -0.00002 0.00000 -0.92101 D31 1.25062 -0.00000 0.00002 -0.00003 -0.00001 1.25061 D32 -2.98691 -0.00000 0.00002 -0.00002 0.00000 -2.98691 D33 -2.99179 -0.00000 0.00001 -0.00001 0.00000 -2.99179 D34 -0.82016 0.00000 0.00000 -0.00001 -0.00001 -0.82016 D35 1.22550 0.00000 0.00001 -0.00001 0.00000 1.22550 D36 1.17501 -0.00000 0.00001 -0.00002 -0.00001 1.17500 D37 -2.93654 0.00000 -0.00000 -0.00002 -0.00002 -2.93656 D38 -0.89088 0.00000 0.00001 -0.00002 -0.00001 -0.89089 D39 1.23043 -0.00000 0.00003 -0.00007 -0.00004 1.23039 D40 -0.85377 0.00000 0.00004 -0.00006 -0.00002 -0.85380 D41 -2.96094 -0.00000 0.00004 -0.00005 -0.00001 -2.96095 D42 -2.99798 -0.00000 0.00004 -0.00010 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-0.00014 -0.00017 -3.12407 D61 1.05691 0.00000 -0.00004 -0.00014 -0.00017 1.05673 D62 -1.03078 -0.00000 -0.00003 -0.00015 -0.00018 -1.03095 D63 1.92988 0.00000 0.00012 -0.00002 0.00010 1.92998 D64 -1.22236 0.00000 0.00011 0.00000 0.00011 -1.22225 D65 -2.17111 0.00000 0.00014 -0.00002 0.00011 -2.17100 D66 0.95984 -0.00000 0.00012 -0.00000 0.00012 0.95996 D67 -0.10484 -0.00000 0.00014 -0.00004 0.00010 -0.10474 D68 3.02610 -0.00000 0.00013 -0.00002 0.00011 3.02621 D69 -0.00454 0.00000 0.00004 0.00005 0.00010 -0.00444 D70 3.13091 0.00000 0.00006 0.00002 0.00008 3.13099 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 -3.13282 -0.00000 -0.00005 -0.00003 -0.00008 -3.13290 D74 0.01622 -0.00000 -0.00006 -0.00004 -0.00010 0.01612 D75 0.00281 -0.00000 0.00001 -0.00002 -0.00001 0.00280 D76 -3.13134 -0.00000 0.00000 -0.00003 -0.00003 -3.13137 D77 3.13847 0.00000 0.00002 -0.00002 -0.00001 3.13847 D78 -0.00160 0.00000 0.00002 -0.00002 0.00000 -0.00160 D79 0.00290 0.00000 0.00001 0.00001 0.00001 0.00291 D80 -3.13718 0.00000 0.00000 0.00002 0.00002 -3.13716 D81 0.00045 0.00000 -0.00001 0.00001 0.00000 0.00045 D82 -3.14078 -0.00000 0.00001 0.00000 0.00001 -3.14078 D83 3.13447 0.00000 -0.00000 0.00002 0.00002 3.13449 D84 -0.00676 0.00000 0.00002 0.00001 0.00003 -0.00674 D85 0.00297 0.00000 0.00000 0.00005 0.00005 0.00302 D86 -3.12354 0.00000 0.00005 0.00004 0.00009 -3.12346 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 -2.92847 0.00000 0.00068 0.00019 0.00087 -2.92759 D90 0.21470 0.00000 0.00064 0.00023 0.00087 0.21558 D91 0.22764 0.00000 0.00073 0.00021 0.00094 0.22858 D92 -2.91237 0.00000 0.00069 0.00025 0.00094 -2.91143 D93 -3.14126 0.00000 -0.00001 0.00001 -0.00000 -3.14126 D94 0.00070 -0.00000 -0.00001 -0.00002 -0.00002 0.00067 D95 -0.00119 0.00000 -0.00001 -0.00000 -0.00001 -0.00120 D96 3.14076 -0.00000 -0.00000 -0.00003 -0.00003 3.14073 D97 3.13966 -0.00000 0.00001 -0.00002 -0.00000 3.13966 D98 -0.00230 0.00000 0.00001 0.00001 0.00002 -0.00228 D99 -0.00228 -0.00000 -0.00000 -0.00001 -0.00001 -0.00229 D100 3.13894 0.00000 -0.00001 0.00002 0.00001 3.13895 D101 -3.13073 0.00000 -0.00001 0.00002 0.00000 -3.13073 D102 0.02388 0.00000 0.00002 0.00001 0.00003 0.02391 D103 0.00929 -0.00000 0.00003 -0.00003 0.00000 0.00929 D104 -3.11928 -0.00000 0.00006 -0.00003 0.00003 -3.11925 D105 3.13288 -0.00000 0.00002 -0.00001 0.00001 3.13289 D106 -0.00616 -0.00000 0.00002 -0.00002 0.00000 -0.00615 D107 -0.00717 0.00000 -0.00002 0.00003 0.00001 -0.00716 D108 3.13697 0.00000 -0.00002 0.00003 0.00001 3.13698 D109 -0.00519 -0.00000 -0.00002 -0.00000 -0.00002 -0.00521 D110 -3.14013 0.00000 0.00001 0.00000 0.00001 -3.14012 D111 3.12359 -0.00000 -0.00005 0.00000 -0.00005 3.12353 D112 -0.01135 0.00000 -0.00002 0.00001 -0.00001 -0.01137 D113 0.00100 0.00000 0.00000 -0.00000 0.00000 0.00100 D114 -3.13859 -0.00000 -0.00001 -0.00001 -0.00002 -3.13861 D115 3.14001 0.00000 0.00001 0.00000 0.00001 3.14001 D116 0.00042 -0.00000 -0.00001 -0.00001 -0.00001 0.00040 D117 -0.00113 0.00000 0.00001 0.00003 0.00004 -0.00109 D118 -3.13991 0.00000 0.00002 0.00005 0.00007 -3.13984 D119 3.13382 0.00000 -0.00003 0.00003 0.00000 3.13382 D120 -0.00496 0.00000 -0.00001 0.00005 0.00003 -0.00492 D121 0.00321 -0.00000 0.00000 -0.00003 -0.00003 0.00319 D122 -3.14119 -0.00000 -0.00001 -0.00005 -0.00006 -3.14125 D123 -3.14037 -0.00000 0.00002 -0.00002 -0.00001 -3.14038 D124 -0.00159 -0.00000 0.00000 -0.00004 -0.00004 -0.00164 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003404 0.000006 NO RMS Displacement 0.000564 0.000004 NO Predicted change in Energy=-2.210583D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763039 -1.701539 2.596015 2 9 0 -3.550065 -0.998919 1.766502 3 9 0 -6.991744 -0.957157 -1.399531 4 8 0 -0.814849 0.236729 -1.265691 5 7 0 -2.119289 2.019048 0.701056 6 7 0 1.555717 -1.052572 0.249792 7 7 0 -1.849630 2.725730 -0.421301 8 7 0 -3.658400 3.572617 0.625278 9 7 0 8.633110 0.990187 -1.670566 10 6 0 -1.514164 -0.222245 -0.134711 11 6 0 -0.878737 -1.580799 0.288524 12 6 0 -1.367120 0.817462 1.004054 13 6 0 -2.998782 -0.432916 -0.467846 14 6 0 -0.818796 -2.561618 -0.886991 15 6 0 0.489430 -1.408404 0.897629 16 6 0 -3.943218 -0.805630 0.487171 17 6 0 -3.470753 -0.247918 -1.767319 18 6 0 2.658949 -0.984268 1.074807 19 6 0 -5.286261 -0.988048 0.207867 20 6 0 -4.809855 -0.420357 -2.100717 21 6 0 -3.203192 2.530055 1.301856 22 6 0 2.417444 -1.300563 2.383149 23 6 0 -5.695349 -0.787513 -1.101092 24 6 0 3.954025 -0.573995 0.498438 25 6 0 -2.799680 3.644852 -0.420859 26 6 0 5.152054 -0.725273 1.207904 27 6 0 3.990644 -0.018421 -0.786389 28 6 0 6.357498 -0.322678 0.656088 29 6 0 5.190686 0.385671 -1.349775 30 6 0 6.379732 0.235908 -0.627355 31 6 0 7.625942 0.652599 -1.204477 32 1 0 -1.530299 -1.997686 1.061261 33 1 0 -0.312967 1.081594 1.107428 34 1 0 -1.734951 0.429104 1.952623 35 1 0 -0.160029 -2.178513 -1.667082 36 1 0 -1.814879 -2.714327 -1.309112 37 1 0 -0.436313 -3.526886 -0.547191 38 1 0 -1.013088 1.183450 -1.366233 39 1 0 -2.757825 0.032594 -2.532752 40 1 0 -5.983304 -1.274205 0.984992 41 1 0 -5.163600 -0.274314 -3.113968 42 1 0 -3.611995 2.120875 2.214297 43 1 0 3.102317 -1.307612 3.218044 44 1 0 -2.867665 4.390896 -1.199369 45 1 0 5.152455 -1.171754 2.195960 46 1 0 3.064483 0.094710 -1.337121 47 1 0 7.280380 -0.444594 1.211419 48 1 0 5.210494 0.817461 -2.343937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447992 0.000000 3 F 8.755292 4.676608 0.000000 4 O 4.599933 4.266430 6.292639 0.000000 5 N 5.073604 3.505770 6.083673 2.957418 0.000000 6 N 2.560128 5.326565 8.705657 3.094926 4.810838 7 N 5.960784 4.642302 6.400150 2.824693 1.353440 8 N 7.158886 4.713075 5.977448 4.773855 2.188191 9 N 9.348108 12.814044 15.748069 9.486599 11.058808 10 C 3.851081 2.891838 5.669546 1.406703 2.467403 11 C 2.834523 3.107892 6.372386 2.392295 3.829889 12 C 3.662961 2.940377 6.368900 2.407072 1.449613 13 C 5.014773 2.369933 4.133595 2.419617 2.855165 14 C 3.920876 4.116173 6.398615 2.823859 5.019530 15 C 1.745080 4.152124 7.838911 3.014558 4.311785 16 C 5.234379 1.352264 3.588331 3.734398 3.369165 17 C 6.251135 3.613611 3.610494 2.745968 3.613650 18 C 2.534370 6.247441 9.962879 4.363031 5.656073 19 C 6.542656 2.333204 2.343791 4.864666 4.394948 20 C 7.399856 4.108186 2.353817 4.133897 4.586914 21 C 5.942409 3.576293 5.814745 4.189967 1.340497 22 C 1.715561 6.006863 10.146892 5.111264 5.867811 23 C 7.497654 3.587483 1.341076 4.989534 4.890065 24 C 3.981655 7.622329 11.115708 5.148940 6.606820 25 C 7.097774 5.187701 6.301563 4.033435 2.089226 26 C 4.705677 8.724321 12.422734 6.530547 7.788493 27 C 4.969001 8.021279 11.039475 4.836072 6.610223 28 C 6.079683 9.992503 13.521479 7.446390 8.794408 29 C 6.287270 9.382378 12.256316 6.007971 7.765924 30 C 6.759516 10.288645 13.446785 7.222844 8.785080 31 C 8.190552 11.681496 14.707349 8.451251 10.023361 32 H 2.775350 2.361007 6.079933 3.304419 4.075637 33 H 3.334593 3.904064 7.419394 2.568536 2.075273 34 H 3.345676 2.317009 6.386903 3.352781 2.059626 35 H 4.387887 4.967221 6.945187 2.534423 5.202528 36 H 4.787631 3.925926 5.467701 3.116196 5.151532 37 H 3.827542 4.630253 7.092508 3.850238 5.928568 38 H 5.213175 4.583996 6.350405 0.972465 2.489094 39 H 6.458169 4.491687 4.493313 2.328577 3.848538 40 H 6.949184 2.570446 2.608336 5.836216 5.084953 41 H 8.352599 5.191102 2.597629 4.752781 5.392749 42 H 5.822154 3.152376 5.827241 4.846065 2.128013 43 H 2.452412 6.815897 11.105624 6.150858 6.683343 44 H 8.043924 6.189683 6.756461 4.634172 3.130071 45 H 4.439334 8.714824 12.667090 7.040992 8.080484 46 H 4.898236 7.387878 10.111282 3.882588 5.893109 47 H 6.780321 10.858818 14.518034 8.493115 9.730559 48 H 7.108329 9.845930 12.366720 6.148546 8.027547 6 7 8 9 10 6 N 0.000000 7 N 5.130529 0.000000 8 N 6.979999 2.254815 0.000000 9 N 7.612499 10.698627 12.767970 0.000000 10 C 3.203350 2.980810 4.424512 10.334215 0.000000 11 C 2.491403 4.471317 5.864949 10.046056 1.558385 12 C 3.550903 2.430214 3.603376 10.353165 1.548999 13 C 4.652144 3.361511 4.204082 11.780182 1.536051 14 C 3.034437 5.406990 6.926698 10.127579 2.553846 15 C 1.297412 4.929690 6.487622 8.869521 2.546976 16 C 5.509593 4.204632 4.389675 12.885838 2.574370 17 C 5.475546 3.644501 4.511787 12.167406 2.548394 18 C 1.379288 6.027413 7.802319 6.864848 4.411177 19 C 6.842410 5.098865 4.860435 14.184175 3.864263 20 C 6.815064 4.634785 4.969984 13.523608 3.842657 21 C 6.048906 2.199929 1.323597 12.300591 3.534359 22 C 2.314148 6.502607 7.984603 7.766250 4.791652 23 C 7.380590 5.253051 5.112754 14.449542 4.328479 24 C 2.458199 6.739178 8.669457 5.389349 5.515949 25 C 6.440889 1.321885 1.355367 11.803292 4.085202 26 C 3.736140 7.974165 9.820153 4.831785 6.818659 27 C 2.841128 6.463161 8.567160 4.832345 5.546993 28 C 4.873902 8.821026 10.746743 3.509323 7.911921 29 C 4.223762 7.476898 9.610608 3.509790 6.841123 30 C 5.069585 8.600237 10.652080 2.595176 7.922512 31 C 6.470714 9.731275 11.798766 1.159997 9.243986 32 H 3.327944 4.960909 5.978894 10.940071 2.140748 33 H 2.963475 2.720575 4.198760 9.367919 2.164666 34 H 3.990425 3.305020 3.917037 10.997227 2.197718 35 H 2.808190 5.334634 7.111189 9.346655 2.829987 36 H 4.068480 5.512135 6.831259 11.091192 2.771303 37 H 3.274995 6.411593 7.884128 10.194133 3.500365 38 H 3.769627 1.992819 4.083125 9.652932 1.934865 39 H 5.246597 3.540625 4.828659 11.463584 2.713345 40 H 7.578026 5.921520 5.387603 15.027276 4.725841 41 H 7.554455 5.218535 5.571935 13.929522 4.711376 42 H 6.374582 3.227717 2.152834 12.896248 3.925423 43 H 3.356715 7.350814 8.731917 7.730980 5.807829 44 H 7.162243 2.101086 2.150390 12.002278 4.924077 45 H 4.091247 8.430281 10.129524 5.633735 7.125826 46 H 2.472029 5.648849 7.819463 5.650016 4.744497 47 H 5.836620 9.801725 11.667839 3.492035 8.899747 48 H 4.856115 7.561969 9.750097 3.492502 7.154207 11 12 13 14 15 11 C 0.000000 12 C 2.549932 0.000000 13 C 2.526722 2.528291 0.000000 14 C 1.532134 3.910868 3.075613 0.000000 15 C 1.507518 2.900445 3.870882 2.495241 0.000000 16 C 3.167237 3.088345 1.393891 3.838466 4.492235 17 C 3.566736 3.638793 1.394851 3.627818 4.912406 18 C 3.672780 4.411402 5.890135 4.293181 2.217679 19 C 4.447935 4.387874 2.448942 4.861386 5.831901 20 C 4.744343 4.798357 2.438527 4.688996 6.168366 21 C 4.830015 2.528403 3.457285 6.033368 5.413900 22 C 3.915456 4.550918 6.181949 4.770464 2.436316 23 C 5.075439 5.073574 2.792528 5.193655 6.529310 24 C 4.940982 5.523258 7.021050 5.352559 3.585946 25 C 5.612546 3.475161 4.082896 6.531574 6.171876 26 C 6.160164 6.702329 8.326448 6.588763 4.722605 27 C 5.225642 5.710518 7.008948 5.441386 4.126314 28 C 7.353983 7.816055 9.424190 7.674187 5.972551 29 C 6.587028 6.980815 8.277396 6.709290 5.511021 30 C 7.538212 7.938099 9.403685 7.727378 6.302777 31 C 8.918895 9.261747 10.705407 9.041327 7.719870 32 H 1.093366 2.820453 2.634980 2.149405 2.110292 33 H 2.842364 1.091646 3.462489 4.184085 2.624489 34 H 2.746277 1.088993 2.863393 4.224591 3.072022 35 H 2.167532 4.191408 3.541722 1.090544 2.755469 36 H 2.171103 4.245557 2.704476 1.092560 3.447460 37 H 2.163658 4.705967 4.018109 1.092474 2.726256 38 H 3.224491 2.424365 2.713433 3.780603 3.755042 39 H 3.754145 3.880603 2.130398 3.632947 4.938488 40 H 5.160976 5.067996 3.424307 5.642153 6.474714 41 H 5.625291 5.706430 3.422506 5.391521 7.023946 42 H 4.988155 2.864095 3.753900 6.272614 5.568762 43 H 4.950304 5.421583 7.181524 5.813688 3.495949 44 H 6.467673 4.458267 4.880725 7.254853 7.021351 45 H 6.338841 6.919716 8.607230 6.862372 4.846181 46 H 4.582471 5.063850 6.147944 4.726368 3.726172 47 H 8.289385 8.741570 10.415433 8.630283 6.866178 48 H 7.054093 7.380654 8.513247 7.063512 6.144157 16 17 18 19 20 16 C 0.000000 17 C 2.370019 0.000000 18 C 6.630674 6.796554 0.000000 19 C 1.383854 2.783023 7.992369 0.000000 20 C 2.756204 1.390713 8.135416 2.424623 0.000000 21 C 3.512569 4.148320 6.838619 4.232379 4.781611 22 C 6.655652 7.280475 1.367526 8.011029 8.550653 23 C 2.364925 2.384082 8.635251 1.385980 1.384974 24 C 7.900647 7.769640 1.475718 9.254121 9.142473 25 C 4.683908 4.173363 7.311799 5.295483 4.836182 26 C 9.124137 9.134146 2.510052 10.489401 10.501408 27 C 8.073897 7.529099 2.484012 9.380281 8.907176 28 C 10.313414 10.122895 3.780514 11.671363 11.503012 29 C 9.392645 8.694614 3.763645 10.680813 10.061035 30 C 10.435050 9.928024 4.269708 11.759721 11.305235 31 C 11.782765 11.147393 5.704865 13.092418 12.514133 32 H 2.751864 3.850703 4.310104 3.981821 4.820951 33 H 4.138243 4.472514 3.619549 5.461344 5.724514 34 H 2.923792 4.160449 4.698355 4.202891 5.158119 35 H 4.564880 3.833815 4.109843 5.586671 4.989994 36 H 3.376327 3.005835 5.356427 4.163143 3.854714 37 H 4.557798 4.631217 4.321624 5.526102 5.584965 38 H 3.997150 2.872247 4.913403 5.045117 4.186539 39 H 3.350778 1.082978 6.587104 3.865965 2.145378 40 H 2.151590 3.865409 8.647582 1.082441 3.409932 41 H 3.839249 2.163305 8.901806 3.399860 1.083116 42 H 3.414251 4.635126 7.089788 4.061321 5.148988 43 H 7.572926 8.317575 2.212372 8.918045 9.574911 44 H 5.568224 4.712205 8.037893 6.063246 5.266183 45 H 9.262034 9.535239 2.740384 10.627937 10.875369 46 H 7.297021 6.558336 2.673209 8.561207 7.928024 47 H 11.252734 11.157887 4.654840 12.618357 12.535734 48 H 9.718026 8.765362 4.630811 10.952325 10.099443 21 22 23 24 25 21 C 0.000000 22 C 6.887262 0.000000 23 C 4.794921 8.844239 0.000000 24 C 7.842599 2.537935 9.783379 0.000000 25 C 2.091254 7.716086 5.337929 8.016003 0.000000 26 C 8.967503 3.031542 11.090604 1.400535 9.218510 27 C 7.912444 3.763617 9.721574 1.400280 7.724097 28 C 9.998094 4.411691 12.189129 2.421713 10.037680 29 C 9.060173 4.946613 10.951894 2.422021 8.679350 30 C 10.040786 5.208032 12.127630 2.794174 9.794138 31 C 11.272829 6.619241 13.399306 4.229353 10.874798 32 H 4.832897 4.221142 4.846435 5.693986 5.970448 33 H 3.238710 3.841520 6.110741 4.617257 3.884546 34 H 2.644470 4.518792 5.146852 5.956955 4.136195 35 H 6.343977 4.880423 5.735416 4.918271 6.514017 36 H 6.020640 5.791725 4.337503 6.413151 6.495998 37 H 6.910942 4.656966 5.955538 5.393327 7.552172 38 H 3.705212 5.656565 5.087099 5.589080 3.184988 39 H 4.597813 7.261322 3.369165 7.389520 4.184526 40 H 4.722480 8.516344 2.161373 9.973842 6.025695 41 H 5.586339 9.420388 2.144248 9.811746 5.310444 42 H 1.080322 6.934615 4.877591 8.212865 3.150621 43 H 7.626199 1.079884 9.814498 2.942763 8.520686 44 H 3.135512 8.553334 5.900964 8.606285 1.080408 45 H 9.182573 2.744433 11.344296 2.162205 9.658358 46 H 7.223493 4.025649 8.807309 2.146563 6.916029 47 H 10.897798 5.074818 13.184645 3.404369 10.999796 48 H 9.328177 5.884937 11.093152 3.404991 8.709492 26 27 28 29 30 26 C 0.000000 27 C 2.413652 0.000000 28 C 1.385524 2.788424 0.000000 29 C 2.788801 1.385929 2.426251 0.000000 30 C 2.408160 2.407845 1.399907 1.399339 0.000000 31 C 3.719978 3.720277 2.453939 2.454146 1.435179 32 H 6.803997 6.149155 8.073856 7.527624 8.391004 33 H 5.756849 4.828834 6.831602 6.067319 6.965406 34 H 7.022680 6.362775 8.230061 7.672821 8.517141 35 H 6.212541 4.761271 7.163755 5.941875 7.048328 36 H 7.670062 6.422245 8.738978 7.660913 8.736151 37 H 6.493014 5.653714 7.607279 6.900389 7.786110 38 H 6.948264 5.178614 7.789976 6.254881 7.489830 39 H 8.782543 6.970955 9.663541 8.043814 9.336318 40 H 11.151108 10.207566 12.381800 11.535354 12.558852 41 H 11.193509 9.448983 12.122349 10.524220 11.819141 42 H 9.269408 8.448717 10.382184 9.654053 10.557589 43 H 2.929369 4.299606 4.257923 5.300327 5.283085 44 H 9.812545 8.163885 10.524454 9.000082 10.154086 45 H 1.084252 3.402115 2.131728 3.872890 3.385089 46 H 3.392267 1.083457 3.871827 2.146057 3.393314 47 H 2.146757 3.872367 1.083960 3.408207 2.157624 48 H 3.872856 2.147717 3.408179 1.084063 2.156844 31 32 33 34 35 31 C 0.000000 32 H 9.797669 0.000000 33 H 8.279808 3.311494 0.000000 34 H 9.881475 2.593399 1.778240 0.000000 35 H 8.297622 3.058462 4.283642 4.730995 0.000000 36 H 10.023783 2.492635 4.743882 4.530614 1.775885 37 H 9.104948 2.474344 4.898067 4.856479 1.774429 38 H 8.656835 4.034831 2.572847 3.479214 3.481525 39 H 10.486722 4.306482 4.508730 4.617584 3.519506 40 H 13.918259 4.512039 6.141457 4.678256 6.462337 41 H 12.964479 5.796846 6.571705 6.157985 5.545735 42 H 11.837866 4.756627 3.631646 2.540444 6.742841 43 H 6.623012 5.156457 4.671956 5.293074 5.938503 44 H 11.139599 6.907458 4.774859 5.187860 7.120897 45 H 4.583598 6.828536 6.011099 7.075190 6.645235 46 H 4.597363 5.589488 4.284498 5.828276 3.959027 47 H 2.675780 8.947777 7.745901 9.087845 8.164063 48 H 2.675806 8.059697 6.518459 8.176213 6.186801 36 37 38 39 40 36 H 0.000000 37 H 1.772349 0.000000 38 H 3.979799 4.815679 0.000000 39 H 3.151510 4.690605 2.393605 0.000000 40 H 4.971180 6.179908 6.022572 4.948329 0.000000 41 H 4.519413 6.286081 4.733541 2.493944 4.298042 42 H 6.246856 7.043293 4.522530 5.255949 4.319823 43 H 6.830286 5.623529 6.645114 8.319199 9.356076 44 H 7.183633 8.308314 3.708774 4.559032 6.824369 45 H 7.950397 6.656264 7.500008 9.294284 11.201878 46 H 5.630244 5.098580 4.220519 5.944128 9.440794 47 H 9.707137 8.493562 8.836086 10.724369 13.291533 48 H 7.930967 7.347657 6.310532 8.009106 11.864145 41 42 43 44 45 41 H 0.000000 42 H 6.044404 0.000000 43 H 10.463625 7.605525 0.000000 44 H 5.540865 4.166550 9.360941 0.000000 45 H 11.637084 9.362549 2.294815 10.334102 0.000000 46 H 8.425836 7.829002 4.766284 7.325746 4.294907 47 H 13.175379 11.235267 4.714610 11.496812 2.454822 48 H 10.459768 10.015622 6.316326 8.907082 4.956916 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478187 4.303228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833464 0.0627149 0.0596641 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9032158422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8611008539 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.000003 0.000030 -0.000009 Rot= 1.000000 0.000013 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1330 231. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600462 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 -0.000003935 -0.000004708 -0.000012153 2 9 0.000002500 -0.000002755 0.000000164 3 9 -0.000008868 0.000001185 -0.000001941 4 8 -0.000004624 0.000006811 -0.000004865 5 7 0.000005459 0.000012766 0.000031663 6 7 0.000000608 -0.000008525 0.000005965 7 7 -0.000003479 -0.000002327 -0.000005072 8 7 0.000014161 -0.000004059 0.000003808 9 7 -0.000011530 -0.000015028 0.000001276 10 6 -0.000003556 -0.000009304 0.000011017 11 6 0.000000500 0.000009361 -0.000005254 12 6 -0.000004657 -0.000006401 -0.000010146 13 6 -0.000001478 0.000001115 -0.000005530 14 6 -0.000001715 0.000001194 -0.000004724 15 6 0.000005290 0.000001619 0.000005928 16 6 0.000012229 0.000001337 0.000005620 17 6 0.000002084 0.000004970 0.000000708 18 6 -0.000001352 0.000001385 -0.000002670 19 6 -0.000014161 -0.000000062 -0.000011885 20 6 -0.000004330 0.000000857 0.000001001 21 6 -0.000008524 -0.000020825 -0.000011590 22 6 0.000003758 -0.000002314 0.000000479 23 6 0.000015556 0.000002563 0.000009301 24 6 0.000003674 -0.000002905 -0.000003192 25 6 -0.000002717 0.000005926 0.000005620 26 6 0.000001105 0.000002305 -0.000009515 27 6 -0.000001723 0.000004122 0.000002094 28 6 -0.000011886 -0.000002856 -0.000006819 29 6 0.000003293 -0.000003852 0.000006528 30 6 -0.000000551 -0.000010824 -0.000002472 31 6 0.000015267 0.000032841 -0.000002636 32 1 -0.000000080 -0.000006660 0.000002814 33 1 0.000001721 -0.000001549 -0.000001839 34 1 -0.000000930 -0.000000016 0.000002858 35 1 -0.000001839 0.000001745 -0.000000049 36 1 -0.000002562 0.000000944 -0.000004308 37 1 0.000000829 -0.000000291 -0.000006265 38 1 0.000004932 0.000004110 0.000001333 39 1 -0.000000266 0.000003177 0.000001865 40 1 0.000003084 -0.000001196 0.000001236 41 1 -0.000000445 0.000004501 0.000002020 42 1 -0.000001199 0.000002821 0.000007488 43 1 0.000002311 -0.000002423 -0.000003460 44 1 -0.000001781 0.000003371 0.000007172 45 1 -0.000000318 -0.000005661 0.000002513 46 1 -0.000001711 0.000001449 -0.000001576 47 1 0.000002125 -0.000001972 -0.000001173 48 1 -0.000000269 0.000004035 -0.000001336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032841 RMS 0.000006933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023513 RMS 0.000003429 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= -1.34D-08 DEPred=-2.21D-08 R= 6.05D-01 Trust test= 6.05D-01 RLast= 2.17D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00118 0.00326 0.00525 0.00641 0.00715 Eigenvalues --- 0.00754 0.00944 0.01277 0.01487 0.01630 Eigenvalues --- 0.01736 0.01782 0.01836 0.02015 0.02094 Eigenvalues --- 0.02100 0.02152 0.02159 0.02178 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 0.02714 Eigenvalues --- 0.03778 0.03939 0.04913 0.05088 0.05455 Eigenvalues --- 0.05611 0.05687 0.05852 0.06061 0.06587 Eigenvalues --- 0.07275 0.07785 0.08301 0.09287 0.12750 Eigenvalues --- 0.14713 0.15758 0.15934 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16014 Eigenvalues --- 0.16035 0.16078 0.16140 0.16331 0.17127 Eigenvalues --- 0.17596 0.19197 0.20675 0.21974 0.22333 Eigenvalues --- 0.22784 0.23346 0.23566 0.23777 0.24121 Eigenvalues --- 0.24299 0.24608 0.24804 0.24979 0.25000 Eigenvalues --- 0.25055 0.25204 0.25842 0.25906 0.26945 Eigenvalues --- 0.27592 0.28886 0.29032 0.29556 0.30502 Eigenvalues --- 0.31395 0.32510 0.33063 0.33967 0.34511 Eigenvalues --- 0.34536 0.34635 0.34661 0.34967 0.35105 Eigenvalues --- 0.35474 0.35490 0.35496 0.35594 0.35656 Eigenvalues --- 0.35722 0.35754 0.35974 0.35983 0.36051 Eigenvalues --- 0.36834 0.39420 0.40573 0.41961 0.42621 Eigenvalues --- 0.43059 0.43654 0.45120 0.46076 0.46377 Eigenvalues --- 0.46680 0.46810 0.47575 0.47665 0.47793 Eigenvalues --- 0.48343 0.48977 0.49064 0.49627 0.52636 Eigenvalues --- 0.53184 0.53799 0.55078 0.56760 0.61338 Eigenvalues --- 0.62526 0.65893 1.29820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.66697535D-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: 1.42545 -0.44445 0.01901 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029467 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29772 -0.00001 0.00001 -0.00001 0.00001 3.29773 R2 3.24194 0.00000 -0.00001 0.00000 -0.00000 3.24194 R3 2.55541 0.00000 0.00001 0.00000 0.00001 2.55542 R4 2.53427 0.00001 0.00000 0.00001 0.00001 2.53428 R5 2.65828 0.00001 -0.00001 0.00001 0.00000 2.65829 R6 1.83769 0.00000 -0.00000 0.00000 -0.00000 1.83769 R7 2.55763 0.00001 -0.00001 0.00000 -0.00000 2.55763 R8 2.73937 -0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00001 -0.00000 -0.00000 -0.00001 2.53317 R10 2.45175 -0.00001 -0.00000 -0.00001 -0.00001 2.45175 R11 2.60648 -0.00000 0.00001 -0.00000 0.00001 2.60649 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50124 -0.00000 0.00001 -0.00000 0.00000 2.50124 R14 2.56127 -0.00001 0.00001 -0.00001 0.00000 2.56128 R15 2.19208 -0.00002 0.00000 -0.00001 -0.00000 2.19207 R16 2.94492 0.00000 -0.00000 -0.00000 -0.00001 2.94491 R17 2.92718 -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 2.84880 0.00000 -0.00000 0.00000 0.00000 2.84880 R21 2.06616 0.00001 0.00000 0.00001 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 2.63407 -0.00000 -0.00001 -0.00001 -0.00003 2.63405 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 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61510 0.00001 0.00001 0.00001 0.00002 2.61512 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 2.58425 -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 2.04551 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 2.64663 -0.00001 -0.00000 -0.00000 -0.00001 2.64662 R41 2.64615 -0.00000 -0.00001 -0.00000 -0.00001 2.64614 R42 2.04167 0.00000 -0.00000 -0.00000 -0.00000 2.04167 R43 2.61826 -0.00000 0.00001 -0.00000 0.00000 2.61827 R44 2.04894 0.00001 0.00000 0.00001 0.00001 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00001 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 2.64437 -0.00000 0.00000 -0.00000 0.00000 2.64437 R50 2.04858 0.00000 -0.00000 0.00000 -0.00000 2.04858 R51 2.71210 0.00001 0.00000 0.00001 0.00001 2.71211 A1 1.56198 0.00000 -0.00000 0.00000 -0.00000 1.56197 A2 1.87488 0.00001 0.00001 0.00003 0.00004 1.87492 A3 2.09758 -0.00001 -0.00001 -0.00003 -0.00004 2.09754 A4 1.91105 -0.00000 0.00001 -0.00000 0.00000 1.91106 A5 2.26771 0.00001 0.00001 0.00001 0.00002 2.26773 A6 1.95226 0.00000 -0.00000 0.00000 -0.00000 1.95226 A7 1.79218 0.00000 -0.00000 -0.00000 -0.00000 1.79217 A8 1.79120 0.00001 -0.00000 -0.00000 -0.00001 1.79120 A9 1.87558 0.00000 -0.00000 0.00001 0.00001 1.87560 A10 1.90167 -0.00000 0.00001 0.00001 0.00002 1.90169 A11 1.92929 0.00000 0.00000 0.00001 0.00001 1.92930 A12 1.92493 0.00001 -0.00001 0.00001 -0.00001 1.92492 A13 1.91074 -0.00000 -0.00001 -0.00001 -0.00002 1.91072 A14 1.92117 -0.00000 0.00002 -0.00003 -0.00002 1.92115 A15 1.94514 -0.00001 0.00001 -0.00001 -0.00001 1.94513 A16 1.96070 0.00000 -0.00000 0.00001 0.00001 1.96071 A17 1.85600 0.00000 -0.00000 0.00001 0.00001 1.85601 A18 1.92591 0.00000 -0.00001 0.00001 0.00001 1.92592 A19 1.89808 -0.00000 -0.00000 -0.00001 -0.00001 1.89807 A20 1.87432 -0.00000 0.00001 -0.00001 -0.00001 1.87431 A21 1.93205 -0.00000 0.00001 -0.00001 -0.00000 1.93205 A22 1.89683 0.00000 -0.00001 0.00000 -0.00001 1.89682 A23 1.87802 -0.00000 0.00000 -0.00001 -0.00000 1.87801 A24 1.90042 0.00000 0.00000 0.00000 0.00000 1.90043 A25 1.94866 0.00000 -0.00000 0.00001 0.00001 1.94866 A26 1.90707 0.00000 -0.00000 0.00001 0.00001 1.90708 A27 2.14474 -0.00001 0.00002 -0.00003 -0.00001 2.14473 A28 2.10702 0.00001 -0.00001 0.00002 0.00001 2.10703 A29 2.03141 0.00000 -0.00001 0.00001 -0.00000 2.03141 A30 1.92577 -0.00000 0.00001 -0.00000 0.00000 1.92577 A31 1.92862 0.00000 0.00001 0.00000 0.00001 1.92863 A32 1.91844 0.00000 -0.00000 0.00001 0.00001 1.91845 A33 1.90018 0.00000 -0.00001 -0.00000 -0.00001 1.90017 A34 1.89800 -0.00000 -0.00001 -0.00001 -0.00001 1.89799 A35 1.89217 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 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0.00000 -0.00001 0.00001 0.00001 -3.13860 D115 3.14001 -0.00000 0.00000 -0.00001 -0.00001 3.14001 D116 0.00040 0.00000 -0.00001 0.00001 0.00001 0.00041 D117 -0.00109 -0.00000 0.00002 -0.00002 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00003 -0.00003 -0.00000 -3.13984 D119 3.13382 0.00000 0.00000 -0.00000 0.00000 3.13382 D120 -0.00492 -0.00000 0.00002 -0.00001 0.00000 -0.00492 D121 0.00319 0.00000 -0.00001 0.00002 0.00001 0.00319 D122 -3.14125 0.00000 -0.00003 0.00003 0.00001 -3.14125 D123 -3.14038 -0.00000 -0.00000 -0.00000 -0.00001 -3.14039 D124 -0.00164 0.00000 -0.00002 0.00001 -0.00001 -0.00164 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001571 0.000006 NO RMS Displacement 0.000295 0.000004 NO Predicted change in Energy=-1.333143D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763071 -1.701468 2.596068 2 9 0 -3.549950 -0.999131 1.766501 3 9 0 -6.991732 -0.957373 -1.399441 4 8 0 -0.814854 0.236724 -1.265679 5 7 0 -2.119309 2.019107 0.700962 6 7 0 1.555725 -1.052579 0.249814 7 7 0 -1.849393 2.725826 -0.421307 8 7 0 -3.658468 3.572610 0.624835 9 7 0 8.633178 0.989902 -1.670660 10 6 0 -1.514173 -0.222220 -0.134686 11 6 0 -0.878749 -1.580750 0.288617 12 6 0 -1.367179 0.817516 1.004048 13 6 0 -2.998779 -0.432932 -0.467810 14 6 0 -0.818866 -2.561642 -0.886838 15 6 0 0.489437 -1.408344 0.897680 16 6 0 -3.943159 -0.805776 0.487192 17 6 0 -3.470798 -0.247853 -1.767261 18 6 0 2.658965 -0.984235 1.074825 19 6 0 -5.286207 -0.988267 0.207915 20 6 0 -4.809894 -0.420357 -2.100631 21 6 0 -3.203442 2.529988 1.301446 22 6 0 2.417461 -1.300447 2.383182 23 6 0 -5.695338 -0.787660 -1.101008 24 6 0 3.954030 -0.573977 0.498440 25 6 0 -2.799442 3.644947 -0.421045 26 6 0 5.152113 -0.725692 1.207713 27 6 0 3.990588 -0.017954 -0.786190 28 6 0 6.357557 -0.323090 0.655897 29 6 0 5.190630 0.386147 -1.349578 30 6 0 6.379734 0.235946 -0.627345 31 6 0 7.625948 0.652651 -1.204464 32 1 0 -1.530292 -1.997596 1.061400 33 1 0 -0.313029 1.081644 1.107472 34 1 0 -1.735075 0.429202 1.952611 35 1 0 -0.160212 -2.178541 -1.667027 36 1 0 -1.814981 -2.714458 -1.308850 37 1 0 -0.436268 -3.526862 -0.547027 38 1 0 -1.012886 1.183495 -1.366142 39 1 0 -2.757916 0.032784 -2.532689 40 1 0 -5.983191 -1.274529 0.985053 41 1 0 -5.163677 -0.274252 -3.113858 42 1 0 -3.612486 2.120736 2.213748 43 1 0 3.102340 -1.307409 3.218074 44 1 0 -2.867239 4.391047 -1.199517 45 1 0 5.152553 -1.172532 2.195613 46 1 0 3.064382 0.095524 -1.336781 47 1 0 7.280480 -0.445345 1.211086 48 1 0 5.210389 0.818292 -2.343585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447877 0.000000 3 F 8.755270 4.676622 0.000000 4 O 4.599949 4.266403 6.292660 0.000000 5 N 5.073679 3.505975 6.083718 2.957392 0.000000 6 N 2.560130 5.326453 8.705637 3.094942 4.810889 7 N 5.960742 4.642596 6.400496 2.824688 1.353438 8 N 7.159027 4.713385 5.977381 4.773711 2.188191 9 N 9.348102 12.814013 15.748119 9.486654 11.058925 10 C 3.851108 2.891797 5.669543 1.406705 2.467396 11 C 2.834515 3.107689 6.372339 2.392307 3.829881 12 C 3.663028 2.940413 6.368876 2.407082 1.449614 13 C 5.014783 2.369919 4.133600 2.419620 2.855169 14 C 3.920849 4.115880 6.398494 2.823896 5.019514 15 C 1.745084 4.151981 7.838879 3.014556 4.311806 16 C 5.234331 1.352268 3.588337 3.734388 3.369286 17 C 6.251183 3.613607 3.610496 2.745986 3.613552 18 C 2.534367 6.247340 9.962864 4.363040 5.656124 19 C 6.542606 2.333216 2.343793 4.864677 4.395070 20 C 7.399877 4.108181 2.353820 4.133914 4.586846 21 C 5.942600 3.576454 5.814432 4.189814 1.340494 22 C 1.715559 6.006753 10.146864 5.111257 5.867843 23 C 7.497631 3.587481 1.341082 4.989549 4.890094 24 C 3.981645 7.622234 11.115694 5.148943 6.606856 25 C 7.097790 5.188071 6.301896 4.033357 2.089219 26 C 4.705672 8.724271 12.422717 6.530590 7.788728 27 C 4.968979 8.021138 11.039472 4.836015 6.609999 28 C 6.079675 9.992455 13.521473 7.446430 8.794610 29 C 6.287251 9.382253 12.256323 6.007928 7.765724 30 C 6.759502 10.288563 13.446793 7.222851 8.785090 31 C 8.190544 11.681426 14.707371 8.451266 10.023368 32 H 2.775322 2.360746 6.079896 3.304441 4.075630 33 H 3.334610 3.904049 7.419385 2.568572 2.075267 34 H 3.345823 2.317012 6.386806 3.352797 2.059625 35 H 4.387942 4.966935 6.944963 2.534392 5.202469 36 H 4.787576 3.925589 5.467569 3.116343 5.151563 37 H 3.827470 4.629995 7.092461 3.850243 5.928564 38 H 5.213075 4.584104 6.350671 0.972464 2.489044 39 H 6.458260 4.491681 4.493313 2.328603 3.848350 40 H 6.949079 2.570441 2.608363 5.836213 5.085108 41 H 8.352637 5.191095 2.597627 4.752801 5.392636 42 H 5.822449 3.152382 5.826593 4.845890 2.128010 43 H 2.452417 6.815795 11.105596 6.150837 6.683351 44 H 8.043902 6.190103 6.756997 4.634119 3.130067 45 H 4.439334 8.714801 12.667058 7.041057 8.080873 46 H 4.898215 7.387693 10.111278 3.882456 5.892641 47 H 6.780313 10.858793 14.518026 8.493175 9.730868 48 H 7.108305 9.845779 12.366735 6.148468 8.027185 6 7 8 9 10 6 N 0.000000 7 N 5.130455 0.000000 8 N 6.980030 2.254819 0.000000 9 N 7.612509 10.698532 12.768095 0.000000 10 C 3.203374 2.980855 4.424433 10.334272 0.000000 11 C 2.491412 4.471324 5.864896 10.046082 1.558382 12 C 3.550984 2.430188 3.603381 10.353305 1.548991 13 C 4.652144 3.361696 4.203978 11.780226 1.536043 14 C 3.034457 5.407034 6.926583 10.127634 2.553837 15 C 1.297409 4.929626 6.487640 8.869525 2.546983 16 C 5.509535 4.204930 4.389791 12.885846 2.574343 17 C 5.475592 3.644628 4.511461 12.167481 2.548400 18 C 1.379294 6.027292 7.802390 6.864847 4.411197 19 C 6.842362 5.099225 4.860551 14.184198 3.864253 20 C 6.815086 4.634993 4.969681 13.523679 3.842653 21 C 6.048998 2.199927 1.323598 12.300847 3.534226 22 C 2.314150 6.502467 7.984698 7.766239 4.791657 23 C 7.380570 5.253368 5.112663 14.449588 4.328470 24 C 2.458200 6.739017 8.669504 5.389354 5.515961 25 C 6.440828 1.321884 1.355369 11.803202 4.085204 26 C 3.736099 7.974193 9.820463 4.831781 6.818715 27 C 2.841181 6.462727 8.566867 4.832360 5.546942 28 C 4.873874 8.821013 10.747009 3.509312 7.911973 29 C 4.223804 7.476476 9.610327 3.509808 6.841085 30 C 5.069593 8.600028 10.652080 2.595181 7.922525 31 C 6.470730 9.731057 11.798752 1.159995 9.244005 32 H 3.327946 4.960943 5.978873 10.940083 2.140757 33 H 2.963566 2.720462 4.198787 9.368087 2.164662 34 H 3.990558 3.305001 3.917071 10.997415 2.197717 35 H 2.808293 5.334601 7.110989 9.346805 2.829925 36 H 4.068529 5.512314 6.831165 11.091312 2.771354 37 H 3.274915 6.411617 7.884056 10.194045 3.500367 38 H 3.769496 1.992797 4.083010 9.652810 1.934892 39 H 5.246697 3.540596 4.828180 11.463690 2.713363 40 H 7.577934 5.921906 5.387843 15.027265 4.725812 41 H 7.554498 5.218695 5.571519 13.929612 4.711375 42 H 6.374744 3.227715 2.152835 12.896654 3.925239 43 H 3.356713 7.350628 8.732010 7.730946 5.807824 44 H 7.162139 2.101092 2.150381 12.002056 4.924113 45 H 4.091173 8.430463 10.130045 5.633732 7.125911 46 H 2.472139 5.648164 7.818873 5.650033 4.744381 47 H 5.836575 9.801817 11.668259 3.492017 8.899821 48 H 4.856176 7.561372 9.749585 3.492530 7.154133 11 12 13 14 15 11 C 0.000000 12 C 2.549919 0.000000 13 C 2.526696 2.528261 0.000000 14 C 1.532132 3.910857 3.075550 0.000000 15 C 1.507519 2.900481 3.870871 2.495246 0.000000 16 C 3.167116 3.088347 1.393877 3.838258 4.492159 17 C 3.566787 3.638733 1.394859 3.627880 4.912445 18 C 3.672788 4.411479 5.890138 4.293208 2.217679 19 C 4.447835 4.387877 2.448944 4.861186 5.831835 20 C 4.744357 4.798297 2.438525 4.688999 6.168379 21 C 4.829926 2.528412 3.457030 6.033199 5.413949 22 C 3.915453 4.550965 6.181941 4.770477 2.436316 23 C 5.075390 5.073541 2.792527 5.193541 6.529276 24 C 4.940989 5.523329 7.021046 5.352602 3.585941 25 C 5.612538 3.475145 4.083016 6.531568 6.171832 26 C 6.160126 6.702547 8.326471 6.588660 4.722572 27 C 5.225704 5.710397 7.008910 5.441628 4.126338 28 C 7.353960 7.816248 9.424213 7.674124 5.972526 29 C 6.587088 6.980723 8.277368 6.709517 5.511042 30 C 7.538233 7.938157 9.403689 7.727462 6.302777 31 C 8.918927 9.261806 10.705418 9.041430 7.719878 32 H 1.093371 2.820417 2.634978 2.149396 2.110290 33 H 2.842341 1.091646 3.462471 4.184098 2.624501 34 H 2.746285 1.088993 2.863330 4.224578 3.072118 35 H 2.167532 4.191392 3.541572 1.090544 2.755534 36 H 2.171112 4.245570 2.704457 1.092562 3.447470 37 H 2.163664 4.705959 4.018101 1.092475 2.726211 38 H 3.224481 2.424308 2.713598 3.780666 3.754930 39 H 3.754268 3.880523 2.130406 3.633151 4.938581 40 H 5.160826 5.067996 3.424297 5.641887 6.474601 41 H 5.625334 5.706357 3.422504 5.391582 7.023980 42 H 4.988030 2.864116 3.753480 6.272369 5.568861 43 H 4.950303 5.421606 7.181511 5.813712 3.495952 44 H 6.467689 4.458251 4.880930 7.254894 7.021286 45 H 6.338760 6.920045 8.607266 6.862140 4.846121 46 H 4.582586 5.063545 6.147869 4.726795 3.726229 47 H 8.289337 8.741836 10.415470 8.630145 6.866139 48 H 7.054183 7.380450 8.513197 7.063850 6.144192 16 17 18 19 20 16 C 0.000000 17 C 2.370013 0.000000 18 C 6.630626 6.796595 0.000000 19 C 1.383863 2.783028 7.992328 0.000000 20 C 2.756195 1.390709 8.135437 2.424620 0.000000 21 C 3.512480 4.147873 6.838782 4.232238 4.781146 22 C 6.655596 7.280504 1.367521 8.010977 8.550661 23 C 2.364919 2.384086 8.635235 1.385970 1.384980 24 C 7.900598 7.769674 1.475712 9.254082 9.142491 25 C 4.684220 4.173357 7.311713 5.295872 4.836282 26 C 9.124118 9.134188 2.510038 10.489379 10.501426 27 C 8.073816 7.529119 2.484008 9.380228 8.907198 28 C 10.313398 10.122940 3.780502 11.671349 11.503037 29 C 9.392576 8.694639 3.763642 10.680773 10.061064 30 C 10.435013 9.928064 4.269701 11.759700 11.305269 31 C 11.782739 11.147441 5.704864 13.092410 12.514178 32 H 2.751741 3.850778 4.310099 3.981718 4.820987 33 H 4.138229 4.472489 3.619623 5.461340 5.724485 34 H 2.923741 4.160359 4.698500 4.202823 5.158007 35 H 4.564628 3.833743 4.109973 5.586411 4.989867 36 H 3.376089 3.005997 5.356470 4.162899 3.854780 37 H 4.557653 4.631333 4.321553 5.525967 5.585040 38 H 3.997318 2.872453 4.913233 5.045343 4.186776 39 H 3.350770 1.082976 6.587190 3.865968 2.145373 40 H 2.151587 3.865413 8.647496 1.082440 3.409939 41 H 3.839238 2.163298 8.901846 3.399855 1.083115 42 H 3.413915 4.634514 7.090070 4.060863 5.148282 43 H 7.572873 8.317594 2.212361 8.917994 9.574912 44 H 5.568623 4.712326 8.037737 6.063769 5.266453 45 H 9.262029 9.535281 2.740365 10.627916 10.875377 46 H 7.296906 6.558338 2.673216 8.561134 7.928040 47 H 11.252733 11.157936 4.654823 12.618350 12.535759 48 H 9.717938 8.765376 4.630809 10.952275 10.099473 21 22 23 24 25 21 C 0.000000 22 C 6.887448 0.000000 23 C 4.794593 8.844210 0.000000 24 C 7.842756 2.537924 9.783364 0.000000 25 C 2.091250 7.716002 5.338217 8.015869 0.000000 26 C 8.967917 3.031565 11.090592 1.400531 9.218598 27 C 7.912288 3.763567 9.721560 1.400276 7.723644 28 C 9.998474 4.411699 12.189127 2.421709 10.037715 29 C 9.060045 4.946570 10.951891 2.422021 8.678893 30 C 10.040923 5.208011 12.127634 2.794174 9.793933 31 C 11.272962 6.619225 13.399324 4.229359 10.874573 32 H 4.832812 4.221123 4.846397 5.693980 5.970483 33 H 3.238798 3.841533 6.110723 4.617336 3.884473 34 H 2.644507 4.518920 5.146749 5.957088 4.136198 35 H 6.343763 4.880537 5.735203 4.918422 6.513909 36 H 6.020440 5.791726 4.337387 6.413224 6.496106 37 H 6.910828 4.656911 5.955497 5.393260 7.552172 38 H 3.705079 5.656385 5.087348 5.588885 3.184923 39 H 4.597294 7.261392 3.369167 7.389596 4.184314 40 H 4.722442 8.516243 2.161377 9.973762 6.026161 41 H 5.585803 9.420413 2.144252 9.811785 5.310458 42 H 1.080323 6.934945 4.876950 8.213156 3.150618 43 H 7.626399 1.079885 9.814466 2.942738 8.520566 44 H 3.135505 8.553181 5.901428 8.606058 1.080407 45 H 9.183182 2.744498 11.344275 2.162202 9.658634 46 H 7.223052 4.025590 8.807287 2.146566 6.915302 47 H 10.898321 5.074836 13.184644 3.404362 10.999962 48 H 9.327846 5.884881 11.093149 3.404990 8.708818 26 27 28 29 30 26 C 0.000000 27 C 2.413645 0.000000 28 C 1.385527 2.788416 0.000000 29 C 2.788800 1.385930 2.426245 0.000000 30 C 2.408161 2.407845 1.399901 1.399340 0.000000 31 C 3.719986 3.720284 2.453942 2.454152 1.435186 32 H 6.803946 6.149202 8.073819 7.527671 8.391012 33 H 5.757107 4.828684 6.831831 6.067213 6.965478 34 H 7.022963 6.362720 8.230316 7.672789 8.517256 35 H 6.212544 4.761633 7.163797 5.942214 7.048517 36 H 7.669985 6.422533 8.738950 7.661200 8.736286 37 H 6.492739 5.653909 7.607051 6.900558 7.786081 38 H 6.948161 5.178279 7.789856 6.254570 7.489626 39 H 8.782622 6.971021 9.663621 8.043879 9.336394 40 H 11.151044 10.207475 12.381746 11.535277 12.558793 41 H 11.193538 9.449036 12.122387 10.524280 11.819196 42 H 9.269976 8.448690 10.382723 9.654063 10.557874 43 H 2.929422 4.299513 4.257942 5.300239 5.283039 44 H 9.812532 8.163328 10.524377 8.999500 10.153757 45 H 1.084256 3.402111 2.131739 3.872893 3.385095 46 H 3.392266 1.083460 3.871822 2.146056 3.393314 47 H 2.146754 3.872359 1.083960 3.408204 2.157621 48 H 3.872855 2.147720 3.408173 1.084062 2.156844 31 32 33 34 35 31 C 0.000000 32 H 9.797687 0.000000 33 H 8.279882 3.311430 0.000000 34 H 9.881590 2.593366 1.778245 0.000000 35 H 8.297826 3.058459 4.283691 4.730994 0.000000 36 H 10.023944 2.492594 4.743929 4.530576 1.775882 37 H 9.104937 2.474385 4.898049 4.856495 1.774422 38 H 8.656638 4.034850 2.572730 3.479173 3.481505 39 H 10.486804 4.306620 4.508697 4.617496 3.519573 40 H 13.918214 4.511870 6.141439 4.678179 6.462031 41 H 12.964546 5.796912 6.571671 6.157863 5.545656 42 H 11.838153 4.756480 3.631800 2.540502 6.742580 43 H 6.622969 5.156440 4.671933 5.293184 5.938630 44 H 11.139238 6.907527 4.774760 5.187863 7.120818 45 H 4.583612 6.828439 6.011484 7.075593 6.645112 46 H 4.597368 5.589584 4.284123 5.828055 3.959601 47 H 2.675785 8.947714 7.746213 9.088176 8.164031 48 H 2.675810 8.059772 6.518228 8.176072 6.187253 36 37 38 39 40 36 H 0.000000 37 H 1.772350 0.000000 38 H 3.980036 4.815694 0.000000 39 H 3.151864 4.690840 2.393762 0.000000 40 H 4.970852 6.179696 6.022785 4.948330 0.000000 41 H 4.519561 6.286215 4.733773 2.493936 4.298050 42 H 6.246505 7.043125 4.522384 5.255330 4.319462 43 H 6.830290 5.623495 6.644902 8.319254 9.355979 44 H 7.183830 8.308348 3.708744 4.558921 6.824973 45 H 7.950177 6.655814 7.499973 9.294360 11.201815 46 H 5.630715 5.099013 4.220030 5.944180 9.440685 47 H 9.707026 8.493227 8.836014 10.724451 13.291487 48 H 7.931382 7.347973 6.310144 8.009161 11.864062 41 42 43 44 45 41 H 0.000000 42 H 6.043637 0.000000 43 H 10.463642 7.605901 0.000000 44 H 5.541060 4.166543 9.360736 0.000000 45 H 11.637095 9.363325 2.294993 10.334282 0.000000 46 H 8.425894 7.828685 4.766169 7.324922 4.294908 47 H 13.175411 11.235961 4.714660 11.496865 2.454826 48 H 10.459838 10.015426 6.316212 8.906264 4.956918 46 47 48 46 H 0.000000 47 H 4.955770 0.000000 48 H 2.478183 4.303225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833475 0.0627156 0.0596635 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9054578298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8633425847 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1517 412. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1276 576. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 -0.000006973 0.000002129 -0.000011227 2 9 -0.000000852 -0.000002636 -0.000000776 3 9 -0.000004504 0.000001766 -0.000000061 4 8 -0.000002867 0.000003579 -0.000002505 5 7 0.000003836 -0.000001208 0.000021195 6 7 0.000004116 -0.000001255 0.000005854 7 7 0.000003617 0.000010480 0.000001339 8 7 0.000014835 -0.000009379 0.000001194 9 7 -0.000010218 -0.000000160 0.000004015 10 6 -0.000002533 -0.000009732 0.000011241 11 6 0.000001545 0.000003262 -0.000004414 12 6 -0.000006821 -0.000003321 -0.000006763 13 6 -0.000001280 0.000003422 -0.000017571 14 6 -0.000000771 -0.000001002 -0.000008053 15 6 0.000003646 -0.000005629 0.000007242 16 6 0.000003272 -0.000001818 0.000011419 17 6 0.000003386 0.000005396 0.000005626 18 6 -0.000008324 0.000001528 -0.000007084 19 6 -0.000004493 0.000000428 -0.000004085 20 6 -0.000005657 0.000000655 0.000002700 21 6 -0.000002748 -0.000010799 0.000000386 22 6 0.000007217 -0.000007091 0.000002560 23 6 0.000009714 0.000003301 0.000000125 24 6 0.000004410 -0.000001112 -0.000001455 25 6 -0.000011270 0.000004919 -0.000000094 26 6 0.000004205 0.000000738 -0.000007071 27 6 -0.000002218 0.000004214 -0.000004752 28 6 -0.000010890 -0.000002909 -0.000000592 29 6 0.000001634 -0.000002791 0.000008475 30 6 -0.000000201 0.000002897 -0.000003754 31 6 0.000012654 0.000003749 -0.000007322 32 1 0.000001400 -0.000003552 0.000000347 33 1 0.000000759 -0.000000565 -0.000000563 34 1 0.000000220 -0.000001620 0.000002021 35 1 -0.000001030 0.000002299 -0.000000355 36 1 -0.000001382 0.000002004 -0.000002940 37 1 -0.000000043 0.000000443 -0.000005512 38 1 0.000001268 0.000003290 0.000001817 39 1 0.000001813 0.000002784 0.000001277 40 1 0.000001232 -0.000001624 0.000000542 41 1 -0.000001249 0.000004468 0.000001501 42 1 -0.000001113 0.000002965 0.000007303 43 1 0.000002335 -0.000003472 -0.000003781 44 1 -0.000000515 0.000003007 0.000006156 45 1 -0.000000233 -0.000005281 0.000000050 46 1 -0.000000775 0.000000599 -0.000000258 47 1 0.000002388 -0.000001701 -0.000001634 48 1 -0.000000541 0.000004340 -0.000001762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021195 RMS 0.000005269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014115 RMS 0.000002566 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= -1.52D-08 DEPred=-1.33D-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 --- 0.00146 0.00316 0.00453 0.00537 0.00714 Eigenvalues --- 0.00756 0.00944 0.01287 0.01488 0.01614 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 --- 0.02435 0.02501 0.02549 0.02634 0.02716 Eigenvalues --- 0.03817 0.04714 0.04908 0.05136 0.05507 Eigenvalues --- 0.05615 0.05684 0.05956 0.06448 0.06701 Eigenvalues --- 0.07259 0.07709 0.08401 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 0.16401 0.17110 Eigenvalues --- 0.17739 0.19125 0.20654 0.22021 0.22332 Eigenvalues --- 0.22788 0.23303 0.23642 0.23807 0.24153 Eigenvalues --- 0.24233 0.24547 0.24951 0.24980 0.25028 Eigenvalues --- 0.25181 0.25329 0.25864 0.26042 0.26944 Eigenvalues --- 0.27560 0.28964 0.29039 0.29578 0.30673 Eigenvalues --- 0.31468 0.32658 0.33203 0.33962 0.34505 Eigenvalues --- 0.34533 0.34584 0.34649 0.34910 0.35179 Eigenvalues --- 0.35482 0.35491 0.35526 0.35561 0.35643 Eigenvalues --- 0.35715 0.35811 0.35966 0.35998 0.36066 Eigenvalues --- 0.36466 0.39426 0.40349 0.41961 0.42615 Eigenvalues --- 0.43176 0.43579 0.45080 0.46008 0.46616 Eigenvalues --- 0.46785 0.47558 0.47604 0.47703 0.48071 Eigenvalues --- 0.48246 0.48752 0.49565 0.50137 0.52619 Eigenvalues --- 0.53264 0.54932 0.54977 0.56490 0.61022 Eigenvalues --- 0.62636 0.65382 1.29221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.25773196D-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: 1.79459 -0.71206 -0.08253 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032469 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 3.29773 -0.00001 0.00001 -0.00001 -0.00000 3.29773 R2 3.24194 0.00001 -0.00000 0.00001 0.00001 3.24194 R3 2.55542 -0.00000 0.00001 -0.00000 0.00001 2.55542 R4 2.53428 0.00000 0.00001 0.00000 0.00001 2.53429 R5 2.65829 0.00000 0.00000 0.00000 0.00000 2.65829 R6 1.83769 0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55763 0.00001 -0.00000 0.00002 0.00001 2.55764 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 -0.00001 0.00000 -0.00001 2.53316 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00001 2.45174 R11 2.60649 -0.00001 0.00001 -0.00001 -0.00000 2.60649 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50124 -0.00000 0.00000 -0.00000 0.00000 2.50124 R14 2.56128 -0.00001 0.00001 -0.00001 -0.00000 2.56127 R15 2.19207 -0.00001 -0.00000 -0.00000 -0.00001 2.19207 R16 2.94491 0.00000 -0.00000 0.00000 -0.00000 2.94491 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 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06617 0.00000 0.00001 -0.00000 0.00001 2.06618 R22 2.06291 0.00000 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 -0.00002 0.00001 -0.00001 2.63403 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 2.61512 0.00000 0.00002 -0.00000 0.00002 2.61514 R30 2.62806 0.00000 -0.00001 0.00000 -0.00001 2.62805 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 2.61909 R35 2.04551 -0.00000 -0.00000 0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 0.00001 -0.00000 0.00000 2.61724 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 2.64662 -0.00000 -0.00001 0.00000 -0.00001 2.64661 R41 2.64614 0.00000 -0.00001 0.00000 -0.00001 2.64613 R42 2.04167 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61827 -0.00001 0.00001 -0.00001 -0.00000 2.61827 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 0.00001 -0.00000 0.00000 2.04745 R47 2.64543 0.00000 -0.00001 0.00000 -0.00001 2.64542 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 2.04858 R51 2.71211 0.00000 0.00001 0.00000 0.00001 2.71212 A1 1.56197 0.00000 -0.00000 0.00000 -0.00000 1.56197 A2 1.87492 0.00000 0.00003 0.00000 0.00004 1.87496 A3 2.09754 0.00000 -0.00003 -0.00000 -0.00003 2.09751 A4 1.91106 -0.00000 0.00000 -0.00001 -0.00001 1.91105 A5 2.26773 0.00000 0.00002 -0.00000 0.00002 2.26775 A6 1.95226 0.00000 -0.00000 0.00000 -0.00000 1.95225 A7 1.79217 0.00000 -0.00000 0.00001 0.00001 1.79218 A8 1.79120 0.00001 -0.00001 0.00002 0.00001 1.79121 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 1.92930 -0.00000 0.00001 -0.00004 -0.00003 1.92927 A12 1.92492 0.00000 -0.00001 0.00003 0.00003 1.92495 A13 1.91072 0.00000 -0.00002 0.00004 0.00002 1.91074 A14 1.92115 -0.00000 -0.00001 -0.00001 -0.00003 1.92112 A15 1.94513 -0.00000 -0.00000 -0.00001 -0.00002 1.94511 A16 1.96071 -0.00000 0.00001 -0.00001 -0.00000 1.96071 A17 1.85601 0.00000 0.00001 0.00001 0.00002 1.85603 A18 1.92592 0.00000 0.00000 0.00001 0.00001 1.92593 A19 1.89807 0.00000 -0.00001 0.00001 -0.00000 1.89806 A20 1.87431 -0.00000 -0.00001 -0.00001 -0.00001 1.87430 A21 1.93205 -0.00000 0.00000 -0.00002 -0.00002 1.93203 A22 1.89682 -0.00000 -0.00001 -0.00001 -0.00003 1.89679 A23 1.87801 0.00000 -0.00000 0.00002 0.00002 1.87803 A24 1.90043 0.00000 0.00000 -0.00000 0.00000 1.90043 A25 1.94866 0.00000 0.00001 0.00001 0.00001 1.94868 A26 1.90708 0.00000 0.00000 0.00001 0.00001 1.90709 A27 2.14473 -0.00000 -0.00000 -0.00000 -0.00001 2.14472 A28 2.10703 -0.00000 0.00001 -0.00001 -0.00000 2.10703 A29 2.03141 0.00000 -0.00000 0.00001 0.00001 2.03142 A30 1.92577 -0.00000 0.00000 -0.00001 -0.00000 1.92577 A31 1.92863 -0.00000 0.00001 -0.00001 0.00000 1.92864 A32 1.91845 0.00000 0.00001 0.00001 0.00001 1.91846 A33 1.90017 0.00000 -0.00001 0.00000 -0.00000 1.90017 A34 1.89799 -0.00000 -0.00001 0.00000 -0.00001 1.89798 A35 1.89216 -0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 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-0.00000 1.92757 A55 2.14139 0.00001 -0.00000 0.00002 0.00002 2.14141 A56 2.21421 -0.00000 0.00000 -0.00002 -0.00002 2.21419 A57 1.92099 -0.00000 0.00000 -0.00001 -0.00000 1.92098 A58 2.11082 0.00000 0.00001 0.00001 0.00002 2.11084 A59 2.25128 -0.00000 -0.00001 -0.00000 -0.00001 2.25127 A60 2.06827 -0.00000 0.00001 -0.00000 0.00000 2.06827 A61 2.08399 -0.00000 -0.00001 -0.00000 -0.00001 2.08398 A62 2.13093 0.00000 0.00000 0.00001 0.00001 2.13094 A63 2.12094 -0.00000 -0.00001 0.00000 -0.00000 2.12094 A64 2.08475 0.00000 0.00000 -0.00000 0.00000 2.08475 A65 2.07749 0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00265 -0.00001 0.00000 -0.00002 -0.00001 2.00264 A67 2.12365 0.00000 0.00001 0.00001 0.00002 2.12368 A68 2.15687 0.00000 -0.00002 0.00001 -0.00001 2.15686 A69 2.10725 0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10182 -0.00000 -0.00000 -0.00000 -0.00001 2.10181 A71 2.07405 0.00000 0.00001 -0.00000 0.00001 2.07405 A72 2.10751 -0.00000 0.00000 -0.00001 -0.00000 2.10751 A73 2.07771 0.00000 0.00001 -0.00000 0.00000 2.07771 A74 2.09796 0.00000 -0.00001 0.00001 -0.00000 2.09796 A75 2.08852 0.00000 0.00000 0.00000 0.00001 2.08853 A76 2.09903 -0.00000 -0.00001 0.00000 -0.00000 2.09903 A77 2.09561 -0.00000 0.00000 -0.00000 -0.00000 2.09561 A78 2.08827 0.00000 -0.00000 0.00001 0.00001 2.08827 A79 2.09989 -0.00000 0.00000 -0.00001 -0.00000 2.09988 A80 2.09503 -0.00000 0.00000 -0.00000 -0.00000 2.09503 A81 2.09730 -0.00000 -0.00000 -0.00001 -0.00001 2.09729 A82 2.09245 0.00000 0.00000 0.00001 0.00001 2.09246 A83 2.09343 0.00000 -0.00000 0.00000 0.00000 2.09343 A84 3.14153 0.00000 -0.00003 0.00001 -0.00002 3.14151 A85 3.14104 -0.00000 0.00025 -0.00028 -0.00002 3.14102 D1 0.00692 -0.00000 0.00006 -0.00015 -0.00009 0.00684 D2 3.13896 -0.00000 0.00002 -0.00005 -0.00003 3.13893 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 -2.84335 0.00000 0.00023 0.00006 0.00030 -2.84305 D6 -0.75764 0.00000 0.00024 0.00009 0.00033 -0.75731 D7 1.35565 -0.00000 0.00024 0.00004 0.00028 1.35593 D8 3.03789 -0.00000 0.00001 -0.00022 -0.00021 3.03768 D9 0.00982 -0.00000 0.00010 -0.00011 -0.00001 0.00981 D10 -1.02778 0.00000 -0.00016 -0.00002 -0.00018 -1.02796 D11 1.05856 -0.00000 -0.00016 -0.00004 -0.00020 1.05836 D12 3.12171 0.00000 -0.00016 -0.00003 -0.00019 3.12151 D13 1.97410 -0.00000 -0.00027 -0.00015 -0.00042 1.97368 D14 -2.22275 -0.00000 -0.00027 -0.00017 -0.00044 -2.22319 D15 -0.15960 -0.00000 -0.00028 -0.00016 -0.00044 -0.16004 D16 -0.01597 0.00000 -0.00010 0.00006 -0.00004 -0.01601 D17 3.13199 0.00000 -0.00003 0.00007 0.00005 3.13204 D18 -3.02950 0.00000 0.00001 0.00018 0.00018 -3.02932 D19 0.11846 0.00000 0.00008 0.00019 0.00027 0.11873 D20 -0.00639 0.00000 -0.00005 0.00010 0.00005 -0.00635 D21 -3.13798 0.00000 -0.00001 -0.00000 -0.00001 -3.13799 D22 0.00215 0.00000 0.00001 0.00003 0.00003 0.00218 D23 -3.12648 0.00000 0.00003 -0.00001 0.00002 -3.12646 D24 -0.00078 0.00000 -0.00007 0.00013 0.00006 -0.00072 D25 3.13555 -0.00000 -0.00003 -0.00000 -0.00003 3.13552 D26 0.01432 0.00000 0.00005 0.00002 0.00007 0.01439 D27 -3.13397 -0.00000 -0.00002 0.00001 -0.00002 -3.13399 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 -0.92107 -0.00000 -0.00004 0.00008 0.00003 -0.92104 D31 1.25057 0.00000 -0.00004 0.00007 0.00004 1.25061 D32 -2.98695 -0.00000 -0.00003 0.00007 0.00004 -2.98691 D33 -2.99187 -0.00000 -0.00007 0.00008 0.00002 -2.99186 D34 -0.82024 0.00000 -0.00006 0.00008 0.00002 -0.82021 D35 1.22543 0.00000 -0.00005 0.00007 0.00002 1.22545 D36 1.17496 -0.00000 -0.00004 0.00005 0.00002 1.17498 D37 -2.93659 0.00000 -0.00003 0.00005 0.00002 -2.93657 D38 -0.89092 -0.00000 -0.00003 0.00005 0.00002 -0.89090 D39 1.23033 -0.00000 -0.00005 -0.00005 -0.00010 1.23023 D40 -0.85384 -0.00000 -0.00004 -0.00002 -0.00006 -0.85390 D41 -2.96102 -0.00000 -0.00005 -0.00003 -0.00008 -2.96110 D42 -2.99807 -0.00000 -0.00003 -0.00004 -0.00007 -2.99815 D43 1.20094 -0.00000 -0.00002 -0.00001 -0.00003 1.20091 D44 -0.90623 -0.00000 -0.00003 -0.00002 -0.00006 -0.90629 D45 -0.88794 0.00000 -0.00007 0.00002 -0.00004 -0.88798 D46 -2.97211 0.00000 -0.00005 0.00005 -0.00000 -2.97212 D47 1.20390 0.00000 -0.00006 0.00004 -0.00003 1.20387 D48 -3.07123 0.00000 -0.00011 -0.00003 -0.00013 -3.07136 D49 0.06408 0.00000 -0.00010 -0.00009 -0.00019 0.06389 D50 1.14910 0.00000 -0.00012 -0.00002 -0.00014 1.14896 D51 -1.99877 0.00000 -0.00011 -0.00009 -0.00020 -1.99897 D52 -0.96953 -0.00000 -0.00009 -0.00008 -0.00018 -0.96971 D53 2.16578 -0.00000 -0.00008 -0.00015 -0.00023 2.16555 D54 1.11852 -0.00000 -0.00010 0.00001 -0.00009 1.11843 D55 -0.98386 0.00000 -0.00010 0.00002 -0.00009 -0.98395 D56 -3.07156 -0.00000 -0.00011 0.00002 -0.00009 -3.07165 D57 -1.07255 -0.00000 -0.00011 0.00003 -0.00009 -1.07263 D58 3.10826 0.00000 -0.00011 0.00003 -0.00008 3.10818 D59 1.02056 -0.00000 -0.00012 0.00003 -0.00009 1.02047 D60 -3.12418 0.00000 -0.00010 0.00003 -0.00008 -3.12426 D61 1.05662 0.00000 -0.00010 0.00003 -0.00007 1.05655 D62 -1.03107 0.00000 -0.00011 0.00003 -0.00008 -1.03116 D63 1.93003 0.00000 0.00005 -0.00009 -0.00004 1.92999 D64 -1.22226 0.00000 0.00000 0.00003 0.00003 -1.22223 D65 -2.17094 -0.00000 0.00005 -0.00010 -0.00005 -2.17099 D66 0.95996 -0.00000 0.00001 0.00001 0.00002 0.95998 D67 -0.10470 -0.00000 0.00004 -0.00009 -0.00005 -0.10475 D68 3.02619 0.00000 -0.00001 0.00002 0.00001 3.02621 D69 -0.00442 -0.00000 0.00003 -0.00004 -0.00002 -0.00444 D70 3.13101 -0.00000 0.00002 -0.00004 -0.00002 3.13099 D71 -3.13998 0.00000 0.00001 0.00002 0.00003 -3.13995 D72 -0.00456 0.00000 0.00001 0.00002 0.00003 -0.00452 D73 -3.13292 0.00000 -0.00002 0.00005 0.00003 -3.13289 D74 0.01609 0.00000 -0.00003 0.00006 0.00003 0.01612 D75 0.00278 -0.00000 -0.00001 -0.00001 -0.00002 0.00276 D76 -3.13139 0.00000 -0.00002 -0.00000 -0.00002 -3.13141 D77 3.13846 -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 -3.13716 -0.00000 0.00000 -0.00001 -0.00001 -3.13717 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 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 -0.00672 -0.00000 0.00001 -0.00001 -0.00000 -0.00673 D85 0.00307 -0.00000 0.00004 -0.00014 -0.00010 0.00297 D86 -3.12341 0.00000 0.00005 -0.00002 0.00003 -3.12338 D87 3.13055 -0.00000 0.00001 -0.00010 -0.00009 3.13047 D88 0.00408 0.00000 0.00002 0.00002 0.00004 0.00412 D89 -2.92717 0.00000 0.00041 0.00000 0.00041 -2.92675 D90 0.21602 0.00000 0.00043 -0.00001 0.00042 0.21644 D91 0.22904 0.00000 0.00044 -0.00004 0.00040 0.22945 D92 -2.91095 0.00000 0.00046 -0.00005 0.00041 -2.91054 D93 -3.14127 0.00000 -0.00000 0.00001 0.00000 -3.14126 D94 0.00067 0.00000 -0.00001 0.00001 -0.00000 0.00067 D95 -0.00121 0.00000 -0.00001 0.00000 -0.00001 -0.00122 D96 3.14072 0.00000 -0.00001 0.00000 -0.00001 3.14071 D97 3.13967 -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 -0.00228 D100 3.13896 0.00000 0.00001 0.00001 0.00001 3.13897 D101 -3.13071 0.00000 0.00001 0.00001 0.00002 -3.13069 D102 0.02394 0.00000 0.00002 0.00001 0.00003 0.02397 D103 0.00929 0.00000 -0.00000 0.00001 0.00001 0.00930 D104 -3.11925 0.00000 0.00001 0.00002 0.00003 -3.11922 D105 3.13288 -0.00000 -0.00001 -0.00001 -0.00002 3.13286 D106 -0.00617 -0.00000 -0.00001 -0.00001 -0.00002 -0.00618 D107 -0.00716 -0.00000 0.00001 -0.00002 -0.00001 -0.00717 D108 3.13698 -0.00000 0.00000 -0.00002 -0.00001 3.13697 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 3.12353 -0.00000 -0.00001 -0.00001 -0.00002 3.12350 D112 -0.01138 -0.00000 -0.00001 -0.00000 -0.00002 -0.01140 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 3.14001 0.00000 -0.00001 0.00001 0.00000 3.14001 D116 0.00041 0.00000 0.00000 0.00001 0.00001 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00001 0.00001 -3.13983 D119 3.13382 -0.00000 0.00000 -0.00001 -0.00001 3.13382 D120 -0.00492 -0.00000 0.00000 0.00000 0.00000 -0.00492 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14125 0.00000 0.00000 -0.00001 -0.00001 -3.14126 D123 -3.14039 -0.00000 -0.00001 0.00000 -0.00001 -3.14039 D124 -0.00164 -0.00000 -0.00001 -0.00001 -0.00002 -0.00166 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001727 0.000006 NO RMS Displacement 0.000325 0.000004 NO Predicted change in Energy=-7.501275D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763074 -1.701418 2.596135 2 9 0 -3.549822 -0.999414 1.766562 3 9 0 -6.991792 -0.957212 -1.399183 4 8 0 -0.814904 0.236592 -1.265697 5 7 0 -2.119208 2.019108 0.700797 6 7 0 1.555727 -1.052629 0.249855 7 7 0 -1.849050 2.725806 -0.421437 8 7 0 -3.658510 3.572438 0.624138 9 7 0 8.633123 0.990126 -1.670571 10 6 0 -1.514168 -0.222298 -0.134647 11 6 0 -0.878747 -1.580816 0.288692 12 6 0 -1.367146 0.817507 1.004008 13 6 0 -2.998779 -0.432971 -0.467719 14 6 0 -0.818902 -2.561733 -0.886745 15 6 0 0.489449 -1.408397 0.897730 16 6 0 -3.943101 -0.805909 0.487294 17 6 0 -3.470869 -0.247694 -1.767117 18 6 0 2.658969 -0.984259 1.074861 19 6 0 -5.286177 -0.988348 0.208074 20 6 0 -4.809987 -0.420129 -2.100423 21 6 0 -3.203586 2.529883 1.300922 22 6 0 2.417486 -1.300493 2.383216 23 6 0 -5.695374 -0.787559 -1.100792 24 6 0 3.954015 -0.573968 0.498470 25 6 0 -2.799226 3.644796 -0.421526 26 6 0 5.152158 -0.726107 1.207543 27 6 0 3.990493 -0.017475 -0.785956 28 6 0 6.357587 -0.323448 0.655738 29 6 0 5.190523 0.386685 -1.349328 30 6 0 6.379694 0.236066 -0.627292 31 6 0 7.625899 0.652823 -1.204410 32 1 0 -1.530269 -1.997651 1.061503 33 1 0 -0.312989 1.081615 1.107412 34 1 0 -1.735067 0.429289 1.952603 35 1 0 -0.160334 -2.178610 -1.666994 36 1 0 -1.815042 -2.714616 -1.308678 37 1 0 -0.436216 -3.526928 -0.546958 38 1 0 -1.012695 1.183423 -1.366060 39 1 0 -2.758022 0.033040 -2.532542 40 1 0 -5.983102 -1.274699 0.985230 41 1 0 -5.163834 -0.273873 -3.113604 42 1 0 -3.612843 2.120670 2.213147 43 1 0 3.102378 -1.307416 3.218097 44 1 0 -2.866886 4.390866 -1.200039 45 1 0 5.152653 -1.173341 2.195269 46 1 0 3.064237 0.096323 -1.336403 47 1 0 7.280560 -0.446035 1.210775 48 1 0 5.210220 0.819206 -2.343174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447705 0.000000 3 F 8.755248 4.676631 0.000000 4 O 4.599962 4.266390 6.292610 0.000000 5 N 5.073675 3.506279 6.083623 2.957308 0.000000 6 N 2.560128 5.326337 8.705660 3.094977 4.810828 7 N 5.960641 4.642976 6.400656 2.824609 1.353446 8 N 7.159102 4.713680 5.976816 4.773410 2.188187 9 N 9.348094 12.813911 15.748135 9.486672 11.058699 10 C 3.851078 2.891780 5.669525 1.406707 2.467375 11 C 2.834504 3.107534 6.372372 2.392316 3.829886 12 C 3.663016 2.940538 6.368799 2.407072 1.449614 13 C 5.014748 2.369919 4.133595 2.419586 2.855130 14 C 3.920873 4.115678 6.398567 2.823871 5.019482 15 C 1.745082 4.151849 7.838900 3.014589 4.311805 16 C 5.234237 1.352271 3.588343 3.734355 3.369405 17 C 6.251204 3.613614 3.610498 2.745925 3.613306 18 C 2.534365 6.247220 9.962872 4.363082 5.656069 19 C 6.542533 2.333224 2.343794 4.864644 4.395140 20 C 7.399890 4.108181 2.353820 4.133853 4.586611 21 C 5.942717 3.576680 5.813855 4.189573 1.340492 22 C 1.715562 6.006636 10.146867 5.111315 5.867868 23 C 7.497597 3.587477 1.341089 4.989495 4.889996 24 C 3.981639 7.622115 11.115695 5.148969 6.606741 25 C 7.097765 5.188431 6.301738 4.033114 2.089233 26 C 4.705686 8.724200 12.422720 6.530662 7.788823 27 C 4.968947 8.020966 11.039463 4.835963 6.609580 28 C 6.079681 9.992378 13.521475 7.446488 8.794638 29 C 6.287222 9.382093 12.256319 6.007884 7.765307 30 C 6.759493 10.288451 13.446798 7.222866 8.784895 31 C 8.190541 11.681323 14.707380 8.451281 10.023156 32 H 2.775297 2.360546 6.079945 3.304459 4.075698 33 H 3.334589 3.904132 7.419316 2.568586 2.075248 34 H 3.345857 2.317140 6.386706 3.352803 2.059638 35 H 4.388014 4.966733 6.944952 2.534305 5.202351 36 H 4.787569 3.925364 5.467669 3.116369 5.151568 37 H 3.827508 4.629821 7.092624 3.850204 5.928564 38 H 5.212932 4.584224 6.350828 0.972462 2.488903 39 H 6.458312 4.491682 4.493319 2.328527 3.847990 40 H 6.948957 2.570431 2.608386 5.836176 5.085248 41 H 8.352679 5.191095 2.597619 4.752739 5.392325 42 H 5.822687 3.152513 5.825769 4.845676 2.128019 43 H 2.452431 6.815687 11.105593 6.150892 6.683377 44 H 8.043848 6.190497 6.756956 4.633890 3.130086 45 H 4.439365 8.714764 12.667057 7.041160 8.081159 46 H 4.898171 7.387476 10.111261 3.882320 5.891977 47 H 6.780327 10.858744 14.518031 8.493258 9.731015 48 H 7.108265 9.845590 12.366725 6.148375 8.026583 6 7 8 9 10 6 N 0.000000 7 N 5.130274 0.000000 8 N 6.979942 2.254808 0.000000 9 N 7.612517 10.698079 12.767861 0.000000 10 C 3.203365 2.980890 4.424248 10.334242 0.000000 11 C 2.491416 4.471327 5.864779 10.046100 1.558380 12 C 3.550963 2.430171 3.603373 10.353191 1.548982 13 C 4.652141 3.361828 4.203653 11.780204 1.536030 14 C 3.034488 5.407013 6.926341 10.127727 2.553822 15 C 1.297406 4.929545 6.487614 8.869527 2.546982 16 C 5.509479 4.205217 4.389720 12.885789 2.574321 17 C 5.475652 3.644564 4.510734 12.167504 2.548388 18 C 1.379294 6.027083 7.802383 6.864846 4.411187 19 C 6.842333 5.099515 4.860368 14.184166 3.864238 20 C 6.815143 4.634980 4.968875 13.523713 3.842633 21 C 6.048983 2.199926 1.323599 12.300744 3.534048 22 C 2.314151 6.502345 7.984832 7.766226 4.791664 23 C 7.380581 5.253518 5.112120 14.449590 4.328445 24 C 2.458193 6.738717 8.669430 5.389358 5.515936 25 C 6.440665 1.321884 1.355367 11.802796 4.085105 26 C 3.736054 7.974096 9.820679 4.831781 6.818740 27 C 2.841220 6.462099 8.566393 4.832372 5.546841 28 C 4.873839 8.820837 10.747145 3.509309 7.911983 29 C 4.223831 7.475832 9.609838 3.509820 6.840994 30 C 5.069593 8.599617 10.651900 2.595184 7.922490 31 C 6.470737 9.730620 11.798543 1.159991 9.243974 32 H 3.327944 4.961026 5.978845 10.940090 2.140774 33 H 2.963529 2.720336 4.198840 9.367950 2.164655 34 H 3.990584 3.305003 3.917121 10.997332 2.197720 35 H 2.808382 5.334460 7.110631 9.346967 2.829861 36 H 4.068577 5.512399 6.830901 11.091449 2.771376 37 H 3.274890 6.411594 7.883885 10.194076 3.500366 38 H 3.769337 1.992674 4.082722 9.652559 1.934917 39 H 5.246794 3.540336 4.827302 11.463734 2.713350 40 H 7.577865 5.922257 5.387843 15.027201 4.725785 41 H 7.554590 5.218585 5.570532 13.929683 4.711359 42 H 6.374830 3.227722 2.152827 12.896708 3.925057 43 H 3.356710 7.350492 8.732194 7.730906 5.807829 44 H 7.161937 2.101104 2.150376 12.001527 4.924042 45 H 4.091098 8.430560 10.130521 5.633736 7.125973 46 H 2.472227 5.647277 7.818083 5.650048 4.744211 47 H 5.836526 9.801759 11.668570 3.492010 8.899858 48 H 4.856221 7.560522 9.748826 3.492546 7.154000 11 12 13 14 15 11 C 0.000000 12 C 2.549934 0.000000 13 C 2.526705 2.528221 0.000000 14 C 1.532134 3.910855 3.075561 0.000000 15 C 1.507520 2.900498 3.870871 2.495260 0.000000 16 C 3.167048 3.088368 1.393871 3.838167 4.492099 17 C 3.566884 3.638604 1.394859 3.628052 4.912511 18 C 3.672788 4.411460 5.890126 4.293240 2.217675 19 C 4.447803 4.387873 2.448944 4.861144 5.831803 20 C 4.744440 4.798165 2.438516 4.689163 6.168437 21 C 4.829838 2.528419 3.456667 6.033007 5.413975 22 C 3.915452 4.550997 6.181937 4.770490 2.436316 23 C 5.075413 5.073458 2.792514 5.193601 6.529285 24 C 4.940986 5.523272 7.021022 5.352641 3.585931 25 C 5.612457 3.475135 4.082909 6.531395 6.171756 26 C 6.160084 6.702649 8.326476 6.588560 4.722537 27 C 5.225744 5.710119 7.008839 5.441845 4.126350 28 C 7.353926 7.816302 9.424211 7.674058 5.972497 29 C 6.587124 6.980460 8.277303 6.709719 5.511051 30 C 7.538239 7.938056 9.403660 7.727533 6.302772 31 C 8.918940 9.261700 10.705393 9.041512 7.719879 32 H 1.093375 2.820466 2.635007 2.149396 2.110285 33 H 2.842345 1.091646 3.462438 4.184089 2.624506 34 H 2.746344 1.088996 2.863288 4.224627 3.072185 35 H 2.167529 4.191344 3.541509 1.090543 2.755587 36 H 2.171116 4.245589 2.704505 1.092564 3.447481 37 H 2.163677 4.705979 4.018156 1.092476 2.726198 38 H 3.224464 2.424202 2.713720 3.780674 3.754825 39 H 3.754407 3.880350 2.130405 3.633412 4.938682 40 H 5.160748 5.068011 3.424288 5.641783 6.474524 41 H 5.625451 5.706197 3.422497 5.391813 7.024070 42 H 4.987966 2.864159 3.753026 6.272188 5.568971 43 H 4.950305 5.421636 7.181505 5.813732 3.495954 44 H 6.467613 4.458245 4.880891 7.254725 7.021188 45 H 6.338679 6.920285 8.607293 6.861917 4.846063 46 H 4.582669 5.063081 6.147758 4.727179 3.726267 47 H 8.289286 8.741974 10.415485 8.630009 6.866100 48 H 7.054243 7.380066 8.513104 7.064152 6.144213 16 17 18 19 20 16 C 0.000000 17 C 2.370017 0.000000 18 C 6.630563 6.796637 0.000000 19 C 1.383871 2.783036 7.992288 0.000000 20 C 2.756192 1.390706 8.135476 2.424621 0.000000 21 C 3.512319 4.147197 6.838848 4.231956 4.780402 22 C 6.655539 7.280547 1.367520 8.010936 8.550697 23 C 2.364913 2.384086 8.635230 1.385961 1.384982 24 C 7.900530 7.769700 1.475707 9.254036 9.142519 25 C 4.684355 4.172913 7.311581 5.295974 4.835853 26 C 9.124082 9.134226 2.510028 10.489354 10.501457 27 C 8.073705 7.529116 2.484002 9.380154 8.907210 28 C 10.313357 10.122970 3.780492 11.671321 11.503064 29 C 9.392473 8.694636 3.763635 10.680705 10.061078 30 C 10.434947 9.928082 4.269697 11.759658 11.305293 31 C 11.782679 11.147458 5.704867 13.092373 12.514205 32 H 2.751677 3.850892 4.310087 3.981693 4.821089 33 H 4.138237 4.472380 3.619590 5.461332 5.724372 34 H 2.923740 4.160244 4.698521 4.202791 5.157873 35 H 4.564493 3.833810 4.110074 5.586310 4.989929 36 H 3.375991 3.006266 5.356507 4.162849 3.855026 37 H 4.557616 4.631553 4.321531 5.525991 5.585277 38 H 3.997455 2.872553 4.913050 5.045506 4.186895 39 H 3.350770 1.082976 6.587264 3.865977 2.145379 40 H 2.151583 3.865420 8.647415 1.082439 3.409947 41 H 3.839235 2.163295 8.901918 3.399851 1.083114 42 H 3.413577 4.633769 7.090268 4.060340 5.147398 43 H 7.572818 8.317628 2.212352 8.917953 9.574939 44 H 5.568825 4.711965 8.037551 6.063967 5.266119 45 H 9.262015 9.535326 2.740351 10.627903 10.875407 46 H 7.296759 6.558313 2.673218 8.561035 7.928042 47 H 11.252711 11.157975 4.654811 12.618335 12.535790 48 H 9.717811 8.765353 4.630803 10.952190 10.099477 21 22 23 24 25 21 C 0.000000 22 C 6.887641 0.000000 23 C 4.794023 8.844202 0.000000 24 C 7.842773 2.537918 9.783352 0.000000 25 C 2.091260 7.715993 5.338056 8.015649 0.000000 26 C 8.968203 3.031594 11.090588 1.400528 9.218632 27 C 7.911944 3.763527 9.721531 1.400273 7.723038 28 C 9.998690 4.411712 12.189121 2.421704 10.037663 29 C 9.059702 4.946533 10.951866 2.422016 8.678260 30 C 10.040859 5.208000 12.127624 2.794174 9.793587 31 C 11.272878 6.619220 13.399318 4.229367 10.874191 32 H 4.832792 4.221104 4.846436 5.693966 5.970497 33 H 3.238900 3.841564 6.110650 4.617261 3.884446 34 H 2.644566 4.518990 5.146646 5.957071 4.136231 35 H 6.343486 4.880619 5.735179 4.918534 6.513601 36 H 6.020203 5.791729 4.337481 6.413282 6.495982 37 H 6.910713 4.656882 5.955637 5.393239 7.552031 38 H 3.704829 5.656240 5.087496 5.588659 3.184681 39 H 4.596543 7.261465 3.369173 7.389651 4.183643 40 H 4.722311 8.516156 2.161383 9.973679 6.026397 41 H 5.584950 9.420478 2.144253 9.811846 5.309861 42 H 1.080324 6.935283 4.876159 8.213315 3.150625 43 H 7.626638 1.079885 9.814453 2.942721 8.520575 44 H 3.135512 8.553121 5.901380 8.605766 1.080408 45 H 9.183706 2.744564 11.344273 2.162200 9.658904 46 H 7.222417 4.025537 8.807244 2.146568 6.914395 47 H 10.898694 5.074861 13.184644 3.404357 11.000063 48 H 9.327271 5.884832 11.093114 3.404985 8.707922 26 27 28 29 30 26 C 0.000000 27 C 2.413641 0.000000 28 C 1.385526 2.788411 0.000000 29 C 2.788794 1.385932 2.426235 0.000000 30 C 2.408161 2.407849 1.399897 1.399339 0.000000 31 C 3.719995 3.720293 2.453950 2.454157 1.435193 32 H 6.803895 6.149228 8.073777 7.527696 8.391009 33 H 5.757232 4.828333 6.831896 6.066890 6.965354 34 H 7.023100 6.362495 8.230403 7.672572 8.517191 35 H 6.212512 4.761942 7.163798 5.942501 7.048659 36 H 7.669903 6.422775 8.738907 7.661440 8.736390 37 H 6.492519 5.654125 7.606874 6.900750 7.786090 38 H 6.948033 5.177892 7.789698 6.254197 7.489371 39 H 8.782681 6.971052 9.663671 8.043906 9.336436 40 H 11.150982 10.207365 12.381683 11.535175 12.558717 41 H 11.193593 9.449095 12.122440 10.524339 11.819256 42 H 9.270417 8.448491 10.383098 9.653869 10.557964 43 H 2.929479 4.299434 4.257965 5.300161 5.283006 44 H 9.812489 8.162634 10.524238 8.998756 10.153307 45 H 1.084261 3.402109 2.131746 3.872891 3.385101 46 H 3.392266 1.083463 3.871820 2.146059 3.393320 47 H 2.146752 3.872356 1.083961 3.408197 2.157617 48 H 3.872849 2.147720 3.408164 1.084063 2.156843 31 32 33 34 35 31 C 0.000000 32 H 9.797693 0.000000 33 H 8.279754 3.311459 0.000000 34 H 9.881517 2.593461 1.778253 0.000000 35 H 8.297976 3.058458 4.283655 4.731005 0.000000 36 H 10.024065 2.492568 4.743947 4.530617 1.775881 37 H 9.104958 2.474427 4.898040 4.856591 1.774416 38 H 8.656383 4.034870 2.572551 3.479090 3.481428 39 H 10.486843 4.306767 4.508543 4.617356 3.519737 40 H 13.918146 4.511785 6.141443 4.678161 6.461887 41 H 12.964608 5.797045 6.571531 6.157705 5.545784 42 H 11.838225 4.756466 3.631985 2.540609 6.742338 43 H 6.622941 5.156427 4.671958 5.293250 5.938719 44 H 11.138740 6.907552 4.774711 5.187896 7.120498 45 H 4.583627 6.828349 6.011780 7.075874 6.644958 46 H 4.597377 5.589648 4.283537 5.827671 3.960109 47 H 2.675792 8.947654 7.746380 9.088347 8.163962 48 H 2.675812 8.059820 6.517764 8.175742 6.187646 36 37 38 39 40 36 H 0.000000 37 H 1.772351 0.000000 38 H 3.980171 4.815668 0.000000 39 H 3.152248 4.691130 2.393789 0.000000 40 H 4.970725 6.179651 6.022946 4.948338 0.000000 41 H 4.519889 6.286526 4.733875 2.493945 4.298057 42 H 6.246226 7.043046 4.522160 5.254568 4.319079 43 H 6.830295 5.623479 6.644743 8.319313 9.355892 44 H 7.183736 8.308197 3.708542 4.558296 6.825308 45 H 7.949965 6.655422 7.499928 9.294425 11.201764 46 H 5.631120 5.099445 4.219484 5.944195 9.440553 47 H 9.706909 8.492948 8.835909 10.724508 13.291437 48 H 7.931733 7.348300 6.309681 8.009169 11.863944 41 42 43 44 45 41 H 0.000000 42 H 6.042656 0.000000 43 H 10.463695 7.606306 0.000000 44 H 5.540532 4.166544 9.360688 0.000000 45 H 11.637142 9.364013 2.295164 10.334482 0.000000 46 H 8.425951 7.828198 4.766068 7.323928 4.294908 47 H 13.175464 11.236501 4.714714 11.496883 2.454831 48 H 10.459894 10.015004 6.316111 8.905232 4.956917 46 47 48 46 H 0.000000 47 H 4.955769 0.000000 48 H 2.478183 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833594 0.0627175 0.0596630 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9223409168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8802247713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= 0.000009 -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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1374 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2062 123. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 -0.000003166 -0.000006650 -0.000011051 2 9 -0.000000668 -0.000001496 -0.000003288 3 9 -0.000000129 0.000002197 0.000001636 4 8 0.000006522 -0.000001943 -0.000000341 5 7 0.000004908 -0.000000624 0.000013444 6 7 0.000006304 -0.000000323 0.000002415 7 7 0.000000138 0.000005148 -0.000003112 8 7 0.000004179 -0.000013194 -0.000001324 9 7 -0.000004151 0.000001492 -0.000000031 10 6 -0.000001182 -0.000006055 0.000003944 11 6 0.000001249 0.000000557 -0.000002785 12 6 -0.000003761 0.000000858 -0.000000754 13 6 -0.000002554 0.000002143 -0.000017547 14 6 -0.000000103 -0.000001695 -0.000008557 15 6 -0.000002628 0.000000219 0.000008664 16 6 -0.000005004 -0.000004791 0.000012328 17 6 0.000002636 0.000004117 0.000006028 18 6 -0.000008841 -0.000005498 -0.000009078 19 6 0.000004845 0.000000906 0.000003385 20 6 -0.000005972 0.000000744 0.000003513 21 6 -0.000000838 -0.000001968 0.000005385 22 6 0.000005375 0.000001901 0.000004289 23 6 0.000001832 0.000003643 -0.000007606 24 6 0.000004809 -0.000002039 -0.000000136 25 6 -0.000003437 0.000009130 0.000011409 26 6 0.000004869 -0.000000124 -0.000003345 27 6 -0.000001839 0.000005032 -0.000007953 28 6 -0.000006337 -0.000003861 0.000003274 29 6 -0.000000099 -0.000001235 0.000005814 30 6 0.000000869 0.000003413 -0.000007892 31 6 0.000003275 0.000001385 0.000000268 32 1 0.000001794 -0.000001085 -0.000002105 33 1 0.000000620 -0.000001558 0.000001747 34 1 -0.000000434 -0.000001984 0.000001053 35 1 -0.000000556 0.000002597 -0.000000958 36 1 -0.000000571 0.000002772 -0.000002269 37 1 -0.000000975 0.000001050 -0.000004371 38 1 -0.000002060 0.000004459 0.000001229 39 1 0.000000397 0.000002055 0.000001492 40 1 -0.000000729 -0.000001728 -0.000000445 41 1 -0.000001756 0.000004351 0.000000952 42 1 -0.000000236 0.000001330 0.000005931 43 1 0.000001904 -0.000003357 -0.000003392 44 1 0.000000501 0.000001234 0.000005462 45 1 -0.000000264 -0.000004068 -0.000002055 46 1 0.000000167 0.000000575 0.000000595 47 1 0.000001723 -0.000001777 -0.000002254 48 1 -0.000000626 0.000003742 -0.000001611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017547 RMS 0.000004431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009475 RMS 0.000002105 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= -8.03D-09 DEPred=-7.50D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.48D-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 0.00377 0.00534 0.00714 Eigenvalues --- 0.00754 0.00936 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 0.02722 0.03338 Eigenvalues --- 0.03839 0.04853 0.04913 0.05151 0.05516 Eigenvalues --- 0.05612 0.05688 0.05969 0.06488 0.06663 Eigenvalues --- 0.07382 0.07754 0.08464 0.09299 0.12763 Eigenvalues --- 0.14770 0.15910 0.15941 0.15981 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16024 0.16082 0.16112 0.16442 0.17032 Eigenvalues --- 0.17705 0.19159 0.20445 0.21995 0.22344 Eigenvalues --- 0.22762 0.23169 0.23583 0.23821 0.24141 Eigenvalues --- 0.24227 0.24650 0.24887 0.25001 0.25073 Eigenvalues --- 0.25126 0.25238 0.25885 0.26113 0.27023 Eigenvalues --- 0.27588 0.28930 0.28989 0.29812 0.31341 Eigenvalues --- 0.31712 0.32780 0.33428 0.33694 0.34507 Eigenvalues --- 0.34541 0.34620 0.34674 0.34860 0.35269 Eigenvalues --- 0.35392 0.35491 0.35501 0.35579 0.35638 Eigenvalues --- 0.35697 0.35843 0.35947 0.36036 0.36123 Eigenvalues --- 0.36352 0.39635 0.40447 0.41964 0.42610 Eigenvalues --- 0.43147 0.43455 0.45028 0.45896 0.46641 Eigenvalues --- 0.46765 0.47324 0.47637 0.47654 0.47935 Eigenvalues --- 0.48393 0.48857 0.49592 0.51510 0.52407 Eigenvalues --- 0.53071 0.54293 0.55491 0.56700 0.61146 Eigenvalues --- 0.63004 0.65936 1.28601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.49618124D-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: 1.68610 -0.68610 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027776 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 3.29773 -0.00001 -0.00000 -0.00001 -0.00002 3.29771 R2 3.24194 0.00000 0.00000 0.00001 0.00001 3.24195 R3 2.55542 -0.00000 0.00000 -0.00001 -0.00000 2.55542 R4 2.53429 -0.00000 0.00001 -0.00000 0.00001 2.53430 R5 2.65829 0.00000 0.00000 0.00000 0.00001 2.65830 R6 1.83769 0.00000 -0.00000 0.00000 0.00000 1.83769 R7 2.55764 0.00001 0.00001 0.00001 0.00002 2.55766 R8 2.73937 0.00000 -0.00000 0.00000 0.00000 2.73938 R9 2.53316 0.00000 -0.00000 0.00000 -0.00000 2.53316 R10 2.45174 0.00000 -0.00000 0.00000 0.00000 2.45174 R11 2.60649 -0.00001 -0.00000 -0.00001 -0.00001 2.60648 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50124 -0.00000 0.00000 -0.00000 -0.00000 2.50124 R14 2.56127 -0.00001 -0.00000 -0.00001 -0.00001 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 -0.00000 -0.00000 -0.00000 2.94491 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 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 -0.00000 0.00000 -0.00000 0.00000 2.06618 R22 2.06291 0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63403 0.00001 -0.00001 0.00001 0.00001 2.63404 R25 2.63590 -0.00001 0.00000 -0.00001 -0.00001 2.63589 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 0.00001 -0.00001 0.00000 2.61514 R30 2.62805 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 2.61909 0.00000 -0.00001 0.00001 -0.00001 2.61908 R35 2.04551 0.00000 -0.00000 0.00000 -0.00000 2.04551 R36 2.61724 -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 2.64661 0.00000 -0.00000 0.00000 -0.00000 2.64661 R41 2.64613 0.00000 -0.00000 0.00000 -0.00000 2.64613 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61827 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04896 0.00000 0.00001 0.00000 0.00001 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 0.00000 2.61903 R46 2.04745 -0.00000 0.00000 -0.00000 0.00000 2.04745 R47 2.64542 0.00000 -0.00001 0.00000 -0.00000 2.64542 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R50 2.04858 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 0.00001 -0.00000 0.00001 2.71213 A1 1.56197 0.00000 -0.00000 0.00000 0.00000 1.56198 A2 1.87496 -0.00000 0.00002 -0.00001 0.00002 1.87497 A3 2.09751 0.00000 -0.00002 0.00001 -0.00001 2.09750 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00001 1.91104 A5 2.26775 -0.00000 0.00001 -0.00001 -0.00000 2.26774 A6 1.95225 0.00000 -0.00000 0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 0.00001 0.00000 0.00001 1.79219 A8 1.79121 0.00001 0.00001 0.00001 0.00002 1.79123 A9 1.87561 -0.00000 0.00001 -0.00002 -0.00001 1.87559 A10 1.90169 0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 -0.00002 0.00002 -0.00000 1.92927 A12 1.92495 0.00000 0.00002 0.00000 0.00002 1.92497 A13 1.91074 0.00000 0.00002 0.00000 0.00002 1.91076 A14 1.92112 -0.00000 -0.00002 0.00000 -0.00002 1.92111 A15 1.94511 -0.00000 -0.00001 -0.00001 -0.00002 1.94509 A16 1.96071 -0.00000 -0.00000 -0.00000 -0.00000 1.96070 A17 1.85603 0.00000 0.00001 0.00000 0.00001 1.85605 A18 1.92593 0.00000 0.00001 0.00000 0.00001 1.92595 A19 1.89806 0.00000 -0.00000 0.00000 0.00000 1.89806 A20 1.87430 -0.00000 -0.00001 0.00000 -0.00000 1.87429 A21 1.93203 0.00001 -0.00001 0.00003 0.00002 1.93205 A22 1.89679 -0.00000 -0.00002 0.00000 -0.00002 1.89678 A23 1.87803 -0.00000 0.00001 -0.00001 -0.00000 1.87803 A24 1.90043 -0.00000 0.00000 0.00000 0.00000 1.90043 A25 1.94868 -0.00000 0.00001 -0.00001 -0.00000 1.94867 A26 1.90709 0.00000 0.00001 -0.00000 0.00000 1.90709 A27 2.14472 -0.00001 -0.00001 -0.00001 -0.00002 2.14470 A28 2.10703 0.00000 -0.00000 0.00001 0.00001 2.10704 A29 2.03142 0.00000 0.00001 0.00000 0.00001 2.03143 A30 1.92577 -0.00000 -0.00000 -0.00001 -0.00001 1.92576 A31 1.92864 -0.00000 0.00000 -0.00001 -0.00001 1.92863 A32 1.91846 0.00000 0.00001 0.00000 0.00001 1.91847 A33 1.90017 0.00000 -0.00000 0.00001 0.00000 1.90017 A34 1.89798 0.00000 -0.00001 0.00001 0.00000 1.89798 A35 1.89216 0.00000 -0.00000 0.00000 0.00000 1.89217 A36 1.98579 -0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11332 0.00000 -0.00001 0.00001 0.00000 2.11332 A38 2.18404 -0.00000 0.00001 -0.00001 -0.00000 2.18403 A39 2.08222 0.00000 0.00000 0.00000 0.00001 2.08222 A40 2.04234 0.00000 -0.00000 0.00000 0.00000 2.04235 A41 2.15861 -0.00000 -0.00000 -0.00000 -0.00001 2.15860 A42 2.13257 -0.00000 -0.00001 0.00000 -0.00001 2.13257 A43 2.06016 -0.00000 -0.00000 -0.00000 -0.00001 2.06015 A44 2.09043 0.00000 0.00001 0.00000 0.00001 2.09044 A45 2.00375 0.00000 0.00000 0.00000 0.00001 2.00376 A46 2.07384 0.00000 -0.00000 0.00000 0.00000 2.07384 A47 2.20551 -0.00000 -0.00000 -0.00001 -0.00001 2.20550 A48 2.04652 0.00000 -0.00000 0.00000 -0.00000 2.04652 A49 2.11166 0.00000 -0.00001 0.00001 -0.00001 2.11166 A50 2.12500 -0.00000 0.00002 -0.00001 0.00001 2.12500 A51 2.06630 0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09687 -0.00000 -0.00000 -0.00000 -0.00000 2.09686 A54 1.92757 -0.00000 -0.00000 -0.00001 -0.00001 1.92756 A55 2.14141 0.00000 0.00001 0.00001 0.00003 2.14143 A56 2.21419 -0.00000 -0.00001 -0.00001 -0.00002 2.21417 A57 1.92098 -0.00000 -0.00000 -0.00001 -0.00001 1.92097 A58 2.11084 0.00000 0.00001 0.00001 0.00003 2.11086 A59 2.25127 -0.00000 -0.00001 -0.00000 -0.00001 2.25126 A60 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 A61 2.08398 0.00000 -0.00001 0.00000 -0.00000 2.08397 A62 2.13094 0.00000 0.00001 0.00000 0.00001 2.13095 A63 2.12094 -0.00000 -0.00000 -0.00000 -0.00000 2.12094 A64 2.08475 0.00000 0.00000 -0.00000 -0.00000 2.08475 A65 2.07749 0.00000 0.00000 0.00000 0.00001 2.07750 A66 2.00264 -0.00000 -0.00001 -0.00001 -0.00002 2.00262 A67 2.12368 0.00000 0.00001 -0.00000 0.00001 2.12369 A68 2.15686 0.00000 -0.00001 0.00001 0.00001 2.15687 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 -0.00001 -0.00001 2.10180 A71 2.07405 0.00000 0.00001 0.00001 0.00001 2.07407 A72 2.10751 -0.00000 -0.00000 -0.00001 -0.00001 2.10750 A73 2.07771 0.00000 0.00000 -0.00000 0.00000 2.07771 A74 2.09796 0.00000 -0.00000 0.00001 0.00001 2.09797 A75 2.08853 0.00000 0.00000 -0.00000 0.00000 2.08853 A76 2.09903 0.00000 -0.00000 0.00001 0.00000 2.09903 A77 2.09561 -0.00000 -0.00000 -0.00001 -0.00001 2.09561 A78 2.08827 0.00000 0.00000 0.00000 0.00001 2.08828 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09503 -0.00000 -0.00000 -0.00000 -0.00000 2.09502 A81 2.09729 -0.00000 -0.00001 -0.00000 -0.00001 2.09729 A82 2.09246 -0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A84 3.14151 0.00000 -0.00002 0.00002 0.00000 3.14151 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 3.13893 0.00000 -0.00002 0.00009 0.00007 3.13900 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 -2.84305 -0.00000 0.00020 -0.00006 0.00014 -2.84291 D6 -0.75731 0.00000 0.00023 -0.00007 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1.20091 -0.00000 -0.00002 -0.00003 -0.00006 1.20085 D44 -0.90629 -0.00000 -0.00004 -0.00002 -0.00006 -0.90635 D45 -0.88798 0.00000 -0.00003 -0.00001 -0.00004 -0.88802 D46 -2.97212 -0.00000 -0.00000 -0.00003 -0.00003 -2.97215 D47 1.20387 -0.00000 -0.00002 -0.00002 -0.00003 1.20384 D48 -3.07136 -0.00000 -0.00009 0.00001 -0.00008 -3.07145 D49 0.06389 -0.00000 -0.00013 -0.00001 -0.00014 0.06375 D50 1.14896 0.00000 -0.00010 0.00002 -0.00007 1.14889 D51 -1.99897 0.00000 -0.00014 0.00000 -0.00013 -1.99910 D52 -0.96971 -0.00000 -0.00012 0.00002 -0.00010 -0.96981 D53 2.16555 -0.00000 -0.00016 -0.00000 -0.00016 2.16539 D54 1.11843 -0.00000 -0.00006 0.00006 0.00000 1.11843 D55 -0.98395 0.00000 -0.00006 0.00007 0.00001 -0.98394 D56 -3.07165 0.00000 -0.00007 0.00007 0.00000 -3.07165 D57 -1.07263 0.00000 -0.00006 0.00007 0.00001 -1.07262 D58 3.10818 0.00000 -0.00006 0.00007 0.00002 3.10819 D59 1.02047 0.00000 -0.00006 0.00008 0.00001 1.02048 D60 -3.12426 0.00000 -0.00005 0.00006 0.00001 -3.12425 D61 1.05655 0.00000 -0.00005 0.00007 0.00002 1.05657 D62 -1.03116 0.00000 -0.00006 0.00007 0.00001 -1.03115 D63 1.92999 0.00000 -0.00002 0.00007 0.00005 1.93004 D64 -1.22223 0.00000 0.00002 0.00000 0.00002 -1.22221 D65 -2.17099 -0.00000 -0.00003 0.00006 0.00003 -2.17096 D66 0.95998 -0.00000 0.00001 -0.00001 0.00000 0.95998 D67 -0.10475 0.00000 -0.00004 0.00007 0.00003 -0.10472 D68 3.02621 0.00000 0.00001 0.00000 0.00001 3.02622 D69 -0.00444 -0.00000 -0.00001 -0.00002 -0.00003 -0.00447 D70 3.13099 -0.00000 -0.00001 -0.00003 -0.00005 3.13094 D71 -3.13995 0.00000 0.00002 -0.00000 0.00002 -3.13993 D72 -0.00452 -0.00000 0.00002 -0.00001 0.00001 -0.00452 D73 -3.13289 0.00000 0.00002 0.00003 0.00005 -3.13284 D74 0.01612 0.00000 0.00002 0.00004 0.00006 0.01618 D75 0.00276 0.00000 -0.00002 0.00001 -0.00001 0.00275 D76 -3.13141 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 0.00288 D80 -3.13717 0.00000 -0.00001 0.00001 -0.00000 -3.13718 D81 0.00046 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 -0.00673 -0.00000 -0.00000 -0.00002 -0.00002 -0.00674 D85 0.00297 0.00000 -0.00007 0.00016 0.00009 0.00306 D86 -3.12338 0.00000 0.00002 0.00005 0.00006 -3.12332 D87 3.13047 0.00000 -0.00006 0.00007 0.00002 3.13048 D88 0.00412 -0.00000 0.00003 -0.00004 -0.00001 0.00411 D89 -2.92675 -0.00000 0.00028 0.00008 0.00036 -2.92639 D90 0.21644 0.00000 0.00029 0.00010 0.00039 0.21683 D91 0.22945 0.00000 0.00028 0.00017 0.00044 0.22989 D92 -2.91054 0.00000 0.00028 0.00019 0.00047 -2.91008 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 -0.00122 0.00000 -0.00000 0.00001 0.00001 -0.00121 D96 3.14071 0.00000 -0.00001 0.00001 -0.00000 3.14071 D97 3.13967 -0.00000 0.00000 -0.00001 -0.00001 3.13966 D98 -0.00226 -0.00000 0.00001 -0.00001 -0.00000 -0.00227 D99 -0.00228 -0.00000 0.00001 -0.00001 0.00000 -0.00228 D100 3.13897 0.00000 0.00001 -0.00000 0.00001 3.13898 D101 -3.13069 0.00000 0.00001 0.00002 0.00004 -3.13066 D102 0.02397 0.00000 0.00002 0.00003 0.00006 0.02403 D103 0.00930 0.00000 0.00001 0.00001 0.00001 0.00932 D104 -3.11922 0.00000 0.00002 0.00001 0.00003 -3.11918 D105 3.13286 -0.00000 -0.00001 -0.00002 -0.00004 3.13283 D106 -0.00618 -0.00000 -0.00001 -0.00002 -0.00004 -0.00622 D107 -0.00717 -0.00000 -0.00001 -0.00001 -0.00001 -0.00718 D108 3.13697 -0.00000 -0.00001 -0.00001 -0.00001 3.13696 D109 -0.00522 0.00000 -0.00000 0.00000 -0.00000 -0.00522 D110 -3.14012 -0.00000 -0.00000 0.00000 0.00000 -3.14012 D111 3.12350 -0.00000 -0.00002 -0.00001 -0.00002 3.12348 D112 -0.01140 -0.00000 -0.00001 -0.00001 -0.00002 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13859 0.00000 0.00001 0.00000 0.00001 -3.13858 D115 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00042 0.00000 0.00001 0.00000 0.00001 0.00044 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00001 -0.00110 D118 -3.13983 -0.00000 0.00001 -0.00001 -0.00001 -3.13984 D119 3.13382 -0.00000 -0.00001 -0.00001 -0.00001 3.13380 D120 -0.00492 -0.00000 0.00000 -0.00002 -0.00001 -0.00493 D121 0.00320 0.00000 0.00000 0.00000 0.00001 0.00320 D122 -3.14126 0.00000 -0.00001 0.00001 0.00001 -3.14125 D123 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 -0.00001 0.00001 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001594 0.000006 NO RMS Displacement 0.000278 0.000004 NO Predicted change in Energy=-4.087391D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763087 -1.701532 2.596156 2 9 0 -3.549721 -0.999560 1.766617 3 9 0 -6.991881 -0.956975 -1.398918 4 8 0 -0.814900 0.236391 -1.265746 5 7 0 -2.119052 2.019109 0.700645 6 7 0 1.555722 -1.052749 0.249876 7 7 0 -1.848744 2.725779 -0.421583 8 7 0 -3.658468 3.572295 0.623592 9 7 0 8.633017 0.990463 -1.670459 10 6 0 -1.514154 -0.222411 -0.134649 11 6 0 -0.878756 -1.580923 0.288736 12 6 0 -1.367080 0.817470 1.003936 13 6 0 -2.998782 -0.433036 -0.467673 14 6 0 -0.818942 -2.561863 -0.886687 15 6 0 0.489446 -1.408501 0.897764 16 6 0 -3.943064 -0.805977 0.487383 17 6 0 -3.470936 -0.247646 -1.767028 18 6 0 2.658955 -0.984326 1.074880 19 6 0 -5.286168 -0.988323 0.208231 20 6 0 -4.810087 -0.419985 -2.100259 21 6 0 -3.203575 2.529838 1.300545 22 6 0 2.417476 -1.300477 2.383255 23 6 0 -5.695428 -0.787425 -1.100595 24 6 0 3.953986 -0.573983 0.498489 25 6 0 -2.798964 3.644724 -0.421880 26 6 0 5.152179 -0.726465 1.207400 27 6 0 3.990385 -0.017066 -0.785754 28 6 0 6.357588 -0.323713 0.655621 29 6 0 5.190400 0.387188 -1.349093 30 6 0 6.379625 0.236237 -0.627219 31 6 0 7.625811 0.653101 -1.204308 32 1 0 -1.530274 -1.997734 1.061564 33 1 0 -0.312910 1.081525 1.107335 34 1 0 -1.735039 0.429339 1.952554 35 1 0 -0.160371 -2.178760 -1.666941 36 1 0 -1.815093 -2.714719 -1.308608 37 1 0 -0.436279 -3.527065 -0.546896 38 1 0 -1.012550 1.183253 -1.366096 39 1 0 -2.758111 0.033088 -2.532474 40 1 0 -5.983059 -1.274682 0.985415 41 1 0 -5.163996 -0.273638 -3.113405 42 1 0 -3.612976 2.120677 2.212731 43 1 0 3.102368 -1.307289 3.218137 44 1 0 -2.866541 4.390754 -1.200441 45 1 0 5.152719 -1.174058 2.194967 46 1 0 3.064086 0.096983 -1.336078 47 1 0 7.280605 -0.446568 1.210527 48 1 0 5.210041 0.820049 -2.342794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447608 0.000000 3 F 8.755256 4.676633 0.000000 4 O 4.599986 4.266386 6.292611 0.000000 5 N 5.073742 3.506490 6.083560 2.957295 0.000000 6 N 2.560121 5.326244 8.705700 3.094970 4.810766 7 N 5.960662 4.643242 6.400760 2.824624 1.353457 8 N 7.159219 4.713830 5.976327 4.773232 2.188179 9 N 9.348082 12.813774 15.748133 9.486599 11.058356 10 C 3.851093 2.891765 5.669520 1.406711 2.467393 11 C 2.834498 3.107438 6.372424 2.392305 3.829913 12 C 3.663079 2.940612 6.368732 2.407076 1.449615 13 C 5.014757 2.369924 4.133590 2.419585 2.855154 14 C 3.920865 4.115576 6.398689 2.823814 5.019483 15 C 1.745073 4.151748 7.838934 3.014592 4.311801 16 C 5.234195 1.352270 3.588345 3.734354 3.369512 17 C 6.251249 3.613618 3.610500 2.745925 3.613195 18 C 2.534360 6.247111 9.962884 4.363066 5.655973 19 C 6.542503 2.333226 2.343793 4.864645 4.395196 20 C 7.399928 4.108182 2.353819 4.133855 4.586492 21 C 5.942853 3.576827 5.813452 4.189453 1.340490 22 C 1.715568 6.006516 10.146863 5.111304 5.867787 23 C 7.497599 3.587474 1.341094 4.989492 4.889946 24 C 3.981633 7.621999 11.115702 5.148932 6.606571 25 C 7.097831 5.188693 6.301650 4.033033 2.089250 26 C 4.705690 8.724125 12.422730 6.530664 7.788824 27 C 4.968922 8.020791 11.039455 4.835845 6.609131 28 C 6.079678 9.992289 13.521481 7.446472 8.794559 29 C 6.287196 9.381920 12.256313 6.007771 7.764836 30 C 6.759481 10.288321 13.446800 7.222804 8.784610 31 C 8.190531 11.681190 14.707383 8.451214 10.022833 32 H 2.775286 2.360427 6.079992 3.304458 4.075776 33 H 3.334631 3.904166 7.419262 2.568611 2.075238 34 H 3.345963 2.317196 6.386597 3.352811 2.059638 35 H 4.387996 4.966642 6.945079 2.534230 5.202308 36 H 4.787561 3.925267 5.467811 3.116291 5.151565 37 H 3.827509 4.629703 7.092758 3.850156 5.928586 38 H 5.212898 4.584300 6.350910 0.972463 2.488859 39 H 6.458373 4.491681 4.493326 2.328519 3.847822 40 H 6.948897 2.570428 2.608391 5.836175 5.085342 41 H 8.352741 5.191095 2.597610 4.752748 5.392157 42 H 5.822905 3.152602 5.825200 4.845572 2.128033 43 H 2.452453 6.815563 11.105574 6.150865 6.683257 44 H 8.043898 6.190772 6.756924 4.633814 3.130107 45 H 4.439374 8.714722 12.667061 7.041191 8.081334 46 H 4.898134 7.387257 10.111244 3.882128 5.891327 47 H 6.780335 10.858683 14.518043 8.493266 9.731038 48 H 7.108234 9.845388 12.366714 6.148219 8.025950 6 7 8 9 10 6 N 0.000000 7 N 5.130158 0.000000 8 N 6.979862 2.254791 0.000000 9 N 7.612523 10.697585 12.767503 0.000000 10 C 3.203351 2.980958 4.424117 10.334160 0.000000 11 C 2.491417 4.471366 5.864690 10.046108 1.558378 12 C 3.550929 2.430175 3.603357 10.352984 1.548986 13 C 4.652142 3.361967 4.203418 11.780144 1.536030 14 C 3.034507 5.407030 6.926164 10.127826 2.553804 15 C 1.297406 4.929511 6.487580 8.869529 2.546978 16 C 5.509442 4.205436 4.389626 12.885701 2.574311 17 C 5.475708 3.644583 4.510231 12.167494 2.548391 18 C 1.379288 6.026909 7.802326 6.864844 4.411158 19 C 6.842320 5.099717 4.860162 14.184104 3.864231 20 C 6.815207 4.635012 4.968288 13.523725 3.842633 21 C 6.048945 2.199928 1.323597 12.300466 3.533949 22 C 2.314152 6.502191 7.984824 7.766206 4.791637 23 C 7.380607 5.253632 5.111673 14.449567 4.328435 24 C 2.458189 6.738444 8.669298 5.389357 5.515888 25 C 6.440559 1.321884 1.355362 11.802299 4.085091 26 C 3.736016 7.973989 9.820777 4.831785 6.818736 27 C 2.841259 6.461521 8.565905 4.832375 5.546716 28 C 4.873811 8.820638 10.747152 3.509314 7.911959 29 C 4.223861 7.475214 9.609311 3.509820 6.840872 30 C 5.069598 8.599195 10.651625 2.595185 7.922419 31 C 6.470746 9.730151 11.798214 1.159989 9.243898 32 H 3.327943 4.961121 5.978817 10.940099 2.140784 33 H 2.963468 2.720285 4.198893 9.367713 2.164662 34 H 3.990590 3.305010 3.917128 10.997167 2.197722 35 H 2.808391 5.334419 7.110406 9.347067 2.829832 36 H 4.068588 5.512438 6.830665 11.091542 2.771343 37 H 3.274928 6.411616 7.883747 10.194243 3.500357 38 H 3.769229 1.992664 4.082556 9.652293 1.934932 39 H 5.246872 3.540253 4.826736 11.463745 2.713351 40 H 7.577829 5.922491 5.387748 15.027117 4.725773 41 H 7.554686 5.218554 5.569827 13.929739 4.711365 42 H 6.374862 3.227734 2.152818 12.896546 3.924959 43 H 3.356706 7.350286 8.732177 7.730854 5.807788 44 H 7.161812 2.101112 2.150377 12.000948 4.924038 45 H 4.091024 8.430631 10.130849 5.633750 7.126004 46 H 2.472306 5.646483 7.817342 5.650054 4.744020 47 H 5.836488 9.801662 11.668722 3.492013 8.899861 48 H 4.856270 7.559715 9.748064 3.492541 7.153840 11 12 13 14 15 11 C 0.000000 12 C 2.549953 0.000000 13 C 2.526720 2.528211 0.000000 14 C 1.532136 3.910857 3.075578 0.000000 15 C 1.507521 2.900502 3.870877 2.495273 0.000000 16 C 3.167016 3.088381 1.393874 3.838143 4.492059 17 C 3.566959 3.638533 1.394855 3.628177 4.912568 18 C 3.672785 4.411401 5.890109 4.293267 2.217671 19 C 4.447802 4.387857 2.448944 4.861171 5.831786 20 C 4.744517 4.798084 2.438510 4.689311 6.168497 21 C 4.829793 2.528417 3.456466 6.032899 5.413977 22 C 3.915457 4.550944 6.181917 4.770537 2.436320 23 C 5.075453 5.073396 2.792505 5.193699 6.529307 24 C 4.940983 5.523166 7.020991 5.352683 3.585927 25 C 5.612447 3.475142 4.082909 6.531329 6.171725 26 C 6.160050 6.702676 8.326472 6.588488 4.722512 27 C 5.225773 5.709805 7.008756 5.442041 4.126366 28 C 7.353900 7.816272 9.424192 7.674021 5.972477 29 C 6.587154 6.980145 8.277220 6.709911 5.511064 30 C 7.538245 7.937880 9.403611 7.727616 6.302772 31 C 8.918951 9.261503 10.705339 9.041611 7.719884 32 H 1.093376 2.820519 2.635026 2.149400 2.110283 33 H 2.842343 1.091646 3.462435 4.184073 2.624486 34 H 2.746391 1.088997 2.863256 4.224667 3.072226 35 H 2.167524 4.191316 3.541522 1.090541 2.755589 36 H 2.171113 4.245579 2.704509 1.092565 3.447490 37 H 2.163686 4.706002 4.018173 1.092476 2.726229 38 H 3.224444 2.424158 2.713793 3.780637 3.754763 39 H 3.754495 3.880260 2.130398 3.633561 4.938759 40 H 5.160722 5.068008 3.424287 5.641782 6.474482 41 H 5.625553 5.706101 3.422493 5.392007 7.024159 42 H 4.987941 2.864189 3.752766 6.272097 5.569031 43 H 4.950314 5.421554 7.181473 5.813795 3.495960 44 H 6.467601 4.458253 4.880920 7.254652 7.021145 45 H 6.338607 6.920442 8.607307 6.861729 4.846009 46 H 4.582728 5.062608 6.147635 4.727507 3.726299 47 H 8.289248 8.742021 10.415486 8.629916 6.866074 48 H 7.054294 7.379643 8.512994 7.064433 6.144238 16 17 18 19 20 16 C 0.000000 17 C 2.370023 0.000000 18 C 6.630507 6.796668 0.000000 19 C 1.383873 2.783042 7.992252 0.000000 20 C 2.756194 1.390708 8.135513 2.424621 0.000000 21 C 3.512226 4.146794 6.838825 4.231761 4.779937 22 C 6.655474 7.280570 1.367520 8.010887 8.550721 23 C 2.364910 2.384085 8.635230 1.385958 1.384980 24 C 7.900464 7.769718 1.475707 9.253992 9.142547 25 C 4.684491 4.172710 7.311448 5.296069 4.835641 26 C 9.124044 9.134254 2.510023 10.489328 10.501489 27 C 8.073591 7.529102 2.483999 9.380074 8.907220 28 C 10.313307 10.122988 3.780485 11.671286 11.503090 29 C 9.392361 8.694620 3.763629 10.680626 10.061088 30 C 10.434867 9.928084 4.269695 11.759603 11.305314 31 C 11.782597 11.147456 5.704868 13.092316 12.514223 32 H 2.751640 3.850962 4.310083 3.981687 4.821160 33 H 4.138239 4.472336 3.619499 5.461315 5.724316 34 H 2.923714 4.160161 4.698505 4.202731 5.157767 35 H 4.564473 3.833936 4.110091 5.586342 4.990082 36 H 3.375966 3.006395 5.356527 4.162885 3.855192 37 H 4.557587 4.631679 4.321592 5.526016 5.585434 38 H 3.997541 2.872609 4.912912 5.045599 4.186962 39 H 3.350773 1.082977 6.587316 3.865982 2.145388 40 H 2.151581 3.865425 8.647353 1.082439 3.409950 41 H 3.839236 2.163298 8.901987 3.399848 1.083113 42 H 3.413369 4.633315 7.090336 4.059985 5.146835 43 H 7.572744 8.317634 2.212345 8.917893 9.574946 44 H 5.568991 4.711801 8.037392 6.064109 5.265951 45 H 9.261997 9.535358 2.740337 10.627887 10.875435 46 H 7.296609 6.558277 2.673214 8.560930 7.928040 47 H 11.252682 11.158003 4.654807 12.618316 12.535822 48 H 9.717674 8.765320 4.630799 10.952093 10.099478 21 22 23 24 25 21 C 0.000000 22 C 6.887655 0.000000 23 C 4.793646 8.844188 0.000000 24 C 7.842683 2.537912 9.783344 0.000000 25 C 2.091275 7.715896 5.337987 8.015416 0.000000 26 C 8.968322 3.031621 11.090588 1.400526 9.218597 27 C 7.911537 3.763483 9.721500 1.400272 7.722459 28 C 9.998725 4.411719 12.189115 2.421699 10.037527 29 C 9.059268 4.946488 10.951836 2.422010 8.677626 30 C 10.040647 5.207981 12.127608 2.794173 9.793183 31 C 11.272623 6.619201 13.399302 4.229368 10.873727 32 H 4.832799 4.221110 4.846472 5.693964 5.970554 33 H 3.238964 3.841473 6.110601 4.617120 3.884450 34 H 2.644581 4.518977 5.146545 5.957009 4.136251 35 H 6.343340 4.880652 5.735279 4.918569 6.513472 36 H 6.020045 5.791768 4.337596 6.413316 6.495907 37 H 6.910647 4.656974 5.955742 5.393324 7.551984 38 H 3.704707 5.656114 5.087575 5.588473 3.184597 39 H 4.596110 7.261508 3.369177 7.389690 4.183322 40 H 4.722204 8.516080 2.161386 9.973612 6.026566 41 H 5.584414 9.420531 2.144248 9.811910 5.309543 42 H 1.080326 6.935397 4.875633 8.213326 3.150636 43 H 7.626639 1.079885 9.814425 2.942698 8.520439 44 H 3.135527 8.553001 5.901365 8.605496 1.080409 45 H 9.184034 2.744628 11.344272 2.162195 9.659079 46 H 7.221782 4.025474 8.807198 2.146568 6.913579 47 H 10.898859 5.074887 13.184647 3.404355 11.000052 48 H 9.326641 5.884776 11.093074 3.404981 8.707058 26 27 28 29 30 26 C 0.000000 27 C 2.413643 0.000000 28 C 1.385525 2.788412 0.000000 29 C 2.788789 1.385932 2.426230 0.000000 30 C 2.408162 2.407854 1.399896 1.399338 0.000000 31 C 3.719999 3.720300 2.453955 2.454160 1.435196 32 H 6.803864 6.149252 8.073753 7.527721 8.391014 33 H 5.757259 4.827943 6.831857 6.066511 6.965142 34 H 7.023169 6.362239 8.230415 7.672311 8.517059 35 H 6.212421 4.762162 7.163747 5.942715 7.048743 36 H 7.669832 6.422949 8.738868 7.661618 8.736465 37 H 6.492440 5.654423 7.606848 6.901044 7.786234 38 H 6.947934 5.177540 7.789558 6.253846 7.489127 39 H 8.782725 6.971065 9.663706 8.043917 9.336460 40 H 11.150934 10.207263 12.381626 11.535073 12.558639 41 H 11.193653 9.449153 12.122498 10.524400 11.819318 42 H 9.270644 8.448192 10.383244 9.653548 10.557864 43 H 2.929529 4.299347 4.257976 5.300068 5.282958 44 H 9.812415 8.162002 10.524054 8.998051 10.152841 45 H 1.084264 3.402108 2.131755 3.872889 3.385109 46 H 3.392267 1.083464 3.871822 2.146065 3.393327 47 H 2.146754 3.872358 1.083963 3.408191 2.157614 48 H 3.872846 2.147719 3.408160 1.084065 2.156841 31 32 33 34 35 31 C 0.000000 32 H 9.797703 0.000000 33 H 8.279524 3.311481 0.000000 34 H 9.881364 2.593545 1.778256 0.000000 35 H 8.298077 3.058455 4.283612 4.731015 0.000000 36 H 10.024158 2.492571 4.743923 4.530639 1.775882 37 H 9.105123 2.474434 4.898041 4.856662 1.774416 38 H 8.656125 4.034879 2.572490 3.479054 3.481358 39 H 10.486862 4.306847 4.508485 4.617268 3.519897 40 H 13.918066 4.511751 6.141430 4.678110 6.461892 41 H 12.964670 5.797138 6.571465 6.157586 5.545991 42 H 11.838085 4.756484 3.632103 2.540662 6.742217 43 H 6.622890 5.156442 4.671835 5.293211 5.938763 44 H 11.138200 6.907608 4.774710 5.187917 7.120358 45 H 4.583641 6.828282 6.011962 7.076076 6.644748 46 H 4.597386 5.589693 4.282954 5.827278 3.960505 47 H 2.675793 8.947620 7.746430 9.088435 8.163849 48 H 2.675812 8.059864 6.517265 8.175378 6.187968 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.980147 4.815628 0.000000 39 H 3.152392 4.691281 2.393805 0.000000 40 H 4.970734 6.179642 6.023040 4.948343 0.000000 41 H 4.520102 6.286737 4.733934 2.493962 4.298055 42 H 6.246060 7.043006 4.522055 5.254121 4.318803 43 H 6.830352 5.623603 6.644587 8.319336 9.355805 44 H 7.183661 8.308137 3.708474 4.557995 6.825526 45 H 7.949784 6.655175 7.499908 9.294467 11.201727 46 H 5.631413 5.099911 4.218986 5.944193 9.440425 47 H 9.706816 8.492838 8.835820 10.724549 13.291397 48 H 7.932000 7.348713 6.309238 8.009165 11.863825 41 42 43 44 45 41 H 0.000000 42 H 6.042030 0.000000 43 H 10.463730 7.606421 0.000000 44 H 5.540242 4.166552 9.360524 0.000000 45 H 11.637189 9.364454 2.295335 10.334624 0.000000 46 H 8.426007 7.827678 4.765954 7.323060 4.294905 47 H 13.175523 11.236782 4.714764 11.496827 2.454845 48 H 10.459954 10.014492 6.315996 8.904273 4.956917 46 47 48 46 H 0.000000 47 H 4.955772 0.000000 48 H 2.478189 4.303214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833656 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9329732437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8908565657 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1513 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2830 1662. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 -0.000002628 0.000001852 -0.000004779 2 9 0.000000120 -0.000001436 -0.000003697 3 9 0.000002567 0.000002179 0.000002189 4 8 0.000006170 0.000000110 0.000000867 5 7 0.000006551 -0.000000273 0.000003416 6 7 0.000004508 0.000003403 -0.000000773 7 7 0.000006439 0.000003265 0.000001351 8 7 0.000004790 0.000002514 0.000011427 9 7 0.000000447 0.000004170 -0.000001549 10 6 -0.000000471 -0.000000430 -0.000000289 11 6 0.000001285 -0.000002872 -0.000001094 12 6 -0.000000931 0.000002243 0.000003385 13 6 -0.000001096 0.000002049 -0.000010064 14 6 -0.000000367 -0.000001247 -0.000007292 15 6 -0.000002797 -0.000006391 0.000004456 16 6 -0.000007725 -0.000003921 0.000008749 17 6 0.000001655 0.000002638 0.000004333 18 6 -0.000007555 -0.000000779 -0.000005996 19 6 0.000008905 0.000000565 0.000006605 20 6 -0.000004078 0.000001685 0.000002582 21 6 -0.000007808 -0.000002453 -0.000001733 22 6 0.000004785 -0.000006287 0.000000133 23 6 -0.000003691 0.000003393 -0.000009246 24 6 0.000002974 -0.000000565 0.000000702 25 6 -0.000008980 -0.000007195 0.000008834 26 6 0.000003673 -0.000001780 -0.000000872 27 6 -0.000000254 0.000003785 -0.000007777 28 6 -0.000001515 -0.000003186 0.000003628 29 6 -0.000001379 0.000000613 0.000001402 30 6 0.000000739 0.000004228 -0.000006549 31 6 -0.000003233 -0.000003248 0.000002354 32 1 0.000001584 0.000000033 -0.000002995 33 1 0.000000728 -0.000002736 0.000002289 34 1 -0.000000169 -0.000002477 0.000000658 35 1 -0.000000357 0.000002343 -0.000001950 36 1 0.000000014 0.000002449 -0.000002516 37 1 -0.000001255 0.000001387 -0.000003700 38 1 -0.000002556 0.000003063 0.000001050 39 1 -0.000000457 0.000002625 0.000001039 40 1 -0.000001458 -0.000001563 -0.000000892 41 1 -0.000001438 0.000004208 0.000000500 42 1 0.000000696 -0.000000942 0.000004129 43 1 0.000001559 -0.000005079 -0.000002874 44 1 0.000001346 0.000000758 0.000006453 45 1 -0.000000001 -0.000003190 -0.000003239 46 1 0.000000678 0.000001124 0.000000583 47 1 0.000000697 -0.000001808 -0.000002298 48 1 -0.000000711 0.000003172 -0.000000941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011427 RMS 0.000003767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006450 RMS 0.000001675 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= -3.01D-09 DEPred=-4.09D-09 R= 7.36D-01 Trust test= 7.36D-01 RLast= 1.18D-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 0.00716 Eigenvalues --- 0.00758 0.00933 0.01298 0.01450 0.01498 Eigenvalues --- 0.01759 0.01817 0.01837 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 --- 0.02439 0.02474 0.02508 0.02722 0.03817 Eigenvalues --- 0.04436 0.04918 0.05132 0.05355 0.05536 Eigenvalues --- 0.05612 0.05691 0.06023 0.06527 0.06696 Eigenvalues --- 0.07366 0.07816 0.08407 0.09321 0.12789 Eigenvalues --- 0.14734 0.15626 0.15909 0.15984 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16018 Eigenvalues --- 0.16025 0.16094 0.16196 0.16321 0.16988 Eigenvalues --- 0.17652 0.19242 0.20207 0.21951 0.22356 Eigenvalues --- 0.22739 0.22972 0.23508 0.23869 0.24095 Eigenvalues --- 0.24354 0.24667 0.24749 0.25008 0.25080 Eigenvalues --- 0.25100 0.25243 0.25875 0.26125 0.27203 Eigenvalues --- 0.27610 0.28833 0.28991 0.29891 0.31092 Eigenvalues --- 0.31662 0.32598 0.33378 0.33944 0.34508 Eigenvalues --- 0.34540 0.34636 0.34713 0.34894 0.35187 Eigenvalues --- 0.35427 0.35493 0.35499 0.35596 0.35660 Eigenvalues --- 0.35690 0.35836 0.35898 0.36013 0.36062 Eigenvalues --- 0.36799 0.39678 0.40682 0.41969 0.42625 Eigenvalues --- 0.43100 0.43381 0.44808 0.45763 0.46648 Eigenvalues --- 0.46721 0.46958 0.47628 0.47679 0.47854 Eigenvalues --- 0.48514 0.48983 0.49609 0.51131 0.52373 Eigenvalues --- 0.52774 0.53501 0.55228 0.56907 0.61471 Eigenvalues --- 0.63718 0.67759 1.29202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.36946753D-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: 0.95226 0.04774 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004931 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 3.29771 -0.00000 0.00000 -0.00002 -0.00002 3.29769 R2 3.24195 0.00000 -0.00000 0.00001 0.00001 3.24196 R3 2.55542 -0.00000 0.00000 -0.00001 -0.00001 2.55541 R4 2.53430 -0.00000 -0.00000 -0.00000 -0.00000 2.53430 R5 2.65830 0.00000 -0.00000 0.00001 0.00001 2.65831 R6 1.83769 0.00000 -0.00000 0.00000 0.00000 1.83769 R7 2.55766 -0.00000 -0.00000 0.00001 0.00001 2.55767 R8 2.73938 -0.00000 -0.00000 -0.00000 -0.00000 2.73937 R9 2.53316 0.00000 0.00000 0.00000 0.00000 2.53316 R10 2.45174 0.00000 -0.00000 0.00000 0.00000 2.45175 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 2.50124 -0.00001 0.00000 -0.00001 -0.00001 2.50123 R14 2.56126 -0.00000 0.00000 -0.00001 -0.00001 2.56126 R15 2.19206 0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 -0.00000 -0.00000 2.94490 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 2.84880 -0.00000 -0.00000 0.00000 0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 -0.00000 -0.00000 0.00000 0.00000 2.05791 R24 2.63404 0.00001 -0.00000 0.00001 0.00001 2.63405 R25 2.63589 -0.00000 0.00000 -0.00001 -0.00001 2.63589 R26 2.06082 -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 -0.00001 -0.00000 -0.00001 -0.00001 2.61513 R30 2.62806 0.00000 -0.00000 0.00001 0.00001 2.62806 R31 2.04653 -0.00000 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R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71213 -0.00000 -0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 -0.00000 0.00000 0.00000 1.56198 A2 1.87497 -0.00000 -0.00000 -0.00000 -0.00000 1.87497 A3 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26774 -0.00000 0.00000 -0.00001 -0.00001 2.26773 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95226 A7 1.79219 -0.00000 -0.00000 -0.00001 -0.00001 1.79218 A8 1.79123 -0.00000 -0.00000 0.00000 0.00000 1.79123 A9 1.87559 -0.00000 0.00000 -0.00001 -0.00001 1.87558 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00002 0.00002 1.92928 A12 1.92497 -0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91076 0.00000 -0.00000 0.00001 0.00000 1.91076 A14 1.92111 -0.00000 0.00000 -0.00001 -0.00001 1.92110 A15 1.94509 -0.00000 0.00000 -0.00001 -0.00001 1.94509 A16 1.96070 -0.00000 0.00000 -0.00001 -0.00001 1.96070 A17 1.85605 0.00000 -0.00000 0.00000 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3.13966 -0.00000 0.00000 -0.00001 -0.00001 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00001 -0.00001 -0.00228 D99 -0.00228 0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D100 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D101 -3.13066 0.00000 -0.00000 0.00002 0.00002 -3.13064 D102 0.02403 0.00000 -0.00000 0.00002 0.00002 0.02404 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 3.13283 -0.00000 0.00000 -0.00002 -0.00002 3.13281 D106 -0.00622 -0.00000 0.00000 -0.00002 -0.00002 -0.00624 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13695 D109 -0.00522 -0.00000 0.00000 -0.00000 0.00000 -0.00522 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 3.14001 -0.00000 -0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 0.00000 -0.00000 0.00000 0.00000 0.00044 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13984 -0.00000 0.00000 -0.00001 -0.00001 -3.13985 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00493 -0.00000 0.00000 -0.00001 -0.00001 -0.00494 D121 0.00320 0.00000 -0.00000 0.00001 0.00001 0.00321 D122 -3.14125 0.00000 -0.00000 0.00001 0.00001 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00001 0.00001 -0.00165 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.045915D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763082 -1.701507 2.596159 2 9 0 -3.549684 -0.999559 1.766612 3 9 0 -6.991905 -0.956832 -1.398852 4 8 0 -0.814851 0.236359 -1.265748 5 7 0 -2.119028 2.019093 0.700643 6 7 0 1.555720 -1.052761 0.249877 7 7 0 -1.848750 2.725748 -0.421606 8 7 0 -3.658472 3.572248 0.623590 9 7 0 8.632997 0.990576 -1.670416 10 6 0 -1.514136 -0.222435 -0.134661 11 6 0 -0.878751 -1.580950 0.288727 12 6 0 -1.367063 0.817449 1.003928 13 6 0 -2.998772 -0.433041 -0.467690 14 6 0 -0.818944 -2.561888 -0.886702 15 6 0 0.489447 -1.408529 0.897766 16 6 0 -3.943049 -0.805960 0.487390 17 6 0 -3.470940 -0.247635 -1.767032 18 6 0 2.658954 -0.984339 1.074872 19 6 0 -5.286160 -0.988255 0.208259 20 6 0 -4.810106 -0.419928 -2.100240 21 6 0 -3.203576 2.529788 1.300530 22 6 0 2.417487 -1.300502 2.383249 23 6 0 -5.695439 -0.787335 -1.100562 24 6 0 3.953987 -0.573996 0.498481 25 6 0 -2.799007 3.644656 -0.421912 26 6 0 5.152173 -0.726438 1.207413 27 6 0 3.990392 -0.017105 -0.785775 28 6 0 6.357579 -0.323670 0.655647 29 6 0 5.190407 0.387164 -1.349101 30 6 0 6.379624 0.236260 -0.627205 31 6 0 7.625806 0.653154 -1.204276 32 1 0 -1.530274 -1.997755 1.061554 33 1 0 -0.312889 1.081487 1.107344 34 1 0 -1.735041 0.429318 1.952538 35 1 0 -0.160311 -2.178817 -1.666918 36 1 0 -1.815086 -2.714672 -1.308669 37 1 0 -0.436361 -3.527116 -0.546899 38 1 0 -1.012538 1.183212 -1.366135 39 1 0 -2.758116 0.033069 -2.532490 40 1 0 -5.983054 -1.274596 0.985449 41 1 0 -5.164033 -0.273566 -3.113378 42 1 0 -3.612957 2.120654 2.212736 43 1 0 3.102388 -1.307326 3.218123 44 1 0 -2.866601 4.390675 -1.200482 45 1 0 5.152704 -1.174011 2.194990 46 1 0 3.064098 0.096910 -1.336113 47 1 0 7.280593 -0.446489 1.210568 48 1 0 5.210055 0.820008 -2.342811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447565 0.000000 3 F 8.755254 4.676630 0.000000 4 O 4.599948 4.266381 6.292648 0.000000 5 N 5.073697 3.506469 6.083498 2.957315 0.000000 6 N 2.560114 5.326206 8.705711 3.094925 4.810743 7 N 5.960635 4.643209 6.400660 2.824638 1.353460 8 N 7.159166 4.713783 5.976170 4.773251 2.188176 9 N 9.348076 12.813724 15.748133 9.486540 11.058291 10 C 3.851072 2.891750 5.669521 1.406715 2.467402 11 C 2.834500 3.107417 6.372449 2.392298 3.829918 12 C 3.663039 2.940585 6.368695 2.407080 1.449614 13 C 5.014750 2.369927 4.133586 2.419608 2.855156 14 C 3.920890 4.115566 6.398746 2.823806 5.019489 15 C 1.745065 4.151714 7.838948 3.014572 4.311797 16 C 5.234174 1.352266 3.588342 3.734373 3.369488 17 C 6.251250 3.613617 3.610500 2.745968 3.613190 18 C 2.534358 6.247073 9.962888 4.363018 5.655949 19 C 6.542487 2.333225 2.343792 4.864667 4.395147 20 C 7.399935 4.108184 2.353817 4.133903 4.586466 21 C 5.942802 3.576774 5.813314 4.189464 1.340492 22 C 1.715573 6.006491 10.146874 5.111275 5.867780 23 C 7.497597 3.587477 1.341093 4.989526 4.889897 24 C 3.981634 7.621965 11.115709 5.148883 6.606549 25 C 7.097795 5.188630 6.301468 4.033041 2.089248 26 C 4.705687 8.724082 12.422734 6.530611 7.788781 27 C 4.968925 8.020763 11.039465 4.835802 6.609126 28 C 6.079672 9.992243 13.521485 7.446418 8.794510 29 C 6.287196 9.381890 12.256326 6.007730 7.764823 30 C 6.759479 10.288283 13.446810 7.222756 8.784575 31 C 8.190526 11.681148 14.707392 8.451165 10.022788 32 H 2.775294 2.360406 6.080011 3.304456 4.075777 33 H 3.334568 3.904130 7.419233 2.568613 2.075246 34 H 3.345936 2.317151 6.386536 3.352812 2.059629 35 H 4.387973 4.966651 6.945198 2.534253 5.202342 36 H 4.787602 3.925276 5.467868 3.116232 5.151529 37 H 3.827574 4.629649 7.092767 3.850162 5.928589 38 H 5.212888 4.584289 6.350881 0.972465 2.488893 39 H 6.458377 4.491678 4.493329 2.328571 3.847840 40 H 6.948885 2.570438 2.608379 5.836197 5.085292 41 H 8.352756 5.191097 2.597608 4.752804 5.392133 42 H 5.822856 3.152580 5.825099 4.845598 2.128043 43 H 2.452461 6.815546 11.105586 6.150839 6.683259 44 H 8.043865 6.190708 6.756724 4.633819 3.130103 45 H 4.439365 8.714671 12.667059 7.041133 8.081278 46 H 4.898136 7.387236 10.111256 3.882093 5.891346 47 H 6.780330 10.858635 14.518048 8.493211 9.730980 48 H 7.108236 9.845365 12.366731 6.148187 8.025950 6 7 8 9 10 6 N 0.000000 7 N 5.130150 0.000000 8 N 6.979840 2.254792 0.000000 9 N 7.612529 10.697540 12.767447 0.000000 10 C 3.203331 2.980954 4.424108 10.334130 0.000000 11 C 2.491414 4.471367 5.864676 10.046111 1.558376 12 C 3.550907 2.430180 3.603350 10.352936 1.548992 13 C 4.652134 3.361937 4.203384 11.780122 1.536036 14 C 3.034519 5.407024 6.926147 10.127852 2.553801 15 C 1.297408 4.929519 6.487568 8.869536 2.546973 16 C 5.509427 4.205392 4.389560 12.885674 2.574309 17 C 5.475716 3.644541 4.510182 12.167489 2.548402 18 C 1.379283 6.026905 7.802308 6.864844 4.411139 19 C 6.842312 5.099641 4.860047 14.184080 3.864226 20 C 6.815224 4.634946 4.968196 13.523731 3.842645 21 C 6.048920 2.199933 1.323594 12.300413 3.533937 22 C 2.314150 6.502206 7.984821 7.766196 4.791634 23 C 7.380613 5.253546 5.111545 14.449560 4.328438 24 C 2.458191 6.738444 8.669286 5.389353 5.515871 25 C 6.440550 1.321885 1.355358 11.802272 4.085070 26 C 3.736018 7.973971 9.820744 4.831788 6.818714 27 C 2.841265 6.461535 8.565914 4.832369 5.546705 28 C 4.873814 8.820615 10.747114 3.509322 7.911936 29 C 4.223869 7.475223 9.609314 3.509811 6.840861 30 C 5.069605 8.599184 10.651604 2.595182 7.922401 31 C 6.470753 9.730130 11.798183 1.159989 9.243877 32 H 3.327941 4.961116 5.978793 10.940103 2.140783 33 H 2.963438 2.720322 4.198908 9.367662 2.164667 34 H 3.990579 3.305009 3.917103 10.997137 2.197722 35 H 2.808357 5.334453 7.110436 9.347049 2.829856 36 H 4.068581 5.512367 6.830597 11.091536 2.771302 37 H 3.275007 6.411619 7.883718 10.194365 3.500351 38 H 3.769221 1.992687 4.082580 9.652256 1.934934 39 H 5.246883 3.540240 4.826724 11.463745 2.713365 40 H 7.577823 5.922417 5.387626 15.027094 4.725772 41 H 7.554715 5.218489 5.569733 13.929761 4.711382 42 H 6.374842 3.227743 2.152808 12.896486 3.924970 43 H 3.356704 7.350312 8.732186 7.730835 5.807792 44 H 7.161806 2.101107 2.150376 12.000928 4.924014 45 H 4.091021 8.430602 10.130799 5.633759 7.125975 46 H 2.472309 5.646520 7.817375 5.650047 4.744016 47 H 5.836493 9.801631 11.668673 3.492023 8.899837 48 H 4.856280 7.559735 9.748083 3.492526 7.153835 11 12 13 14 15 11 C 0.000000 12 C 2.549957 0.000000 13 C 2.526727 2.528213 0.000000 14 C 1.532139 3.910861 3.075582 0.000000 15 C 1.507522 2.900496 3.870881 2.495286 0.000000 16 C 3.167017 3.088361 1.393881 3.838156 4.492050 17 C 3.566976 3.638533 1.394850 3.628199 4.912585 18 C 3.672781 4.411381 5.890100 4.293274 2.217670 19 C 4.447811 4.387822 2.448942 4.861202 5.831783 20 C 4.744543 4.798074 2.438508 4.689354 6.168520 21 C 4.829775 2.528410 3.456429 6.032878 5.413961 22 C 3.915464 4.550940 6.181925 4.770551 2.436323 23 C 5.075474 5.073367 2.792502 5.193744 6.529320 24 C 4.940983 5.523148 7.020984 5.352693 3.585932 25 C 5.612428 3.475138 4.082844 6.531299 6.171722 26 C 6.160050 6.702643 8.326461 6.588508 4.722514 27 C 5.225775 5.709802 7.008751 5.442042 4.126377 28 C 7.353900 7.816235 9.424178 7.674043 5.972479 29 C 6.587157 6.980136 8.277214 6.709920 5.511075 30 C 7.538248 7.937854 9.403601 7.727635 6.302781 31 C 8.918955 9.261471 10.705327 9.041634 7.719892 32 H 1.093375 2.820520 2.635033 2.149404 2.110281 33 H 2.842341 1.091647 3.462440 4.184076 2.624471 34 H 2.746394 1.088997 2.863247 4.224670 3.072226 35 H 2.167522 4.191334 3.541573 1.090540 2.755564 36 H 2.171111 4.245552 2.704477 1.092565 3.447497 37 H 2.163687 4.706009 4.018149 1.092475 2.726277 38 H 3.224448 2.424184 2.713780 3.780623 3.754774 39 H 3.754509 3.880275 2.130392 3.633567 4.938778 40 H 5.160735 5.067975 3.424291 5.641817 6.474481 41 H 5.625586 5.706094 3.422493 5.392059 7.024191 42 H 4.987942 2.864193 3.752768 6.272099 5.569021 43 H 4.950322 5.421560 7.181486 5.813807 3.495963 44 H 6.467581 4.458249 4.880849 7.254618 7.021144 45 H 6.338602 6.920397 8.607290 6.861749 4.846003 46 H 4.582726 5.062623 6.147633 4.727493 3.726310 47 H 8.289251 8.741978 10.415472 8.629945 6.866077 48 H 7.054300 7.379644 8.512992 7.064439 6.144253 16 17 18 19 20 16 C 0.000000 17 C 2.370028 0.000000 18 C 6.630489 6.796672 0.000000 19 C 1.383870 2.783042 7.992238 0.000000 20 C 2.756200 1.390712 8.135524 2.424622 0.000000 21 C 3.512155 4.146745 6.838806 4.231648 4.779854 22 C 6.655469 7.280586 1.367522 8.010884 8.550742 23 C 2.364912 2.384084 8.635230 1.385962 1.384976 24 C 7.900450 7.769724 1.475710 9.253981 9.142561 25 C 4.684404 4.172621 7.311450 5.295934 4.835509 26 C 9.124024 9.134257 2.510024 10.489312 10.501501 27 C 8.073582 7.529109 2.484005 9.380067 8.907236 28 C 10.313284 10.122990 3.780484 11.671268 11.503102 29 C 9.392351 8.694629 3.763632 10.680619 10.061107 30 C 10.434851 9.928090 4.269697 11.759590 11.305329 31 C 11.782578 11.147461 5.704868 13.092301 12.514238 32 H 2.751640 3.850974 4.310083 3.981694 4.821180 33 H 4.138219 4.472347 3.619467 5.461283 5.724317 34 H 2.923674 4.160146 4.698501 4.202674 5.157738 35 H 4.564524 3.834025 4.110042 5.586417 4.990195 36 H 3.375979 3.006364 5.356524 4.162925 3.855202 37 H 4.557554 4.631673 4.321670 5.525996 5.585440 38 H 3.997531 2.872591 4.912906 5.045576 4.186943 39 H 3.350777 1.082976 6.587323 3.865982 2.145392 40 H 2.151582 3.865426 8.647343 1.082439 3.409947 41 H 3.839242 2.163304 8.902009 3.399849 1.083114 42 H 3.413333 4.633305 7.090316 4.059908 5.146793 43 H 7.572743 8.317653 2.212347 8.917893 9.574968 44 H 5.568901 4.711700 8.037398 6.063968 5.265802 45 H 9.261969 9.535356 2.740333 10.627863 10.875441 46 H 7.296605 6.558286 2.673217 8.560928 7.928058 47 H 11.252659 11.158006 4.654808 12.618297 12.535835 48 H 9.717670 8.765332 4.630803 10.952092 10.099500 21 22 23 24 25 21 C 0.000000 22 C 6.887652 0.000000 23 C 4.793530 8.844198 0.000000 24 C 7.842669 2.537912 9.783347 0.000000 25 C 2.091271 7.715914 5.337830 8.015427 0.000000 26 C 8.968289 3.031608 11.090588 1.400526 9.218591 27 C 7.911542 3.763490 9.721505 1.400274 7.722488 28 C 9.998688 4.411704 12.189113 2.421697 10.037520 29 C 9.059268 4.946488 10.951843 2.422008 8.677654 30 C 10.040625 5.207975 12.127611 2.794172 9.793191 31 C 11.272591 6.619191 13.399303 4.229365 10.873725 32 H 4.832773 4.221120 4.846490 5.693967 5.970524 33 H 3.238976 3.841453 6.110580 4.617095 3.884487 34 H 2.644557 4.518991 5.146496 5.957010 4.136234 35 H 6.343356 4.880608 5.735383 4.918522 6.513493 36 H 6.019982 5.791788 4.337635 6.413306 6.495806 37 H 6.910612 4.657040 5.955741 5.393412 7.551955 38 H 3.704729 5.656128 5.087548 5.588465 3.184609 39 H 4.596094 7.261527 3.369176 7.389699 4.183273 40 H 4.722088 8.516079 2.161385 9.973604 6.026430 41 H 5.584333 9.420560 2.144243 9.811936 5.309406 42 H 1.080326 6.935390 4.875559 8.213310 3.150630 43 H 7.626649 1.079884 9.814438 2.942694 8.520472 44 H 3.135524 8.553023 5.901194 8.605513 1.080409 45 H 9.183985 2.744604 11.344266 2.162194 9.659059 46 H 7.221809 4.025484 8.807205 2.146568 6.913629 47 H 10.898812 5.074871 13.184646 3.404354 11.000036 48 H 9.326653 5.884780 11.093085 3.404980 8.707098 26 27 28 29 30 26 C 0.000000 27 C 2.413647 0.000000 28 C 1.385522 2.788414 0.000000 29 C 2.788788 1.385931 2.426230 0.000000 30 C 2.408163 2.407855 1.399899 1.399336 0.000000 31 C 3.719997 3.720299 2.453956 2.454158 1.435194 32 H 6.803868 6.149256 8.073756 7.527726 8.391020 33 H 5.757214 4.827943 6.831810 6.066504 6.965113 34 H 7.023154 6.362251 8.230395 7.672316 8.517050 35 H 6.212381 4.762116 7.163712 5.942681 7.048713 36 H 7.669840 6.422917 8.738872 7.661590 8.736456 37 H 6.492543 5.654501 7.606957 6.901133 7.786340 38 H 6.947919 5.177537 7.789539 6.253840 7.489112 39 H 8.782733 6.971075 9.663714 8.043931 9.336471 40 H 11.150920 10.207259 12.381609 11.535069 12.558628 41 H 11.193678 9.449180 12.122524 10.524432 11.819348 42 H 9.270605 8.448195 10.383199 9.653543 10.557835 43 H 2.929506 4.299352 4.257949 5.300062 5.282943 44 H 9.812418 8.162037 10.524056 8.998087 10.152856 45 H 1.084264 3.402111 2.131755 3.872889 3.385112 46 H 3.392269 1.083463 3.871823 2.146068 3.393329 47 H 2.146754 3.872361 1.083963 3.408190 2.157615 48 H 3.872846 2.147718 3.408161 1.084066 2.156839 31 32 33 34 35 31 C 0.000000 32 H 9.797709 0.000000 33 H 8.279489 3.311473 0.000000 34 H 9.881348 2.593543 1.778256 0.000000 35 H 8.298055 3.058454 4.283619 4.731026 0.000000 36 H 10.024151 2.492597 4.743895 4.530624 1.775884 37 H 9.105237 2.474411 4.898059 4.856658 1.774418 38 H 8.656104 4.034882 2.572538 3.479074 3.481379 39 H 10.486873 4.306854 4.508515 4.617269 3.519978 40 H 13.918052 4.511763 6.141397 4.678055 6.461965 41 H 12.964701 5.797162 6.571473 6.157560 5.546121 42 H 11.838046 4.756478 3.632108 2.540647 6.742250 43 H 6.622870 5.156456 4.671823 5.293237 5.938714 44 H 11.138208 6.907576 4.774749 5.187900 7.120379 45 H 4.583642 6.828281 6.011901 7.076049 6.644704 46 H 4.597387 5.589694 4.282980 5.827303 3.960452 47 H 2.675792 8.947625 7.746375 9.088411 8.163819 48 H 2.675809 8.059871 6.517273 8.175391 6.187941 36 37 38 39 40 36 H 0.000000 37 H 1.772355 0.000000 38 H 3.980062 4.815633 0.000000 39 H 3.152321 4.691273 2.393796 0.000000 40 H 4.970790 6.179623 6.023022 4.948343 0.000000 41 H 4.520113 6.286755 4.733917 2.493971 4.298050 42 H 6.246039 7.042986 4.522090 5.254135 4.318716 43 H 6.830375 5.623664 6.644608 8.319358 9.355809 44 H 7.183547 8.308108 3.708478 4.557932 6.825384 45 H 7.949802 6.655276 7.499887 9.294470 11.201705 46 H 5.631357 5.099964 4.218995 5.944205 9.440426 47 H 9.706832 8.492957 8.835799 10.724558 13.291379 48 H 7.931962 7.348796 6.309237 8.009182 11.863826 41 42 43 44 45 41 H 0.000000 42 H 6.041988 0.000000 43 H 10.463760 7.606425 0.000000 44 H 5.540082 4.166546 9.360562 0.000000 45 H 11.637209 9.364397 2.295293 10.334612 0.000000 46 H 8.426035 7.827703 4.765964 7.323115 4.294904 47 H 13.175550 11.236725 4.714734 11.496819 2.454849 48 H 10.459989 10.014501 6.315995 8.904322 4.956918 46 47 48 46 H 0.000000 47 H 4.955774 0.000000 48 H 2.478193 4.303213 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833701 0.0627198 0.0596629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9377980575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8956811531 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3290. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1381 814. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3290. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 814 242. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000643 -0.000003562 -0.000002220 2 9 -0.000000125 -0.000002103 -0.000001693 3 9 0.000002153 0.000002004 0.000001531 4 8 0.000000203 0.000001415 0.000000920 5 7 0.000003969 -0.000003785 0.000000012 6 7 0.000002941 0.000000158 -0.000003565 7 7 0.000002460 0.000000548 0.000003502 8 7 -0.000004310 -0.000001560 0.000005746 9 7 0.000001645 0.000003080 -0.000001780 10 6 0.000000337 0.000001676 -0.000000965 11 6 0.000000490 -0.000002712 -0.000000840 12 6 -0.000001341 0.000000298 0.000003158 13 6 0.000000852 0.000001876 -0.000003243 14 6 0.000000035 0.000000126 -0.000004285 15 6 -0.000002035 -0.000001285 0.000000993 16 6 -0.000004935 -0.000001846 0.000003013 17 6 0.000000602 0.000001984 0.000002310 18 6 -0.000003274 -0.000002449 -0.000003808 19 6 0.000006033 -0.000000044 0.000004661 20 6 -0.000001469 0.000002766 0.000001180 21 6 -0.000000286 0.000002751 0.000004277 22 6 0.000001034 -0.000002826 -0.000001034 23 6 -0.000003945 0.000002437 -0.000004911 24 6 0.000000905 0.000000130 -0.000000150 25 6 -0.000000475 -0.000000756 0.000009336 26 6 0.000001685 -0.000002513 -0.000000376 27 6 0.000000190 0.000001862 -0.000003960 28 6 0.000001100 -0.000002023 0.000001215 29 6 -0.000001760 0.000001896 -0.000001334 30 6 0.000000154 0.000001832 -0.000003233 31 6 -0.000003702 -0.000000831 0.000001760 32 1 0.000000925 -0.000000435 -0.000003025 33 1 0.000000031 -0.000001921 0.000001579 34 1 0.000000917 -0.000002643 0.000000920 35 1 -0.000000181 0.000002246 -0.000002887 36 1 0.000000197 0.000002064 -0.000002633 37 1 -0.000000787 0.000001102 -0.000003935 38 1 -0.000001804 0.000001209 0.000001986 39 1 -0.000000106 0.000003526 0.000000571 40 1 -0.000000896 -0.000001327 -0.000000665 41 1 -0.000000895 0.000004154 0.000000520 42 1 0.000001371 -0.000002510 0.000003427 43 1 0.000000749 -0.000004663 -0.000002305 44 1 0.000000419 0.000001027 0.000006374 45 1 0.000000451 -0.000002872 -0.000003594 46 1 0.000000254 0.000001560 -0.000000032 47 1 0.000000247 -0.000001942 -0.000002249 48 1 -0.000000667 0.000002876 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009336 RMS 0.000002466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003918 RMS 0.000000905 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= -2.26D-09 DEPred=-2.05D-09 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.74D-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 --- 0.00148 0.00325 0.00345 0.00540 0.00717 Eigenvalues --- 0.00759 0.00919 0.01288 0.01335 0.01493 Eigenvalues --- 0.01700 0.01823 0.01840 0.02083 0.02100 Eigenvalues --- 0.02147 0.02152 0.02159 0.02187 0.02191 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 0.02466 0.02510 0.02724 0.03833 Eigenvalues --- 0.04824 0.04918 0.05189 0.05515 0.05613 Eigenvalues --- 0.05688 0.05941 0.06152 0.06500 0.06758 Eigenvalues --- 0.07609 0.07830 0.08345 0.09306 0.12782 Eigenvalues --- 0.14638 0.15563 0.15919 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16018 Eigenvalues --- 0.16058 0.16090 0.16272 0.16285 0.17205 Eigenvalues --- 0.17718 0.19237 0.20452 0.21975 0.22292 Eigenvalues --- 0.22711 0.22854 0.23410 0.23858 0.24093 Eigenvalues --- 0.24427 0.24649 0.24738 0.25003 0.25107 Eigenvalues --- 0.25134 0.25254 0.25846 0.26156 0.27121 Eigenvalues --- 0.27723 0.28814 0.29212 0.30111 0.31461 Eigenvalues --- 0.31731 0.32825 0.33665 0.34008 0.34510 Eigenvalues --- 0.34538 0.34659 0.34672 0.34915 0.35088 Eigenvalues --- 0.35465 0.35496 0.35498 0.35596 0.35675 Eigenvalues --- 0.35708 0.35773 0.35994 0.36048 0.36149 Eigenvalues --- 0.36728 0.40016 0.40667 0.41970 0.42640 Eigenvalues --- 0.42936 0.43618 0.44399 0.45599 0.46457 Eigenvalues --- 0.46673 0.46814 0.47625 0.47715 0.47821 Eigenvalues --- 0.48540 0.49316 0.49439 0.49746 0.52629 Eigenvalues --- 0.52894 0.53723 0.55253 0.56734 0.61596 Eigenvalues --- 0.63368 0.66452 1.29768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.90516017D-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= 1.47591432D-03 Quartic linear search produced a step of 0.08343. Iteration 1 RMS(Cart)= 0.00010542 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 3.29769 -0.00000 -0.00000 -0.00001 -0.00001 3.29769 R2 3.24196 -0.00000 0.00000 0.00000 0.00000 3.24197 R3 2.55541 -0.00000 -0.00000 -0.00000 -0.00000 2.55541 R4 2.53430 -0.00000 -0.00000 -0.00000 -0.00000 2.53429 R5 2.65831 -0.00000 0.00000 0.00000 0.00000 2.65831 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 -0.00000 -0.00001 2.73937 R9 2.53316 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60647 -0.00000 -0.00000 -0.00001 -0.00001 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 0.00000 -0.00000 -0.00000 -0.00000 2.56125 R15 2.19206 0.00000 -0.00000 0.00000 0.00000 2.19206 R16 2.94490 0.00000 -0.00000 0.00001 0.00001 2.94491 R17 2.92717 0.00000 0.00000 0.00000 0.00000 2.92717 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 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63405 0.00000 0.00000 0.00001 0.00001 2.63406 R25 2.63589 -0.00000 -0.00000 -0.00001 -0.00001 2.63588 R26 2.06082 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 2.61513 -0.00000 -0.00000 -0.00001 -0.00001 2.61513 R30 2.62806 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 2.58424 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00001 0.00001 2.61910 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R41 2.64613 0.00000 0.00000 0.00000 0.00001 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 2.61825 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 2.04745 -0.00000 -0.00000 -0.00000 -0.00000 2.04745 R47 2.64543 0.00000 0.00000 0.00001 0.00001 2.64543 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 0.00000 -0.00000 0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 -0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87497 -0.00000 -0.00000 -0.00001 -0.00001 1.87496 A3 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A4 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26773 -0.00000 -0.00000 -0.00001 -0.00001 2.26772 A6 1.95226 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 -0.00000 -0.00001 -0.00001 1.79218 A8 1.79123 -0.00000 0.00000 -0.00001 -0.00001 1.79123 A9 1.87558 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 1.92928 A12 1.92497 -0.00000 0.00000 0.00001 0.00001 1.92498 A13 1.91076 0.00000 0.00000 0.00001 0.00001 1.91077 A14 1.92110 0.00000 -0.00000 -0.00001 -0.00001 1.92109 A15 1.94509 0.00000 -0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 -0.00000 0.00000 -0.00000 1.96070 A17 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85605 A18 1.92596 -0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89807 0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 -0.00000 -0.00000 -0.00000 1.87429 A21 1.93206 -0.00000 0.00000 -0.00001 -0.00001 1.93205 A22 1.89679 0.00000 0.00000 0.00001 0.00001 1.89680 A23 1.87801 0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90043 0.00000 0.00000 -0.00000 -0.00000 1.90043 A25 1.94867 0.00000 -0.00000 0.00000 -0.00000 1.94867 A26 1.90709 -0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 0.00000 -0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92576 0.00000 -0.00000 -0.00000 -0.00000 1.92575 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 -0.00000 -0.00000 -0.00000 -0.00000 1.91847 A33 1.90018 0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 0.00000 -0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00001 0.00001 2.11333 A38 2.18403 -0.00000 -0.00000 -0.00001 -0.00001 2.18402 A39 2.08222 0.00000 -0.00000 0.00000 0.00000 2.08222 A40 2.04235 0.00000 0.00000 0.00000 0.00000 2.04236 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 2.06015 -0.00000 -0.00000 -0.00000 -0.00000 2.06015 A44 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A45 2.00376 0.00000 0.00000 0.00001 0.00001 2.00376 A46 2.07385 0.00000 0.00000 0.00001 0.00001 2.07385 A47 2.20549 -0.00000 -0.00000 -0.00001 -0.00001 2.20548 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04653 A49 2.11166 0.00000 0.00000 0.00001 0.00001 2.11167 A50 2.12500 -0.00000 -0.00000 -0.00001 -0.00001 2.12499 A51 2.06630 -0.00000 -0.00000 -0.00000 -0.00000 2.06630 A52 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A53 2.09686 0.00000 -0.00000 0.00000 -0.00000 2.09686 A54 1.92756 0.00000 -0.00000 0.00000 0.00000 1.92756 A55 2.14145 -0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21416 -0.00000 -0.00000 -0.00001 -0.00001 2.21415 A57 1.92096 0.00000 -0.00000 -0.00000 -0.00001 1.92096 A58 2.11087 -0.00000 0.00000 0.00001 0.00001 2.11088 A59 2.25126 0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06826 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13095 -0.00000 0.00000 0.00000 0.00000 2.13095 A63 2.12093 -0.00000 -0.00000 -0.00001 -0.00001 2.12093 A64 2.08475 -0.00000 0.00000 -0.00000 -0.00000 2.08475 A65 2.07750 0.00000 0.00000 0.00001 0.00001 2.07750 A66 2.00263 0.00000 0.00000 0.00001 0.00001 2.00264 A67 2.12368 -0.00000 -0.00000 -0.00001 -0.00001 2.12367 A68 2.15687 -0.00000 0.00000 0.00000 0.00000 2.15687 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 0.00000 -0.00000 -0.00000 -0.00000 2.10180 A71 2.07407 0.00000 0.00000 0.00001 0.00001 2.07408 A72 2.10749 -0.00000 -0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 0.00000 -0.00000 -0.00000 -0.00000 2.07771 A74 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A75 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A76 2.09903 0.00000 0.00000 0.00000 0.00000 2.09904 A77 2.09560 0.00000 -0.00000 -0.00000 -0.00000 2.09560 A78 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A79 2.09988 0.00000 -0.00000 0.00000 0.00000 2.09988 A80 2.09502 0.00000 -0.00000 0.00000 0.00000 2.09502 A81 2.09729 0.00000 -0.00000 0.00000 0.00000 2.09729 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A84 3.14153 0.00000 0.00000 0.00001 0.00002 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00001 -0.00001 3.14100 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00001 0.00687 D2 3.13899 -0.00000 -0.00000 -0.00002 -0.00002 3.13897 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 -2.84297 -0.00000 -0.00001 -0.00006 -0.00006 -2.84303 D6 -0.75723 -0.00000 -0.00001 -0.00005 -0.00005 -0.75728 D7 1.35599 -0.00000 -0.00001 -0.00006 -0.00007 1.35592 D8 3.03749 -0.00000 -0.00000 -0.00004 -0.00005 3.03744 D9 0.00985 -0.00000 0.00000 -0.00001 -0.00001 0.00984 D10 -1.02802 0.00000 0.00000 0.00002 0.00003 -1.02799 D11 1.05832 -0.00000 0.00000 0.00002 0.00003 1.05834 D12 3.12147 0.00000 0.00000 0.00003 0.00003 3.12150 D13 1.97334 -0.00000 -0.00000 -0.00002 -0.00002 1.97332 D14 -2.22351 -0.00000 -0.00000 -0.00002 -0.00002 -2.22353 D15 -0.16036 0.00000 -0.00000 -0.00001 -0.00001 -0.16038 D16 -0.01603 0.00000 -0.00000 0.00003 0.00002 -0.01601 D17 3.13209 0.00000 0.00000 0.00001 0.00001 3.13210 D18 -3.02909 0.00000 0.00000 0.00006 0.00006 -3.02902 D19 0.11903 0.00000 0.00001 0.00005 0.00005 0.11908 D20 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D21 -3.13803 0.00000 0.00000 0.00002 0.00002 -3.13801 D22 0.00216 0.00000 -0.00000 0.00001 0.00001 0.00217 D23 -3.12642 0.00000 -0.00000 0.00001 0.00001 -3.12641 D24 -0.00076 -0.00000 0.00000 -0.00001 -0.00000 -0.00077 D25 3.13551 0.00000 -0.00000 0.00001 0.00001 3.13551 D26 0.01439 -0.00000 0.00001 -0.00003 -0.00002 0.01437 D27 -3.13406 -0.00000 -0.00000 -0.00001 -0.00001 -3.13408 D28 -0.00844 0.00000 -0.00001 0.00002 0.00002 -0.00842 D29 3.13859 0.00000 -0.00000 0.00001 0.00000 3.13860 D30 -0.92102 0.00000 -0.00000 0.00002 0.00001 -0.92100 D31 1.25063 0.00000 -0.00000 0.00002 0.00002 1.25065 D32 -2.98689 0.00000 -0.00000 0.00001 0.00001 -2.98688 D33 -2.99182 0.00000 -0.00000 0.00001 0.00001 -2.99181 D34 -0.82018 -0.00000 0.00000 0.00002 0.00002 -0.82016 D35 1.22548 -0.00000 -0.00000 0.00001 0.00001 1.22549 D36 1.17501 -0.00000 0.00000 0.00001 0.00001 1.17502 D37 -2.93653 -0.00000 0.00000 0.00002 0.00002 -2.93651 D38 -0.89087 -0.00000 0.00000 0.00001 0.00001 -0.89086 D39 1.23019 -0.00000 0.00000 0.00001 0.00002 1.23021 D40 -0.85395 -0.00000 0.00000 0.00001 0.00001 -0.85394 D41 -2.96114 -0.00000 0.00000 0.00001 0.00001 -2.96114 D42 -2.99820 0.00000 0.00000 0.00002 0.00002 -2.99818 D43 1.20084 -0.00000 -0.00000 0.00002 0.00002 1.20085 D44 -0.90636 -0.00000 -0.00000 0.00001 0.00001 -0.90634 D45 -0.88802 0.00000 0.00000 0.00003 0.00003 -0.88799 D46 -2.97216 0.00000 -0.00000 0.00002 0.00002 -2.97214 D47 1.20383 0.00000 -0.00000 0.00002 0.00002 1.20385 D48 -3.07144 0.00000 0.00000 0.00002 0.00003 -3.07141 D49 0.06374 0.00000 -0.00000 0.00001 0.00001 0.06375 D50 1.14890 0.00000 0.00000 0.00002 0.00002 1.14892 D51 -1.99912 0.00000 -0.00000 0.00000 0.00000 -1.99911 D52 -0.96979 0.00000 0.00000 0.00001 0.00001 -0.96978 D53 2.16538 0.00000 -0.00000 -0.00000 -0.00000 2.16538 D54 1.11850 0.00000 0.00001 0.00005 0.00005 1.11855 D55 -0.98387 0.00000 0.00001 0.00005 0.00005 -0.98382 D56 -3.07158 0.00000 0.00001 0.00005 0.00006 -3.07152 D57 -1.07255 0.00000 0.00001 0.00004 0.00005 -1.07250 D58 3.10827 0.00000 0.00001 0.00004 0.00005 3.10832 D59 1.02056 0.00000 0.00001 0.00005 0.00005 1.02061 D60 -3.12418 0.00000 0.00001 0.00005 0.00005 -3.12413 D61 1.05664 -0.00000 0.00001 0.00005 0.00005 1.05669 D62 -1.03107 0.00000 0.00001 0.00005 0.00005 -1.03102 D63 1.93001 -0.00000 -0.00000 0.00002 0.00002 1.93003 D64 -1.22219 -0.00000 0.00000 0.00000 0.00000 -1.22219 D65 -2.17099 0.00000 -0.00000 0.00002 0.00002 -2.17097 D66 0.95999 -0.00000 0.00000 0.00000 0.00000 0.96000 D67 -0.10475 0.00000 -0.00000 0.00003 0.00002 -0.10472 D68 3.02624 0.00000 0.00000 0.00000 0.00001 3.02624 D69 -0.00450 -0.00000 -0.00000 -0.00001 -0.00002 -0.00451 D70 3.13091 -0.00000 -0.00000 -0.00001 -0.00002 3.13089 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 -3.13282 0.00000 0.00000 0.00001 0.00001 -3.13280 D74 0.01621 0.00000 0.00000 0.00001 0.00002 0.01623 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 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00047 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 -0.00676 D85 0.00302 -0.00000 -0.00000 -0.00001 -0.00001 0.00301 D86 -3.12333 -0.00000 -0.00000 -0.00000 -0.00000 -3.12333 D87 3.13046 -0.00000 -0.00000 -0.00001 -0.00001 3.13044 D88 0.00410 -0.00000 -0.00000 -0.00000 -0.00000 0.00410 D89 -2.92643 0.00000 -0.00000 0.00014 0.00014 -2.92629 D90 0.21681 0.00000 -0.00000 0.00014 0.00014 0.21694 D91 0.22984 0.00000 -0.00000 0.00014 0.00014 0.22998 D92 -2.91012 0.00000 -0.00000 0.00014 0.00014 -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 3.14072 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 -0.00000 0.00000 0.00000 3.13965 D98 -0.00228 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00228 0.00000 -0.00000 0.00000 0.00000 -0.00228 D100 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D101 -3.13064 -0.00000 0.00000 0.00001 0.00001 -3.13063 D102 0.02404 -0.00000 0.00000 0.00001 0.00002 0.02406 D103 0.00932 0.00000 0.00000 0.00001 0.00001 0.00933 D104 -3.11918 0.00000 0.00000 0.00002 0.00002 -3.11917 D105 3.13281 0.00000 -0.00000 -0.00001 -0.00001 3.13280 D106 -0.00624 0.00000 -0.00000 -0.00000 -0.00000 -0.00624 D107 -0.00718 -0.00000 -0.00000 -0.00001 -0.00001 -0.00719 D108 3.13695 -0.00000 -0.00000 -0.00001 -0.00001 3.13695 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 3.12348 -0.00000 0.00000 -0.00001 -0.00001 3.12347 D112 -0.01141 -0.00000 -0.00000 -0.00001 -0.00001 -0.01142 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 3.14001 0.00000 -0.00000 0.00000 0.00000 3.14001 D116 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 -0.00001 -0.00001 3.13379 D120 -0.00494 -0.00000 -0.00000 -0.00001 -0.00001 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000594 0.000006 NO RMS Displacement 0.000105 0.000004 NO Predicted change in Energy=-6.082393D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763101 -1.701509 2.596170 2 9 0 -3.549668 -0.999483 1.766644 3 9 0 -6.991915 -0.956749 -1.398786 4 8 0 -0.814848 0.236333 -1.265772 5 7 0 -2.119027 2.019091 0.700593 6 7 0 1.555730 -1.052762 0.249886 7 7 0 -1.848806 2.725707 -0.421696 8 7 0 -3.658565 3.572154 0.623491 9 7 0 8.633000 0.990644 -1.670364 10 6 0 -1.514121 -0.222441 -0.134668 11 6 0 -0.878737 -1.580954 0.288740 12 6 0 -1.367037 0.817471 1.003897 13 6 0 -2.998763 -0.433037 -0.467682 14 6 0 -0.818928 -2.561908 -0.886678 15 6 0 0.489458 -1.408525 0.897783 16 6 0 -3.943041 -0.805907 0.487424 17 6 0 -3.470937 -0.247651 -1.767021 18 6 0 2.658965 -0.984350 1.074873 19 6 0 -5.286156 -0.988174 0.208308 20 6 0 -4.810113 -0.419920 -2.100215 21 6 0 -3.203588 2.529765 1.300480 22 6 0 2.417511 -1.300523 2.383251 23 6 0 -5.695443 -0.787275 -1.100519 24 6 0 3.954001 -0.574001 0.498485 25 6 0 -2.799118 3.644559 -0.422024 26 6 0 5.152202 -0.726607 1.207357 27 6 0 3.990387 -0.016944 -0.785702 28 6 0 6.357608 -0.323826 0.655605 29 6 0 5.190403 0.387339 -1.349013 30 6 0 6.379635 0.236278 -0.627175 31 6 0 7.625817 0.653190 -1.204227 32 1 0 -1.530261 -1.997746 1.061570 33 1 0 -0.312864 1.081520 1.107287 34 1 0 -1.734996 0.429358 1.952522 35 1 0 -0.160252 -2.178872 -1.666874 36 1 0 -1.815062 -2.714654 -1.308677 37 1 0 -0.436400 -3.527148 -0.546847 38 1 0 -1.012583 1.183172 -1.366197 39 1 0 -2.758110 0.033014 -2.532491 40 1 0 -5.983057 -1.274479 0.985504 41 1 0 -5.164047 -0.273576 -3.113353 42 1 0 -3.612926 2.120662 2.212719 43 1 0 3.102424 -1.307356 3.218115 44 1 0 -2.866766 4.390531 -1.200634 45 1 0 5.152738 -1.174326 2.194868 46 1 0 3.064079 0.097188 -1.335991 47 1 0 7.280637 -0.446772 1.210473 48 1 0 5.210040 0.820315 -2.342666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447576 0.000000 3 F 8.755263 4.676627 0.000000 4 O 4.599972 4.266383 6.292638 0.000000 5 N 5.073730 3.506421 6.083425 2.957313 0.000000 6 N 2.560113 5.326207 8.705721 3.094936 4.810744 7 N 5.960689 4.643146 6.400528 2.824627 1.353461 8 N 7.159199 4.713654 5.975935 4.773232 2.188179 9 N 9.348064 12.813705 15.748145 9.486544 11.058264 10 C 3.851086 2.891753 5.669518 1.406716 2.467394 11 C 2.834501 3.107440 6.372466 2.392304 3.829917 12 C 3.663070 2.940576 6.368674 2.407079 1.449612 13 C 5.014762 2.369930 4.133581 2.419604 2.855123 14 C 3.920885 4.115608 6.398793 2.823806 5.019486 15 C 1.745061 4.151719 7.838959 3.014588 4.311801 16 C 5.234185 1.352264 3.588339 3.734374 3.369434 17 C 6.251257 3.613618 3.610499 2.745961 3.613156 18 C 2.534356 6.247072 9.962893 4.363033 5.655966 19 C 6.542495 2.333222 2.343791 4.864660 4.395076 20 C 7.399947 4.108188 2.353816 4.133896 4.586418 21 C 5.942820 3.576685 5.813196 4.189458 1.340494 22 C 1.715575 6.006502 10.146886 5.111305 5.867824 23 C 7.497608 3.587479 1.341091 4.989518 4.889831 24 C 3.981632 7.621963 11.115719 5.148900 6.606560 25 C 7.097841 5.188519 6.301242 4.033020 2.089244 26 C 4.705682 8.724094 12.422743 6.530644 7.788866 27 C 4.968923 8.020741 11.039478 4.835794 6.609043 28 C 6.079663 9.992249 13.521497 7.446448 8.794579 29 C 6.287190 9.381867 12.256342 6.007726 7.764745 30 C 6.759469 10.288272 13.446823 7.222769 8.784568 31 C 8.190513 11.681134 14.707408 8.451177 10.022775 32 H 2.775295 2.360437 6.080024 3.304458 4.075773 33 H 3.334625 3.904130 7.419210 2.568607 2.075251 34 H 3.345948 2.317148 6.386530 3.352811 2.059626 35 H 4.387937 4.966703 6.945292 2.534283 5.202364 36 H 4.787611 3.925336 5.467921 3.116182 5.151495 37 H 3.827573 4.629661 7.092780 3.850176 5.928583 38 H 5.212945 4.584265 6.350806 0.972466 2.488895 39 H 6.458379 4.491678 4.493331 2.328558 3.847825 40 H 6.948903 2.570444 2.608369 5.836195 5.085224 41 H 8.352768 5.191101 2.597609 4.752798 5.392091 42 H 5.822855 3.152506 5.825032 4.845600 2.128046 43 H 2.452469 6.815562 11.105602 6.150873 6.683317 44 H 8.043918 6.190585 6.756443 4.633786 3.130097 45 H 4.439356 8.714690 12.667056 7.041170 8.081419 46 H 4.898132 7.387197 10.111268 3.882057 5.891177 47 H 6.780324 10.858653 14.518060 8.493251 9.731092 48 H 7.108232 9.845333 12.366753 6.148172 8.025815 6 7 8 9 10 6 N 0.000000 7 N 5.130177 0.000000 8 N 6.979850 2.254799 0.000000 9 N 7.612530 10.697563 12.767479 0.000000 10 C 3.203327 2.980935 4.424070 10.334118 0.000000 11 C 2.491410 4.471362 5.864642 10.046110 1.558379 12 C 3.550897 2.430181 3.603345 10.352892 1.548994 13 C 4.652136 3.361871 4.203279 11.780119 1.536037 14 C 3.034518 5.407007 6.926101 10.127869 2.553805 15 C 1.297411 4.929541 6.487565 8.869536 2.546975 16 C 5.509432 4.205308 4.389404 12.885668 2.574312 17 C 5.475719 3.644457 4.510063 12.167498 2.548400 18 C 1.379279 6.026959 7.802350 6.864839 4.411138 19 C 6.842317 5.099528 4.859837 14.184076 3.864224 20 C 6.815234 4.634838 4.968026 13.523747 3.842646 21 C 6.048913 2.199936 1.323592 12.300390 3.533919 22 C 2.314152 6.502286 7.984889 7.766179 4.791651 23 C 7.380623 5.253424 5.111331 14.449567 4.328436 24 C 2.458194 6.738499 8.669337 5.389346 5.515871 25 C 6.440574 1.321886 1.355357 11.802327 4.085031 26 C 3.736006 7.974108 9.820889 4.831789 6.818730 27 C 2.841288 6.461486 8.565858 4.832361 5.546682 28 C 4.873806 8.820740 10.747252 3.509326 7.911948 29 C 4.223886 7.475182 9.609269 3.509803 6.840841 30 C 5.069607 8.599228 10.651653 2.595181 7.922397 31 C 6.470756 9.730168 11.798228 1.159989 9.243871 32 H 3.327937 4.961104 5.978744 10.940101 2.140784 33 H 2.963434 2.720342 4.198933 9.367608 2.164668 34 H 3.990554 3.305008 3.917092 10.997075 2.197724 35 H 2.808324 5.334470 7.110434 9.347037 2.829883 36 H 4.068568 5.512296 6.830501 11.091531 2.771280 37 H 3.275049 6.411610 7.883662 10.194446 3.500352 38 H 3.769265 1.992678 4.082563 9.652297 1.934929 39 H 5.246880 3.540181 4.826651 11.463756 2.713359 40 H 7.577836 5.922308 5.387408 15.027093 4.725776 41 H 7.554728 5.218384 5.569571 13.929786 4.711384 42 H 6.374821 3.227746 2.152803 12.896432 3.924964 43 H 3.356704 7.350408 8.732278 7.730802 5.807813 44 H 7.161838 2.101101 2.150376 12.001021 4.923966 45 H 4.090990 8.430794 10.131010 5.633767 7.125998 46 H 2.472348 5.646369 7.817218 5.650040 4.743970 47 H 5.836481 9.801803 11.668868 3.492029 8.899860 48 H 4.856308 7.559626 9.747967 3.492514 7.153805 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526737 2.528210 0.000000 14 C 1.532142 3.910870 3.075603 0.000000 15 C 1.507522 2.900498 3.870886 2.495289 0.000000 16 C 3.167038 3.088349 1.393887 3.838200 4.492059 17 C 3.566981 3.638526 1.394847 3.628214 4.912590 18 C 3.672775 4.411381 5.890103 4.293264 2.217667 19 C 4.447831 4.387803 2.448940 4.861251 5.831791 20 C 4.744557 4.798064 2.438508 4.689385 6.168531 21 C 4.829757 2.528405 3.456377 6.032859 5.413952 22 C 3.915466 4.550969 6.181940 4.770542 2.436323 23 C 5.075493 5.073350 2.792499 5.193789 6.529331 24 C 4.940982 5.523140 7.020988 5.352692 3.585935 25 C 5.612400 3.475131 4.082736 6.531255 6.171733 26 C 6.160032 6.702689 8.326474 6.588453 4.722503 27 C 5.225794 5.709720 7.008743 5.442109 4.126394 28 C 7.353886 7.816265 9.424191 7.674003 5.972471 29 C 6.587175 6.980058 8.277209 6.709983 5.511089 30 C 7.538249 7.937827 9.403604 7.727645 6.302782 31 C 8.918957 9.261437 10.705330 9.041649 7.719893 32 H 1.093373 2.820534 2.635038 2.149406 2.110278 33 H 2.842358 1.091647 3.462437 4.184085 2.624488 34 H 2.746398 1.088997 2.863253 4.224678 3.072211 35 H 2.167522 4.191350 3.541631 1.090539 2.755544 36 H 2.171111 4.245543 2.704478 1.092564 3.447499 37 H 2.163686 4.706018 4.018146 1.092475 2.726303 38 H 3.224457 2.424195 2.713738 3.780617 3.754814 39 H 3.754501 3.880271 2.130388 3.633558 4.938777 40 H 5.160765 5.067962 3.424294 5.641876 6.474497 41 H 5.625598 5.706086 3.422493 5.392087 7.024204 42 H 4.987930 2.864189 3.752749 6.272093 5.569001 43 H 4.950327 5.421598 7.181505 5.813797 3.495965 44 H 6.467544 4.458240 4.880722 7.254558 7.021157 45 H 6.338562 6.920486 8.607303 6.861641 4.845974 46 H 4.582762 5.062476 6.147613 4.727622 3.726337 47 H 8.289231 8.742039 10.415492 8.629879 6.866066 48 H 7.054332 7.379528 8.512984 7.064544 6.144277 16 17 18 19 20 16 C 0.000000 17 C 2.370032 0.000000 18 C 6.630492 6.796675 0.000000 19 C 1.383866 2.783041 7.992240 0.000000 20 C 2.756206 1.390714 8.135532 2.424625 0.000000 21 C 3.512059 4.146695 6.838817 4.231527 4.779779 22 C 6.655482 7.280599 1.367523 8.010894 8.550759 23 C 2.364915 2.384082 8.635236 1.385967 1.384973 24 C 7.900454 7.769732 1.475712 9.253985 9.142574 25 C 4.684262 4.172489 7.311509 5.295743 4.835330 26 C 9.124036 9.134268 2.510023 10.489320 10.501514 27 C 8.073574 7.529115 2.484008 9.380063 8.907251 28 C 10.313295 10.123004 3.780481 11.671275 11.503119 29 C 9.392344 8.694639 3.763633 10.680616 10.061127 30 C 10.434851 9.928102 4.269694 11.759591 11.305348 31 C 11.782577 11.147475 5.704862 13.092302 12.514260 32 H 2.751659 3.850972 4.310077 3.981713 4.821187 33 H 4.138213 4.472334 3.619480 5.461267 5.724302 34 H 2.923672 4.160148 4.698481 4.202668 5.157740 35 H 4.564595 3.834095 4.109992 5.586498 4.990281 36 H 3.376031 3.006344 5.356508 4.162988 3.855213 37 H 4.557565 4.631667 4.321699 5.526010 5.585444 38 H 3.997491 2.872529 4.912966 5.045517 4.186874 39 H 3.350781 1.082977 6.587322 3.865982 2.145396 40 H 2.151583 3.865426 8.647353 1.082440 3.409946 41 H 3.839248 2.163308 8.902019 3.399852 1.083114 42 H 3.413273 4.633293 7.090304 4.059830 5.146767 43 H 7.572761 8.317670 2.212346 8.917908 9.574989 44 H 5.568741 4.711534 8.037473 6.063747 5.265575 45 H 9.261982 9.535359 2.740326 10.627868 10.875443 46 H 7.296585 6.558287 2.673219 8.560916 7.928072 47 H 11.252677 11.158023 4.654808 12.618310 12.535853 48 H 9.717659 8.765345 4.630807 10.952088 10.099526 21 22 23 24 25 21 C 0.000000 22 C 6.887689 0.000000 23 C 4.793422 8.844213 0.000000 24 C 7.842680 2.537908 9.783357 0.000000 25 C 2.091263 7.715999 5.337623 8.015498 0.000000 26 C 8.968380 3.031606 11.090599 1.400526 9.218756 27 C 7.911457 3.763479 9.721513 1.400277 7.722451 28 C 9.998765 4.411695 12.189126 2.421694 10.037679 29 C 9.059187 4.946473 10.951854 2.422006 8.677628 30 C 10.040622 5.207960 12.127622 2.794166 9.793262 31 C 11.272582 6.619172 13.399316 4.229357 10.873794 32 H 4.832748 4.221122 4.846505 5.693966 5.970482 33 H 3.238984 3.841506 6.110562 4.617090 3.884510 34 H 2.644547 4.518997 5.146494 5.956982 4.136223 35 H 6.343370 4.880560 5.735472 4.918482 6.513495 36 H 6.019936 5.791785 4.337681 6.413293 6.495700 37 H 6.910581 4.657052 5.955753 5.393460 7.551914 38 H 3.704724 5.656205 5.087478 5.588529 3.184588 39 H 4.596073 7.261536 3.369175 7.389704 4.183182 40 H 4.721963 8.516098 2.161384 9.973614 6.026238 41 H 5.584268 9.420579 2.144241 9.811953 5.309230 42 H 1.080325 6.935400 4.875503 8.213294 3.150622 43 H 7.626703 1.079884 9.814456 2.942682 8.520580 44 H 3.135518 8.553124 5.900942 8.605606 1.080409 45 H 9.184138 2.744609 11.344268 2.162192 9.659285 46 H 7.221637 4.025469 8.807210 2.146569 6.913484 47 H 10.898938 5.074869 13.184661 3.404354 11.000250 48 H 9.326514 5.884765 11.093098 3.404981 8.706999 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385520 2.788419 0.000000 29 C 2.788793 1.385930 2.426235 0.000000 30 C 2.408163 2.407854 1.399902 1.399337 0.000000 31 C 3.719994 3.720295 2.453955 2.454156 1.435192 32 H 6.803849 6.149272 8.073741 7.527740 8.391018 33 H 5.757281 4.827836 6.831852 6.066402 6.965079 34 H 7.023177 6.362158 8.230402 7.672225 8.517003 35 H 6.212281 4.762163 7.163630 5.942725 7.048691 36 H 7.669780 6.422958 8.738821 7.661627 8.736447 37 H 6.492513 5.654646 7.606950 6.901274 7.786408 38 H 6.948022 5.177544 7.789637 6.253853 7.489169 39 H 8.782740 6.971082 9.663726 8.043943 9.336484 40 H 11.150936 10.207260 12.381623 11.535069 12.558634 41 H 11.193693 9.449205 12.122545 10.524463 11.819375 42 H 9.270661 8.448092 10.383240 9.653442 10.557802 43 H 2.929506 4.299325 4.257935 5.300029 5.282913 44 H 9.812613 8.162019 10.524251 8.998085 10.152961 45 H 1.084264 3.402116 2.131757 3.872894 3.385115 46 H 3.392273 1.083462 3.871827 2.146069 3.393329 47 H 2.146755 3.872366 1.083964 3.408195 2.157617 48 H 3.872852 2.147718 3.408167 1.084067 2.156841 31 32 33 34 35 31 C 0.000000 32 H 9.797707 0.000000 33 H 8.279446 3.311499 0.000000 34 H 9.881295 2.593558 1.778257 0.000000 35 H 8.298041 3.058454 4.283622 4.731036 0.000000 36 H 10.024146 2.492617 4.743883 4.530633 1.775885 37 H 9.105313 2.474391 4.898085 4.856658 1.774420 38 H 8.656158 4.034883 2.572560 3.479082 3.481410 39 H 10.486889 4.306840 4.508501 4.617271 3.520029 40 H 13.918056 4.511795 6.141389 4.678056 6.462051 41 H 12.964732 5.797167 6.571459 6.157564 5.546208 42 H 11.838004 4.756461 3.632108 2.540637 6.742269 43 H 6.622835 5.156462 4.671886 5.293254 5.938662 44 H 11.138314 6.907524 4.774774 5.187888 7.120369 45 H 4.583643 6.828241 6.012028 7.076116 6.644548 46 H 4.597386 5.589723 4.282786 5.827157 3.960585 47 H 2.675788 8.947604 7.746456 9.088448 8.163707 48 H 2.675809 8.059898 6.517121 8.175268 6.188040 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979992 4.815645 0.000000 39 H 3.152260 4.691255 2.393736 0.000000 40 H 4.970870 6.179646 6.022970 4.948344 0.000000 41 H 4.520113 6.286758 4.733848 2.493978 4.298048 42 H 6.246025 7.042960 4.522092 5.254142 4.318630 43 H 6.830374 5.623672 6.644692 8.319370 9.355833 44 H 7.183413 8.308054 3.708444 4.557807 6.825160 45 H 7.949697 6.655166 7.500011 9.294467 11.201720 46 H 5.631449 5.100187 4.218939 5.944208 9.440417 47 H 9.706758 8.492912 8.835918 10.724571 13.291400 48 H 7.932036 7.348991 6.309215 8.009200 11.863823 41 42 43 44 45 41 H 0.000000 42 H 6.041970 0.000000 43 H 10.463782 7.606448 0.000000 44 H 5.539845 4.166538 9.360689 0.000000 45 H 11.637208 9.364515 2.295326 10.334869 0.000000 46 H 8.426062 7.827527 4.765930 7.322980 4.294905 47 H 13.175569 11.236812 4.714732 11.497075 2.454857 48 H 10.460030 10.014348 6.315958 8.904240 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833763 0.0627198 0.0596626 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9416351235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8995178925 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.000000 0.000009 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2030. 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 4.00D-15 for 2814. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3060 377. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000001743 -0.000004272 -0.000001218 2 9 0.000000548 -0.000002218 -0.000000652 3 9 0.000000749 0.000001976 0.000000868 4 8 0.000000479 0.000000893 0.000001384 5 7 0.000003029 -0.000001121 0.000002742 6 7 0.000000794 0.000000623 -0.000003444 7 7 -0.000001215 0.000000845 0.000005833 8 7 -0.000001011 0.000000809 0.000006415 9 7 0.000001513 0.000002354 -0.000001165 10 6 -0.000000133 0.000001116 -0.000001619 11 6 -0.000000455 -0.000000576 -0.000001731 12 6 -0.000000126 -0.000001247 0.000003245 13 6 0.000000376 0.000000385 0.000001416 14 6 -0.000000016 0.000001569 -0.000002407 15 6 -0.000000590 -0.000001376 -0.000002100 16 6 -0.000001892 -0.000000975 -0.000001049 17 6 -0.000000196 0.000001654 0.000000756 18 6 0.000000414 -0.000002925 -0.000002206 19 6 0.000002338 -0.000000243 0.000001778 20 6 -0.000000530 0.000003188 0.000000648 21 6 -0.000000598 -0.000001659 0.000003790 22 6 -0.000000576 -0.000002267 -0.000002263 23 6 -0.000002317 0.000001636 -0.000001107 24 6 -0.000000591 -0.000000132 -0.000001520 25 6 0.000000385 0.000000462 0.000003861 26 6 -0.000000043 -0.000002486 -0.000000981 27 6 0.000000004 0.000000361 -0.000000140 28 6 0.000002013 -0.000000708 -0.000001651 29 6 -0.000000757 0.000002348 -0.000002004 30 6 0.000000089 0.000000248 -0.000000499 31 6 -0.000002818 0.000000752 0.000000083 32 1 -0.000000150 -0.000000827 -0.000002685 33 1 0.000000116 -0.000001719 0.000001494 34 1 0.000001096 -0.000002726 0.000001220 35 1 -0.000000228 0.000002188 -0.000003163 36 1 -0.000000138 0.000001888 -0.000002874 37 1 -0.000000293 0.000000781 -0.000004140 38 1 -0.000000786 0.000001216 0.000001980 39 1 -0.000000874 0.000003411 0.000000577 40 1 -0.000000268 -0.000001108 -0.000000474 41 1 -0.000000564 0.000004176 0.000000801 42 1 0.000001385 -0.000003421 0.000003520 43 1 0.000000269 -0.000004357 -0.000002050 44 1 -0.000000012 0.000001670 0.000006538 45 1 0.000000611 -0.000002678 -0.000003319 46 1 -0.000000301 0.000001664 -0.000000457 47 1 0.000000017 -0.000001813 -0.000002298 48 1 -0.000000491 0.000002646 0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006538 RMS 0.000001976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001987 RMS 0.000000478 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= -5.47D-10 DEPred=-6.08D-10 R= 8.99D-01 Trust test= 8.99D-01 RLast= 3.76D-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 0.00318 0.00364 0.00543 0.00689 Eigenvalues --- 0.00757 0.00926 0.01209 0.01331 0.01499 Eigenvalues --- 0.01672 0.01822 0.01870 0.02087 0.02100 Eigenvalues --- 0.02152 0.02158 0.02186 0.02190 0.02194 Eigenvalues --- 0.02204 0.02212 0.02215 0.02219 0.02234 Eigenvalues --- 0.02247 0.02257 0.02278 0.02289 0.02299 Eigenvalues --- 0.02452 0.02481 0.02512 0.02730 0.03849 Eigenvalues --- 0.04913 0.05116 0.05239 0.05541 0.05614 Eigenvalues --- 0.05686 0.05939 0.06149 0.06509 0.06796 Eigenvalues --- 0.07607 0.08080 0.08487 0.09305 0.12773 Eigenvalues --- 0.14693 0.15470 0.15921 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16016 0.16022 Eigenvalues --- 0.16047 0.16103 0.16204 0.16341 0.17150 Eigenvalues --- 0.17756 0.19171 0.20767 0.22013 0.22213 Eigenvalues --- 0.22777 0.23032 0.23328 0.23863 0.24062 Eigenvalues --- 0.24274 0.24578 0.24737 0.24985 0.25065 Eigenvalues --- 0.25143 0.25215 0.25858 0.26378 0.27362 Eigenvalues --- 0.27654 0.28853 0.29212 0.30604 0.31435 Eigenvalues --- 0.31828 0.33102 0.33532 0.33741 0.34510 Eigenvalues --- 0.34543 0.34600 0.34684 0.34876 0.35119 Eigenvalues --- 0.35462 0.35491 0.35507 0.35569 0.35647 Eigenvalues --- 0.35724 0.35822 0.35991 0.36069 0.36123 Eigenvalues --- 0.36369 0.40360 0.40391 0.41972 0.42653 Eigenvalues --- 0.43214 0.43613 0.44113 0.45599 0.46105 Eigenvalues --- 0.46698 0.46813 0.47592 0.47700 0.47766 Eigenvalues --- 0.48163 0.48920 0.49543 0.49977 0.52376 Eigenvalues --- 0.52809 0.53743 0.55009 0.56385 0.61070 Eigenvalues --- 0.63873 0.65110 1.29168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.83396525D-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: 0.89106 0.10894 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004430 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24197 -0.00000 -0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65831 -0.00000 -0.00000 -0.00000 -0.00000 2.65831 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 0.00000 -0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 -0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56125 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 0.00000 -0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 -0.00000 -0.00000 -0.00000 2.94491 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 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63406 0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 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 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 -0.00000 0.00000 0.00000 2.04551 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 2.64661 0.00000 -0.00000 0.00000 0.00000 2.64661 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 2.61825 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 2.04745 0.00000 0.00000 -0.00000 -0.00000 2.04745 R47 2.64543 -0.00000 -0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 -0.00000 0.00000 0.00000 2.64436 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 -0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 0.00000 -0.00001 -0.00000 1.87496 A3 2.09750 0.00000 -0.00000 0.00001 0.00001 2.09751 A4 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 -0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87558 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92928 -0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92498 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 -0.00000 -0.00000 -0.00000 -0.00000 1.91077 A14 1.92109 0.00000 0.00000 0.00001 0.00001 1.92110 A15 1.94509 0.00000 -0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A17 1.85605 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 -0.00000 -0.00000 -0.00000 1.92596 A19 1.89807 0.00000 -0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 -0.00000 0.00000 0.00000 1.89680 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90043 -0.00000 0.00000 -0.00000 -0.00000 1.90043 A25 1.94867 -0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 0.00000 -0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92575 0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 -0.00000 0.00000 -0.00000 -0.00000 1.91847 A33 1.90018 -0.00000 -0.00000 0.00000 0.00000 1.90018 A34 1.89799 0.00000 -0.00000 0.00000 0.00000 1.89799 A35 1.89217 0.00000 -0.00000 0.00000 0.00000 1.89217 A36 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-3.13858 D115 3.14001 0.00000 -0.00000 0.00000 0.00000 3.14001 D116 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 0.00000 -0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 -0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.600626D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763098 -1.701507 2.596167 2 9 0 -3.549690 -0.999458 1.766636 3 9 0 -6.991902 -0.956757 -1.398830 4 8 0 -0.814840 0.236346 -1.265759 5 7 0 -2.119022 2.019091 0.700631 6 7 0 1.555728 -1.052763 0.249880 7 7 0 -1.848814 2.725725 -0.421649 8 7 0 -3.658572 3.572150 0.623559 9 7 0 8.632998 0.990609 -1.670387 10 6 0 -1.514120 -0.222433 -0.134664 11 6 0 -0.878738 -1.580950 0.288734 12 6 0 -1.367032 0.817466 1.003916 13 6 0 -2.998761 -0.433029 -0.467688 14 6 0 -0.818924 -2.561895 -0.886690 15 6 0 0.489456 -1.408525 0.897779 16 6 0 -3.943050 -0.805893 0.487411 17 6 0 -3.470921 -0.247660 -1.767034 18 6 0 2.658961 -0.984345 1.074869 19 6 0 -5.286160 -0.988163 0.208283 20 6 0 -4.810093 -0.419930 -2.100241 21 6 0 -3.203585 2.529751 1.300529 22 6 0 2.417502 -1.300501 2.383251 23 6 0 -5.695435 -0.787276 -1.100552 24 6 0 3.953998 -0.573998 0.498482 25 6 0 -2.799136 3.644567 -0.421965 26 6 0 5.152192 -0.726541 1.207381 27 6 0 3.990392 -0.017014 -0.785737 28 6 0 6.357598 -0.323768 0.655623 29 6 0 5.190407 0.387260 -1.349055 30 6 0 6.379632 0.236263 -0.627189 31 6 0 7.625814 0.653165 -1.204247 32 1 0 -1.530267 -1.997744 1.061559 33 1 0 -0.312858 1.081512 1.107303 34 1 0 -1.734983 0.429339 1.952538 35 1 0 -0.160235 -2.178861 -1.666876 36 1 0 -1.815055 -2.714629 -1.308700 37 1 0 -0.436410 -3.527140 -0.546858 38 1 0 -1.012593 1.183180 -1.366190 39 1 0 -2.758087 0.032997 -2.532500 40 1 0 -5.983072 -1.274461 0.985471 41 1 0 -5.164015 -0.273597 -3.113386 42 1 0 -3.612911 2.120632 2.212766 43 1 0 3.102410 -1.307325 3.218120 44 1 0 -2.866790 4.390549 -1.200565 45 1 0 5.152724 -1.174201 2.194916 46 1 0 3.064089 0.097067 -1.336046 47 1 0 7.280623 -0.446664 1.210510 48 1 0 5.210050 0.820176 -2.342734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447598 0.000000 3 F 8.755266 4.676625 0.000000 4 O 4.599960 4.266385 6.292639 0.000000 5 N 5.073709 3.506397 6.083450 2.957324 0.000000 6 N 2.560116 5.326226 8.705714 3.094924 4.810744 7 N 5.960677 4.643119 6.400540 2.824647 1.353461 8 N 7.159176 4.713606 5.975963 4.773251 2.188183 9 N 9.348064 12.813719 15.748127 9.486531 11.058275 10 C 3.851080 2.891757 5.669519 1.406715 2.467399 11 C 2.834502 3.107460 6.372461 2.392299 3.829916 12 C 3.663051 2.940570 6.368690 2.407082 1.449612 13 C 5.014760 2.369930 4.133582 2.419606 2.855136 14 C 3.920887 4.115633 6.398782 2.823803 5.019490 15 C 1.745061 4.151740 7.838955 3.014578 4.311795 16 C 5.234195 1.352264 3.588337 3.734376 3.369433 17 C 6.251248 3.613617 3.610499 2.745962 3.613193 18 C 2.534357 6.247089 9.962887 4.363017 5.655953 19 C 6.542505 2.333221 2.343790 4.864661 4.395082 20 C 7.399942 4.108188 2.353816 4.133898 4.586455 21 C 5.942793 3.576641 5.813228 4.189469 1.340495 22 C 1.715574 6.006515 10.146881 5.111282 5.867790 23 C 7.497612 3.587480 1.341090 4.989519 4.889855 24 C 3.981633 7.621979 11.115711 5.148885 6.606553 25 C 7.097826 5.188476 6.301249 4.033038 2.089246 26 C 4.705681 8.724105 12.422736 6.530623 7.788829 27 C 4.968925 8.020763 11.039465 4.835789 6.609081 28 C 6.079664 9.992261 13.521488 7.446429 8.794550 29 C 6.287192 9.381888 12.256326 6.007720 7.764782 30 C 6.759470 10.288286 13.446808 7.222755 8.784572 31 C 8.190512 11.681147 14.707390 8.451162 10.022781 32 H 2.775302 2.360462 6.080019 3.304452 4.075766 33 H 3.334605 3.904131 7.419223 2.568602 2.075251 34 H 3.345919 2.317150 6.386558 3.352812 2.059628 35 H 4.387932 4.966730 6.945292 2.534290 5.202379 36 H 4.787617 3.925362 5.467905 3.116172 5.151496 37 H 3.827580 4.629681 7.092757 3.850176 5.928583 38 H 5.212943 4.584253 6.350790 0.972465 2.488912 39 H 6.458364 4.491678 4.493330 2.328561 3.847871 40 H 6.948922 2.570446 2.608364 5.836198 5.085224 41 H 8.352759 5.191102 2.597611 4.752798 5.392136 42 H 5.822817 3.152458 5.825077 4.845604 2.128043 43 H 2.452465 6.815572 11.105596 6.150848 6.683274 44 H 8.043904 6.190542 6.756444 4.633806 3.130098 45 H 4.439355 8.714699 12.667054 7.041146 8.081355 46 H 4.898135 7.387224 10.111254 3.882065 5.891254 47 H 6.780325 10.858662 14.518052 8.493228 9.731046 48 H 7.108236 9.845357 12.366733 6.148173 8.025882 6 7 8 9 10 6 N 0.000000 7 N 5.130188 0.000000 8 N 6.979856 2.254799 0.000000 9 N 7.612526 10.697587 12.767507 0.000000 10 C 3.203325 2.980942 4.424074 10.334114 0.000000 11 C 2.491409 4.471368 5.864641 10.046104 1.558378 12 C 3.550895 2.430185 3.603347 10.352897 1.548996 13 C 4.652133 3.361878 4.203288 11.780112 1.536038 14 C 3.034509 5.407019 6.926107 10.127848 2.553806 15 C 1.297412 4.929545 6.487561 8.869533 2.546972 16 C 5.509440 4.205299 4.389388 12.885670 2.574316 17 C 5.475704 3.644490 4.510110 12.167478 2.548399 18 C 1.379279 6.026958 7.802343 6.864838 4.411132 19 C 6.842319 5.099521 4.859830 14.184072 3.864226 20 C 6.815221 4.634867 4.968077 13.523724 3.842647 21 C 6.048912 2.199933 1.323592 12.300406 3.533920 22 C 2.314152 6.502262 7.984856 7.766180 4.791637 23 C 7.380618 5.253435 5.111356 14.449553 4.328439 24 C 2.458194 6.738504 8.669337 5.389344 5.515866 25 C 6.440585 1.321886 1.355358 11.802361 4.085034 26 C 3.736011 7.974081 9.820853 4.831787 6.818719 27 C 2.841279 6.461540 8.565912 4.832360 5.546687 28 C 4.873810 8.820721 10.747226 3.509324 7.911939 29 C 4.223879 7.475235 9.609327 3.509803 6.840844 30 C 5.069604 8.599243 10.651669 2.595180 7.922392 31 C 6.470751 9.730187 11.798250 1.159990 9.243866 32 H 3.327939 4.961102 5.978733 10.940098 2.140780 33 H 2.963430 2.720347 4.198938 9.367613 2.164667 34 H 3.990545 3.305012 3.917095 10.997075 2.197726 35 H 2.808305 5.334496 7.110456 9.347005 2.829892 36 H 4.068556 5.512300 6.830503 11.091502 2.771275 37 H 3.275049 6.411621 7.883662 10.194437 3.500350 38 H 3.769271 1.992703 4.082583 9.652308 1.934925 39 H 5.246858 3.540233 4.826716 11.463729 2.713359 40 H 7.577847 5.922294 5.387385 15.027097 4.725781 41 H 7.554707 5.218423 5.569640 13.929753 4.711383 42 H 6.374809 3.227742 2.152804 12.896438 3.924960 43 H 3.356705 7.350375 8.732233 7.730809 5.807796 44 H 7.161851 2.101101 2.150378 12.001061 4.923968 45 H 4.091001 8.430740 10.130940 5.633762 7.125982 46 H 2.472332 5.646466 7.817316 5.650040 4.743985 47 H 5.836487 9.801765 11.668820 3.492026 8.899847 48 H 4.856297 7.559712 9.748062 3.492516 7.153815 11 12 13 14 15 11 C 0.000000 12 C 2.549963 0.000000 13 C 2.526735 2.528219 0.000000 14 C 1.532141 3.910869 3.075600 0.000000 15 C 1.507521 2.900491 3.870884 2.495286 0.000000 16 C 3.167047 3.088355 1.393888 3.838210 4.492068 17 C 3.566967 3.638544 1.394847 3.628192 4.912578 18 C 3.672773 4.411369 5.890097 4.293258 2.217666 19 C 4.447835 4.387811 2.448939 4.861254 5.831796 20 C 4.744546 4.798084 2.438509 4.689366 6.168522 21 C 4.829751 2.528404 3.456387 6.032860 5.413943 22 C 3.915464 4.550940 6.181930 4.770544 2.436321 23 C 5.075490 5.073367 2.792501 5.193781 6.529330 24 C 4.940980 5.523133 7.020983 5.352684 3.585935 25 C 5.612401 3.475134 4.082736 6.531262 6.171734 26 C 6.160036 6.702659 8.326466 6.588467 4.722507 27 C 5.225783 5.709747 7.008742 5.442071 4.126389 28 C 7.353889 7.816242 9.424183 7.674010 5.972474 29 C 6.587164 6.980083 8.277207 6.709945 5.511085 30 C 7.538243 7.937827 9.403597 7.727628 6.302780 31 C 8.918950 9.261439 10.705322 9.041629 7.719889 32 H 1.093373 2.820528 2.635033 2.149407 2.110280 33 H 2.842354 1.091646 3.462441 4.184080 2.624480 34 H 2.746390 1.088997 2.863268 4.224673 3.072196 35 H 2.167524 4.191356 3.541640 1.090540 2.755534 36 H 2.171109 4.245540 2.704470 1.092564 3.447496 37 H 2.163684 4.706013 4.018138 1.092475 2.726304 38 H 3.224454 2.424206 2.713724 3.780611 3.754816 39 H 3.754483 3.880292 2.130388 3.633525 4.938759 40 H 5.160775 5.067971 3.424295 5.641888 6.474510 41 H 5.625583 5.706108 3.422494 5.392058 7.024189 42 H 4.987916 2.864181 3.752759 6.272085 5.568982 43 H 4.950324 5.421563 7.181493 5.813800 3.495962 44 H 6.467546 4.458243 4.880720 7.254568 7.021161 45 H 6.338574 6.920437 8.607293 6.861675 4.845983 46 H 4.582744 5.062532 6.147617 4.727557 3.726328 47 H 8.289237 8.742004 10.415481 8.629897 6.866071 48 H 7.054316 7.379572 8.512984 7.064489 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370032 0.000000 18 C 6.630498 6.796659 0.000000 19 C 1.383864 2.783040 7.992242 0.000000 20 C 2.756206 1.390714 8.135518 2.424625 0.000000 21 C 3.512050 4.146736 6.838804 4.231529 4.779825 22 C 6.655484 7.280582 1.367523 8.010896 8.550745 23 C 2.364916 2.384081 8.635231 1.385969 1.384973 24 C 7.900459 7.769716 1.475713 9.253986 9.142559 25 C 4.684240 4.172522 7.311509 5.295724 4.835359 26 C 9.124039 9.134252 2.510025 10.489320 10.501500 27 C 8.073582 7.529099 2.484008 9.380065 8.907233 28 C 10.313297 10.122986 3.780483 11.671274 11.503103 29 C 9.392351 8.694621 3.763632 10.680615 10.061105 30 C 10.434854 9.928082 4.269693 11.759588 11.305327 31 C 11.782579 11.147454 5.704861 13.092297 12.514237 32 H 2.751668 3.850957 4.310079 3.981717 4.821176 33 H 4.138219 4.472345 3.619465 5.461274 5.724315 34 H 2.923688 4.160171 4.698463 4.202689 5.157768 35 H 4.564612 3.834086 4.109975 5.586510 4.990274 36 H 3.376041 3.006310 5.356501 4.162991 3.855183 37 H 4.557567 4.631639 4.321704 5.526004 5.585415 38 H 3.997478 2.872517 4.912967 5.045500 4.186860 39 H 3.350782 1.082977 6.587299 3.865981 2.145395 40 H 2.151584 3.865425 8.647364 1.082440 3.409945 41 H 3.839249 2.163308 8.901999 3.399854 1.083114 42 H 3.413267 4.633333 7.090280 4.059842 5.146817 43 H 7.572761 8.317651 2.212348 8.917908 9.574974 44 H 5.568717 4.711565 8.037476 6.063723 5.265601 45 H 9.261983 9.535344 2.740330 10.627870 10.875433 46 H 7.296597 6.558273 2.673217 8.560919 7.928054 47 H 11.252677 11.158004 4.654810 12.618308 12.535837 48 H 9.717668 8.765328 4.630806 10.952087 10.099502 21 22 23 24 25 21 C 0.000000 22 C 6.887651 0.000000 23 C 4.793452 8.844209 0.000000 24 C 7.842673 2.537908 9.783350 0.000000 25 C 2.091263 7.715974 5.337628 8.015505 0.000000 26 C 8.968340 3.031605 11.090593 1.400527 9.218729 27 C 7.911499 3.763484 9.721504 1.400277 7.722512 28 C 9.998735 4.411696 12.189118 2.421695 10.037662 29 C 9.059231 4.946478 10.951842 2.422007 8.677692 30 C 10.040629 5.207962 12.127610 2.794165 9.793285 31 C 11.272593 6.619174 13.399301 4.229355 10.873823 32 H 4.832734 4.221125 4.846502 5.693967 5.970473 33 H 3.238986 3.841471 6.110574 4.617081 3.884519 34 H 2.644548 4.518960 5.146522 5.956968 4.136227 35 H 6.343383 4.880551 5.735475 4.918462 6.513518 36 H 6.019935 5.791788 4.337668 6.413281 6.495698 37 H 6.910574 4.657068 5.955734 5.393465 7.551918 38 H 3.704739 5.656195 5.087462 5.588533 3.184607 39 H 4.596125 7.261512 3.369174 7.389681 4.183239 40 H 4.721954 8.516110 2.161383 9.973624 6.026207 41 H 5.584326 9.420560 2.144242 9.811931 5.309277 42 H 1.080325 6.935352 4.875542 8.213276 3.150621 43 H 7.626655 1.079884 9.814451 2.942686 8.520545 44 H 3.135518 8.553101 5.900941 8.605616 1.080409 45 H 9.184067 2.744606 11.344266 2.162193 9.659227 46 H 7.221719 4.025474 8.807200 2.146569 6.913589 47 H 10.898888 5.074869 13.184654 3.404355 11.000212 48 H 9.326589 5.884771 11.093084 3.404981 8.707101 26 27 28 29 30 26 C 0.000000 27 C 2.413655 0.000000 28 C 1.385520 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407853 1.399903 1.399337 0.000000 31 C 3.719992 3.720293 2.453953 2.454156 1.435191 32 H 6.803858 6.149265 8.073747 7.527733 8.391016 33 H 5.757243 4.827869 6.831824 6.066433 6.965079 34 H 7.023141 6.362177 8.230373 7.672243 8.516997 35 H 6.212283 4.762109 7.163625 5.942672 7.048661 36 H 7.669791 6.422914 8.738824 7.661582 8.736424 37 H 6.492549 5.654611 7.606978 6.901241 7.786404 38 H 6.948013 5.177572 7.789631 6.253878 7.489176 39 H 8.782717 6.971058 9.663702 8.043917 9.336457 40 H 11.150945 10.207269 12.381631 11.535076 12.558639 41 H 11.193673 9.449176 12.122521 10.524431 11.819344 42 H 9.270611 8.448122 10.383200 9.653474 10.557798 43 H 2.929503 4.299335 4.257937 5.300041 5.282920 44 H 9.812588 8.162085 10.524237 8.998155 10.152988 45 H 1.084263 3.402116 2.131756 3.872894 3.385113 46 H 3.392274 1.083462 3.871828 2.146068 3.393328 47 H 2.146755 3.872367 1.083964 3.408197 2.157618 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279448 3.311494 0.000000 34 H 9.881291 2.593547 1.778255 0.000000 35 H 8.298008 3.058455 4.283619 4.731036 0.000000 36 H 10.024118 2.492620 4.743875 4.530632 1.775885 37 H 9.105304 2.474385 4.898080 4.856645 1.774421 38 H 8.656166 4.034877 2.572573 3.479092 3.481415 39 H 10.486861 4.306822 4.508513 4.617293 3.520008 40 H 13.918060 4.511807 6.141399 4.678078 6.462068 41 H 12.964698 5.797152 6.571473 6.157594 5.546191 42 H 11.838005 4.756439 3.632102 2.540630 6.742273 43 H 6.622841 5.156464 4.671846 5.293210 5.938653 44 H 11.138348 6.907517 4.774782 5.187892 7.120396 45 H 4.583639 6.828257 6.011966 7.076059 6.644570 46 H 4.597384 5.589709 4.282857 5.827202 3.960500 47 H 2.675787 8.947615 7.746414 9.088407 8.163713 48 H 2.675810 8.059886 6.517175 8.175304 6.187970 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979971 4.815642 0.000000 39 H 3.152213 4.691219 2.393731 0.000000 40 H 4.970883 6.179649 6.022954 4.948343 0.000000 41 H 4.520073 6.286720 4.733835 2.493976 4.298048 42 H 6.246020 7.042941 4.522101 5.254188 4.318632 43 H 6.830378 5.623690 6.644679 8.319346 9.355842 44 H 7.183411 8.308061 3.708462 4.557864 6.825124 45 H 7.949729 6.655229 7.499991 9.294446 11.201731 46 H 5.631379 5.100117 4.218992 5.944186 9.440427 47 H 9.706773 8.492955 8.835904 10.724546 13.291407 48 H 7.931972 7.348935 6.309255 8.009174 11.863829 41 42 43 44 45 41 H 0.000000 42 H 6.042032 0.000000 43 H 10.463763 7.606389 0.000000 44 H 5.539890 4.166539 9.360656 0.000000 45 H 11.637193 9.364433 2.295312 10.334812 0.000000 46 H 8.426033 7.827593 4.765942 7.323092 4.294905 47 H 13.175547 11.236752 4.714732 11.497039 2.454856 48 H 10.459994 10.014410 6.315972 8.904351 4.956924 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833755 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9414217896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8993045513 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.77D-15 for 3470. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3610 233. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000001061 -0.000002982 -0.000001784 2 9 0.000000690 -0.000002294 -0.000000305 3 9 0.000000012 0.000002059 0.000000591 4 8 -0.000000377 0.000002248 0.000001176 5 7 0.000000899 0.000000044 0.000002817 6 7 -0.000000139 -0.000000427 -0.000002138 7 7 -0.000000754 -0.000000463 0.000003526 8 7 -0.000001042 -0.000001289 0.000005504 9 7 0.000000259 0.000001984 -0.000000645 10 6 -0.000000211 0.000000488 -0.000000589 11 6 -0.000000112 -0.000000639 -0.000001922 12 6 0.000000108 -0.000001536 0.000001778 13 6 0.000000342 0.000000731 0.000001454 14 6 -0.000000251 0.000001437 -0.000002523 15 6 -0.000000085 -0.000001626 -0.000002342 16 6 -0.000000331 -0.000000457 -0.000000950 17 6 -0.000000284 0.000002228 0.000000558 18 6 0.000000816 -0.000000941 -0.000001295 19 6 0.000000419 -0.000000191 0.000000270 20 6 -0.000000538 0.000002925 0.000000600 21 6 -0.000000141 -0.000001244 0.000004682 22 6 0.000000255 -0.000003714 -0.000002582 23 6 -0.000000931 0.000001319 0.000000220 24 6 -0.000000216 -0.000000760 -0.000001725 25 6 0.000001897 0.000001032 0.000006011 26 6 -0.000000388 -0.000001962 -0.000001832 27 6 -0.000000111 0.000000434 0.000000125 28 6 0.000001040 -0.000000647 -0.000002430 29 6 -0.000000150 0.000001945 -0.000001151 30 6 -0.000000116 0.000000249 -0.000000349 31 6 -0.000000958 0.000001333 -0.000000777 32 1 -0.000000093 -0.000001414 -0.000002182 33 1 0.000000247 -0.000001522 0.000001384 34 1 0.000000656 -0.000002464 0.000001144 35 1 -0.000000429 0.000002140 -0.000002810 36 1 -0.000000356 0.000001674 -0.000003104 37 1 -0.000000160 0.000000648 -0.000004346 38 1 -0.000000280 0.000001551 0.000001804 39 1 -0.000000785 0.000003410 0.000000641 40 1 0.000000110 -0.000001096 -0.000000328 41 1 -0.000000547 0.000004194 0.000000948 42 1 0.000000833 -0.000003196 0.000003771 43 1 0.000000561 -0.000004483 -0.000002236 44 1 -0.000000179 0.000001539 0.000006562 45 1 0.000000492 -0.000002989 -0.000002729 46 1 -0.000000417 0.000001729 -0.000000481 47 1 0.000000124 -0.000001816 -0.000002244 48 1 -0.000000441 0.000002810 0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006562 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000923 RMS 0.000000223 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= -1.51D-10 DEPred=-1.60D-10 R= 9.40D-01 Trust test= 9.40D-01 RLast= 1.47D-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 --- 0.00181 0.00316 0.00363 0.00538 0.00596 Eigenvalues --- 0.00755 0.00926 0.01164 0.01340 0.01506 Eigenvalues --- 0.01657 0.01815 0.01899 0.02089 0.02100 Eigenvalues --- 0.02152 0.02159 0.02178 0.02190 0.02196 Eigenvalues --- 0.02207 0.02214 0.02216 0.02219 0.02247 Eigenvalues --- 0.02253 0.02276 0.02286 0.02300 0.02436 Eigenvalues --- 0.02465 0.02510 0.02691 0.03135 0.03889 Eigenvalues --- 0.04906 0.05086 0.05307 0.05571 0.05611 Eigenvalues --- 0.05685 0.05937 0.06377 0.06540 0.06863 Eigenvalues --- 0.07603 0.08120 0.08473 0.09314 0.12749 Eigenvalues --- 0.14738 0.15216 0.15723 0.15924 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16017 Eigenvalues --- 0.16024 0.16104 0.16114 0.16413 0.17192 Eigenvalues --- 0.17736 0.19275 0.20220 0.21952 0.22210 Eigenvalues --- 0.22746 0.23028 0.23166 0.23767 0.23960 Eigenvalues --- 0.24137 0.24665 0.24777 0.24912 0.25017 Eigenvalues --- 0.25192 0.25425 0.25881 0.26378 0.27505 Eigenvalues --- 0.27933 0.28911 0.29349 0.30423 0.31675 Eigenvalues --- 0.32411 0.32600 0.33848 0.34255 0.34511 Eigenvalues --- 0.34542 0.34630 0.34728 0.34875 0.35157 Eigenvalues --- 0.35372 0.35492 0.35505 0.35580 0.35651 Eigenvalues --- 0.35703 0.35812 0.36001 0.36059 0.36141 Eigenvalues --- 0.36603 0.40324 0.41279 0.41976 0.42620 Eigenvalues --- 0.43166 0.43465 0.44393 0.45787 0.46022 Eigenvalues --- 0.46728 0.46837 0.47344 0.47659 0.47799 Eigenvalues --- 0.47953 0.49160 0.49735 0.50553 0.51911 Eigenvalues --- 0.52934 0.53709 0.54721 0.56307 0.61443 Eigenvalues --- 0.64491 0.65077 1.28373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.31378103D-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= 1.80701691D-03 Quartic linear search produced a step of -0.10677. Iteration 1 RMS(Cart)= 0.00002545 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 3.29769 0.00000 -0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65831 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 0.00000 -0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 -0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 -0.00000 0.00000 0.00000 2.56126 R15 2.19206 0.00000 -0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.84880 0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 -0.00000 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A2 1.87496 0.00000 0.00000 -0.00000 -0.00000 1.87495 A3 2.09751 -0.00000 -0.00000 0.00000 0.00000 2.09751 A4 1.91104 0.00000 0.00000 -0.00000 0.00000 1.91104 A5 2.26772 -0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 -0.00000 0.00000 -0.00000 1.79218 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92928 0.00000 -0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A14 1.92110 0.00000 -0.00000 0.00000 0.00000 1.92111 A15 1.94509 0.00000 -0.00000 0.00000 0.00000 1.94509 A16 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96069 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 -0.00000 -0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.909214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763100 -1.701496 2.596175 2 9 0 -3.549698 -0.999422 1.766640 3 9 0 -6.991893 -0.956776 -1.398845 4 8 0 -0.814831 0.236348 -1.265753 5 7 0 -2.119019 2.019099 0.700634 6 7 0 1.555725 -1.052755 0.249885 7 7 0 -1.848821 2.725727 -0.421651 8 7 0 -3.658590 3.572137 0.623553 9 7 0 8.632997 0.990603 -1.670391 10 6 0 -1.514117 -0.222425 -0.134661 11 6 0 -0.878741 -1.580942 0.288744 12 6 0 -1.367026 0.817476 1.003918 13 6 0 -2.998757 -0.433023 -0.467688 14 6 0 -0.818929 -2.561895 -0.886674 15 6 0 0.489454 -1.408520 0.897786 16 6 0 -3.943052 -0.805876 0.487410 17 6 0 -3.470911 -0.247677 -1.767040 18 6 0 2.658960 -0.984343 1.074871 19 6 0 -5.286159 -0.988152 0.208277 20 6 0 -4.810081 -0.419954 -2.100252 21 6 0 -3.203589 2.529748 1.300528 22 6 0 2.417506 -1.300505 2.383252 23 6 0 -5.695428 -0.787287 -1.100564 24 6 0 3.953997 -0.573995 0.498483 25 6 0 -2.799146 3.644566 -0.421966 26 6 0 5.152197 -0.726579 1.207362 27 6 0 3.990383 -0.016972 -0.785720 28 6 0 6.357604 -0.323807 0.655602 29 6 0 5.190397 0.387302 -1.349040 30 6 0 6.379628 0.236263 -0.627193 31 6 0 7.625810 0.653162 -1.204253 32 1 0 -1.530273 -1.997729 1.061570 33 1 0 -0.312852 1.081523 1.107296 34 1 0 -1.734969 0.429350 1.952544 35 1 0 -0.160232 -2.178873 -1.666859 36 1 0 -1.815059 -2.714624 -1.308687 37 1 0 -0.436426 -3.527141 -0.546832 38 1 0 -1.012592 1.183180 -1.366194 39 1 0 -2.758074 0.032969 -2.532508 40 1 0 -5.983077 -1.274440 0.985464 41 1 0 -5.163995 -0.273639 -3.113403 42 1 0 -3.612910 2.120623 2.212765 43 1 0 3.102416 -1.307334 3.218118 44 1 0 -2.866807 4.390543 -1.200569 45 1 0 5.152735 -1.174273 2.194882 46 1 0 3.064075 0.097140 -1.336012 47 1 0 7.280633 -0.446735 1.210473 48 1 0 5.210035 0.820248 -2.342705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447612 0.000000 3 F 8.755267 4.676625 0.000000 4 O 4.599956 4.266384 6.292643 0.000000 5 N 5.073708 3.506377 6.083464 2.957327 0.000000 6 N 2.560117 5.326231 8.705705 3.094912 4.810738 7 N 5.960680 4.643096 6.400541 2.824651 1.353460 8 N 7.159175 4.713562 5.975956 4.773252 2.188184 9 N 9.348062 12.813720 15.748117 9.486521 11.058273 10 C 3.851082 2.891757 5.669520 1.406714 2.467398 11 C 2.834503 3.107467 6.372454 2.392298 3.829913 12 C 3.663050 2.940564 6.368702 2.407081 1.449611 13 C 5.014763 2.369929 4.133582 2.419608 2.855138 14 C 3.920885 4.115640 6.398766 2.823807 5.019490 15 C 1.745062 4.151748 7.838950 3.014574 4.311794 16 C 5.234204 1.352263 3.588336 3.734378 3.369427 17 C 6.251246 3.613616 3.610499 2.745966 3.613211 18 C 2.534356 6.247096 9.962881 4.363007 5.655953 19 C 6.542511 2.333221 2.343790 4.864663 4.395082 20 C 7.399941 4.108188 2.353816 4.133902 4.586475 21 C 5.942789 3.576603 5.813235 4.189469 1.340496 22 C 1.715573 6.006528 10.146881 5.111278 5.867796 23 C 7.497615 3.587480 1.341089 4.989523 4.889868 24 C 3.981632 7.621984 11.115704 5.148874 6.606551 25 C 7.097827 5.188444 6.301251 4.033043 2.089245 26 C 4.705682 8.724117 12.422731 6.530617 7.788845 27 C 4.968922 8.020758 11.039454 4.835771 6.609056 28 C 6.079665 9.992271 13.521481 7.446422 8.794565 29 C 6.287190 9.381883 12.256313 6.007702 7.764760 30 C 6.759468 10.288288 13.446797 7.222742 8.784568 31 C 8.190510 11.681147 14.707379 8.451149 10.022777 32 H 2.775306 2.360470 6.080010 3.304450 4.075757 33 H 3.334610 3.904131 7.419231 2.568592 2.075250 34 H 3.345910 2.317152 6.386580 3.352811 2.059629 35 H 4.387925 4.966739 6.945282 2.534300 5.202387 36 H 4.787617 3.925370 5.467885 3.116173 5.151494 37 H 3.827575 4.629684 7.092733 3.850180 5.928580 38 H 5.212946 4.584245 6.350788 0.972465 2.488919 39 H 6.458360 4.491678 4.493329 2.328567 3.847897 40 H 6.948933 2.570449 2.608361 5.836201 5.085221 41 H 8.352754 5.191101 2.597613 4.752802 5.392161 42 H 5.822805 3.152413 5.825087 4.845599 2.128041 43 H 2.452464 6.815586 11.105598 6.150844 6.683283 44 H 8.043906 6.190508 6.756438 4.633810 3.130097 45 H 4.439358 8.714717 12.667050 7.041143 8.081386 46 H 4.898130 7.387211 10.111240 3.882039 5.891207 47 H 6.780327 10.858676 14.518047 8.493223 9.731071 48 H 7.108232 9.845346 12.366719 6.148152 8.025845 6 7 8 9 10 6 N 0.000000 7 N 5.130187 0.000000 8 N 6.979852 2.254800 0.000000 9 N 7.612525 10.697593 12.767521 0.000000 10 C 3.203319 2.980938 4.424066 10.334110 0.000000 11 C 2.491409 4.471366 5.864630 10.046104 1.558378 12 C 3.550888 2.430185 3.603346 10.352891 1.548997 13 C 4.652127 3.361871 4.203272 11.780106 1.536039 14 C 3.034510 5.407021 6.926096 10.127851 2.553807 15 C 1.297412 4.929548 6.487559 8.869533 2.546972 16 C 5.509439 4.205284 4.389357 12.885668 2.574318 17 C 5.475692 3.644499 4.510115 12.167467 2.548400 18 C 1.379279 6.026964 7.802348 6.864837 4.411129 19 C 6.842316 5.099510 4.859802 14.184067 3.864226 20 C 6.815209 4.634876 4.968082 13.523712 3.842648 21 C 6.048905 2.199934 1.323593 12.300410 3.533913 22 C 2.314153 6.502275 7.984869 7.766178 4.791639 23 C 7.380610 5.253434 5.111347 14.449545 4.328440 24 C 2.458194 6.738509 8.669344 5.389343 5.515863 25 C 6.440583 1.321886 1.355359 11.802371 4.085030 26 C 3.736010 7.974106 9.820884 4.831785 6.818720 27 C 2.841282 6.461521 8.565894 4.832361 5.546676 28 C 4.873809 8.820745 10.747257 3.509321 7.911939 29 C 4.223880 7.475217 9.609312 3.509805 6.840833 30 C 5.069603 8.599247 10.651678 2.595180 7.922386 31 C 6.470749 9.730191 11.798261 1.159990 9.243859 32 H 3.327941 4.961094 5.978712 10.940099 2.140778 33 H 2.963423 2.720347 4.198944 9.367605 2.164665 34 H 3.990532 3.305013 3.917096 10.997061 2.197728 35 H 2.808301 5.334508 7.110458 9.347003 2.829898 36 H 4.068555 5.512294 6.830485 11.091501 2.771273 37 H 3.275058 6.411621 7.883647 10.194450 3.500350 38 H 3.769266 1.992710 4.082587 9.652305 1.934923 39 H 5.246844 3.540255 4.826734 11.463717 2.713361 40 H 7.577847 5.922279 5.387350 15.027096 4.725783 41 H 7.554691 5.218439 5.569657 13.929737 4.711384 42 H 6.374796 3.227741 2.152806 12.896437 3.924948 43 H 3.356706 7.350391 8.732251 7.730806 5.807799 44 H 7.161851 2.101100 2.150379 12.001076 4.923963 45 H 4.090998 8.430779 10.130988 5.633760 7.125987 46 H 2.472336 5.646422 7.817271 5.650042 4.743966 47 H 5.836485 9.801800 11.668865 3.492020 8.899850 48 H 4.856300 7.559679 9.748030 3.492519 7.153800 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528224 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900490 3.870882 2.495283 0.000000 16 C 3.167049 3.088359 1.393888 3.838210 4.492071 17 C 3.566958 3.638555 1.394847 3.628176 4.912570 18 C 3.672772 4.411366 5.890094 4.293256 2.217666 19 C 4.447832 4.387817 2.448939 4.861247 5.831796 20 C 4.744537 4.798097 2.438510 4.689347 6.168515 21 C 4.829741 2.528402 3.456379 6.032850 5.413938 22 C 3.915463 4.550944 6.181932 4.770538 2.436321 23 C 5.075484 5.073378 2.792502 5.193768 6.529326 24 C 4.940980 5.523128 7.020979 5.352684 3.585935 25 C 5.612397 3.475133 4.082728 6.531261 6.171735 26 C 6.160034 6.702669 8.326466 6.588454 4.722505 27 C 5.225786 5.709723 7.008732 5.442087 4.126391 28 C 7.353887 7.816250 9.424181 7.674000 5.972473 29 C 6.587166 6.980062 8.277195 6.709959 5.511086 30 C 7.538242 7.937820 9.403589 7.727629 6.302779 31 C 8.918948 9.261431 10.705314 9.041630 7.719888 32 H 1.093373 2.820523 2.635029 2.149406 2.110281 33 H 2.842354 1.091646 3.462443 4.184080 2.624481 34 H 2.746385 1.088997 2.863279 4.224669 3.072188 35 H 2.167524 4.191361 3.541642 1.090540 2.755529 36 H 2.171109 4.245539 2.704464 1.092564 3.447494 37 H 2.163682 4.706010 4.018130 1.092475 2.726303 38 H 3.224455 2.424210 2.713720 3.780613 3.754818 39 H 3.754473 3.880306 2.130389 3.633507 4.938750 40 H 5.160776 5.067976 3.424296 5.641885 6.474514 41 H 5.625571 5.706122 3.422494 5.392034 7.024178 42 H 4.987898 2.864175 3.752749 6.272067 5.568969 43 H 4.950324 5.421569 7.181497 5.813793 3.495962 44 H 6.467542 4.458242 4.880709 7.254566 7.021162 45 H 6.338568 6.920458 8.607296 6.861651 4.845979 46 H 4.582749 5.062491 6.147601 4.727589 3.726331 47 H 8.289234 8.742020 10.415482 8.629880 6.866070 48 H 7.054320 7.379542 8.512970 7.064512 6.144272 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630500 6.796650 0.000000 19 C 1.383863 2.783039 7.992241 0.000000 20 C 2.756206 1.390715 8.135510 2.424625 0.000000 21 C 3.512029 4.146748 6.838804 4.231516 4.779839 22 C 6.655492 7.280578 1.367523 8.010901 8.550743 23 C 2.364916 2.384082 8.635227 1.385970 1.384973 24 C 7.900460 7.769706 1.475713 9.253984 9.142550 25 C 4.684220 4.172535 7.311514 5.295707 4.835373 26 C 9.124044 9.134244 2.510025 10.489322 10.501492 27 C 8.073575 7.529085 2.484007 9.380056 8.907220 28 C 10.313301 10.122978 3.780484 11.671275 11.503094 29 C 9.392343 8.694606 3.763632 10.680606 10.061091 30 C 10.434851 9.928070 4.269692 11.759583 11.305314 31 C 11.782575 11.147441 5.704859 13.092291 12.514223 32 H 2.751668 3.850947 4.310081 3.981713 4.821166 33 H 4.138222 4.472350 3.619464 5.461279 5.724323 34 H 2.923702 4.160188 4.698452 4.202705 5.157789 35 H 4.564616 3.834077 4.109967 5.586509 4.990263 36 H 3.376039 3.006287 5.356498 4.162982 3.855158 37 H 4.557562 4.631619 4.321707 5.525990 5.585391 38 H 3.997472 2.872518 4.912967 5.045495 4.186861 39 H 3.350782 1.082977 6.587288 3.865980 2.145394 40 H 2.151584 3.865424 8.647368 1.082440 3.409943 41 H 3.839249 2.163308 8.901987 3.399854 1.083114 42 H 3.413245 4.633342 7.090273 4.059830 5.146831 43 H 7.572770 8.317650 2.212348 8.917915 9.574974 44 H 5.568693 4.711572 8.037483 6.063701 5.265608 45 H 9.261993 9.535338 2.740330 10.627876 10.875425 46 H 7.296584 6.558256 2.673215 8.560905 7.928038 47 H 11.252685 11.157997 4.654812 12.618312 12.535828 48 H 9.717656 8.765311 4.630805 10.952074 10.099486 21 22 23 24 25 21 C 0.000000 22 C 6.887659 0.000000 23 C 4.793456 8.844211 0.000000 24 C 7.842674 2.537907 9.783345 0.000000 25 C 2.091262 7.715986 5.337627 8.015511 0.000000 26 C 8.968362 3.031608 11.090590 1.400527 9.218757 27 C 7.911476 3.763480 9.721494 1.400277 7.722492 28 C 9.998756 4.411698 12.189114 2.421695 10.037689 29 C 9.059211 4.946475 10.951830 2.422007 8.677675 30 C 10.040630 5.207960 12.127601 2.794164 9.793291 31 C 11.272594 6.619171 13.399291 4.229354 10.873830 32 H 4.832715 4.221128 4.846495 5.693970 5.970461 33 H 3.238990 3.841481 6.110582 4.617076 3.884519 34 H 2.644549 4.518955 5.146543 5.956956 4.136228 35 H 6.343384 4.880539 5.735468 4.918457 6.513529 36 H 6.019921 5.791783 4.337650 6.413280 6.495691 37 H 6.910559 4.657062 5.955714 5.393474 7.551915 38 H 3.704743 5.656201 5.087460 5.588532 3.184614 39 H 4.596146 7.261507 3.369173 7.389669 4.183266 40 H 4.721934 8.516120 2.161382 9.973626 6.026185 41 H 5.584349 9.420553 2.144242 9.811917 5.309301 42 H 1.080325 6.935352 4.875548 8.213270 3.150622 43 H 7.626667 1.079884 9.814455 2.942684 8.520561 44 H 3.135517 8.553115 5.900934 8.605625 1.080409 45 H 9.184105 2.744612 11.344265 2.162192 9.659270 46 H 7.221672 4.025468 8.807187 2.146568 6.913543 47 H 10.898921 5.074873 13.184651 3.404355 11.000252 48 H 9.326555 5.884767 11.093070 3.404981 8.707066 26 27 28 29 30 26 C 0.000000 27 C 2.413655 0.000000 28 C 1.385521 2.788421 0.000000 29 C 2.788796 1.385930 2.426239 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719991 3.720292 2.453951 2.454155 1.435190 32 H 6.803858 6.149269 8.073749 7.527736 8.391017 33 H 5.757257 4.827839 6.831834 6.066406 6.965071 34 H 7.023142 6.362149 8.230372 7.672217 8.516983 35 H 6.212263 4.762124 7.163608 5.942684 7.048656 36 H 7.669777 6.422925 8.738813 7.661591 8.736421 37 H 6.492538 5.654643 7.606972 6.901270 7.786415 38 H 6.948021 5.177555 7.789638 6.253862 7.489172 39 H 8.782707 6.971043 9.663691 8.043901 9.336442 40 H 11.150952 10.207264 12.381637 11.535070 12.558638 41 H 11.193659 9.449160 12.122506 10.524413 11.819326 42 H 9.270626 8.448094 10.383214 9.653449 10.557793 43 H 2.929508 4.299330 4.257941 5.300037 5.282919 44 H 9.812620 8.162068 10.524269 8.998141 10.152998 45 H 1.084263 3.402116 2.131756 3.872895 3.385113 46 H 3.392274 1.083462 3.871828 2.146068 3.393327 47 H 2.146756 3.872367 1.083963 3.408198 2.157617 48 H 3.872854 2.147718 3.408170 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279438 3.311494 0.000000 34 H 9.881276 2.593540 1.778254 0.000000 35 H 8.298004 3.058455 4.283621 4.731036 0.000000 36 H 10.024115 2.492621 4.743873 4.530631 1.775885 37 H 9.105316 2.474380 4.898080 4.856636 1.774421 38 H 8.656161 4.034874 2.572571 3.479096 3.481424 39 H 10.486846 4.306811 4.508520 4.617310 3.519996 40 H 13.918057 4.511808 6.141405 4.678095 6.462070 41 H 12.964680 5.797139 6.571480 6.157616 5.546174 42 H 11.838001 4.756412 3.632103 2.540627 6.742265 43 H 6.622839 5.156467 4.671859 5.293207 5.938641 44 H 11.138359 6.907504 4.774782 5.187892 7.120407 45 H 4.583638 6.828255 6.011996 7.076072 6.644538 46 H 4.597384 5.589714 4.282803 5.827159 3.960536 47 H 2.675784 8.947615 7.746434 9.088414 8.163689 48 H 2.675810 8.059890 6.517136 8.175270 6.187993 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979966 4.815646 0.000000 39 H 3.152186 4.691198 2.393738 0.000000 40 H 4.970879 6.179639 6.022949 4.948342 0.000000 41 H 4.520042 6.286690 4.733836 2.493973 4.298047 42 H 6.246000 7.042916 4.522102 5.254204 4.318613 43 H 6.830373 5.623681 6.644687 8.319342 9.355855 44 H 7.183402 8.308059 3.708467 4.557888 6.825095 45 H 7.949706 6.655201 7.500007 9.294436 11.201743 46 H 5.631404 5.100169 4.218959 5.944169 9.440416 47 H 9.706755 8.492939 8.835917 10.724536 13.291416 48 H 7.931989 7.348978 6.309230 8.009157 11.863819 41 42 43 44 45 41 H 0.000000 42 H 6.042055 0.000000 43 H 10.463758 7.606394 0.000000 44 H 5.539910 4.166540 9.360675 0.000000 45 H 11.637179 9.364464 2.295326 10.334859 0.000000 46 H 8.426015 7.827544 4.765933 7.323048 4.294904 47 H 13.175532 11.236779 4.714739 11.497084 2.454857 48 H 10.459975 10.014372 6.315966 8.904318 4.956924 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478197 4.303220 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833756 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9421268572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9000095589 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.000000 0.000003 -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 3.55D-15 for 458. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1381 814. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 458. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3121 594. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000834 -0.000004100 -0.000002449 2 9 0.000000579 -0.000002285 -0.000000044 3 9 -0.000000493 0.000002043 0.000000390 4 8 -0.000000894 0.000002267 0.000000669 5 7 -0.000000534 -0.000000555 0.000002971 6 7 -0.000000442 -0.000001321 -0.000001379 7 7 0.000000480 0.000000946 0.000004634 8 7 0.000000815 -0.000000507 0.000006179 9 7 -0.000000709 0.000001746 -0.000000334 10 6 -0.000000095 0.000000064 0.000000242 11 6 -0.000000024 -0.000000251 -0.000001974 12 6 0.000000304 -0.000001705 0.000001143 13 6 0.000000186 0.000000791 0.000000788 14 6 -0.000000258 0.000001214 -0.000002735 15 6 0.000000278 -0.000000407 -0.000002104 16 6 0.000000663 -0.000000283 -0.000000644 17 6 -0.000000350 0.000002528 0.000000534 18 6 0.000000888 -0.000001195 -0.000001320 19 6 -0.000000679 -0.000000188 -0.000000521 20 6 -0.000000414 0.000002783 0.000000600 21 6 0.000000146 -0.000001755 0.000004209 22 6 0.000000325 -0.000002903 -0.000002311 23 6 -0.000000001 0.000001364 0.000000946 24 6 0.000000088 -0.000001110 -0.000001695 25 6 -0.000000125 -0.000000349 0.000004694 26 6 -0.000000133 -0.000001652 -0.000002321 27 6 -0.000000185 0.000000750 -0.000000240 28 6 0.000000030 -0.000000907 -0.000002303 29 6 -0.000000077 0.000001576 -0.000000542 30 6 -0.000000289 0.000000447 -0.000000621 31 6 0.000000501 0.000001685 -0.000001244 32 1 0.000000072 -0.000001624 -0.000001927 33 1 0.000000347 -0.000001514 0.000001449 34 1 0.000000365 -0.000002360 0.000001086 35 1 -0.000000499 0.000002149 -0.000002655 36 1 -0.000000425 0.000001590 -0.000003154 37 1 -0.000000097 0.000000598 -0.000004522 38 1 -0.000000200 0.000001714 0.000001745 39 1 -0.000000571 0.000003476 0.000000744 40 1 0.000000332 -0.000001123 -0.000000178 41 1 -0.000000599 0.000004208 0.000000997 42 1 0.000000526 -0.000002930 0.000003793 43 1 0.000000711 -0.000004301 -0.000002275 44 1 -0.000000227 0.000001717 0.000006623 45 1 0.000000453 -0.000003073 -0.000002368 46 1 -0.000000413 0.000001645 -0.000000540 47 1 0.000000253 -0.000001775 -0.000002105 48 1 -0.000000445 0.000002872 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006623 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000885 RMS 0.000000181 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= 7.73D-12 DEPred=-5.91D-11 R=-1.31D-01 Trust test=-1.31D-01 RLast= 1.02D-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 --- 0.00183 0.00318 0.00354 0.00545 0.00593 Eigenvalues --- 0.00763 0.00919 0.01178 0.01365 0.01491 Eigenvalues --- 0.01658 0.01825 0.01902 0.02083 0.02100 Eigenvalues --- 0.02152 0.02159 0.02169 0.02190 0.02199 Eigenvalues --- 0.02207 0.02215 0.02217 0.02222 0.02247 Eigenvalues --- 0.02254 0.02276 0.02287 0.02311 0.02445 Eigenvalues --- 0.02467 0.02509 0.02720 0.03137 0.03873 Eigenvalues --- 0.04925 0.05059 0.05308 0.05550 0.05611 Eigenvalues --- 0.05695 0.05959 0.06439 0.06521 0.06864 Eigenvalues --- 0.07631 0.08286 0.08425 0.09311 0.12717 Eigenvalues --- 0.14692 0.15214 0.15604 0.15926 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16020 Eigenvalues --- 0.16025 0.16099 0.16146 0.16415 0.17221 Eigenvalues --- 0.17563 0.19247 0.19929 0.21939 0.22249 Eigenvalues --- 0.22707 0.22939 0.23277 0.23892 0.23993 Eigenvalues --- 0.24152 0.24690 0.24706 0.24940 0.25017 Eigenvalues --- 0.25186 0.25504 0.25857 0.26482 0.27409 Eigenvalues --- 0.27927 0.28825 0.29381 0.30511 0.31692 Eigenvalues --- 0.32389 0.32799 0.34028 0.34512 0.34539 Eigenvalues --- 0.34578 0.34657 0.34701 0.34945 0.35111 Eigenvalues --- 0.35437 0.35494 0.35503 0.35601 0.35682 Eigenvalues --- 0.35698 0.35802 0.36025 0.36081 0.36239 Eigenvalues --- 0.36669 0.40497 0.41602 0.41979 0.42691 Eigenvalues --- 0.43046 0.43437 0.44367 0.45635 0.46396 Eigenvalues --- 0.46641 0.46825 0.47364 0.47668 0.47872 Eigenvalues --- 0.47918 0.49111 0.49754 0.50201 0.51931 Eigenvalues --- 0.53021 0.53605 0.54644 0.56334 0.61676 Eigenvalues --- 0.64864 0.64960 1.28817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.76351931D-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= 1.82523862D-03 Quartic linear search produced a step of -0.60069. Iteration 1 RMS(Cart)= 0.00004811 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 3.29769 0.00000 -0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 -0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 -0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63406 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 0.00000 -0.00000 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 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 2.64661 -0.00000 -0.00000 0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87495 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 -0.00000 0.00000 0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 0.00000 0.00000 -0.00000 0.00000 1.79123 A9 1.87558 0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90168 -0.00000 0.00000 -0.00000 0.00000 1.90168 A11 1.92928 -0.00000 -0.00000 0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 0.00000 1.92497 A13 1.91077 -0.00000 0.00000 -0.00000 0.00000 1.91077 A14 1.92111 0.00000 -0.00000 0.00000 -0.00000 1.92110 A15 1.94509 0.00000 -0.00000 0.00000 0.00000 1.94509 A16 1.96069 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 -0.00000 0.00000 -0.00000 0.00000 1.85604 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 -0.00000 -0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 -0.00000 0.00000 -0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 -0.00000 -0.00000 0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 0.00000 1.90042 A25 1.94867 0.00000 -0.00000 0.00000 0.00000 1.94867 A26 1.90709 0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 0.00000 -0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 -0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 -0.00000 0.00000 -0.00000 1.92576 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 0.00000 1.91847 A33 1.90018 -0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 -0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 -0.00000 -0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 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0.00000 0.00000 1.92096 A58 2.11087 0.00000 0.00000 -0.00000 -0.00000 2.11087 A59 2.25126 0.00000 -0.00000 0.00000 0.00000 2.25126 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08399 -0.00000 -0.00000 0.00000 -0.00000 2.08398 A62 2.13095 -0.00000 0.00000 -0.00000 -0.00000 2.13095 A63 2.12093 0.00000 -0.00000 0.00000 0.00000 2.12093 A64 2.08475 0.00000 0.00000 -0.00000 0.00000 2.08475 A65 2.07751 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00264 -0.00000 -0.00000 0.00000 -0.00000 2.00264 A67 2.12366 0.00000 0.00000 0.00000 0.00000 2.12366 A68 2.15687 -0.00000 -0.00000 -0.00000 -0.00000 2.15687 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A71 2.07408 -0.00000 -0.00000 -0.00000 -0.00000 2.07407 A72 2.10749 0.00000 -0.00000 0.00000 0.00000 2.10749 A73 2.07771 -0.00000 0.00000 -0.00000 0.00000 2.07771 A74 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A75 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A76 2.09904 -0.00000 -0.00000 -0.00000 -0.00000 2.09904 A77 2.09560 -0.00000 -0.00000 0.00000 0.00000 2.09560 A78 2.08828 0.00000 0.00000 -0.00000 0.00000 2.08828 A79 2.09988 0.00000 -0.00000 0.00000 -0.00000 2.09988 A80 2.09502 -0.00000 -0.00000 -0.00000 -0.00000 2.09502 A81 2.09729 -0.00000 -0.00000 -0.00000 -0.00000 2.09729 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14100 0.00000 -0.00000 0.00000 0.00000 3.14100 D1 0.00687 0.00000 0.00001 0.00000 0.00001 0.00688 D2 3.13898 0.00000 0.00000 -0.00000 0.00000 3.13898 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 -2.84307 -0.00000 0.00001 0.00001 0.00001 -2.84306 D6 -0.75733 0.00000 0.00001 0.00001 0.00002 -0.75732 D7 1.35589 -0.00000 0.00001 0.00001 0.00001 1.35590 D8 3.03743 -0.00000 0.00000 0.00001 0.00001 3.03744 D9 0.00985 -0.00000 -0.00001 0.00000 -0.00001 0.00984 D10 -1.02798 0.00000 -0.00000 -0.00000 -0.00000 -1.02799 D11 1.05835 -0.00000 -0.00000 -0.00000 -0.00000 1.05834 D12 3.12150 -0.00000 -0.00000 -0.00000 -0.00000 3.12150 D13 1.97330 0.00000 0.00001 0.00000 0.00001 1.97331 D14 -2.22356 -0.00000 0.00001 0.00000 0.00001 -2.22355 D15 -0.16041 0.00000 0.00001 0.00000 0.00001 -0.16039 D16 -0.01601 -0.00000 0.00000 0.00000 0.00000 -0.01601 D17 3.13210 0.00000 0.00000 -0.00000 0.00000 3.13210 D18 -3.02900 -0.00000 -0.00001 -0.00000 -0.00001 -3.02901 D19 0.11911 0.00000 -0.00001 -0.00001 -0.00001 0.11909 D20 -0.00636 -0.00000 -0.00001 -0.00000 -0.00001 -0.00637 D21 -3.13802 -0.00000 -0.00000 0.00000 -0.00000 -3.13802 D22 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00077 0.00000 0.00001 -0.00000 0.00001 -0.00076 D25 3.13551 -0.00000 0.00000 0.00000 0.00000 3.13551 D26 0.01437 0.00000 0.00000 -0.00000 0.00000 0.01437 D27 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13407 D28 -0.00842 -0.00000 -0.00001 0.00000 -0.00001 -0.00842 D29 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D30 -0.92101 0.00000 0.00000 -0.00000 0.00000 -0.92101 D31 1.25064 0.00000 0.00000 -0.00000 0.00000 1.25064 D32 -2.98689 0.00000 0.00000 -0.00000 0.00000 -2.98689 D33 -2.99181 0.00000 0.00000 -0.00000 -0.00000 -2.99181 D34 -0.82017 0.00000 0.00000 -0.00000 -0.00000 -0.82017 D35 1.22549 -0.00000 0.00000 -0.00000 -0.00000 1.22549 D36 1.17502 0.00000 0.00000 -0.00000 0.00000 1.17502 D37 -2.93653 0.00000 0.00000 -0.00000 0.00000 -2.93652 D38 -0.89087 -0.00000 0.00000 -0.00000 0.00000 -0.89086 D39 1.23023 -0.00000 -0.00001 -0.00000 -0.00001 1.23022 D40 -0.85392 -0.00000 -0.00001 -0.00000 -0.00001 -0.85393 D41 -2.96111 -0.00000 -0.00001 -0.00000 -0.00001 -2.96112 D42 -2.99817 0.00000 -0.00000 -0.00000 -0.00001 -2.99818 D43 1.20087 0.00000 -0.00001 -0.00000 -0.00001 1.20086 D44 -0.90632 0.00000 -0.00001 -0.00000 -0.00001 -0.90633 D45 -0.88798 0.00000 -0.00000 -0.00000 -0.00001 -0.88799 D46 -2.97213 0.00000 -0.00000 -0.00000 -0.00001 -2.97213 D47 1.20387 0.00000 -0.00001 -0.00000 -0.00001 1.20386 D48 -3.07139 0.00000 -0.00000 -0.00001 -0.00001 -3.07140 D49 0.06378 0.00000 -0.00001 -0.00000 -0.00001 0.06377 D50 1.14894 -0.00000 -0.00000 -0.00001 -0.00001 1.14893 D51 -1.99907 -0.00000 -0.00001 -0.00000 -0.00001 -1.99909 D52 -0.96975 -0.00000 -0.00001 -0.00001 -0.00001 -0.96976 D53 2.16542 -0.00000 -0.00001 -0.00000 -0.00001 2.16541 D54 1.11857 0.00000 -0.00000 -0.00001 -0.00002 1.11855 D55 -0.98380 0.00000 -0.00000 -0.00001 -0.00002 -0.98382 D56 -3.07150 -0.00000 -0.00000 -0.00001 -0.00002 -3.07152 D57 -1.07247 -0.00000 -0.00000 -0.00001 -0.00002 -1.07249 D58 3.10834 -0.00000 -0.00000 -0.00002 -0.00002 3.10832 D59 1.02064 -0.00000 -0.00000 -0.00002 -0.00002 1.02062 D60 -3.12411 0.00000 -0.00000 -0.00001 -0.00002 -3.12413 D61 1.05670 0.00000 -0.00000 -0.00001 -0.00002 1.05669 D62 -1.03100 -0.00000 -0.00000 -0.00001 -0.00002 -1.03102 D63 1.93002 -0.00000 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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 3.13449 D84 -0.00675 0.00000 -0.00000 0.00000 -0.00000 -0.00675 D85 0.00302 0.00000 0.00001 -0.00000 0.00000 0.00302 D86 -3.12333 -0.00000 0.00000 -0.00001 -0.00001 -3.12334 D87 3.13044 0.00000 0.00000 0.00000 0.00001 3.13045 D88 0.00409 -0.00000 -0.00000 0.00000 0.00000 0.00409 D89 -2.92631 -0.00000 -0.00002 -0.00005 -0.00007 -2.92638 D90 0.21691 -0.00000 -0.00002 -0.00005 -0.00007 0.21684 D91 0.22997 -0.00000 -0.00002 -0.00006 -0.00008 0.22989 D92 -2.91000 -0.00000 -0.00002 -0.00006 -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 -0.00121 0.00000 0.00000 -0.00000 0.00000 -0.00121 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13966 D98 -0.00228 0.00000 -0.00000 0.00000 0.00000 -0.00228 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13064 0.00000 0.00000 -0.00000 -0.00000 -3.13064 D102 0.02405 -0.00000 -0.00000 -0.00001 -0.00001 0.02405 D103 0.00933 -0.00000 -0.00000 -0.00000 -0.00000 0.00933 D104 -3.11916 -0.00000 -0.00000 -0.00001 -0.00001 -3.11917 D105 3.13281 -0.00000 -0.00000 0.00000 0.00000 3.13281 D106 -0.00623 -0.00000 -0.00000 0.00000 0.00000 -0.00623 D107 -0.00720 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 0.00000 0.00000 0.00000 0.00000 3.13695 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 3.12347 0.00000 0.00000 0.00000 0.00001 3.12348 D112 -0.01142 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 3.14001 -0.00000 -0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 -0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 -0.00000 0.00000 -0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 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 0.000048 0.000004 NO Predicted change in Energy=-3.371461D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763097 -1.701495 2.596167 2 9 0 -3.549694 -0.999467 1.766628 3 9 0 -6.991893 -0.956786 -1.398853 4 8 0 -0.814840 0.236371 -1.265748 5 7 0 -2.119034 2.019097 0.700650 6 7 0 1.555729 -1.052753 0.249879 7 7 0 -1.848827 2.725737 -0.421626 8 7 0 -3.658592 3.572147 0.623583 9 7 0 8.633010 0.990565 -1.670403 10 6 0 -1.514122 -0.222418 -0.134660 11 6 0 -0.878738 -1.580936 0.288733 12 6 0 -1.367040 0.817473 1.003928 13 6 0 -2.998760 -0.433021 -0.467689 14 6 0 -0.818921 -2.561878 -0.886694 15 6 0 0.489456 -1.408513 0.897778 16 6 0 -3.943051 -0.805899 0.487402 17 6 0 -3.470917 -0.247649 -1.767036 18 6 0 2.658963 -0.984339 1.074869 19 6 0 -5.286158 -0.988181 0.208267 20 6 0 -4.810086 -0.419932 -2.100251 21 6 0 -3.203601 2.529747 1.300549 22 6 0 2.417503 -1.300501 2.383249 23 6 0 -5.695429 -0.787293 -1.100569 24 6 0 3.954001 -0.573998 0.498481 25 6 0 -2.799148 3.644579 -0.421934 26 6 0 5.152191 -0.726504 1.207395 27 6 0 3.990401 -0.017059 -0.785757 28 6 0 6.357599 -0.323740 0.655632 29 6 0 5.190418 0.387206 -1.349080 30 6 0 6.379638 0.236243 -0.627200 31 6 0 7.625821 0.653133 -1.204263 32 1 0 -1.530268 -1.997734 1.061554 33 1 0 -0.312867 1.081522 1.107316 34 1 0 -1.734989 0.429339 1.952548 35 1 0 -0.160240 -2.178835 -1.666884 36 1 0 -1.815052 -2.714622 -1.308699 37 1 0 -0.436394 -3.527119 -0.546865 38 1 0 -1.012597 1.183206 -1.366174 39 1 0 -2.758084 0.033019 -2.532499 40 1 0 -5.983071 -1.274490 0.985451 41 1 0 -5.164003 -0.273598 -3.113397 42 1 0 -3.612927 2.120615 2.212780 43 1 0 3.102410 -1.307334 3.218118 44 1 0 -2.866804 4.390565 -1.200530 45 1 0 5.152720 -1.174126 2.194947 46 1 0 3.064103 0.096996 -1.336077 47 1 0 7.280620 -0.446608 1.210532 48 1 0 5.210066 0.820086 -2.342774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447600 0.000000 3 F 8.755264 4.676625 0.000000 4 O 4.599957 4.266384 6.292641 0.000000 5 N 5.073704 3.506398 6.083464 2.957322 0.000000 6 N 2.560116 5.326229 8.705709 3.094926 4.810752 7 N 5.960671 4.643118 6.400553 2.824643 1.353460 8 N 7.159171 4.713604 5.975983 4.773248 2.188183 9 N 9.348066 12.813731 15.748128 9.486539 11.058311 10 C 3.851079 2.891756 5.669520 1.406714 2.467397 11 C 2.834504 3.107457 6.372454 2.392300 3.829914 12 C 3.663047 2.940571 6.368698 2.407080 1.449611 13 C 5.014759 2.369929 4.133583 2.419606 2.855138 14 C 3.920887 4.115625 6.398767 2.823809 5.019490 15 C 1.745063 4.151741 7.838951 3.014577 4.311796 16 C 5.234197 1.352264 3.588337 3.734377 3.369438 17 C 6.251247 3.613616 3.610499 2.745963 3.613198 18 C 2.534357 6.247094 9.962885 4.363018 5.655963 19 C 6.542505 2.333221 2.343790 4.864662 4.395092 20 C 7.399940 4.108187 2.353817 4.133899 4.586465 21 C 5.942788 3.576641 5.813247 4.189466 1.340495 22 C 1.715573 6.006521 10.146880 5.111282 5.867797 23 C 7.497612 3.587480 1.341089 4.989521 4.889868 24 C 3.981633 7.621986 11.115710 5.148888 6.606570 25 C 7.097819 5.188477 6.301273 4.033036 2.089245 26 C 4.705682 8.724108 12.422735 6.530622 7.788827 27 C 4.968926 8.020776 11.039464 4.835800 6.609125 28 C 6.079666 9.992266 13.521487 7.446430 8.794557 29 C 6.287194 9.381901 12.256325 6.007730 7.764828 30 C 6.759471 10.288296 13.446807 7.222760 8.784599 31 C 8.190514 11.681157 14.707389 8.451168 10.022812 32 H 2.775305 2.360456 6.080011 3.304452 4.075761 33 H 3.334600 3.904133 7.419229 2.568597 2.075250 34 H 3.345913 2.317155 6.386570 3.352811 2.059629 35 H 4.387938 4.966721 6.945267 2.534292 5.202377 36 H 4.787615 3.925351 5.467889 3.116189 5.151503 37 H 3.827575 4.629678 7.092748 3.850178 5.928581 38 H 5.212939 4.584252 6.350796 0.972465 2.488910 39 H 6.458365 4.491678 4.493329 2.328564 3.847875 40 H 6.948923 2.570448 2.608363 5.836199 5.085235 41 H 8.352756 5.191101 2.597613 4.752798 5.392146 42 H 5.822809 3.152453 5.825092 4.845598 2.128041 43 H 2.452462 6.815577 11.105596 6.150848 6.683283 44 H 8.043898 6.190542 6.756468 4.633804 3.130097 45 H 4.439356 8.714699 12.667055 7.041143 8.081337 46 H 4.898136 7.387240 10.111254 3.882083 5.891319 47 H 6.780326 10.858665 14.518051 8.493226 9.731042 48 H 7.108237 9.845372 12.366732 6.148186 8.025943 6 7 8 9 10 6 N 0.000000 7 N 5.130195 0.000000 8 N 6.979864 2.254800 0.000000 9 N 7.612525 10.697625 12.767554 0.000000 10 C 3.203329 2.980938 4.424072 10.334125 0.000000 11 C 2.491409 4.471365 5.864638 10.046103 1.558379 12 C 3.550903 2.430184 3.603346 10.352923 1.548996 13 C 4.652134 3.361877 4.203287 11.780119 1.536038 14 C 3.034505 5.407019 6.926105 10.127835 2.553807 15 C 1.297412 4.929545 6.487562 8.869533 2.546973 16 C 5.509441 4.205301 4.389391 12.885679 2.574317 17 C 5.475702 3.644493 4.510114 12.167481 2.548399 18 C 1.379280 6.026966 7.802354 6.864839 4.411136 19 C 6.842318 5.099529 4.859841 14.184078 3.864226 20 C 6.815217 4.634875 4.968088 13.523724 3.842647 21 C 6.048920 2.199934 1.323593 12.300447 3.533918 22 C 2.314152 6.502267 7.984864 7.766184 4.791639 23 C 7.380615 5.253446 5.111372 14.449556 4.328440 24 C 2.458194 6.738520 8.669357 5.389345 5.515872 25 C 6.440591 1.321886 1.355359 11.802403 4.085032 26 C 3.736016 7.974078 9.820852 4.831785 6.818720 27 C 2.841273 6.461587 8.565964 4.832362 5.546700 28 C 4.873813 8.820727 10.747235 3.509321 7.911942 29 C 4.223874 7.475284 9.609383 3.509805 6.840856 30 C 5.069603 8.599271 10.651703 2.595181 7.922400 31 C 6.470749 9.730219 11.798290 1.159990 9.243874 32 H 3.327940 4.961097 5.978726 10.940098 2.140779 33 H 2.963440 2.720345 4.198939 9.367643 2.164665 34 H 3.990552 3.305011 3.917096 10.997098 2.197727 35 H 2.808308 5.334493 7.110451 9.346997 2.829890 36 H 4.068555 5.512308 6.830507 11.091494 2.771283 37 H 3.275033 6.411619 7.883660 10.194405 3.500351 38 H 3.769275 1.992700 4.082581 9.652326 1.934925 39 H 5.246858 3.540235 4.826717 11.463732 2.713361 40 H 7.577846 5.922302 5.387397 15.027105 4.725781 41 H 7.554701 5.218432 5.569653 13.929749 4.711382 42 H 6.374813 3.227741 2.152807 12.896476 3.924953 43 H 3.356706 7.350383 8.732245 7.730816 5.807799 44 H 7.161857 2.101101 2.150378 12.001104 4.923966 45 H 4.091010 8.430720 10.130919 5.633759 7.125981 46 H 2.472321 5.646537 7.817389 5.650042 4.744004 47 H 5.836492 9.801760 11.668816 3.492021 8.899848 48 H 4.856290 7.559780 9.748139 3.492520 7.153830 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900493 3.870883 2.495283 0.000000 16 C 3.167043 3.088360 1.393887 3.838201 4.492067 17 C 3.566964 3.638548 1.394847 3.628187 4.912575 18 C 3.672774 4.411378 5.890099 4.293254 2.217667 19 C 4.447828 4.387818 2.448940 4.861241 5.831793 20 C 4.744541 4.798089 2.438510 4.689355 6.168518 21 C 4.829748 2.528403 3.456388 6.032857 5.413944 22 C 3.915463 4.550946 6.181932 4.770539 2.436321 23 C 5.075484 5.073375 2.792502 5.193768 6.529326 24 C 4.940981 5.523147 7.020986 5.352678 3.585935 25 C 5.612399 3.475133 4.082739 6.531264 6.171734 26 C 6.160041 6.702659 8.326467 6.588474 4.722510 27 C 5.225779 5.709781 7.008750 5.442047 4.126385 28 C 7.353893 7.816248 9.424185 7.674013 5.972477 29 C 6.587159 6.980117 8.277213 6.709921 5.511082 30 C 7.538242 7.937848 9.403601 7.727617 6.302779 31 C 8.918948 9.261462 10.705326 9.041616 7.719888 32 H 1.093373 2.820524 2.635030 2.149405 2.110281 33 H 2.842352 1.091646 3.462441 4.184080 2.624481 34 H 2.746389 1.088997 2.863272 4.224672 3.072197 35 H 2.167524 4.191356 3.541629 1.090540 2.755537 36 H 2.171109 4.245545 2.704472 1.092564 3.447494 37 H 2.163682 4.706011 4.018138 1.092475 2.726294 38 H 3.224455 2.424206 2.713726 3.780616 3.754816 39 H 3.754483 3.880295 2.130390 3.633527 4.938758 40 H 5.160769 5.067977 3.424295 5.641874 6.474508 41 H 5.625577 5.706113 3.422494 5.392047 7.024183 42 H 4.987907 2.864177 3.752755 6.272076 5.568978 43 H 4.950323 5.421570 7.181495 5.813794 3.495962 44 H 6.467545 4.458242 4.880723 7.254570 7.021160 45 H 6.338584 6.920424 8.607293 6.861696 4.845990 46 H 4.582734 5.062582 6.147627 4.727518 3.726321 47 H 8.289242 8.742002 10.415482 8.629906 6.866075 48 H 7.054308 7.379617 8.512993 7.064455 6.144265 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630501 6.796659 0.000000 19 C 1.383864 2.783039 7.992243 0.000000 20 C 2.756205 1.390714 8.135517 2.424625 0.000000 21 C 3.512055 4.146742 6.838815 4.231541 4.779836 22 C 6.655488 7.280581 1.367523 8.010898 8.550744 23 C 2.364916 2.384082 8.635231 1.385969 1.384973 24 C 7.900464 7.769716 1.475712 9.253989 9.142558 25 C 4.684246 4.172531 7.311517 5.295738 4.835377 26 C 9.124041 9.134251 2.510026 10.489321 10.501499 27 C 8.073591 7.529101 2.484007 9.380070 8.907232 28 C 10.313301 10.122987 3.780484 11.671277 11.503102 29 C 9.392360 8.694622 3.763632 10.680620 10.061104 30 C 10.434860 9.928082 4.269693 11.759592 11.305325 31 C 11.782585 11.147454 5.704861 13.092301 12.514234 32 H 2.751662 3.850953 4.310081 3.981709 4.821170 33 H 4.138222 4.472346 3.619476 5.461280 5.724318 34 H 2.923697 4.160177 4.698470 4.202699 5.157777 35 H 4.564599 3.834071 4.109980 5.586491 4.990253 36 H 3.376031 3.006313 5.356499 4.162975 3.855177 37 H 4.557564 4.631638 4.321688 5.525997 5.585410 38 H 3.997480 2.872521 4.912972 5.045504 4.186866 39 H 3.350781 1.082977 6.587300 3.865980 2.145394 40 H 2.151584 3.865424 8.647366 1.082440 3.409944 41 H 3.839248 2.163307 8.901995 3.399854 1.083114 42 H 3.413268 4.633334 7.090287 4.059851 5.146824 43 H 7.572765 8.317652 2.212349 8.917911 9.574974 44 H 5.568722 4.711573 8.037483 6.063736 5.265617 45 H 9.261984 9.535345 2.740332 10.627871 10.875433 46 H 7.296609 6.558277 2.673216 8.560926 7.928053 47 H 11.252679 11.158004 4.654812 12.618309 12.535835 48 H 9.717678 8.765329 4.630806 10.952093 10.099500 21 22 23 24 25 21 C 0.000000 22 C 6.887659 0.000000 23 C 4.793467 8.844210 0.000000 24 C 7.842692 2.537909 9.783351 0.000000 25 C 2.091263 7.715978 5.337648 8.015521 0.000000 26 C 8.968339 3.031604 11.090593 1.400527 9.218724 27 C 7.911546 3.763487 9.721506 1.400276 7.722561 28 C 9.998743 4.411698 12.189119 2.421696 10.037666 29 C 9.059281 4.946483 10.951843 2.422008 8.677744 30 C 10.040659 5.207965 12.127611 2.794166 9.793314 31 C 11.272628 6.619177 13.399302 4.229356 10.873857 32 H 4.832727 4.221127 4.846495 5.693969 5.970469 33 H 3.238987 3.841479 6.110580 4.617098 3.884516 34 H 2.644549 4.518965 5.146533 5.956979 4.136227 35 H 6.343378 4.880554 5.735453 4.918464 6.513516 36 H 6.019938 5.791782 4.337654 6.413279 6.495709 37 H 6.910571 4.657052 5.955727 5.393444 7.551918 38 H 3.704737 5.656196 5.087468 5.588542 3.184605 39 H 4.596128 7.261513 3.369174 7.389682 4.183245 40 H 4.721966 8.516113 2.161383 9.973627 6.026221 41 H 5.584338 9.420557 2.144243 9.811926 5.309296 42 H 1.080325 6.935357 4.875554 8.213291 3.150622 43 H 7.626666 1.079884 9.814452 2.942688 8.520552 44 H 3.135518 8.553105 5.900960 8.605632 1.080409 45 H 9.184047 2.744602 11.344268 2.162193 9.659203 46 H 7.221785 4.025478 8.807203 2.146568 6.913662 47 H 10.898884 5.074869 13.184654 3.404355 11.000203 48 H 9.326657 5.884776 11.093086 3.404982 8.707175 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803863 6.149262 8.073752 7.527729 8.391016 33 H 5.757242 4.827911 6.831830 6.066474 6.965104 34 H 7.023139 6.362207 8.230377 7.672274 8.517016 35 H 6.212300 4.762088 7.163636 5.942651 7.048656 36 H 7.669799 6.422897 8.738829 7.661564 8.736417 37 H 6.492546 5.654565 7.606969 6.901195 7.786375 38 H 6.948011 5.177597 7.789633 6.253903 7.489189 39 H 8.782719 6.971060 9.663703 8.043918 9.336457 40 H 11.150947 10.207275 12.381634 11.535083 12.558644 41 H 11.193669 9.449171 12.122517 10.524424 11.819338 42 H 9.270608 8.448164 10.383206 9.653519 10.557826 43 H 2.929501 4.299344 4.257939 5.300051 5.282928 44 H 9.812583 8.162135 10.524240 8.998210 10.153018 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797703 0.000000 33 H 8.279474 3.311491 0.000000 34 H 9.881311 2.593543 1.778254 0.000000 35 H 8.298000 3.058455 4.283621 4.731035 0.000000 36 H 10.024109 2.492615 4.743879 4.530633 1.775885 37 H 9.105273 2.474387 4.898075 4.856642 1.774421 38 H 8.656180 4.034876 2.572569 3.479092 3.481416 39 H 10.486861 4.306822 4.508514 4.617298 3.519998 40 H 13.918065 4.511800 6.141405 4.678089 6.462050 41 H 12.964691 5.797146 6.571475 6.157602 5.546168 42 H 11.838038 4.756426 3.632101 2.540627 6.742263 43 H 6.622850 5.156464 4.671856 5.293215 5.938656 44 H 11.138384 6.907512 4.774779 5.187892 7.120393 45 H 4.583638 6.828268 6.011949 7.076044 6.644601 46 H 4.597384 5.589702 4.282918 5.827245 3.960457 47 H 2.675786 8.947621 7.746411 9.088403 8.163732 48 H 2.675810 8.059879 6.517228 8.175345 6.187935 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979987 4.815645 0.000000 39 H 3.152226 4.691223 2.393736 0.000000 40 H 4.970864 6.179641 6.022958 4.948342 0.000000 41 H 4.520067 6.286714 4.733840 2.493972 4.298048 42 H 6.246014 7.042933 4.522097 5.254188 4.318641 43 H 6.830371 5.623671 6.644682 8.319348 9.355846 44 H 7.183424 8.308062 3.708460 4.557869 6.825137 45 H 7.949749 6.655247 7.499982 9.294449 11.201733 46 H 5.631349 5.100052 4.219033 5.944189 9.440436 47 H 9.706784 8.492955 8.835901 10.724547 13.291409 48 H 7.931945 7.348876 6.309289 8.009175 11.863838 41 42 43 44 45 41 H 0.000000 42 H 6.042041 0.000000 43 H 10.463760 7.606397 0.000000 44 H 5.539910 4.166540 9.360663 0.000000 45 H 11.637192 9.364411 2.295298 10.334787 0.000000 46 H 8.426027 7.827652 4.765952 7.323166 4.294904 47 H 13.175542 11.236747 4.714731 11.497029 2.454855 48 H 10.459985 10.014471 6.315984 8.904429 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833752 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9406928158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8985756016 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 -0.000005 -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 5.00D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2225 2124. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3419 3116. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 4 cycles NFock= 4 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 0.000000575 -0.000003476 -0.000002414 2 9 0.000000461 -0.000002284 -0.000000298 3 9 -0.000000290 0.000001991 0.000000499 4 8 -0.000000232 0.000001764 0.000000805 5 7 0.000000464 -0.000000655 0.000003408 6 7 0.000000036 -0.000000481 -0.000001516 7 7 -0.000000114 0.000000643 0.000004219 8 7 0.000000409 -0.000000850 0.000005750 9 7 -0.000000488 0.000001881 -0.000000494 10 6 -0.000000104 0.000000025 0.000000078 11 6 0.000000016 -0.000000396 -0.000001821 12 6 0.000000130 -0.000001499 0.000001507 13 6 -0.000000006 0.000000936 0.000000025 14 6 -0.000000292 0.000001155 -0.000003036 15 6 0.000000126 -0.000001252 -0.000001770 16 6 -0.000000033 -0.000000528 -0.000000049 17 6 -0.000000195 0.000002291 0.000000747 18 6 0.000000300 -0.000001539 -0.000001753 19 6 0.000000112 -0.000000182 0.000000086 20 6 -0.000000631 0.000002811 0.000000730 21 6 0.000000057 -0.000001711 0.000004010 22 6 0.000000484 -0.000003108 -0.000002174 23 6 -0.000000296 0.000001598 0.000000228 24 6 0.000000159 -0.000000826 -0.000001520 25 6 0.000000055 0.000000503 0.000005364 26 6 0.000000208 -0.000001780 -0.000002141 27 6 -0.000000147 0.000000955 -0.000000765 28 6 0.000000064 -0.000001053 -0.000001842 29 6 -0.000000310 0.000001577 -0.000000515 30 6 -0.000000203 0.000000593 -0.000000981 31 6 0.000000026 0.000001416 -0.000000880 32 1 0.000000189 -0.000001381 -0.000002071 33 1 0.000000328 -0.000001477 0.000001509 34 1 0.000000507 -0.000002501 0.000001101 35 1 -0.000000425 0.000002137 -0.000002683 36 1 -0.000000384 0.000001721 -0.000003083 37 1 -0.000000218 0.000000666 -0.000004443 38 1 -0.000000376 0.000001774 0.000001788 39 1 -0.000000589 0.000003377 0.000000757 40 1 0.000000180 -0.000001144 -0.000000213 41 1 -0.000000666 0.000004197 0.000000941 42 1 0.000000608 -0.000002832 0.000003776 43 1 0.000000712 -0.000004340 -0.000002303 44 1 -0.000000174 0.000001647 0.000006556 45 1 0.000000476 -0.000003102 -0.000002541 46 1 -0.000000308 0.000001655 -0.000000454 47 1 0.000000281 -0.000001835 -0.000002132 48 1 -0.000000483 0.000002918 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006556 RMS 0.000001804 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 0.000000048 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= -3.82D-11 DEPred=-3.37D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.70D-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 --- 0.00193 0.00327 0.00359 0.00544 0.00597 Eigenvalues --- 0.00762 0.00936 0.01199 0.01355 0.01488 Eigenvalues --- 0.01649 0.01827 0.01901 0.02084 0.02100 Eigenvalues --- 0.02152 0.02159 0.02165 0.02190 0.02198 Eigenvalues --- 0.02207 0.02214 0.02215 0.02221 0.02247 Eigenvalues --- 0.02254 0.02276 0.02287 0.02304 0.02452 Eigenvalues --- 0.02464 0.02509 0.02704 0.03145 0.03874 Eigenvalues --- 0.04916 0.05044 0.05318 0.05564 0.05612 Eigenvalues --- 0.05691 0.05959 0.06463 0.06539 0.06851 Eigenvalues --- 0.07637 0.08232 0.08392 0.09311 0.12718 Eigenvalues --- 0.14718 0.15005 0.15540 0.15926 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16020 Eigenvalues --- 0.16027 0.16093 0.16148 0.16337 0.17210 Eigenvalues --- 0.17533 0.19254 0.19840 0.21932 0.22235 Eigenvalues --- 0.22736 0.23005 0.23209 0.23787 0.23999 Eigenvalues --- 0.24147 0.24691 0.24705 0.24938 0.25015 Eigenvalues --- 0.25186 0.25419 0.25867 0.26522 0.27515 Eigenvalues --- 0.27900 0.28893 0.29361 0.30565 0.31719 Eigenvalues --- 0.32358 0.32810 0.33826 0.34303 0.34513 Eigenvalues --- 0.34536 0.34638 0.34667 0.34890 0.35085 Eigenvalues --- 0.35424 0.35493 0.35502 0.35586 0.35664 Eigenvalues --- 0.35698 0.35751 0.36016 0.36076 0.36176 Eigenvalues --- 0.36471 0.40474 0.41297 0.41978 0.42678 Eigenvalues --- 0.43034 0.43436 0.44250 0.45629 0.46073 Eigenvalues --- 0.46570 0.46816 0.47367 0.47667 0.47818 Eigenvalues --- 0.47898 0.48988 0.49666 0.49944 0.51835 Eigenvalues --- 0.52848 0.53619 0.54658 0.56325 0.61420 Eigenvalues --- 0.64550 0.65098 1.28646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.57955135D-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= 1.92927951D-03 Quartic linear search produced a step of -0.23294. Iteration 1 RMS(Cart)= 0.00001887 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 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 -0.00000 0.00000 3.24196 R3 2.55541 0.00000 -0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 -0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 -0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 -0.00000 0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 0.00000 -0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 -0.00000 0.00000 0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 0.00000 -0.00000 0.00000 -0.00000 2.84880 R21 2.06618 0.00000 -0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05791 -0.00000 -0.00000 -0.00000 -0.00000 2.05791 R24 2.63406 0.00000 0.00000 -0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 -0.00000 -0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 -0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 -0.00000 0.00000 0.00000 1.87496 A3 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 -0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 -0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 0.00000 -0.00000 0.00000 -0.00000 1.95225 A7 1.79218 0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 0.00000 -0.00000 0.00000 -0.00000 1.79123 A9 1.87558 0.00000 -0.00000 0.00000 0.00000 1.87558 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 -0.00000 -0.00000 -0.00000 -0.00000 1.91077 A14 1.92110 -0.00000 0.00000 0.00000 0.00000 1.92110 A15 1.94509 -0.00000 -0.00000 0.00000 0.00000 1.94509 A16 1.96070 0.00000 -0.00000 0.00000 -0.00000 1.96070 A17 1.85604 0.00000 -0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 -0.00000 0.00000 1.92595 A19 1.89807 0.00000 0.00000 -0.00000 0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 -0.00000 0.00000 -0.00000 0.00000 1.87802 A24 1.90042 -0.00000 -0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 -0.00000 0.00000 0.00000 1.94867 A26 1.90709 0.00000 -0.00000 0.00000 0.00000 1.90709 A27 2.14468 -0.00000 -0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91847 0.00000 -0.00000 0.00000 0.00000 1.91847 A33 1.90018 -0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18401 -0.00000 -0.00000 0.00000 -0.00000 2.18401 A39 2.08222 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0.00000 -3.13985 D119 3.13379 -0.00000 -0.00000 0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 -0.00000 0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 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=-2.081371D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763099 -1.701499 2.596168 2 9 0 -3.549693 -0.999444 1.766634 3 9 0 -6.991891 -0.956785 -1.398849 4 8 0 -0.814838 0.236367 -1.265751 5 7 0 -2.119031 2.019099 0.700645 6 7 0 1.555729 -1.052754 0.249881 7 7 0 -1.848828 2.725736 -0.421633 8 7 0 -3.658600 3.572138 0.623572 9 7 0 8.633009 0.990574 -1.670397 10 6 0 -1.514120 -0.222418 -0.134661 11 6 0 -0.878739 -1.580935 0.288736 12 6 0 -1.367034 0.817477 1.003923 13 6 0 -2.998758 -0.433018 -0.467688 14 6 0 -0.818924 -2.561882 -0.886687 15 6 0 0.489455 -1.408514 0.897780 16 6 0 -3.943050 -0.805886 0.487406 17 6 0 -3.470914 -0.247659 -1.767037 18 6 0 2.658963 -0.984341 1.074870 19 6 0 -5.286157 -0.988168 0.208272 20 6 0 -4.810083 -0.419942 -2.100251 21 6 0 -3.203602 2.529743 1.300541 22 6 0 2.417505 -1.300502 2.383250 23 6 0 -5.695427 -0.787292 -1.100566 24 6 0 3.954001 -0.573999 0.498482 25 6 0 -2.799158 3.644570 -0.421947 26 6 0 5.152195 -0.726535 1.207383 27 6 0 3.990397 -0.017027 -0.785742 28 6 0 6.357603 -0.323769 0.655621 29 6 0 5.190412 0.387241 -1.349064 30 6 0 6.379637 0.236248 -0.627197 31 6 0 7.625820 0.653140 -1.204259 32 1 0 -1.530269 -1.997729 1.061559 33 1 0 -0.312861 1.081528 1.107304 34 1 0 -1.734976 0.429346 1.952547 35 1 0 -0.160241 -2.178844 -1.666878 36 1 0 -1.815055 -2.714625 -1.308692 37 1 0 -0.436400 -3.527123 -0.546855 38 1 0 -1.012599 1.183200 -1.366183 39 1 0 -2.758080 0.033001 -2.532503 40 1 0 -5.983072 -1.274469 0.985458 41 1 0 -5.163998 -0.273617 -3.113399 42 1 0 -3.612924 2.120612 2.212774 43 1 0 3.102412 -1.307334 3.218119 44 1 0 -2.866818 4.390553 -1.200546 45 1 0 5.152727 -1.174184 2.194923 46 1 0 3.064094 0.097051 -1.336051 47 1 0 7.280626 -0.446661 1.210510 48 1 0 5.210057 0.820147 -2.342747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447605 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599960 4.266383 6.292640 0.000000 5 N 5.073710 3.506384 6.083464 2.957324 0.000000 6 N 2.560116 5.326229 8.705707 3.094925 4.810751 7 N 5.960680 4.643105 6.400548 2.824647 1.353460 8 N 7.159177 4.713577 5.975964 4.773247 2.188183 9 N 9.348065 12.813726 15.748125 9.486537 11.058303 10 C 3.851082 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107460 6.372451 2.392301 3.829914 12 C 3.663052 2.940566 6.368700 2.407080 1.449611 13 C 5.014761 2.369928 4.133583 2.419605 2.855135 14 C 3.920884 4.115631 6.398763 2.823810 5.019490 15 C 1.745062 4.151742 7.838948 3.014579 4.311797 16 C 5.234199 1.352264 3.588337 3.734376 3.369430 17 C 6.251247 3.613616 3.610499 2.745962 3.613203 18 C 2.534357 6.247093 9.962883 4.363019 5.655963 19 C 6.542506 2.333222 2.343790 4.864660 4.395085 20 C 7.399939 4.108187 2.353817 4.133898 4.586469 21 C 5.942792 3.576616 5.813236 4.189466 1.340495 22 C 1.715573 6.006522 10.146879 5.111284 5.867799 23 C 7.497612 3.587481 1.341089 4.989520 4.889867 24 C 3.981633 7.621984 11.115707 5.148887 6.606568 25 C 7.097827 5.188454 6.301256 4.033036 2.089244 26 C 4.705682 8.724110 12.422733 6.530624 7.788839 27 C 4.968925 8.020768 11.039461 4.835793 6.609104 28 C 6.079665 9.992267 13.521484 7.446431 8.794565 29 C 6.287193 9.381893 12.256321 6.007723 7.764807 30 C 6.759470 10.288292 13.446804 7.222757 8.784593 31 C 8.190513 11.681153 14.707386 8.451165 10.022804 32 H 2.775305 2.360461 6.080007 3.304452 4.075759 33 H 3.334613 3.904132 7.419230 2.568593 2.075250 34 H 3.345913 2.317154 6.386577 3.352811 2.059629 35 H 4.387935 4.966726 6.945265 2.534294 5.202379 36 H 4.787613 3.925359 5.467885 3.116189 5.151503 37 H 3.827570 4.629685 7.092743 3.850180 5.928581 38 H 5.212948 4.584248 6.350791 0.972465 2.488915 39 H 6.458364 4.491678 4.493329 2.328564 3.847884 40 H 6.948926 2.570449 2.608363 5.836198 5.085226 41 H 8.352754 5.191101 2.597613 4.752797 5.392152 42 H 5.822809 3.152426 5.825084 4.845596 2.128041 43 H 2.452463 6.815578 11.105595 6.150850 6.683285 44 H 8.043907 6.190520 6.756447 4.633803 3.130097 45 H 4.439357 8.714704 12.667052 7.041147 8.081360 46 H 4.898133 7.387228 10.111249 3.882070 5.891280 47 H 6.780326 10.858667 14.518048 8.493229 9.731058 48 H 7.108236 9.845361 12.366728 6.148177 8.025911 6 7 8 9 10 6 N 0.000000 7 N 5.130198 0.000000 8 N 6.979864 2.254800 0.000000 9 N 7.612526 10.697622 12.767554 0.000000 10 C 3.203327 2.980938 4.424066 10.334121 0.000000 11 C 2.491409 4.471366 5.864632 10.046104 1.558379 12 C 3.550899 2.430183 3.603346 10.352913 1.548996 13 C 4.652132 3.361873 4.203274 11.780116 1.536037 14 C 3.034506 5.407021 6.926098 10.127842 2.553808 15 C 1.297412 4.929548 6.487561 8.869534 2.546973 16 C 5.509440 4.205291 4.389367 12.885676 2.574316 17 C 5.475699 3.644496 4.510109 12.167478 2.548399 18 C 1.379280 6.026971 7.802357 6.864838 4.411135 19 C 6.842317 5.099519 4.859815 14.184075 3.864225 20 C 6.815213 4.634876 4.968080 13.523722 3.842647 21 C 6.048917 2.199934 1.323592 12.300442 3.533913 22 C 2.314152 6.502274 7.984870 7.766182 4.791640 23 C 7.380612 5.253441 5.111354 14.449553 4.328439 24 C 2.458194 6.738523 8.669359 5.389345 5.515870 25 C 6.440593 1.321886 1.355359 11.802405 4.085028 26 C 3.736013 7.974095 9.820872 4.831785 6.818722 27 C 2.841277 6.461569 8.565946 4.832362 5.546692 28 C 4.873811 8.820741 10.747253 3.509321 7.911942 29 C 4.223877 7.475266 9.609365 3.509806 6.840849 30 C 5.069603 8.599270 10.651703 2.595181 7.922396 31 C 6.470750 9.730216 11.798290 1.159990 9.243870 32 H 3.327940 4.961095 5.978716 10.940099 2.140779 33 H 2.963437 2.720343 4.198942 9.367629 2.164665 34 H 3.990543 3.305011 3.917096 10.997082 2.197728 35 H 2.808309 5.334498 7.110448 9.347004 2.829891 36 H 4.068556 5.512309 6.830497 11.091500 2.771283 37 H 3.275037 6.411621 7.883652 10.194415 3.500352 38 H 3.769279 1.992705 4.082582 9.652326 1.934924 39 H 5.246854 3.540245 4.826721 11.463729 2.713360 40 H 7.577846 5.922290 5.387367 15.027102 4.725781 41 H 7.554697 5.218436 5.569650 13.929747 4.711382 42 H 6.374808 3.227741 2.152807 12.896468 3.924948 43 H 3.356706 7.350390 8.732251 7.730813 5.807800 44 H 7.161861 2.101101 2.150378 12.001110 4.923962 45 H 4.091005 8.430748 10.130952 5.633759 7.125985 46 H 2.472327 5.646499 7.817351 5.650042 4.743990 47 H 5.836489 9.801782 11.668844 3.492021 8.899850 48 H 4.856294 7.559749 9.748107 3.492521 7.153820 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900492 3.870882 2.495283 0.000000 16 C 3.167045 3.088358 1.393887 3.838204 4.492067 17 C 3.566960 3.638551 1.394847 3.628181 4.912572 18 C 3.672774 4.411375 5.890098 4.293255 2.217667 19 C 4.447828 4.387817 2.448940 4.861242 5.831793 20 C 4.744537 4.798093 2.438510 4.689349 6.168515 21 C 4.829743 2.528403 3.456377 6.032851 5.413941 22 C 3.915463 4.550946 6.181932 4.770538 2.436321 23 C 5.075482 5.073376 2.792502 5.193765 6.529324 24 C 4.940981 5.523141 7.020984 5.352680 3.585935 25 C 5.612396 3.475132 4.082727 6.531260 6.171735 26 C 6.160039 6.702664 8.326467 6.588466 4.722509 27 C 5.225782 5.709760 7.008744 5.442062 4.126387 28 C 7.353891 7.816250 9.424184 7.674008 5.972476 29 C 6.587162 6.980097 8.277207 6.709936 5.511083 30 C 7.538243 7.937839 9.403598 7.727622 6.302780 31 C 8.918949 9.261452 10.705323 9.041621 7.719889 32 H 1.093373 2.820524 2.635029 2.149405 2.110281 33 H 2.842355 1.091646 3.462440 4.184081 2.624484 34 H 2.746387 1.088997 2.863276 4.224671 3.072191 35 H 2.167524 4.191356 3.541630 1.090540 2.755537 36 H 2.171110 4.245546 2.704473 1.092564 3.447494 37 H 2.163683 4.706011 4.018138 1.092475 2.726294 38 H 3.224457 2.424208 2.713722 3.780617 3.754821 39 H 3.754478 3.880300 2.130390 3.633518 4.938755 40 H 5.160771 5.067976 3.424295 5.641877 6.474509 41 H 5.625571 5.706117 3.422494 5.392038 7.024179 42 H 4.987899 2.864176 3.752746 6.272068 5.568972 43 H 4.950324 5.421571 7.181495 5.813793 3.495962 44 H 6.467541 4.458241 4.880709 7.254566 7.021162 45 H 6.338578 6.920438 8.607295 6.861679 4.845987 46 H 4.582740 5.062548 6.147618 4.727545 3.726325 47 H 8.289239 8.742010 10.415482 8.629896 6.866073 48 H 7.054313 7.379589 8.512985 7.064477 6.144268 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630500 6.796656 0.000000 19 C 1.383863 2.783039 7.992242 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512036 4.146740 6.838815 4.231523 4.779833 22 C 6.655488 7.280580 1.367523 8.010897 8.550742 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900462 7.769713 1.475712 9.253987 9.142555 25 C 4.684226 4.172526 7.311523 5.295716 4.835368 26 C 9.124042 9.134249 2.510026 10.489321 10.501496 27 C 8.073585 7.529096 2.484007 9.380065 8.907228 28 C 10.313301 10.122984 3.780484 11.671276 11.503099 29 C 9.392354 8.694618 3.763632 10.680615 10.061100 30 C 10.434857 9.928079 4.269693 11.759589 11.305322 31 C 11.782582 11.147451 5.704861 13.092298 12.514231 32 H 2.751663 3.850949 4.310081 3.981708 4.821165 33 H 4.138222 4.472346 3.619475 5.461279 5.724319 34 H 2.923701 4.160183 4.698461 4.202704 5.157784 35 H 4.564602 3.834066 4.109979 5.586493 4.990248 36 H 3.376035 3.006306 5.356500 4.162977 3.855170 37 H 4.557567 4.631631 4.321690 5.525997 5.585403 38 H 3.997475 2.872517 4.912977 5.045498 4.186861 39 H 3.350781 1.082977 6.587297 3.865980 2.145394 40 H 2.151584 3.865424 8.647366 1.082440 3.409944 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413249 4.633333 7.090284 4.059833 5.146823 43 H 7.572765 8.317651 2.212349 8.917910 9.574973 44 H 5.568701 4.711566 8.037491 6.063712 5.265606 45 H 9.261987 9.535343 2.740331 10.627872 10.875430 46 H 7.296599 6.558270 2.673216 8.560918 7.928049 47 H 11.252681 11.158002 4.654811 12.618310 12.535833 48 H 9.717670 8.765324 4.630806 10.952086 10.099496 21 22 23 24 25 21 C 0.000000 22 C 6.887661 0.000000 23 C 4.793457 8.844208 0.000000 24 C 7.842690 2.537908 9.783349 0.000000 25 C 2.091263 7.715986 5.337631 8.015526 0.000000 26 C 8.968354 3.031606 11.090592 1.400527 9.218746 27 C 7.911525 3.763484 9.721502 1.400276 7.722544 28 C 9.998754 4.411698 12.189117 2.421695 10.037685 29 C 9.059261 4.946480 10.951839 2.422008 8.677728 30 C 10.040655 5.207963 12.127608 2.794165 9.793317 31 C 11.272623 6.619176 13.399299 4.229356 10.873859 32 H 4.832718 4.221127 4.846492 5.693969 5.970462 33 H 3.238990 3.841484 6.110581 4.617092 3.884517 34 H 2.644549 4.518958 5.146540 5.956968 4.136226 35 H 6.343375 4.880553 5.735452 4.918465 6.513516 36 H 6.019930 5.791782 4.337651 6.413280 6.495702 37 H 6.910565 4.657051 5.955723 5.393449 7.551914 38 H 3.704739 5.656204 5.087463 5.588545 3.184606 39 H 4.596133 7.261511 3.369174 7.389679 4.183248 40 H 4.721944 8.516113 2.161383 9.973626 6.026196 41 H 5.584340 9.420554 2.144243 9.811923 5.309292 42 H 1.080325 6.935356 4.875546 8.213287 3.150623 43 H 7.626669 1.079884 9.814451 2.942687 8.520561 44 H 3.135518 8.553115 5.900941 8.605640 1.080409 45 H 9.184074 2.744606 11.344266 2.162193 9.659237 46 H 7.221747 4.025474 8.807198 2.146568 6.913624 47 H 10.898905 5.074871 13.184652 3.404355 11.000233 48 H 9.326624 5.884773 11.093081 3.404982 8.707144 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803861 6.149265 8.073751 7.527732 8.391017 33 H 5.757251 4.827884 6.831834 6.066448 6.965092 34 H 7.023137 6.362183 8.230373 7.672250 8.517001 35 H 6.212291 4.762106 7.163630 5.942667 7.048660 36 H 7.669792 6.422911 8.738824 7.661578 8.736421 37 H 6.492536 5.654588 7.606963 6.901217 7.786383 38 H 6.948022 5.177588 7.789642 6.253894 7.489190 39 H 8.782716 6.971056 9.663700 8.043914 9.336454 40 H 11.150948 10.207271 12.381634 11.535078 12.558641 41 H 11.193665 9.449168 12.122513 10.524421 11.819335 42 H 9.270619 8.448141 10.383214 9.653497 10.557819 43 H 2.929504 4.299338 4.257941 5.300046 5.282925 44 H 9.812608 8.162121 10.524264 8.998196 10.153025 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279461 3.311495 0.000000 34 H 9.881296 2.593542 1.778255 0.000000 35 H 8.298006 3.058455 4.283620 4.731034 0.000000 36 H 10.024115 2.492616 4.743880 4.530634 1.775885 37 H 9.105282 2.474387 4.898077 4.856641 1.774421 38 H 8.656180 4.034877 2.572569 3.479094 3.481418 39 H 10.486858 4.306817 4.508515 4.617305 3.519991 40 H 13.918062 4.511801 6.141405 4.678094 6.462053 41 H 12.964688 5.797140 6.571476 6.157610 5.546161 42 H 11.838030 4.756415 3.632104 2.540627 6.742258 43 H 6.622847 5.156465 4.671861 5.293209 5.938655 44 H 11.138390 6.907505 4.774780 5.187891 7.120394 45 H 4.583638 6.828263 6.011971 7.076052 6.644582 46 H 4.597384 5.589707 4.282873 5.827210 3.960491 47 H 2.675785 8.947619 7.746422 9.088405 8.163720 48 H 2.675810 8.059884 6.517192 8.175314 6.187960 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979986 4.815646 0.000000 39 H 3.152215 4.691213 2.393735 0.000000 40 H 4.970868 6.179644 6.022952 4.948342 0.000000 41 H 4.520057 6.286703 4.733836 2.493972 4.298048 42 H 6.246005 7.042923 4.522098 5.254192 4.318620 43 H 6.830371 5.623671 6.644690 8.319346 9.355847 44 H 7.183416 8.308059 3.708461 4.557872 6.825109 45 H 7.949733 6.655223 7.499998 9.294446 11.201735 46 H 5.631374 5.100091 4.219011 5.944184 9.440428 47 H 9.706774 8.492942 8.835914 10.724544 13.291411 48 H 7.931966 7.348908 6.309273 8.009171 11.863831 41 42 43 44 45 41 H 0.000000 42 H 6.042043 0.000000 43 H 10.463758 7.606397 0.000000 44 H 5.539903 4.166540 9.360674 0.000000 45 H 11.637187 9.364434 2.295310 10.334825 0.000000 46 H 8.426023 7.827614 4.765945 7.323131 4.294904 47 H 13.175538 11.236764 4.714735 11.497063 2.454856 48 H 10.459983 10.014438 6.315977 8.904400 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833756 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9413633788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8992461120 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 2930. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3610 233. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000492 -0.000003258 -0.000002205 2 9 0.000000396 -0.000002258 -0.000000281 3 9 -0.000000358 0.000002000 0.000000443 4 8 -0.000000142 0.000001683 0.000000695 5 7 0.000000436 -0.000000779 0.000003401 6 7 -0.000000153 -0.000000334 -0.000001535 7 7 -0.000000427 0.000000359 0.000004037 8 7 0.000000097 -0.000000922 0.000005457 9 7 -0.000000589 0.000001837 -0.000000457 10 6 -0.000000147 0.000000187 0.000000230 11 6 -0.000000023 -0.000000349 -0.000001920 12 6 0.000000301 -0.000001450 0.000001500 13 6 -0.000000057 0.000000629 0.000000283 14 6 -0.000000282 0.000001168 -0.000003030 15 6 0.000000495 -0.000001396 -0.000001995 16 6 0.000000090 -0.000000560 -0.000000185 17 6 -0.000000382 0.000002384 0.000000559 18 6 0.000000207 -0.000001457 -0.000001799 19 6 -0.000000070 -0.000000169 -0.000000086 20 6 -0.000000582 0.000002837 0.000000666 21 6 0.000000412 -0.000001724 0.000004169 22 6 0.000000526 -0.000003397 -0.000002109 23 6 -0.000000171 0.000001558 0.000000519 24 6 0.000000173 -0.000000750 -0.000001514 25 6 0.000000391 0.000000935 0.000005633 26 6 0.000000222 -0.000001774 -0.000002094 27 6 -0.000000206 0.000000916 -0.000000780 28 6 0.000000027 -0.000001079 -0.000001688 29 6 -0.000000346 0.000001531 -0.000000576 30 6 -0.000000309 0.000000564 -0.000000952 31 6 0.000000304 0.000001522 -0.000000995 32 1 0.000000195 -0.000001384 -0.000002092 33 1 0.000000299 -0.000001490 0.000001561 34 1 0.000000485 -0.000002507 0.000001084 35 1 -0.000000428 0.000002149 -0.000002677 36 1 -0.000000376 0.000001739 -0.000003057 37 1 -0.000000218 0.000000684 -0.000004433 38 1 -0.000000327 0.000001755 0.000001904 39 1 -0.000000568 0.000003398 0.000000775 40 1 0.000000235 -0.000001165 -0.000000191 41 1 -0.000000692 0.000004214 0.000000937 42 1 0.000000560 -0.000002813 0.000003759 43 1 0.000000712 -0.000004350 -0.000002326 44 1 -0.000000200 0.000001666 0.000006544 45 1 0.000000479 -0.000003034 -0.000002550 46 1 -0.000000306 0.000001590 -0.000000492 47 1 0.000000311 -0.000001778 -0.000002091 48 1 -0.000000486 0.000002873 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006544 RMS 0.000001803 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 0.000000070 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= -2.23D-11 DEPred=-2.08D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 7.01D-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 --- 0.00157 0.00325 0.00346 0.00541 0.00645 Eigenvalues --- 0.00780 0.00919 0.01226 0.01376 0.01488 Eigenvalues --- 0.01658 0.01824 0.01900 0.02083 0.02101 Eigenvalues --- 0.02152 0.02160 0.02168 0.02193 0.02198 Eigenvalues --- 0.02208 0.02214 0.02218 0.02223 0.02248 Eigenvalues --- 0.02255 0.02277 0.02287 0.02303 0.02446 Eigenvalues --- 0.02468 0.02509 0.02699 0.03176 0.03889 Eigenvalues --- 0.04922 0.05061 0.05284 0.05551 0.05612 Eigenvalues --- 0.05693 0.05931 0.06431 0.06514 0.06875 Eigenvalues --- 0.07625 0.08349 0.08417 0.09305 0.12678 Eigenvalues --- 0.14697 0.15271 0.15613 0.15930 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16021 Eigenvalues --- 0.16032 0.16087 0.16192 0.16349 0.17256 Eigenvalues --- 0.17581 0.19198 0.19709 0.21941 0.22239 Eigenvalues --- 0.22721 0.22937 0.23322 0.23870 0.24060 Eigenvalues --- 0.24162 0.24693 0.24726 0.24965 0.25013 Eigenvalues --- 0.25183 0.25383 0.25855 0.26585 0.27419 Eigenvalues --- 0.27890 0.28866 0.29353 0.30607 0.31733 Eigenvalues --- 0.32391 0.32823 0.33747 0.34480 0.34513 Eigenvalues --- 0.34534 0.34617 0.34671 0.34896 0.35062 Eigenvalues --- 0.35452 0.35490 0.35508 0.35584 0.35650 Eigenvalues --- 0.35718 0.35758 0.36018 0.36097 0.36219 Eigenvalues --- 0.36435 0.40624 0.41508 0.41986 0.42742 Eigenvalues --- 0.43008 0.43505 0.44334 0.45566 0.46377 Eigenvalues --- 0.46564 0.46814 0.47516 0.47666 0.47844 Eigenvalues --- 0.47964 0.48828 0.49609 0.49879 0.51928 Eigenvalues --- 0.52852 0.53630 0.54712 0.56381 0.61378 Eigenvalues --- 0.65103 0.65211 1.29361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.02723843D-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: 0.35130 0.64870 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001401 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 3.29769 0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 -0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 0.00000 0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 0.00000 -0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 -0.00000 0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 -0.00000 -0.00000 -0.00000 2.94491 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 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 -0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 R30 2.62807 0.00000 -0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.972251D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763098 -1.701487 2.596170 2 9 0 -3.549696 -0.999452 1.766629 3 9 0 -6.991888 -0.956780 -1.398860 4 8 0 -0.814835 0.236373 -1.265745 5 7 0 -2.119034 2.019096 0.700655 6 7 0 1.555730 -1.052756 0.249880 7 7 0 -1.848831 2.725738 -0.421620 8 7 0 -3.658608 3.572130 0.623583 9 7 0 8.633010 0.990562 -1.670407 10 6 0 -1.514119 -0.222417 -0.134658 11 6 0 -0.878738 -1.580935 0.288736 12 6 0 -1.367036 0.817474 1.003930 13 6 0 -2.998757 -0.433017 -0.467689 14 6 0 -0.818924 -2.561880 -0.886688 15 6 0 0.489456 -1.408514 0.897780 16 6 0 -3.943050 -0.805889 0.487401 17 6 0 -3.470910 -0.247652 -1.767039 18 6 0 2.658963 -0.984338 1.074870 19 6 0 -5.286156 -0.988170 0.208264 20 6 0 -4.810078 -0.419933 -2.100256 21 6 0 -3.203609 2.529735 1.300549 22 6 0 2.417504 -1.300493 2.383251 23 6 0 -5.695424 -0.787288 -1.100574 24 6 0 3.954001 -0.573998 0.498480 25 6 0 -2.799161 3.644571 -0.421932 26 6 0 5.152193 -0.726514 1.207389 27 6 0 3.990400 -0.017050 -0.785754 28 6 0 6.357601 -0.323751 0.655626 29 6 0 5.190416 0.387214 -1.349078 30 6 0 6.379638 0.236242 -0.627203 31 6 0 7.625821 0.653131 -1.204267 32 1 0 -1.530268 -1.997730 1.061559 33 1 0 -0.312863 1.081525 1.107313 34 1 0 -1.734980 0.429340 1.952552 35 1 0 -0.160239 -2.178843 -1.666877 36 1 0 -1.815054 -2.714620 -1.308695 37 1 0 -0.436402 -3.527122 -0.546857 38 1 0 -1.012597 1.183205 -1.366175 39 1 0 -2.758075 0.033012 -2.532502 40 1 0 -5.983073 -1.274475 0.985446 41 1 0 -5.163991 -0.273604 -3.113404 42 1 0 -3.612933 2.120599 2.212780 43 1 0 3.102411 -1.307321 3.218120 44 1 0 -2.866822 4.390557 -1.200528 45 1 0 5.152723 -1.174144 2.194938 46 1 0 3.064100 0.097012 -1.336070 47 1 0 7.280623 -0.446626 1.210521 48 1 0 5.210063 0.820101 -2.342769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447605 0.000000 3 F 8.755265 4.676625 0.000000 4 O 4.599953 4.266383 6.292640 0.000000 5 N 5.073697 3.506384 6.083462 2.957324 0.000000 6 N 2.560116 5.326231 8.705706 3.094923 4.810755 7 N 5.960668 4.643104 6.400545 2.824648 1.353460 8 N 7.159164 4.713574 5.975957 4.773247 2.188183 9 N 9.348066 12.813731 15.748121 9.486534 11.058313 10 C 3.851077 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107460 6.372452 2.392301 3.829913 12 C 3.663040 2.940567 6.368700 2.407079 1.449611 13 C 5.014759 2.369929 4.133583 2.419605 2.855135 14 C 3.920889 4.115628 6.398762 2.823812 5.019491 15 C 1.745062 4.151744 7.838949 3.014576 4.311797 16 C 5.234199 1.352264 3.588337 3.734376 3.369430 17 C 6.251244 3.613616 3.610499 2.745962 3.613202 18 C 2.534357 6.247096 9.962882 4.363013 5.655962 19 C 6.542507 2.333222 2.343790 4.864661 4.395084 20 C 7.399939 4.108187 2.353817 4.133898 4.586468 21 C 5.942780 3.576614 5.813231 4.189465 1.340496 22 C 1.715573 6.006524 10.146879 5.111276 5.867792 23 C 7.497612 3.587481 1.341089 4.989521 4.889866 24 C 3.981633 7.621987 11.115706 5.148882 6.606570 25 C 7.097815 5.188454 6.301252 4.033037 2.089245 26 C 4.705682 8.724111 12.422731 6.530617 7.788832 27 C 4.968925 8.020774 11.039458 4.835793 6.609121 28 C 6.079665 9.992269 13.521482 7.446425 8.794561 29 C 6.287193 9.381899 12.256318 6.007723 7.764825 30 C 6.759471 10.288296 13.446801 7.222754 8.784600 31 C 8.190514 11.681158 14.707382 8.451162 10.022814 32 H 2.775306 2.360460 6.080011 3.304452 4.075757 33 H 3.334599 3.904133 7.419229 2.568592 2.075250 34 H 3.345902 2.317155 6.386578 3.352810 2.059629 35 H 4.387937 4.966724 6.945265 2.534298 5.202382 36 H 4.787618 3.925354 5.467882 3.116190 5.151501 37 H 3.827580 4.629680 7.092740 3.850183 5.928581 38 H 5.212938 4.584247 6.350789 0.972465 2.488916 39 H 6.458361 4.491678 4.493329 2.328564 3.847883 40 H 6.948928 2.570449 2.608362 5.836198 5.085225 41 H 8.352753 5.191101 2.597613 4.752798 5.392151 42 H 5.822798 3.152423 5.825079 4.845596 2.128041 43 H 2.452462 6.815580 11.105595 6.150841 6.683275 44 H 8.043894 6.190520 6.756443 4.633805 3.130097 45 H 4.439356 8.714704 12.667052 7.041139 8.081344 46 H 4.898134 7.387237 10.111246 3.882074 5.891309 47 H 6.780326 10.858668 14.518047 8.493222 9.731048 48 H 7.108236 9.845369 12.366724 6.148179 8.025938 6 7 8 9 10 6 N 0.000000 7 N 5.130201 0.000000 8 N 6.979867 2.254800 0.000000 9 N 7.612526 10.697631 12.767567 0.000000 10 C 3.203327 2.980939 4.424065 10.334122 0.000000 11 C 2.491409 4.471367 5.864630 10.046104 1.558379 12 C 3.550903 2.430184 3.603346 10.352921 1.548996 13 C 4.652132 3.361872 4.203270 11.780115 1.536037 14 C 3.034505 5.407023 6.926096 10.127838 2.553808 15 C 1.297412 4.929548 6.487560 8.869534 2.546972 16 C 5.509441 4.205290 4.389363 12.885677 2.574316 17 C 5.475697 3.644494 4.510104 12.167473 2.548399 18 C 1.379280 6.026969 7.802357 6.864839 4.411133 19 C 6.842317 5.099517 4.859809 14.184075 3.864225 20 C 6.815212 4.634873 4.968073 13.523716 3.842647 21 C 6.048921 2.199934 1.323592 12.300455 3.533912 22 C 2.314152 6.502265 7.984863 7.766183 4.791636 23 C 7.380612 5.253438 5.111347 14.449550 4.328439 24 C 2.458194 6.738524 8.669363 5.389346 5.515869 25 C 6.440597 1.321886 1.355359 11.802415 4.085028 26 C 3.736014 7.974086 9.820865 4.831786 6.818718 27 C 2.841275 6.461586 8.565966 4.832362 5.546695 28 C 4.873812 8.820735 10.747249 3.509321 7.911940 29 C 4.223875 7.475284 9.609387 3.509806 6.840852 30 C 5.069603 8.599276 10.651714 2.595181 7.922396 31 C 6.470750 9.730225 11.798303 1.159990 9.243871 32 H 3.327940 4.961094 5.978712 10.940099 2.140779 33 H 2.963441 2.720344 4.198943 9.367639 2.164664 34 H 3.990547 3.305011 3.917096 10.997091 2.197728 35 H 2.808305 5.334503 7.110449 9.346998 2.829892 36 H 4.068555 5.512308 6.830492 11.091495 2.771282 37 H 3.275038 6.411622 7.883650 10.194414 3.500352 38 H 3.769278 1.992706 4.082582 9.652327 1.934924 39 H 5.246852 3.540243 4.826717 11.463722 2.713361 40 H 7.577847 5.922288 5.387361 15.027104 4.725781 41 H 7.554695 5.218433 5.569643 13.929738 4.711382 42 H 6.374812 3.227741 2.152807 12.896482 3.924947 43 H 3.356706 7.350379 8.732242 7.730815 5.807795 44 H 7.161864 2.101101 2.150378 12.001121 4.923963 45 H 4.091008 8.430730 10.130935 5.633759 7.125980 46 H 2.472324 5.646530 7.817384 5.650043 4.743997 47 H 5.836490 9.801770 11.668834 3.492021 8.899846 48 H 4.856292 7.559778 9.748140 3.492521 7.153825 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900492 3.870882 2.495283 0.000000 16 C 3.167045 3.088359 1.393887 3.838202 4.492069 17 C 3.566961 3.638550 1.394847 3.628181 4.912572 18 C 3.672774 4.411375 5.890097 4.293256 2.217667 19 C 4.447829 4.387817 2.448940 4.861239 5.831794 20 C 4.744538 4.798092 2.438510 4.689349 6.168515 21 C 4.829741 2.528403 3.456375 6.032849 5.413941 22 C 3.915463 4.550940 6.181930 4.770541 2.436321 23 C 5.075482 5.073376 2.792502 5.193764 6.529325 24 C 4.940980 5.523144 7.020983 5.352679 3.585935 25 C 5.612396 3.475132 4.082726 6.531261 6.171735 26 C 6.160040 6.702659 8.326464 6.588472 4.722509 27 C 5.225780 5.709774 7.008745 5.442053 4.126387 28 C 7.353892 7.816248 9.424182 7.674012 5.972476 29 C 6.587160 6.980111 8.277208 6.709927 5.511083 30 C 7.538242 7.937845 9.403597 7.727619 6.302780 31 C 8.918949 9.261459 10.705322 9.041618 7.719889 32 H 1.093373 2.820521 2.635031 2.149406 2.110281 33 H 2.842354 1.091646 3.462440 4.184081 2.624484 34 H 2.746386 1.088997 2.863277 4.224670 3.072192 35 H 2.167524 4.191358 3.541630 1.090540 2.755536 36 H 2.171110 4.245544 2.704470 1.092564 3.447494 37 H 2.163683 4.706011 4.018136 1.092475 2.726297 38 H 3.224457 2.424208 2.713721 3.780619 3.754819 39 H 3.754479 3.880299 2.130390 3.633520 4.938754 40 H 5.160771 5.067977 3.424295 5.641874 6.474511 41 H 5.625573 5.706117 3.422494 5.392039 7.024179 42 H 4.987897 2.864176 3.752743 6.272065 5.568973 43 H 4.950323 5.421563 7.181493 5.813797 3.495962 44 H 6.467542 4.458241 4.880709 7.254568 7.021162 45 H 6.338581 6.920426 8.607292 6.861690 4.845989 46 H 4.582736 5.062571 6.147621 4.727528 3.726323 47 H 8.289241 8.742004 10.415479 8.629903 6.866074 48 H 7.054310 7.379609 8.512987 7.064463 6.144266 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630501 6.796653 0.000000 19 C 1.383863 2.783039 7.992243 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512032 4.146736 6.838815 4.231519 4.779829 22 C 6.655489 7.280577 1.367523 8.010899 8.550741 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900463 7.769710 1.475712 9.253987 9.142552 25 C 4.684225 4.172524 7.311521 5.295714 4.835365 26 C 9.124042 9.134245 2.510026 10.489321 10.501493 27 C 8.073588 7.529093 2.484007 9.380066 8.907224 28 C 10.313301 10.122980 3.780484 11.671275 11.503095 29 C 9.392356 8.694614 3.763632 10.680616 10.061095 30 C 10.434858 9.928075 4.269693 11.759589 11.305317 31 C 11.782583 11.147447 5.704861 13.092298 12.514226 32 H 2.751665 3.850952 4.310081 3.981711 4.821169 33 H 4.138222 4.472345 3.619474 5.461279 5.724318 34 H 2.923702 4.160183 4.698462 4.202705 5.157785 35 H 4.564601 3.834068 4.109978 5.586491 4.990249 36 H 3.376031 3.006305 5.356500 4.162973 3.855169 37 H 4.557563 4.631631 4.321694 5.525993 5.585402 38 H 3.997474 2.872516 4.912972 5.045497 4.186860 39 H 3.350781 1.082977 6.587293 3.865980 2.145394 40 H 2.151584 3.865424 8.647368 1.082440 3.409943 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413245 4.633329 7.090286 4.059829 5.146819 43 H 7.572766 8.317647 2.212349 8.917912 9.574971 44 H 5.568700 4.711564 8.037489 6.063710 5.265603 45 H 9.261986 9.535339 2.740332 10.627872 10.875428 46 H 7.296604 6.558268 2.673216 8.560920 7.928044 47 H 11.252680 11.157997 4.654811 12.618309 12.535829 48 H 9.717674 8.765320 4.630806 10.952088 10.099491 21 22 23 24 25 21 C 0.000000 22 C 6.887655 0.000000 23 C 4.793452 8.844209 0.000000 24 C 7.842695 2.537909 9.783347 0.000000 25 C 2.091263 7.715977 5.337628 8.015528 0.000000 26 C 8.968348 3.031605 11.090590 1.400527 9.218737 27 C 7.911544 3.763485 9.721500 1.400276 7.722562 28 C 9.998752 4.411698 12.189115 2.421695 10.037679 29 C 9.059281 4.946481 10.951837 2.422008 8.677749 30 C 10.040665 5.207964 12.127605 2.794166 9.793324 31 C 11.272635 6.619177 13.399296 4.229356 10.873869 32 H 4.832714 4.221127 4.846495 5.693969 5.970461 33 H 3.238991 3.841475 6.110580 4.617095 3.884517 34 H 2.644549 4.518954 5.146541 5.956972 4.136227 35 H 6.343376 4.880553 5.735451 4.918462 6.513521 36 H 6.019925 5.791785 4.337648 6.413279 6.495701 37 H 6.910562 4.657059 5.955720 5.393451 7.551915 38 H 3.704739 5.656195 5.087461 5.588542 3.184608 39 H 4.596130 7.261507 3.369174 7.389674 4.183247 40 H 4.721940 8.516116 2.161382 9.973628 6.026195 41 H 5.584335 9.420552 2.144243 9.811918 5.309288 42 H 1.080325 6.935351 4.875541 8.213292 3.150623 43 H 7.626661 1.079884 9.814451 2.942688 8.520550 44 H 3.135518 8.553106 5.900938 8.605641 1.080409 45 H 9.184059 2.744604 11.344265 2.162193 9.659218 46 H 7.221777 4.025476 8.807196 2.146568 6.913657 47 H 10.898896 5.074870 13.184650 3.404355 11.000220 48 H 9.326655 5.884775 11.093078 3.404982 8.707176 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803863 6.149263 8.073752 7.527731 8.391017 33 H 5.757244 4.827903 6.831831 6.066466 6.965100 34 H 7.023134 6.362197 8.230372 7.672264 8.517009 35 H 6.212294 4.762092 7.163631 5.942655 7.048655 36 H 7.669797 6.422900 8.738827 7.661568 8.736418 37 H 6.492548 5.654579 7.606973 6.901208 7.786383 38 H 6.948014 5.177594 7.789635 6.253900 7.489189 39 H 8.782710 6.971050 9.663694 8.043908 9.336448 40 H 11.150949 10.207273 12.381635 11.535080 12.558643 41 H 11.193661 9.449162 12.122508 10.524413 11.819328 42 H 9.270615 8.448160 10.383213 9.653518 10.557830 43 H 2.929503 4.299341 4.257940 5.300049 5.282926 44 H 9.812598 8.162139 10.524257 8.998217 10.153032 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279471 3.311492 0.000000 34 H 9.881304 2.593539 1.778255 0.000000 35 H 8.298000 3.058455 4.283623 4.731035 0.000000 36 H 10.024110 2.492617 4.743880 4.530632 1.775885 37 H 9.105282 2.474386 4.898079 4.856639 1.774421 38 H 8.656181 4.034876 2.572568 3.479094 3.481423 39 H 10.486851 4.306820 4.508513 4.617305 3.519994 40 H 13.918064 4.511803 6.141406 4.678095 6.462051 41 H 12.964681 5.797144 6.571474 6.157610 5.546162 42 H 11.838043 4.756410 3.632105 2.540627 6.742257 43 H 6.622848 5.156465 4.671851 5.293203 5.938656 44 H 11.138399 6.907505 4.774780 5.187892 7.120399 45 H 4.583638 6.828266 6.011955 7.076041 6.644592 46 H 4.597385 5.589704 4.282904 5.827232 3.960468 47 H 2.675786 8.947620 7.746414 9.088400 8.163725 48 H 2.675810 8.059881 6.517217 8.175334 6.187942 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979986 4.815648 0.000000 39 H 3.152217 4.691215 2.393733 0.000000 40 H 4.970864 6.179639 6.022951 4.948342 0.000000 41 H 4.520057 6.286704 4.733834 2.493972 4.298047 42 H 6.245999 7.042919 4.522098 5.254189 4.318615 43 H 6.830374 5.623680 6.644680 8.319341 9.355850 44 H 7.183416 8.308061 3.708463 4.557871 6.825107 45 H 7.949744 6.655244 7.499986 9.294441 11.201736 46 H 5.631356 5.100071 4.219025 5.944179 9.440431 47 H 9.706780 8.492956 8.835904 10.724538 13.291411 48 H 7.931950 7.348892 6.309285 8.009165 11.863834 41 42 43 44 45 41 H 0.000000 42 H 6.042039 0.000000 43 H 10.463755 7.606391 0.000000 44 H 5.539900 4.166540 9.360662 0.000000 45 H 11.637185 9.364421 2.295304 10.334804 0.000000 46 H 8.426017 7.827643 4.765949 7.323164 4.294904 47 H 13.175534 11.236757 4.714733 11.497049 2.454855 48 H 10.459974 10.014468 6.315981 8.904433 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833758 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9416176375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8995003574 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.77D-15 for 583. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2762 1527. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2232. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2900 1143. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 4 cycles NFock= 4 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 0.000000586 -0.000003560 -0.000002291 2 9 0.000000370 -0.000002250 -0.000000347 3 9 -0.000000406 0.000001994 0.000000432 4 8 -0.000000166 0.000001692 0.000000641 5 7 0.000000149 -0.000000855 0.000003267 6 7 0.000000017 -0.000000517 -0.000001625 7 7 0.000000084 0.000000627 0.000004185 8 7 0.000000350 -0.000000727 0.000005711 9 7 -0.000000354 0.000001919 -0.000000551 10 6 -0.000000151 0.000000194 0.000000184 11 6 0.000000045 -0.000000481 -0.000001875 12 6 0.000000294 -0.000001362 0.000001500 13 6 -0.000000131 0.000000654 0.000000293 14 6 -0.000000289 0.000001212 -0.000002974 15 6 0.000000126 -0.000001061 -0.000001837 16 6 0.000000235 -0.000000549 -0.000000106 17 6 -0.000000422 0.000002381 0.000000549 18 6 0.000000421 -0.000001489 -0.000001665 19 6 -0.000000105 -0.000000164 -0.000000031 20 6 -0.000000440 0.000002857 0.000000645 21 6 0.000000345 -0.000001642 0.000004138 22 6 0.000000480 -0.000003164 -0.000002239 23 6 -0.000000183 0.000001556 0.000000466 24 6 0.000000030 -0.000000826 -0.000001586 25 6 -0.000000081 0.000000489 0.000005430 26 6 0.000000198 -0.000001747 -0.000002058 27 6 -0.000000153 0.000000859 -0.000000738 28 6 0.000000169 -0.000001070 -0.000001844 29 6 -0.000000301 0.000001615 -0.000000531 30 6 -0.000000131 0.000000595 -0.000000980 31 6 -0.000000239 0.000001346 -0.000000777 32 1 0.000000180 -0.000001413 -0.000002139 33 1 0.000000305 -0.000001462 0.000001577 34 1 0.000000464 -0.000002507 0.000001093 35 1 -0.000000419 0.000002167 -0.000002724 36 1 -0.000000363 0.000001733 -0.000003042 37 1 -0.000000202 0.000000697 -0.000004427 38 1 -0.000000301 0.000001755 0.000001902 39 1 -0.000000610 0.000003359 0.000000787 40 1 0.000000216 -0.000001157 -0.000000168 41 1 -0.000000698 0.000004191 0.000000944 42 1 0.000000569 -0.000002833 0.000003725 43 1 0.000000706 -0.000004348 -0.000002308 44 1 -0.000000164 0.000001624 0.000006556 45 1 0.000000495 -0.000003079 -0.000002589 46 1 -0.000000288 0.000001667 -0.000000461 47 1 0.000000270 -0.000001837 -0.000002129 48 1 -0.000000505 0.000002918 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006556 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000042 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= 5.00D-12 DEPred=-1.97D-11 R=-2.54D-01 Trust test=-2.54D-01 RLast= 4.02D-05 DXMaxT set to 6.31D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00170 0.00321 0.00360 0.00546 0.00577 Eigenvalues --- 0.00764 0.00931 0.01174 0.01391 0.01495 Eigenvalues --- 0.01649 0.01823 0.01904 0.02087 0.02101 Eigenvalues --- 0.02150 0.02158 0.02162 0.02193 0.02199 Eigenvalues --- 0.02207 0.02213 0.02216 0.02226 0.02247 Eigenvalues --- 0.02254 0.02276 0.02287 0.02303 0.02451 Eigenvalues --- 0.02462 0.02508 0.02706 0.03114 0.03875 Eigenvalues --- 0.04917 0.05027 0.05312 0.05542 0.05611 Eigenvalues --- 0.05692 0.05985 0.06471 0.06531 0.06846 Eigenvalues --- 0.07624 0.08236 0.08439 0.09311 0.12627 Eigenvalues --- 0.14735 0.14973 0.15557 0.15930 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16017 Eigenvalues --- 0.16031 0.16085 0.16176 0.16314 0.17234 Eigenvalues --- 0.17505 0.19309 0.19784 0.21934 0.22276 Eigenvalues --- 0.22738 0.23001 0.23290 0.23804 0.24010 Eigenvalues --- 0.24150 0.24685 0.24704 0.24956 0.25019 Eigenvalues --- 0.25187 0.25425 0.25880 0.26570 0.27468 Eigenvalues --- 0.27923 0.28839 0.29386 0.30530 0.31764 Eigenvalues --- 0.32413 0.32776 0.33566 0.34394 0.34513 Eigenvalues --- 0.34535 0.34604 0.34663 0.34859 0.35090 Eigenvalues --- 0.35428 0.35491 0.35506 0.35576 0.35657 Eigenvalues --- 0.35719 0.35741 0.36012 0.36084 0.36190 Eigenvalues --- 0.36354 0.40443 0.41289 0.41970 0.42691 Eigenvalues --- 0.42984 0.43462 0.44430 0.45639 0.46222 Eigenvalues --- 0.46508 0.46828 0.47427 0.47656 0.47825 Eigenvalues --- 0.47900 0.48890 0.49642 0.49957 0.51869 Eigenvalues --- 0.52784 0.53638 0.54694 0.56368 0.61189 Eigenvalues --- 0.64723 0.65081 1.28795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.40134087D-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: 0.64651 0.35349 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000569 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 -0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 -0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 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0.00000 0.00000 1.92756 A55 2.14144 0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21416 -0.00000 0.00000 -0.00000 0.00000 2.21416 A57 1.92096 0.00000 -0.00000 0.00000 0.00000 1.92096 A58 2.11087 -0.00000 0.00000 -0.00000 0.00000 2.11087 A59 2.25126 -0.00000 -0.00000 0.00000 -0.00000 2.25126 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08399 -0.00000 -0.00000 -0.00000 -0.00000 2.08399 A62 2.13095 -0.00000 -0.00000 -0.00000 -0.00000 2.13095 A63 2.12093 -0.00000 -0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 0.00000 -0.00000 0.00000 0.00000 2.08475 A65 2.07750 -0.00000 0.00000 -0.00000 0.00000 2.07750 A66 2.00264 -0.00000 0.00000 -0.00000 -0.00000 2.00264 A67 2.12366 0.00000 -0.00000 0.00000 0.00000 2.12366 A68 2.15687 -0.00000 0.00000 -0.00000 -0.00000 2.15687 A69 2.10724 0.00000 -0.00000 0.00000 0.00000 2.10724 A70 2.10180 0.00000 -0.00000 0.00000 -0.00000 2.10180 A71 2.07407 -0.00000 0.00000 -0.00000 -0.00000 2.07407 A72 2.10749 0.00000 -0.00000 0.00000 0.00000 2.10749 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3.14001 D116 0.00044 -0.00000 -0.00000 0.00000 -0.00000 0.00044 D117 -0.00111 -0.00000 -0.00000 0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 -0.00000 0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 -0.00000 0.00000 0.00000 3.13379 D120 -0.00495 -0.00000 -0.00000 0.00000 0.00000 -0.00495 D121 0.00321 -0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 -0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 -0.00000 -0.00000 0.00000 -0.00000 -0.00165 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 0.000006 0.000004 NO Predicted change in Energy=-4.567065D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763098 -1.701492 2.596169 2 9 0 -3.549695 -0.999445 1.766631 3 9 0 -6.991889 -0.956784 -1.398855 4 8 0 -0.814836 0.236371 -1.265748 5 7 0 -2.119033 2.019098 0.700651 6 7 0 1.555730 -1.052755 0.249880 7 7 0 -1.848833 2.725737 -0.421626 8 7 0 -3.658607 3.572132 0.623580 9 7 0 8.633011 0.990565 -1.670402 10 6 0 -1.514119 -0.222416 -0.134659 11 6 0 -0.878738 -1.580935 0.288735 12 6 0 -1.367034 0.817476 1.003927 13 6 0 -2.998757 -0.433016 -0.467689 14 6 0 -0.818923 -2.561879 -0.886689 15 6 0 0.489456 -1.408513 0.897780 16 6 0 -3.943050 -0.805886 0.487403 17 6 0 -3.470912 -0.247656 -1.767039 18 6 0 2.658963 -0.984339 1.074870 19 6 0 -5.286156 -0.988169 0.208268 20 6 0 -4.810080 -0.419939 -2.100254 21 6 0 -3.203606 2.529738 1.300548 22 6 0 2.417504 -1.300497 2.383250 23 6 0 -5.695425 -0.787291 -1.100571 24 6 0 3.954001 -0.573999 0.498481 25 6 0 -2.799163 3.644570 -0.421938 26 6 0 5.152194 -0.726522 1.207387 27 6 0 3.990399 -0.017042 -0.785749 28 6 0 6.357602 -0.323758 0.655625 29 6 0 5.190415 0.387223 -1.349073 30 6 0 6.379638 0.236243 -0.627200 31 6 0 7.625822 0.653134 -1.204263 32 1 0 -1.530269 -1.997730 1.061558 33 1 0 -0.312861 1.081528 1.107307 34 1 0 -1.734975 0.429344 1.952550 35 1 0 -0.160238 -2.178842 -1.666878 36 1 0 -1.815054 -2.714619 -1.308697 37 1 0 -0.436402 -3.527122 -0.546858 38 1 0 -1.012599 1.183204 -1.366179 39 1 0 -2.758077 0.033005 -2.532503 40 1 0 -5.983072 -1.274470 0.985452 41 1 0 -5.163994 -0.273613 -3.113403 42 1 0 -3.612927 2.120605 2.212781 43 1 0 3.102411 -1.307328 3.218119 44 1 0 -2.866826 4.390554 -1.200535 45 1 0 5.152724 -1.174159 2.194933 46 1 0 3.064098 0.097026 -1.336063 47 1 0 7.280624 -0.446639 1.210518 48 1 0 5.210062 0.820117 -2.342761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447605 0.000000 3 F 8.755263 4.676625 0.000000 4 O 4.599956 4.266383 6.292640 0.000000 5 N 5.073702 3.506382 6.083463 2.957324 0.000000 6 N 2.560116 5.326231 8.705706 3.094924 4.810754 7 N 5.960674 4.643101 6.400544 2.824647 1.353460 8 N 7.159169 4.713571 5.975960 4.773248 2.188183 9 N 9.348066 12.813729 15.748124 9.486536 11.058310 10 C 3.851079 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107461 6.372451 2.392301 3.829914 12 C 3.663045 2.940566 6.368701 2.407079 1.449611 13 C 5.014759 2.369928 4.133583 2.419605 2.855135 14 C 3.920888 4.115632 6.398762 2.823811 5.019490 15 C 1.745062 4.151744 7.838948 3.014577 4.311797 16 C 5.234198 1.352264 3.588337 3.734376 3.369429 17 C 6.251245 3.613616 3.610499 2.745963 3.613204 18 C 2.534357 6.247095 9.962882 4.363016 5.655963 19 C 6.542506 2.333222 2.343790 4.864661 4.395084 20 C 7.399938 4.108187 2.353817 4.133899 4.586470 21 C 5.942784 3.576611 5.813235 4.189466 1.340495 22 C 1.715573 6.006523 10.146878 5.111279 5.867795 23 C 7.497611 3.587481 1.341089 4.989521 4.889867 24 C 3.981633 7.621986 11.115706 5.148885 6.606570 25 C 7.097820 5.188450 6.301251 4.033037 2.089245 26 C 4.705682 8.724111 12.422732 6.530620 7.788835 27 C 4.968925 8.020772 11.039460 4.835794 6.609116 28 C 6.079665 9.992268 13.521483 7.446427 8.794563 29 C 6.287193 9.381897 12.256320 6.007724 7.764819 30 C 6.759470 10.288294 13.446803 7.222755 8.784598 31 C 8.190514 11.681156 14.707385 8.451164 10.022811 32 H 2.775305 2.360462 6.080008 3.304452 4.075758 33 H 3.334606 3.904132 7.419230 2.568590 2.075250 34 H 3.345905 2.317156 6.386580 3.352810 2.059629 35 H 4.387936 4.966727 6.945266 2.534296 5.202381 36 H 4.787616 3.925359 5.467882 3.116188 5.151501 37 H 3.827577 4.629684 7.092739 3.850181 5.928581 38 H 5.212943 4.584246 6.350789 0.972465 2.488916 39 H 6.458362 4.491678 4.493329 2.328565 3.847886 40 H 6.948926 2.570449 2.608363 5.836198 5.085224 41 H 8.352752 5.191101 2.597614 4.752798 5.392154 42 H 5.822800 3.152421 5.825085 4.845597 2.128041 43 H 2.452462 6.815579 11.105594 6.150845 6.683280 44 H 8.043901 6.190515 6.756441 4.633805 3.130097 45 H 4.439356 8.714704 12.667052 7.041142 8.081350 46 H 4.898134 7.387234 10.111248 3.882073 5.891300 47 H 6.780326 10.858667 14.518047 8.493225 9.731052 48 H 7.108236 9.845367 12.366727 6.148179 8.025929 6 7 8 9 10 6 N 0.000000 7 N 5.130202 0.000000 8 N 6.979867 2.254800 0.000000 9 N 7.612526 10.697631 12.767565 0.000000 10 C 3.203327 2.980938 4.424065 10.334122 0.000000 11 C 2.491409 4.471366 5.864630 10.046104 1.558379 12 C 3.550901 2.430184 3.603346 10.352917 1.548996 13 C 4.652132 3.361870 4.203271 11.780116 1.536037 14 C 3.034505 5.407021 6.926096 10.127839 2.553807 15 C 1.297412 4.929549 6.487561 8.869534 2.546973 16 C 5.509441 4.205288 4.389362 12.885677 2.574316 17 C 5.475698 3.644494 4.510107 12.167476 2.548399 18 C 1.379280 6.026972 7.802358 6.864839 4.411134 19 C 6.842317 5.099515 4.859809 14.184076 3.864225 20 C 6.815213 4.634873 4.968078 13.523720 3.842647 21 C 6.048920 2.199934 1.323592 12.300451 3.533913 22 C 2.314152 6.502271 7.984866 7.766183 4.791638 23 C 7.380612 5.253437 5.111350 14.449552 4.328439 24 C 2.458194 6.738527 8.669363 5.389346 5.515870 25 C 6.440597 1.321886 1.355359 11.802416 4.085028 26 C 3.736014 7.974093 9.820869 4.831786 6.818720 27 C 2.841275 6.461583 8.565960 4.832362 5.546695 28 C 4.873812 8.820741 10.747252 3.509321 7.911941 29 C 4.223876 7.475281 9.609381 3.509806 6.840851 30 C 5.069603 8.599277 10.651712 2.595181 7.922397 31 C 6.470750 9.730225 11.798300 1.159990 9.243871 32 H 3.327940 4.961094 5.978713 10.940099 2.140779 33 H 2.963439 2.720344 4.198942 9.367634 2.164664 34 H 3.990544 3.305011 3.917096 10.997086 2.197729 35 H 2.808306 5.334501 7.110449 9.346999 2.829892 36 H 4.068555 5.512306 6.830493 11.091496 2.771282 37 H 3.275038 6.411621 7.883650 10.194415 3.500351 38 H 3.769280 1.992706 4.082582 9.652329 1.934924 39 H 5.246853 3.540244 4.826721 11.463727 2.713361 40 H 7.577846 5.922285 5.387360 15.027103 4.725781 41 H 7.554695 5.218434 5.569649 13.929743 4.711382 42 H 6.374810 3.227741 2.152807 12.896476 3.924948 43 H 3.356706 7.350386 8.732246 7.730815 5.807797 44 H 7.161865 2.101101 2.150378 12.001123 4.923962 45 H 4.091007 8.430740 10.130942 5.633759 7.125982 46 H 2.472325 5.646522 7.817374 5.650043 4.743995 47 H 5.836490 9.801778 11.668839 3.492021 8.899848 48 H 4.856293 7.559771 9.748130 3.492521 7.153824 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528222 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900492 3.870882 2.495283 0.000000 16 C 3.167045 3.088359 1.393887 3.838204 4.492068 17 C 3.566960 3.638552 1.394847 3.628179 4.912571 18 C 3.672774 4.411375 5.890097 4.293255 2.217667 19 C 4.447828 4.387818 2.448940 4.861241 5.831793 20 C 4.744537 4.798094 2.438510 4.689348 6.168514 21 C 4.829741 2.528403 3.456377 6.032850 5.413941 22 C 3.915463 4.550942 6.181930 4.770540 2.436321 23 C 5.075482 5.073377 2.792502 5.193764 6.529324 24 C 4.940980 5.523142 7.020984 5.352679 3.585935 25 C 5.612396 3.475132 4.082725 6.531260 6.171736 26 C 6.160039 6.702661 8.326465 6.588469 4.722509 27 C 5.225780 5.709768 7.008745 5.442056 4.126387 28 C 7.353891 7.816248 9.424183 7.674010 5.972476 29 C 6.587161 6.980105 8.277208 6.709929 5.511083 30 C 7.538242 7.937842 9.403597 7.727620 6.302780 31 C 8.918949 9.261456 10.705323 9.041619 7.719889 32 H 1.093373 2.820523 2.635030 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184081 2.624485 34 H 2.746387 1.088997 2.863279 4.224671 3.072191 35 H 2.167524 4.191357 3.541631 1.090540 2.755536 36 H 2.171110 4.245545 2.704470 1.092564 3.447494 37 H 2.163683 4.706011 4.018136 1.092475 2.726296 38 H 3.224457 2.424208 2.713720 3.780617 3.754821 39 H 3.754478 3.880301 2.130390 3.633517 4.938754 40 H 5.160771 5.067977 3.424295 5.641876 6.474510 41 H 5.625571 5.706118 3.422494 5.392036 7.024178 42 H 4.987898 2.864176 3.752746 6.272067 5.568972 43 H 4.950323 5.421566 7.181494 5.813795 3.495962 44 H 6.467542 4.458241 4.880707 7.254566 7.021164 45 H 6.338580 6.920430 8.607293 6.861686 4.845988 46 H 4.582738 5.062562 6.147620 4.727533 3.726324 47 H 8.289240 8.742005 10.415481 8.629901 6.866074 48 H 7.054311 7.379601 8.512987 7.064467 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630501 6.796654 0.000000 19 C 1.383863 2.783039 7.992242 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512033 4.146741 6.838815 4.231520 4.779834 22 C 6.655488 7.280578 1.367523 8.010898 8.550741 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900463 7.769711 1.475712 9.253987 9.142554 25 C 4.684222 4.172525 7.311524 5.295711 4.835366 26 C 9.124041 9.134247 2.510026 10.489321 10.501494 27 C 8.073587 7.529095 2.484007 9.380066 8.907227 28 C 10.313301 10.122982 3.780484 11.671275 11.503097 29 C 9.392356 8.694616 3.763632 10.680616 10.061098 30 C 10.434858 9.928077 4.269693 11.759589 11.305320 31 C 11.782583 11.147449 5.704861 13.092299 12.514230 32 H 2.751664 3.850950 4.310082 3.981709 4.821166 33 H 4.138222 4.472345 3.619475 5.461280 5.724319 34 H 2.923703 4.160186 4.698459 4.202707 5.157788 35 H 4.564603 3.834067 4.109977 5.586493 4.990249 36 H 3.376034 3.006302 5.356500 4.162975 3.855166 37 H 4.557565 4.631629 4.321693 5.525994 5.585399 38 H 3.997473 2.872515 4.912976 5.045496 4.186859 39 H 3.350781 1.082977 6.587295 3.865980 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409943 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413248 4.633335 7.090284 4.059833 5.146825 43 H 7.572765 8.317648 2.212349 8.917911 9.574971 44 H 5.568697 4.711564 8.037493 6.063707 5.265603 45 H 9.261986 9.535341 2.740331 10.627872 10.875429 46 H 7.296603 6.558270 2.673216 8.560920 7.928047 47 H 11.252680 11.158000 4.654811 12.618309 12.535831 48 H 9.717673 8.765323 4.630806 10.952088 10.099495 21 22 23 24 25 21 C 0.000000 22 C 6.887657 0.000000 23 C 4.793455 8.844208 0.000000 24 C 7.842693 2.537909 9.783348 0.000000 25 C 2.091263 7.715983 5.337627 8.015530 0.000000 26 C 8.968350 3.031605 11.090591 1.400527 9.218743 27 C 7.911538 3.763485 9.721501 1.400276 7.722559 28 C 9.998753 4.411698 12.189116 2.421695 10.037685 29 C 9.059274 4.946481 10.951838 2.422008 8.677745 30 C 10.040662 5.207964 12.127607 2.794166 9.793325 31 C 11.272631 6.619176 13.399298 4.229356 10.873869 32 H 4.832715 4.221127 4.846493 5.693969 5.970461 33 H 3.238991 3.841480 6.110581 4.617093 3.884517 34 H 2.644549 4.518953 5.146543 5.956968 4.136227 35 H 6.343377 4.880552 5.735452 4.918462 6.513519 36 H 6.019927 5.791784 4.337649 6.413279 6.495699 37 H 6.910563 4.657056 5.955720 5.393451 7.551914 38 H 3.704740 5.656201 5.087460 5.588546 3.184608 39 H 4.596134 7.261509 3.369173 7.389677 4.183249 40 H 4.721941 8.516114 2.161383 9.973627 6.026191 41 H 5.584341 9.420552 2.144243 9.811920 5.309290 42 H 1.080325 6.935351 4.875547 8.213289 3.150623 43 H 7.626664 1.079884 9.814451 2.942688 8.520557 44 H 3.135518 8.553112 5.900935 8.605645 1.080409 45 H 9.184064 2.744604 11.344265 2.162193 9.659228 46 H 7.221767 4.025475 8.807197 2.146568 6.913648 47 H 10.898899 5.074870 13.184651 3.404355 11.000228 48 H 9.326644 5.884774 11.093081 3.404982 8.707168 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803862 6.149264 8.073751 7.527731 8.391017 33 H 5.757246 4.827895 6.831831 6.066458 6.965096 34 H 7.023133 6.362190 8.230370 7.672257 8.517003 35 H 6.212291 4.762096 7.163630 5.942658 7.048656 36 H 7.669794 6.422903 8.738826 7.661570 8.736418 37 H 6.492545 5.654582 7.606970 6.901211 7.786384 38 H 6.948019 5.177594 7.789640 6.253900 7.489192 39 H 8.782713 6.971054 9.663697 8.043912 9.336451 40 H 11.150948 10.207273 12.381635 11.535079 12.558643 41 H 11.193663 9.449165 12.122510 10.524417 11.819332 42 H 9.270614 8.448152 10.383212 9.653509 10.557824 43 H 2.929503 4.299340 4.257940 5.300048 5.282926 44 H 9.812606 8.162137 10.524265 8.998215 10.153035 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279466 3.311495 0.000000 34 H 9.881299 2.593541 1.778255 0.000000 35 H 8.298001 3.058455 4.283620 4.731035 0.000000 36 H 10.024111 2.492617 4.743879 4.530634 1.775885 37 H 9.105282 2.474386 4.898079 4.856640 1.774421 38 H 8.656183 4.034876 2.572568 3.479094 3.481420 39 H 10.486856 4.306817 4.508514 4.617307 3.519992 40 H 13.918064 4.511802 6.141406 4.678097 6.462054 41 H 12.964685 5.797140 6.571475 6.157613 5.546161 42 H 11.838037 4.756412 3.632105 2.540627 6.742259 43 H 6.622848 5.156465 4.671857 5.293203 5.938654 44 H 11.138402 6.907504 4.774780 5.187892 7.120397 45 H 4.583638 6.828265 6.011961 7.076042 6.644587 46 H 4.597385 5.589705 4.282891 5.827223 3.960475 47 H 2.675786 8.947620 7.746416 9.088399 8.163722 48 H 2.675810 8.059882 6.517206 8.175325 6.187947 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979983 4.815647 0.000000 39 H 3.152212 4.691212 2.393734 0.000000 40 H 4.970868 6.179641 6.022950 4.948342 0.000000 41 H 4.520053 6.286700 4.733834 2.493972 4.298048 42 H 6.246002 7.042921 4.522099 5.254195 4.318618 43 H 6.830373 5.623677 6.644686 8.319343 9.355848 44 H 7.183412 8.308059 3.708462 4.557872 6.825103 45 H 7.949740 6.655237 7.499993 9.294443 11.201735 46 H 5.631361 5.100078 4.219023 5.944182 9.440431 47 H 9.706778 8.492952 8.835910 10.724541 13.291411 48 H 7.931954 7.348898 6.309283 8.009169 11.863833 41 42 43 44 45 41 H 0.000000 42 H 6.042046 0.000000 43 H 10.463756 7.606391 0.000000 44 H 5.539900 4.166540 9.360671 0.000000 45 H 11.637185 9.364423 2.295306 10.334816 0.000000 46 H 8.426020 7.827632 4.765948 7.323156 4.294904 47 H 13.175536 11.236757 4.714733 11.497059 2.454855 48 H 10.459979 10.014457 6.315980 8.904427 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833758 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9415205155 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8994032385 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 122. 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 233. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2401 909. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 2 cycles NFock= 2 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 0.000000543 -0.000003432 -0.000002294 2 9 0.000000377 -0.000002278 -0.000000377 3 9 -0.000000375 0.000001998 0.000000440 4 8 -0.000000236 0.000001682 0.000000590 5 7 0.000000136 -0.000000880 0.000003290 6 7 0.000000103 -0.000000418 -0.000001631 7 7 0.000000094 0.000000648 0.000004117 8 7 0.000000305 -0.000000850 0.000005627 9 7 -0.000000360 0.000001911 -0.000000564 10 6 -0.000000086 0.000000170 0.000000169 11 6 0.000000036 -0.000000440 -0.000001805 12 6 0.000000283 -0.000001337 0.000001486 13 6 -0.000000117 0.000000665 0.000000230 14 6 -0.000000274 0.000001158 -0.000003042 15 6 0.000000058 -0.000001279 -0.000001795 16 6 0.000000201 -0.000000536 -0.000000003 17 6 -0.000000448 0.000002398 0.000000543 18 6 0.000000436 -0.000001521 -0.000001659 19 6 -0.000000068 -0.000000187 -0.000000020 20 6 -0.000000428 0.000002879 0.000000670 21 6 0.000000295 -0.000001629 0.000004131 22 6 0.000000484 -0.000003161 -0.000002260 23 6 -0.000000217 0.000001565 0.000000413 24 6 0.000000028 -0.000000816 -0.000001568 25 6 -0.000000013 0.000000604 0.000005574 26 6 0.000000182 -0.000001706 -0.000002049 27 6 -0.000000155 0.000000832 -0.000000749 28 6 0.000000139 -0.000001048 -0.000001730 29 6 -0.000000332 0.000001547 -0.000000579 30 6 -0.000000127 0.000000607 -0.000001024 31 6 -0.000000197 0.000001359 -0.000000776 32 1 0.000000201 -0.000001392 -0.000002129 33 1 0.000000322 -0.000001489 0.000001596 34 1 0.000000444 -0.000002547 0.000001098 35 1 -0.000000430 0.000002160 -0.000002711 36 1 -0.000000365 0.000001731 -0.000003039 37 1 -0.000000209 0.000000696 -0.000004419 38 1 -0.000000289 0.000001799 0.000001889 39 1 -0.000000564 0.000003385 0.000000806 40 1 0.000000214 -0.000001173 -0.000000171 41 1 -0.000000710 0.000004207 0.000000953 42 1 0.000000555 -0.000002849 0.000003717 43 1 0.000000701 -0.000004326 -0.000002313 44 1 -0.000000138 0.000001623 0.000006556 45 1 0.000000487 -0.000003028 -0.000002574 46 1 -0.000000273 0.000001619 -0.000000478 47 1 0.000000277 -0.000001792 -0.000002116 48 1 -0.000000490 0.000002871 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006556 RMS 0.000001799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000072 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= 3.55D-11 DEPred=-4.57D-12 R=-7.77D+00 Trust test=-7.77D+00 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00134 0.00313 0.00331 0.00538 0.00658 Eigenvalues --- 0.00808 0.00918 0.01255 0.01406 0.01499 Eigenvalues --- 0.01639 0.01822 0.01908 0.02080 0.02101 Eigenvalues --- 0.02152 0.02159 0.02166 0.02194 0.02198 Eigenvalues --- 0.02209 0.02214 0.02217 0.02225 0.02249 Eigenvalues --- 0.02255 0.02278 0.02287 0.02305 0.02446 Eigenvalues --- 0.02466 0.02509 0.02710 0.03068 0.03876 Eigenvalues --- 0.04919 0.05097 0.05289 0.05544 0.05612 Eigenvalues --- 0.05694 0.05937 0.06456 0.06523 0.06941 Eigenvalues --- 0.07599 0.08362 0.08494 0.09304 0.12683 Eigenvalues --- 0.14667 0.15287 0.15673 0.15934 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16023 Eigenvalues --- 0.16033 0.16076 0.16203 0.16343 0.17221 Eigenvalues --- 0.17570 0.19268 0.19789 0.21946 0.22234 Eigenvalues --- 0.22691 0.22912 0.23296 0.23837 0.24070 Eigenvalues --- 0.24179 0.24677 0.24720 0.25011 0.25105 Eigenvalues --- 0.25189 0.25447 0.25860 0.26621 0.27353 Eigenvalues --- 0.27944 0.28859 0.29408 0.30783 0.31781 Eigenvalues --- 0.32373 0.32973 0.33688 0.34512 0.34532 Eigenvalues --- 0.34560 0.34598 0.34710 0.34891 0.35057 Eigenvalues --- 0.35487 0.35496 0.35527 0.35580 0.35647 Eigenvalues --- 0.35723 0.35781 0.36023 0.36126 0.36227 Eigenvalues --- 0.36375 0.40451 0.41471 0.41974 0.42708 Eigenvalues --- 0.43061 0.43497 0.44334 0.45566 0.46444 Eigenvalues --- 0.46572 0.46825 0.47597 0.47644 0.47833 Eigenvalues --- 0.48052 0.48786 0.49503 0.49928 0.52218 Eigenvalues --- 0.52770 0.53660 0.54753 0.56428 0.61346 Eigenvalues --- 0.64964 0.65537 1.29235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.41447718D-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: 0.29298 0.70702 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000728 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 3.29769 -0.00000 -0.00000 0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 -0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 -0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 -0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 -0.00000 0.00000 -0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 -0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 -0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 -0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 -0.00000 0.00000 0.00000 2.94491 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 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84880 -0.00000 -0.00000 0.00000 -0.00000 2.84880 R21 2.06618 0.00000 -0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 -0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 -0.00000 0.00000 -0.00000 2.64436 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 -0.00000 0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 -0.00000 0.00000 -0.00000 0.00000 1.87496 A3 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 -0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 -0.00000 -0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 0.00000 -0.00000 0.00000 1.87558 A10 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90167 A11 1.92928 -0.00000 -0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91077 0.00000 0.00000 -0.00000 0.00000 1.91077 A14 1.92111 -0.00000 -0.00000 -0.00000 -0.00000 1.92110 A15 1.94509 0.00000 0.00000 -0.00000 0.00000 1.94509 A16 1.96070 -0.00000 -0.00000 -0.00000 -0.00000 1.96070 A17 1.85604 -0.00000 -0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 -0.00000 0.00000 0.00000 1.87429 A21 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 -0.00000 0.00000 -0.00000 0.00000 1.87802 A24 1.90042 0.00000 0.00000 -0.00000 0.00000 1.90042 A25 1.94867 -0.00000 -0.00000 0.00000 -0.00000 1.94867 A26 1.90709 0.00000 -0.00000 0.00000 0.00000 1.90709 A27 2.14468 -0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 -0.00000 -0.00000 0.00000 0.00000 2.10705 A29 2.03143 0.00000 0.00000 -0.00000 0.00000 2.03143 A30 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91847 0.00000 -0.00000 0.00000 0.00000 1.91847 A33 1.90018 -0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 -0.00000 0.00000 -0.00000 1.89217 A36 1.98579 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0.00100 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14001 0.00000 -0.00000 0.00000 0.00000 3.14001 D116 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 -0.00000 0.00000 0.00000 -3.13985 D119 3.13379 0.00000 -0.00000 0.00000 -0.00000 3.13379 D120 -0.00495 0.00000 -0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.900430D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763099 -1.701482 2.596172 2 9 0 -3.549697 -0.999453 1.766629 3 9 0 -6.991886 -0.956786 -1.398863 4 8 0 -0.814835 0.236377 -1.265742 5 7 0 -2.119039 2.019098 0.700657 6 7 0 1.555731 -1.052753 0.249882 7 7 0 -1.848834 2.725742 -0.421617 8 7 0 -3.658619 3.572126 0.623579 9 7 0 8.633014 0.990550 -1.670412 10 6 0 -1.514120 -0.222414 -0.134656 11 6 0 -0.878737 -1.580931 0.288738 12 6 0 -1.367039 0.817477 1.003933 13 6 0 -2.998756 -0.433015 -0.467689 14 6 0 -0.818921 -2.561875 -0.886687 15 6 0 0.489457 -1.408509 0.897782 16 6 0 -3.943050 -0.805890 0.487401 17 6 0 -3.470909 -0.247651 -1.767039 18 6 0 2.658965 -0.984335 1.074871 19 6 0 -5.286156 -0.988174 0.208262 20 6 0 -4.810077 -0.419935 -2.100257 21 6 0 -3.203618 2.529732 1.300547 22 6 0 2.417505 -1.300488 2.383253 23 6 0 -5.695423 -0.787292 -1.100576 24 6 0 3.954003 -0.573998 0.498480 25 6 0 -2.799169 3.644570 -0.421933 26 6 0 5.152196 -0.726520 1.207387 27 6 0 3.990402 -0.017046 -0.785752 28 6 0 6.357604 -0.323760 0.655622 29 6 0 5.190418 0.387214 -1.349078 30 6 0 6.379641 0.236236 -0.627205 31 6 0 7.625825 0.653122 -1.204270 32 1 0 -1.530267 -1.997728 1.061560 33 1 0 -0.312867 1.081530 1.107315 34 1 0 -1.734982 0.429342 1.952554 35 1 0 -0.160236 -2.178836 -1.666876 36 1 0 -1.815051 -2.714617 -1.308694 37 1 0 -0.436398 -3.527117 -0.546857 38 1 0 -1.012598 1.183210 -1.366172 39 1 0 -2.758074 0.033014 -2.532501 40 1 0 -5.983072 -1.274479 0.985444 41 1 0 -5.163990 -0.273606 -3.113405 42 1 0 -3.612944 2.120594 2.212776 43 1 0 3.102412 -1.307316 3.218122 44 1 0 -2.866829 4.390556 -1.200528 45 1 0 5.152726 -1.174153 2.194934 46 1 0 3.064101 0.097021 -1.336066 47 1 0 7.280626 -0.446641 1.210516 48 1 0 5.210065 0.820104 -2.342767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447606 0.000000 3 F 8.755266 4.676626 0.000000 4 O 4.599952 4.266383 6.292641 0.000000 5 N 5.073698 3.506384 6.083462 2.957324 0.000000 6 N 2.560116 5.326233 8.705707 3.094924 4.810759 7 N 5.960667 4.643105 6.400547 2.824648 1.353460 8 N 7.159166 4.713572 5.975950 4.773245 2.188183 9 N 9.348066 12.813735 15.748123 9.486537 11.058324 10 C 3.851077 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107460 6.372452 2.392301 3.829914 12 C 3.663041 2.940567 6.368700 2.407079 1.449611 13 C 5.014759 2.369929 4.133583 2.419605 2.855135 14 C 3.920889 4.115627 6.398761 2.823812 5.019490 15 C 1.745062 4.151745 7.838949 3.014575 4.311797 16 C 5.234199 1.352264 3.588337 3.734376 3.369430 17 C 6.251245 3.613616 3.610499 2.745963 3.613201 18 C 2.534357 6.247098 9.962883 4.363014 5.655967 19 C 6.542508 2.333222 2.343790 4.864661 4.395084 20 C 7.399939 4.108187 2.353817 4.133899 4.586468 21 C 5.942782 3.576611 5.813225 4.189463 1.340496 22 C 1.715573 6.006525 10.146880 5.111276 5.867795 23 C 7.497613 3.587481 1.341089 4.989521 4.889866 24 C 3.981633 7.621990 11.115707 5.148884 6.606577 25 C 7.097815 5.188453 6.301250 4.033035 2.089245 26 C 4.705682 8.724115 12.422732 6.530619 7.788841 27 C 4.968925 8.020776 11.039459 4.835794 6.609127 28 C 6.079666 9.992272 13.521484 7.446427 8.794571 29 C 6.287193 9.381902 12.256319 6.007725 7.764832 30 C 6.759471 10.288299 13.446802 7.222756 8.784609 31 C 8.190514 11.681161 14.707384 8.451165 10.022824 32 H 2.775306 2.360460 6.080011 3.304452 4.075757 33 H 3.334600 3.904133 7.419229 2.568591 2.075250 34 H 3.345903 2.317156 6.386579 3.352810 2.059629 35 H 4.387937 4.966723 6.945263 2.534298 5.202381 36 H 4.787618 3.925353 5.467881 3.116191 5.151501 37 H 3.827580 4.629680 7.092739 3.850182 5.928581 38 H 5.212937 4.584247 6.350790 0.972465 2.488915 39 H 6.458361 4.491678 4.493329 2.328565 3.847883 40 H 6.948929 2.570449 2.608363 5.836198 5.085225 41 H 8.352753 5.191101 2.597613 4.752798 5.392150 42 H 5.822801 3.152418 5.825071 4.845593 2.128041 43 H 2.452462 6.815582 11.105596 6.150841 6.683278 44 H 8.043895 6.190519 6.756441 4.633804 3.130097 45 H 4.439357 8.714707 12.667053 7.041140 8.081354 46 H 4.898134 7.387238 10.111247 3.882075 5.891312 47 H 6.780326 10.858672 14.518048 8.493224 9.731060 48 H 7.108236 9.845372 12.366725 6.148181 8.025944 6 7 8 9 10 6 N 0.000000 7 N 5.130204 0.000000 8 N 6.979871 2.254800 0.000000 9 N 7.612526 10.697641 12.767583 0.000000 10 C 3.203329 2.980939 4.424062 10.334126 0.000000 11 C 2.491409 4.471367 5.864628 10.046104 1.558379 12 C 3.550907 2.430183 3.603346 10.352929 1.548996 13 C 4.652133 3.361873 4.203266 11.780118 1.536037 14 C 3.034503 5.407023 6.926093 10.127834 2.553808 15 C 1.297412 4.929548 6.487561 8.869533 2.546973 16 C 5.509442 4.205292 4.389359 12.885680 2.574316 17 C 5.475698 3.644496 4.510098 12.167475 2.548399 18 C 1.379280 6.026972 7.802363 6.864839 4.411135 19 C 6.842318 5.099519 4.859804 14.184078 3.864225 20 C 6.815213 4.634876 4.968067 13.523718 3.842647 21 C 6.048926 2.199934 1.323592 12.300469 3.533910 22 C 2.314152 6.502267 7.984867 7.766183 4.791637 23 C 7.380613 5.253441 5.111341 14.449552 4.328439 24 C 2.458194 6.738530 8.669372 5.389346 5.515872 25 C 6.440600 1.321886 1.355359 11.802429 4.085027 26 C 3.736014 7.974094 9.820878 4.831786 6.818721 27 C 2.841275 6.461591 8.565973 4.832362 5.546698 28 C 4.873811 8.820744 10.747264 3.509321 7.911943 29 C 4.223876 7.475290 9.609396 3.509806 6.840855 30 C 5.069603 8.599285 10.651727 2.595181 7.922400 31 C 6.470750 9.730234 11.798317 1.159990 9.243875 32 H 3.327940 4.961095 5.978711 10.940098 2.140779 33 H 2.963447 2.720342 4.198944 9.367648 2.164664 34 H 3.990551 3.305011 3.917096 10.997099 2.197729 35 H 2.808304 5.334503 7.110445 9.346993 2.829892 36 H 4.068553 5.512309 6.830488 11.091491 2.771282 37 H 3.275034 6.411623 7.883647 10.194407 3.500352 38 H 3.769280 1.992706 4.082580 9.652332 1.934924 39 H 5.246853 3.540245 4.826711 11.463724 2.713361 40 H 7.577848 5.922290 5.387357 15.027106 4.725781 41 H 7.554695 5.218435 5.569636 13.929739 4.711382 42 H 6.374817 3.227741 2.152807 12.896497 3.924944 43 H 3.356706 7.350380 8.732247 7.730815 5.807796 44 H 7.161867 2.101101 2.150378 12.001135 4.923961 45 H 4.091007 8.430739 10.130949 5.633760 7.125983 46 H 2.472325 5.646532 7.817387 5.650042 4.743999 47 H 5.836490 9.801781 11.668850 3.492021 8.899849 48 H 4.856292 7.559783 9.748148 3.492520 7.153828 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075595 0.000000 15 C 1.507521 2.900493 3.870882 2.495283 0.000000 16 C 3.167044 3.088359 1.393887 3.838201 4.492069 17 C 3.566961 3.638550 1.394847 3.628181 4.912572 18 C 3.672774 4.411379 5.890098 4.293254 2.217667 19 C 4.447828 4.387818 2.448940 4.861238 5.831794 20 C 4.744538 4.798092 2.438510 4.689348 6.168515 21 C 4.829739 2.528403 3.456370 6.032846 5.413942 22 C 3.915464 4.550942 6.181931 4.770541 2.436321 23 C 5.075482 5.073376 2.792502 5.193762 6.529325 24 C 4.940980 5.523149 7.020985 5.352677 3.585935 25 C 5.612395 3.475132 4.082724 6.531259 6.171735 26 C 6.160039 6.702667 8.326466 6.588467 4.722509 27 C 5.225780 5.709778 7.008746 5.442051 4.126387 28 C 7.353891 7.816256 9.424184 7.674007 5.972476 29 C 6.587160 6.980116 8.277210 6.709925 5.511083 30 C 7.538242 7.937852 9.403599 7.727616 6.302779 31 C 8.918948 9.261467 10.705324 9.041614 7.719889 32 H 1.093373 2.820522 2.635031 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184082 2.624485 34 H 2.746387 1.088997 2.863278 4.224671 3.072193 35 H 2.167524 4.191358 3.541629 1.090540 2.755536 36 H 2.171110 4.245545 2.704469 1.092564 3.447494 37 H 2.163683 4.706011 4.018136 1.092475 2.726296 38 H 3.224457 2.424208 2.713721 3.780619 3.754818 39 H 3.754480 3.880300 2.130390 3.633520 4.938754 40 H 5.160770 5.067977 3.424295 5.641873 6.474511 41 H 5.625573 5.706117 3.422494 5.392038 7.024179 42 H 4.987895 2.864176 3.752737 6.272061 5.568974 43 H 4.950324 5.421565 7.181494 5.813796 3.495962 44 H 6.467541 4.458241 4.880707 7.254566 7.021162 45 H 6.338580 6.920434 8.607294 6.861685 4.845988 46 H 4.582737 5.062574 6.147622 4.727528 3.726323 47 H 8.289240 8.742012 10.415482 8.629898 6.866074 48 H 7.054311 7.379614 8.512988 7.064462 6.144266 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630503 6.796654 0.000000 19 C 1.383863 2.783039 7.992244 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512028 4.146731 6.838821 4.231513 4.779823 22 C 6.655490 7.280578 1.367523 8.010900 8.550741 23 C 2.364916 2.384082 8.635230 1.385969 1.384973 24 C 7.900465 7.769711 1.475712 9.253989 9.142553 25 C 4.684223 4.172521 7.311526 5.295712 4.835362 26 C 9.124044 9.134246 2.510025 10.489323 10.501494 27 C 8.073590 7.529094 2.484007 9.380068 8.907225 28 C 10.313303 10.122981 3.780484 11.671277 11.503096 29 C 9.392358 8.694615 3.763632 10.680618 10.061097 30 C 10.434861 9.928076 4.269693 11.759591 11.305318 31 C 11.782586 11.147448 5.704861 13.092301 12.514228 32 H 2.751665 3.850952 4.310082 3.981710 4.821169 33 H 4.138222 4.472345 3.619480 5.461280 5.724318 34 H 2.923703 4.160184 4.698466 4.202706 5.157786 35 H 4.564600 3.834066 4.109976 5.586490 4.990248 36 H 3.376030 3.006305 5.356499 4.162971 3.855168 37 H 4.557563 4.631631 4.321691 5.525992 5.585401 38 H 3.997474 2.872516 4.912974 5.045497 4.186860 39 H 3.350781 1.082977 6.587294 3.865980 2.145394 40 H 2.151584 3.865424 8.647369 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413239 4.633323 7.090293 4.059821 5.146811 43 H 7.572767 8.317648 2.212349 8.917913 9.574971 44 H 5.568699 4.711561 8.037493 6.063709 5.265600 45 H 9.261988 9.535340 2.740332 10.627874 10.875429 46 H 7.296605 6.558269 2.673216 8.560922 7.928046 47 H 11.252683 11.157999 4.654811 12.618311 12.535830 48 H 9.717676 8.765322 4.630806 10.952089 10.099492 21 22 23 24 25 21 C 0.000000 22 C 6.887660 0.000000 23 C 4.793446 8.844209 0.000000 24 C 7.842704 2.537909 9.783348 0.000000 25 C 2.091263 7.715980 5.337625 8.015536 0.000000 26 C 8.968360 3.031605 11.090591 1.400527 9.218748 27 C 7.911551 3.763485 9.721501 1.400276 7.722569 28 C 9.998766 4.411698 12.189116 2.421695 10.037692 29 C 9.059290 4.946481 10.951838 2.422008 8.677757 30 C 10.040677 5.207964 12.127607 2.794166 9.793336 31 C 11.272649 6.619177 13.399298 4.229356 10.873882 32 H 4.832712 4.221128 4.846495 5.693969 5.970460 33 H 3.238992 3.841479 6.110581 4.617102 3.884517 34 H 2.644549 4.518956 5.146542 5.956977 4.136227 35 H 6.343373 4.880552 5.735450 4.918459 6.513518 36 H 6.019921 5.791785 4.337647 6.413277 6.495698 37 H 6.910559 4.657057 5.955720 5.393446 7.551913 38 H 3.704737 5.656196 5.087462 5.588545 3.184606 39 H 4.596125 7.261507 3.369173 7.389675 4.183243 40 H 4.721936 8.516117 2.161383 9.973629 6.026193 41 H 5.584329 9.420552 2.144243 9.811919 5.309285 42 H 1.080325 6.935358 4.875533 8.213302 3.150623 43 H 7.626667 1.079884 9.814452 2.942688 8.520553 44 H 3.135518 8.553108 5.900936 8.605649 1.080409 45 H 9.184072 2.744605 11.344266 2.162193 9.659230 46 H 7.221781 4.025475 8.807197 2.146568 6.913659 47 H 10.898912 5.074871 13.184652 3.404355 11.000235 48 H 9.326662 5.884774 11.093080 3.404982 8.707183 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803862 6.149263 8.073751 7.527731 8.391016 33 H 5.757253 4.827908 6.831841 6.066472 6.965108 34 H 7.023141 6.362201 8.230379 7.672269 8.517015 35 H 6.212290 4.762091 7.163627 5.942652 7.048651 36 H 7.669793 6.422899 8.738823 7.661566 8.736414 37 H 6.492541 5.654575 7.606965 6.901203 7.786377 38 H 6.948018 5.177597 7.789640 6.253904 7.489194 39 H 8.782712 6.971052 9.663695 8.043909 9.336449 40 H 11.150951 10.207275 12.381637 11.535082 12.558645 41 H 11.193661 9.449162 12.122508 10.524414 11.819329 42 H 9.270628 8.448168 10.383228 9.653527 10.557843 43 H 2.929504 4.299340 4.257941 5.300048 5.282926 44 H 9.812609 8.162145 10.524270 8.998225 10.153043 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279479 3.311493 0.000000 34 H 9.881311 2.593540 1.778255 0.000000 35 H 8.297996 3.058455 4.283623 4.731035 0.000000 36 H 10.024106 2.492617 4.743880 4.530633 1.775885 37 H 9.105274 2.474386 4.898079 4.856640 1.774421 38 H 8.656186 4.034876 2.572567 3.479094 3.481422 39 H 10.486853 4.306820 4.508513 4.617306 3.519993 40 H 13.918067 4.511802 6.141406 4.678096 6.462049 41 H 12.964682 5.797144 6.571474 6.157611 5.546161 42 H 11.838057 4.756408 3.632108 2.540628 6.742254 43 H 6.622849 5.156466 4.671854 5.293205 5.938655 44 H 11.138412 6.907504 4.774779 5.187892 7.120396 45 H 4.583638 6.828265 6.011965 7.076049 6.644587 46 H 4.597385 5.589705 4.282906 5.827234 3.960468 47 H 2.675786 8.947619 7.746424 9.088408 8.163720 48 H 2.675810 8.059882 6.517222 8.175338 6.187941 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979986 4.815648 0.000000 39 H 3.152217 4.691215 2.393734 0.000000 40 H 4.970862 6.179638 6.022952 4.948342 0.000000 41 H 4.520056 6.286703 4.733834 2.493972 4.298048 42 H 6.245994 7.042916 4.522096 5.254184 4.318608 43 H 6.830374 5.623678 6.644680 8.319342 9.355851 44 H 7.183413 8.308059 3.708461 4.557867 6.825106 45 H 7.949740 6.655236 7.499990 9.294442 11.201738 46 H 5.631357 5.100070 4.219027 5.944180 9.440433 47 H 9.706775 8.492947 8.835910 10.724540 13.291414 48 H 7.931949 7.348889 6.309288 8.009166 11.863835 41 42 43 44 45 41 H 0.000000 42 H 6.042031 0.000000 43 H 10.463756 7.606398 0.000000 44 H 5.539896 4.166540 9.360665 0.000000 45 H 11.637185 9.364435 2.295306 10.334816 0.000000 46 H 8.426017 7.827647 4.765948 7.323166 4.294904 47 H 13.175534 11.236774 4.714734 11.497063 2.454855 48 H 10.459975 10.014476 6.315980 8.904440 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833760 0.0627194 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9414902010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8993729121 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.77D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2633 200. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2414 766. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 3 cycles NFock= 3 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 0.000000548 -0.000003422 -0.000002250 2 9 0.000000387 -0.000002235 -0.000000350 3 9 -0.000000350 0.000001997 0.000000450 4 8 -0.000000261 0.000001650 0.000000624 5 7 0.000000239 -0.000000858 0.000003264 6 7 -0.000000118 -0.000000352 -0.000001593 7 7 -0.000000196 0.000000398 0.000004018 8 7 0.000000225 -0.000000735 0.000005637 9 7 -0.000000349 0.000001945 -0.000000540 10 6 -0.000000073 0.000000167 0.000000232 11 6 0.000000002 -0.000000364 -0.000001791 12 6 0.000000276 -0.000001359 0.000001513 13 6 -0.000000100 0.000000656 0.000000275 14 6 -0.000000265 0.000001176 -0.000003064 15 6 0.000000330 -0.000001280 -0.000001933 16 6 0.000000134 -0.000000544 -0.000000112 17 6 -0.000000395 0.000002362 0.000000588 18 6 0.000000187 -0.000001522 -0.000001779 19 6 -0.000000028 -0.000000139 -0.000000021 20 6 -0.000000476 0.000002844 0.000000650 21 6 0.000000465 -0.000001625 0.000004211 22 6 0.000000521 -0.000003313 -0.000002111 23 6 -0.000000240 0.000001568 0.000000461 24 6 0.000000123 -0.000000801 -0.000001540 25 6 0.000000111 0.000000680 0.000005587 26 6 0.000000319 -0.000001787 -0.000002018 27 6 -0.000000166 0.000000937 -0.000000869 28 6 0.000000137 -0.000001042 -0.000001848 29 6 -0.000000208 0.000001600 -0.000000509 30 6 -0.000000084 0.000000643 -0.000001036 31 6 -0.000000349 0.000001290 -0.000000734 32 1 0.000000213 -0.000001396 -0.000002152 33 1 0.000000281 -0.000001482 0.000001599 34 1 0.000000476 -0.000002525 0.000001071 35 1 -0.000000439 0.000002148 -0.000002698 36 1 -0.000000364 0.000001731 -0.000003035 37 1 -0.000000209 0.000000694 -0.000004422 38 1 -0.000000286 0.000001793 0.000001881 39 1 -0.000000560 0.000003354 0.000000776 40 1 0.000000213 -0.000001146 -0.000000182 41 1 -0.000000710 0.000004185 0.000000928 42 1 0.000000584 -0.000002812 0.000003743 43 1 0.000000719 -0.000004347 -0.000002300 44 1 -0.000000169 0.000001624 0.000006526 45 1 0.000000474 -0.000003076 -0.000002589 46 1 -0.000000307 0.000001640 -0.000000457 47 1 0.000000258 -0.000001832 -0.000002125 48 1 -0.000000519 0.000002914 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006526 RMS 0.000001801 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 0.000000060 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= -1.14D-11 DEPred=-8.90D-12 R= 1.28D+00 Trust test= 1.28D+00 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00164 0.00303 0.00381 0.00506 0.00626 Eigenvalues --- 0.00771 0.00933 0.01146 0.01373 0.01502 Eigenvalues --- 0.01679 0.01837 0.01899 0.02087 0.02101 Eigenvalues --- 0.02149 0.02157 0.02163 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02216 0.02227 0.02247 Eigenvalues --- 0.02256 0.02276 0.02287 0.02305 0.02452 Eigenvalues --- 0.02463 0.02508 0.02705 0.03169 0.03880 Eigenvalues --- 0.04926 0.05020 0.05299 0.05527 0.05611 Eigenvalues --- 0.05691 0.06004 0.06456 0.06533 0.06854 Eigenvalues --- 0.07605 0.08236 0.08452 0.09314 0.12543 Eigenvalues --- 0.14755 0.14980 0.15592 0.15929 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16020 Eigenvalues --- 0.16034 0.16080 0.16176 0.16320 0.17221 Eigenvalues --- 0.17554 0.19393 0.19634 0.21942 0.22284 Eigenvalues --- 0.22742 0.23002 0.23374 0.23849 0.24029 Eigenvalues --- 0.24152 0.24705 0.24776 0.24912 0.25036 Eigenvalues --- 0.25196 0.25413 0.25878 0.26584 0.27444 Eigenvalues --- 0.27950 0.28803 0.29364 0.30487 0.31790 Eigenvalues --- 0.32437 0.32658 0.33376 0.34303 0.34514 Eigenvalues --- 0.34535 0.34593 0.34669 0.34853 0.35056 Eigenvalues --- 0.35402 0.35490 0.35507 0.35572 0.35649 Eigenvalues --- 0.35736 0.35739 0.36008 0.36087 0.36177 Eigenvalues --- 0.36342 0.40331 0.41187 0.41969 0.42689 Eigenvalues --- 0.43022 0.43472 0.44457 0.45680 0.46242 Eigenvalues --- 0.46458 0.46834 0.47430 0.47661 0.47807 Eigenvalues --- 0.47904 0.48843 0.49530 0.50043 0.51867 Eigenvalues --- 0.52752 0.53668 0.54720 0.56363 0.61024 Eigenvalues --- 0.64784 0.65135 1.28720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-9.86184720D-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: 0.63494 0.36506 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 3.29769 0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 -0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 -0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 -0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 0.00000 0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 -0.00000 0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.475246D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763095 -1.701501 2.596164 2 9 0 -3.549693 -0.999434 1.766634 3 9 0 -6.991893 -0.956772 -1.398846 4 8 0 -0.814837 0.236365 -1.265755 5 7 0 -2.119024 2.019095 0.700650 6 7 0 1.555728 -1.052762 0.249876 7 7 0 -1.848833 2.725730 -0.421632 8 7 0 -3.658593 3.572135 0.623592 9 7 0 8.633007 0.990584 -1.670391 10 6 0 -1.514118 -0.222421 -0.134664 11 6 0 -0.878740 -1.580941 0.288729 12 6 0 -1.367026 0.817472 1.003922 13 6 0 -2.998757 -0.433017 -0.467690 14 6 0 -0.818926 -2.561884 -0.886697 15 6 0 0.489454 -1.408522 0.897774 16 6 0 -3.943050 -0.805879 0.487406 17 6 0 -3.470913 -0.247660 -1.767040 18 6 0 2.658961 -0.984345 1.074867 19 6 0 -5.286157 -0.988156 0.208273 20 6 0 -4.810083 -0.419939 -2.100252 21 6 0 -3.203589 2.529741 1.300557 22 6 0 2.417500 -1.300504 2.383248 23 6 0 -5.695428 -0.787283 -1.100565 24 6 0 3.953999 -0.574001 0.498481 25 6 0 -2.799160 3.644567 -0.421935 26 6 0 5.152189 -0.726510 1.207394 27 6 0 3.990399 -0.017053 -0.785753 28 6 0 6.357597 -0.323741 0.655634 29 6 0 5.190414 0.387217 -1.349074 30 6 0 6.379635 0.236251 -0.627194 31 6 0 7.625818 0.653147 -1.204254 32 1 0 -1.530271 -1.997736 1.061550 33 1 0 -0.312852 1.081521 1.107296 34 1 0 -1.734963 0.429340 1.952547 35 1 0 -0.160238 -2.178848 -1.666884 36 1 0 -1.815056 -2.714620 -1.308707 37 1 0 -0.436408 -3.527128 -0.546867 38 1 0 -1.012603 1.183196 -1.366189 39 1 0 -2.758079 0.032994 -2.532507 40 1 0 -5.983073 -1.274452 0.985460 41 1 0 -5.163998 -0.273617 -3.113401 42 1 0 -3.612902 2.120610 2.212795 43 1 0 3.102405 -1.307333 3.218118 44 1 0 -2.866828 4.390550 -1.200533 45 1 0 5.152718 -1.174139 2.194943 46 1 0 3.064100 0.097005 -1.336072 47 1 0 7.280617 -0.446611 1.210533 48 1 0 5.210062 0.820104 -2.342765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447601 0.000000 3 F 8.755259 4.676626 0.000000 4 O 4.599957 4.266382 6.292640 0.000000 5 N 5.073699 3.506373 6.083462 2.957326 0.000000 6 N 2.560116 5.326230 8.705707 3.094926 4.810749 7 N 5.960674 4.643090 6.400534 2.824647 1.353460 8 N 7.159162 4.713560 5.975964 4.773253 2.188183 9 N 9.348065 12.813722 15.748124 9.486534 11.058293 10 C 3.851078 2.891755 5.669519 1.406714 2.467398 11 C 2.834504 3.107466 6.372451 2.392301 3.829914 12 C 3.663042 2.940563 6.368702 2.407079 1.449611 13 C 5.014757 2.369928 4.133583 2.419605 2.855135 14 C 3.920889 4.115642 6.398766 2.823809 5.019491 15 C 1.745062 4.151744 7.838948 3.014579 4.311795 16 C 5.234195 1.352264 3.588337 3.734376 3.369424 17 C 6.251242 3.613616 3.610499 2.745963 3.613208 18 C 2.534357 6.247091 9.962881 4.363017 5.655955 19 C 6.542502 2.333222 2.343790 4.864660 4.395080 20 C 7.399935 4.108187 2.353817 4.133899 4.586473 21 C 5.942776 3.576603 5.813243 4.189470 1.340496 22 C 1.715573 6.006517 10.146875 5.111280 5.867787 23 C 7.497607 3.587481 1.341089 4.989521 4.889866 24 C 3.981633 7.621981 11.115706 5.148885 6.606559 25 C 7.097819 5.188437 6.301245 4.033040 2.089245 26 C 4.705681 8.724104 12.422731 6.530619 7.788817 27 C 4.968925 8.020769 11.039460 4.835794 6.609110 28 C 6.079665 9.992260 13.521483 7.446426 8.794544 29 C 6.287193 9.381893 12.256321 6.007723 7.764811 30 C 6.759470 10.288288 13.446803 7.222754 8.784583 31 C 8.190513 11.681149 14.707385 8.451162 10.022795 32 H 2.775305 2.360469 6.080006 3.304452 4.075758 33 H 3.334607 3.904131 7.419230 2.568588 2.075250 34 H 3.345896 2.317154 6.386584 3.352810 2.059628 35 H 4.387936 4.966736 6.945274 2.534296 5.202382 36 H 4.787618 3.925372 5.467888 3.116183 5.151501 37 H 3.827579 4.629694 7.092742 3.850180 5.928582 38 H 5.212947 4.584242 6.350783 0.972465 2.488918 39 H 6.458359 4.491678 4.493329 2.328565 3.847894 40 H 6.948922 2.570449 2.608362 5.836198 5.085218 41 H 8.352749 5.191101 2.597614 4.752798 5.392159 42 H 5.822788 3.152417 5.825102 4.845602 2.128041 43 H 2.452462 6.815572 11.105589 6.150846 6.683270 44 H 8.043900 6.190501 6.756429 4.633808 3.130097 45 H 4.439356 8.714696 12.667050 7.041141 8.081330 46 H 4.898135 7.387233 10.111250 3.882076 5.891302 47 H 6.780326 10.858659 14.518046 8.493222 9.731030 48 H 7.108236 9.845364 12.366729 6.148179 8.025924 6 7 8 9 10 6 N 0.000000 7 N 5.130202 0.000000 8 N 6.979863 2.254800 0.000000 9 N 7.612526 10.697621 12.767544 0.000000 10 C 3.203326 2.980936 4.424068 10.334117 0.000000 11 C 2.491409 4.471366 5.864632 10.046104 1.558379 12 C 3.550895 2.430184 3.603346 10.352902 1.548996 13 C 4.652132 3.361864 4.203275 11.780113 1.536037 14 C 3.034507 5.407019 6.926101 10.127844 2.553808 15 C 1.297412 4.929551 6.487559 8.869534 2.546973 16 C 5.509441 4.205277 4.389358 12.885673 2.574316 17 C 5.475698 3.644491 4.510120 12.167476 2.548398 18 C 1.379280 6.026971 7.802349 6.864839 4.411132 19 C 6.842317 5.099503 4.859806 14.184073 3.864225 20 C 6.815213 4.634868 4.968090 13.523721 3.842647 21 C 6.048914 2.199934 1.323592 12.300428 3.533916 22 C 2.314152 6.502270 7.984855 7.766182 4.791635 23 C 7.380613 5.253428 5.111354 14.449552 4.328439 24 C 2.458194 6.738523 8.669351 5.389345 5.515867 25 C 6.440597 1.321886 1.355359 11.802402 4.085028 26 C 3.736015 7.974083 9.820848 4.831785 6.818715 27 C 2.841275 6.461584 8.565956 4.832362 5.546693 28 C 4.873812 8.820730 10.747229 3.509321 7.911936 29 C 4.223875 7.475280 9.609373 3.509806 6.840848 30 C 5.069603 8.599270 10.651695 2.595181 7.922392 31 C 6.470750 9.730216 11.798281 1.159990 9.243867 32 H 3.327940 4.961093 5.978714 10.940099 2.140779 33 H 2.963432 2.720346 4.198942 9.367615 2.164664 34 H 3.990535 3.305011 3.917095 10.997067 2.197729 35 H 2.808306 5.334500 7.110455 9.347003 2.829893 36 H 4.068555 5.512301 6.830498 11.091500 2.771281 37 H 3.275041 6.411620 7.883653 10.194426 3.500352 38 H 3.769284 1.992707 4.082587 9.652327 1.934924 39 H 5.246853 3.540247 4.826738 11.463728 2.713361 40 H 7.577847 5.922272 5.387352 15.027100 4.725781 41 H 7.554696 5.218431 5.569665 13.929746 4.711382 42 H 6.374801 3.227741 2.152807 12.896448 3.924952 43 H 3.356706 7.350384 8.732232 7.730814 5.807794 44 H 7.161867 2.101101 2.150378 12.001114 4.923962 45 H 4.091009 8.430728 10.130917 5.633759 7.125977 46 H 2.472323 5.646531 7.817379 5.650042 4.743995 47 H 5.836491 9.801764 11.668811 3.492021 8.899842 48 H 4.856292 7.559773 9.748128 3.492520 7.153822 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528222 0.000000 14 C 1.532140 3.910869 3.075599 0.000000 15 C 1.507521 2.900489 3.870882 2.495283 0.000000 16 C 3.167047 3.088358 1.393887 3.838211 4.492068 17 C 3.566957 3.638554 1.394847 3.628177 4.912570 18 C 3.672774 4.411366 5.890095 4.293257 2.217667 19 C 4.447830 4.387817 2.448940 4.861248 5.831793 20 C 4.744535 4.798096 2.438510 4.689347 6.168513 21 C 4.829743 2.528403 3.456383 6.032855 5.413937 22 C 3.915463 4.550934 6.181927 4.770542 2.436321 23 C 5.075482 5.073378 2.792502 5.193768 6.529324 24 C 4.940981 5.523131 7.020982 5.352682 3.585935 25 C 5.612396 3.475132 4.082723 6.531261 6.171737 26 C 6.160041 6.702645 8.326462 6.588477 4.722510 27 C 5.225779 5.709761 7.008744 5.442054 4.126386 28 C 7.353893 7.816231 9.424180 7.674017 5.972477 29 C 6.587160 6.980096 8.277207 6.709930 5.511083 30 C 7.538243 7.937828 9.403595 7.727624 6.302780 31 C 8.918949 9.261441 10.705320 9.041624 7.719889 32 H 1.093373 2.820525 2.635028 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184079 2.624483 34 H 2.746386 1.088996 2.863281 4.224672 3.072184 35 H 2.167524 4.191356 3.541636 1.090540 2.755535 36 H 2.171110 4.245545 2.704473 1.092564 3.447494 37 H 2.163682 4.706011 4.018137 1.092475 2.726298 38 H 3.224457 2.424210 2.713716 3.780615 3.754825 39 H 3.754474 3.880304 2.130390 3.633510 4.938752 40 H 5.160774 5.067975 3.424295 5.641886 6.474510 41 H 5.625568 5.706121 3.422494 5.392034 7.024177 42 H 4.987901 2.864176 3.752757 6.272073 5.568966 43 H 4.950323 5.421557 7.181490 5.813798 3.495962 44 H 6.467542 4.458241 4.880703 7.254566 7.021166 45 H 6.338583 6.920413 8.607289 6.861696 4.845989 46 H 4.582735 5.062561 6.147621 4.727527 3.726323 47 H 8.289242 8.741986 10.415477 8.629910 6.866075 48 H 7.054310 7.379594 8.512986 7.064465 6.144266 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630498 6.796653 0.000000 19 C 1.383863 2.783039 7.992240 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512033 4.146754 6.838803 4.231521 4.779847 22 C 6.655484 7.280576 1.367523 8.010894 8.550738 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900460 7.769711 1.475712 9.253985 9.142554 25 C 4.684213 4.172529 7.311521 5.295701 4.835367 26 C 9.124037 9.134246 2.510026 10.489317 10.501494 27 C 8.073586 7.529095 2.484007 9.380065 8.907228 28 C 10.313296 10.122981 3.780484 11.671272 11.503097 29 C 9.392354 8.694617 3.763632 10.680615 10.061100 30 C 10.434854 9.928077 4.269693 11.759587 11.305321 31 C 11.782579 11.147449 5.704861 13.092296 12.514231 32 H 2.751666 3.850945 4.310082 3.981710 4.821162 33 H 4.138221 4.472346 3.619465 5.461279 5.724320 34 H 2.923705 4.160189 4.698446 4.202709 5.157792 35 H 4.564611 3.834069 4.109978 5.586503 4.990253 36 H 3.376044 3.006297 5.356501 4.162986 3.855164 37 H 4.557571 4.631625 4.321698 5.526000 5.585397 38 H 3.997468 2.872512 4.912980 5.045490 4.186855 39 H 3.350781 1.082977 6.587295 3.865980 2.145394 40 H 2.151584 3.865424 8.647364 1.082440 3.409943 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413254 4.633352 7.090267 4.059842 5.146844 43 H 7.572760 8.317645 2.212349 8.917905 9.574968 44 H 5.568686 4.711565 8.037493 6.063693 5.265600 45 H 9.261981 9.535339 2.740332 10.627868 10.875428 46 H 7.296603 6.558271 2.673216 8.560921 7.928049 47 H 11.252675 11.157998 4.654811 12.618305 12.535830 48 H 9.717672 8.765325 4.630806 10.952088 10.099497 21 22 23 24 25 21 C 0.000000 22 C 6.887644 0.000000 23 C 4.793464 8.844205 0.000000 24 C 7.842678 2.537909 9.783347 0.000000 25 C 2.091263 7.715979 5.337621 8.015525 0.000000 26 C 8.968326 3.031604 11.090589 1.400527 9.218730 27 C 7.911530 3.763486 9.721502 1.400276 7.722560 28 C 9.998728 4.411697 12.189115 2.421696 10.037670 29 C 9.059263 4.946481 10.951839 2.422008 8.677743 30 C 10.040642 5.207964 12.127607 2.794166 9.793315 31 C 11.272610 6.619176 13.399298 4.229356 10.873858 32 H 4.832717 4.221127 4.846491 5.693969 5.970460 33 H 3.238989 3.841474 6.110581 4.617080 3.884518 34 H 2.644548 4.518940 5.146547 5.956953 4.136226 35 H 6.343382 4.880552 5.735460 4.918464 6.513522 36 H 6.019934 5.791786 4.337654 6.413281 6.495698 37 H 6.910566 4.657061 5.955722 5.393458 7.551915 38 H 3.704745 5.656204 5.087455 5.588548 3.184611 39 H 4.596151 7.261507 3.369173 7.389677 4.183260 40 H 4.721938 8.516110 2.161383 9.973624 6.026177 41 H 5.584357 9.420550 2.144243 9.811921 5.309295 42 H 1.080325 6.935332 4.875563 8.213269 3.150622 43 H 7.626647 1.079884 9.814446 2.942688 8.520551 44 H 3.135517 8.553111 5.900926 8.605643 1.080409 45 H 9.184036 2.744603 11.344263 2.162193 9.659211 46 H 7.221768 4.025477 8.807199 2.146568 6.913658 47 H 10.898869 5.074869 13.184649 3.404355 11.000209 48 H 9.326638 5.884775 11.093082 3.404982 8.707171 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803864 6.149263 8.073753 7.527730 8.391017 33 H 5.757228 4.827884 6.831811 6.066445 6.965078 34 H 7.023113 6.362179 8.230349 7.672244 8.516986 35 H 6.212297 4.762093 7.163636 5.942657 7.048659 36 H 7.669801 6.422901 8.738832 7.661569 8.736421 37 H 6.492558 5.654583 7.606983 6.901215 7.786393 38 H 6.948019 5.177599 7.789639 6.253903 7.489192 39 H 8.782713 6.971055 9.663698 8.043913 9.336453 40 H 11.150944 10.207272 12.381630 11.535078 12.558639 41 H 11.193663 9.449167 12.122512 10.524420 11.819334 42 H 9.270585 8.448140 10.383181 9.653494 10.557800 43 H 2.929501 4.299342 4.257939 5.300049 5.282926 44 H 9.812597 8.162142 10.524254 8.998217 10.153029 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279447 3.311499 0.000000 34 H 9.881280 2.593544 1.778255 0.000000 35 H 8.298005 3.058455 4.283616 4.731034 0.000000 36 H 10.024114 2.492618 4.743878 4.530637 1.775885 37 H 9.105292 2.474385 4.898078 4.856640 1.774421 38 H 8.656182 4.034876 2.572570 3.479096 3.481420 39 H 10.486857 4.306811 4.508515 4.617311 3.519989 40 H 13.918060 4.511804 6.141405 4.678098 6.462064 41 H 12.964688 5.797135 6.571476 6.157618 5.546164 42 H 11.838010 4.756416 3.632102 2.540625 6.742265 43 H 6.622848 5.156465 4.671850 5.293188 5.938655 44 H 11.138394 6.907503 4.774782 5.187891 7.120400 45 H 4.583638 6.828268 6.011941 7.076020 6.644596 46 H 4.597384 5.589703 4.282887 5.827218 3.960466 47 H 2.675785 8.947622 7.746394 9.088375 8.163731 48 H 2.675810 8.059881 6.517196 8.175315 6.187944 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979976 4.815646 0.000000 39 H 3.152200 4.691204 2.393732 0.000000 40 H 4.970881 6.179650 6.022945 4.948342 0.000000 41 H 4.520048 6.286695 4.733829 2.493972 4.298048 42 H 6.246013 7.042925 4.522104 5.254213 4.318624 43 H 6.830375 5.623682 6.644690 8.319342 9.355841 44 H 7.183409 8.308059 3.708465 4.557880 6.825085 45 H 7.949750 6.655255 7.499992 9.294443 11.201730 46 H 5.631354 5.100072 4.219031 5.944184 9.440431 47 H 9.706787 8.492969 8.835908 10.724542 13.291405 48 H 7.931950 7.348898 6.309287 8.009171 11.863833 41 42 43 44 45 41 H 0.000000 42 H 6.042068 0.000000 43 H 10.463753 7.606368 0.000000 44 H 5.539901 4.166540 9.360668 0.000000 45 H 11.637186 9.364389 2.295301 10.334803 0.000000 46 H 8.426022 7.827630 4.765950 7.323169 4.294904 47 H 13.175537 11.236721 4.714731 11.497044 2.454855 48 H 10.459983 10.014446 6.315981 8.904434 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833758 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9419187322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8998014533 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2706 1880. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 18. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3175 2860. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000540 -0.000003470 -0.000002298 2 9 0.000000377 -0.000002279 -0.000000348 3 9 -0.000000423 0.000001984 0.000000411 4 8 -0.000000260 0.000001688 0.000000579 5 7 0.000000068 -0.000000865 0.000003336 6 7 -0.000000117 -0.000000482 -0.000001550 7 7 0.000000093 0.000000724 0.000004339 8 7 0.000000242 -0.000000813 0.000005556 9 7 -0.000000516 0.000001816 -0.000000499 10 6 -0.000000097 0.000000220 0.000000280 11 6 0.000000057 -0.000000408 -0.000001758 12 6 0.000000319 -0.000001316 0.000001425 13 6 -0.000000135 0.000000612 0.000000345 14 6 -0.000000283 0.000001165 -0.000003029 15 6 0.000000259 -0.000001075 -0.000001937 16 6 0.000000256 -0.000000500 -0.000000176 17 6 -0.000000447 0.000002437 0.000000535 18 6 0.000000298 -0.000001486 -0.000001742 19 6 -0.000000153 -0.000000198 -0.000000133 20 6 -0.000000459 0.000002867 0.000000640 21 6 0.000000464 -0.000001867 0.000004134 22 6 0.000000504 -0.000003215 -0.000002119 23 6 -0.000000128 0.000001511 0.000000615 24 6 0.000000140 -0.000000808 -0.000001552 25 6 0.000000018 0.000000628 0.000005383 26 6 0.000000227 -0.000001732 -0.000002063 27 6 -0.000000211 0.000000889 -0.000000742 28 6 0.000000088 -0.000001152 -0.000001725 29 6 -0.000000370 0.000001622 -0.000000566 30 6 -0.000000252 0.000000531 -0.000000942 31 6 0.000000194 0.000001535 -0.000000959 32 1 0.000000201 -0.000001409 -0.000002132 33 1 0.000000292 -0.000001483 0.000001604 34 1 0.000000453 -0.000002535 0.000001045 35 1 -0.000000443 0.000002157 -0.000002702 36 1 -0.000000372 0.000001720 -0.000003048 37 1 -0.000000202 0.000000680 -0.000004430 38 1 -0.000000236 0.000001789 0.000001909 39 1 -0.000000565 0.000003403 0.000000815 40 1 0.000000241 -0.000001183 -0.000000178 41 1 -0.000000719 0.000004209 0.000000942 42 1 0.000000503 -0.000002863 0.000003714 43 1 0.000000720 -0.000004358 -0.000002320 44 1 -0.000000157 0.000001657 0.000006540 45 1 0.000000485 -0.000003094 -0.000002601 46 1 -0.000000310 0.000001673 -0.000000448 47 1 0.000000305 -0.000001860 -0.000002149 48 1 -0.000000490 0.000002928 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006540 RMS 0.000001805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000106 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= -2.73D-12 DEPred=-1.48D-11 R= 1.85D-01 Trust test= 1.85D-01 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00187 0.00289 0.00340 0.00528 0.00627 Eigenvalues --- 0.00778 0.00928 0.01193 0.01407 0.01487 Eigenvalues --- 0.01652 0.01830 0.01938 0.02094 0.02101 Eigenvalues --- 0.02151 0.02159 0.02176 0.02192 0.02199 Eigenvalues --- 0.02206 0.02212 0.02215 0.02225 0.02249 Eigenvalues --- 0.02255 0.02276 0.02288 0.02303 0.02465 Eigenvalues --- 0.02510 0.02536 0.02706 0.03146 0.03874 Eigenvalues --- 0.04916 0.05068 0.05341 0.05552 0.05611 Eigenvalues --- 0.05693 0.05974 0.06482 0.06567 0.07043 Eigenvalues --- 0.07567 0.08240 0.08364 0.09312 0.12634 Eigenvalues --- 0.14573 0.15084 0.15481 0.15932 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16005 0.16013 Eigenvalues --- 0.16032 0.16068 0.16177 0.16306 0.17202 Eigenvalues --- 0.17517 0.19355 0.20143 0.21931 0.22224 Eigenvalues --- 0.22681 0.22946 0.23174 0.23749 0.24016 Eigenvalues --- 0.24142 0.24658 0.24722 0.25003 0.25105 Eigenvalues --- 0.25198 0.25437 0.25865 0.26559 0.27416 Eigenvalues --- 0.27938 0.28947 0.29406 0.30378 0.31794 Eigenvalues --- 0.32351 0.32821 0.33620 0.34475 0.34514 Eigenvalues --- 0.34540 0.34599 0.34679 0.34867 0.35049 Eigenvalues --- 0.35393 0.35488 0.35509 0.35557 0.35640 Eigenvalues --- 0.35725 0.35733 0.36002 0.36076 0.36193 Eigenvalues --- 0.36395 0.40443 0.41337 0.41980 0.42678 Eigenvalues --- 0.43053 0.43497 0.44206 0.45593 0.46150 Eigenvalues --- 0.46463 0.46830 0.47400 0.47634 0.47780 Eigenvalues --- 0.47905 0.48747 0.49440 0.49945 0.51833 Eigenvalues --- 0.52751 0.53645 0.54720 0.56357 0.61135 Eigenvalues --- 0.64860 0.65745 1.28770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.35809905D-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= 1.86920972D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005501 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 3.29769 0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 -0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95225 0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87558 -0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A14 1.92111 -0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 -0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96069 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 -0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 -0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90018 -0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 -0.00000 0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18401 -0.00000 0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06015 -0.00000 0.00000 0.00000 0.00000 2.06015 A44 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A45 2.00376 -0.00000 0.00000 0.00000 0.00000 2.00376 A46 2.07385 -0.00000 0.00000 0.00000 0.00000 2.07385 A47 2.20548 0.00000 0.00000 -0.00000 -0.00000 2.20548 A48 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 A49 2.11168 -0.00000 0.00000 0.00000 0.00000 2.11168 A50 2.12498 0.00000 0.00000 -0.00000 -0.00000 2.12498 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12003 0.00000 0.00000 -0.00000 -0.00000 2.12003 A53 2.09686 -0.00000 0.00000 0.00000 0.00000 2.09686 A54 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92757 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21416 -0.00000 0.00000 0.00000 0.00000 2.21416 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A59 2.25126 0.00000 0.00000 -0.00000 -0.00000 2.25126 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08399 -0.00000 0.00000 0.00000 0.00000 2.08399 A62 2.13095 0.00000 0.00000 -0.00000 -0.00000 2.13095 A63 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A64 2.08475 -0.00000 0.00000 -0.00000 -0.00000 2.08475 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07751 A66 2.00264 -0.00000 0.00000 -0.00000 -0.00000 2.00264 A67 2.12366 0.00000 0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 0.00000 0.00000 0.00000 0.00000 2.15687 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A74 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A75 2.08853 0.00000 0.00000 -0.00000 -0.00000 2.08853 A76 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A77 2.09560 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-1.02800 D11 1.05835 -0.00000 0.00000 -0.00002 -0.00002 1.05832 D12 3.12150 -0.00000 0.00000 -0.00002 -0.00002 3.12148 D13 1.97330 -0.00000 0.00000 -0.00006 -0.00006 1.97324 D14 -2.22356 -0.00000 0.00000 -0.00006 -0.00006 -2.22362 D15 -0.16040 -0.00000 0.00000 -0.00006 -0.00006 -0.16046 D16 -0.01601 0.00000 0.00000 -0.00001 -0.00001 -0.01602 D17 3.13210 -0.00000 0.00000 0.00000 0.00000 3.13210 D18 -3.02900 0.00000 0.00000 0.00003 0.00003 -3.02897 D19 0.11911 0.00000 0.00000 0.00004 0.00004 0.11914 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00636 D21 -3.13802 0.00000 0.00000 0.00001 0.00001 -3.13801 D22 0.00216 -0.00000 0.00000 -0.00001 -0.00001 0.00216 D23 -3.12641 -0.00000 0.00000 -0.00001 -0.00001 -3.12642 D24 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D25 3.13551 0.00000 0.00000 -0.00000 -0.00000 3.13551 D26 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01438 D27 -3.13407 0.00000 0.00000 -0.00000 -0.00000 -3.13408 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 -0.92100 -0.00000 0.00000 -0.00002 -0.00002 -0.92102 D31 1.25064 -0.00000 0.00000 -0.00002 -0.00002 1.25062 D32 -2.98689 -0.00000 0.00000 -0.00002 -0.00002 -2.98690 D33 -2.99181 -0.00000 0.00000 -0.00002 -0.00002 -2.99182 D34 -0.82016 -0.00000 0.00000 -0.00002 -0.00002 -0.82018 D35 1.22550 -0.00000 0.00000 -0.00002 -0.00002 1.22548 D36 1.17502 -0.00000 0.00000 -0.00002 -0.00002 1.17500 D37 -2.93652 -0.00000 0.00000 -0.00002 -0.00002 -2.93654 D38 -0.89086 0.00000 0.00000 -0.00002 -0.00002 -0.89088 D39 1.23023 -0.00000 0.00000 -0.00000 -0.00000 1.23023 D40 -0.85392 -0.00000 0.00000 0.00000 0.00000 -0.85392 D41 -2.96111 -0.00000 0.00000 0.00000 0.00000 -2.96110 D42 -2.99817 0.00000 0.00000 -0.00000 -0.00000 -2.99817 D43 1.20087 0.00000 0.00000 -0.00000 -0.00000 1.20087 D44 -0.90632 0.00000 0.00000 -0.00000 -0.00000 -0.90632 D45 -0.88798 -0.00000 0.00000 -0.00000 -0.00000 -0.88798 D46 -2.97212 -0.00000 0.00000 -0.00000 -0.00000 -2.97212 D47 1.20388 -0.00000 0.00000 -0.00000 -0.00000 1.20387 D48 -3.07139 -0.00000 0.00000 -0.00001 -0.00001 -3.07140 D49 0.06378 -0.00000 0.00000 -0.00001 -0.00001 0.06377 D50 1.14894 -0.00000 0.00000 -0.00001 -0.00001 1.14893 D51 -1.99907 0.00000 0.00000 -0.00001 -0.00001 -1.99908 D52 -0.96976 -0.00000 0.00000 -0.00001 -0.00001 -0.96976 D53 2.16542 -0.00000 0.00000 -0.00001 -0.00001 2.16541 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98381 0.00000 0.00000 0.00000 0.00000 -0.98381 D56 -3.07151 0.00000 0.00000 0.00000 0.00000 -3.07151 D57 -1.07249 -0.00000 0.00000 0.00000 0.00000 -1.07248 D58 3.10833 -0.00000 0.00000 0.00000 0.00000 3.10833 D59 1.02063 -0.00000 0.00000 0.00000 0.00000 1.02063 D60 -3.12412 -0.00000 0.00000 0.00000 0.00000 -3.12412 D61 1.05669 -0.00000 0.00000 0.00000 0.00000 1.05669 D62 -1.03101 -0.00000 0.00000 0.00000 0.00000 -1.03101 D63 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 D64 -1.22220 -0.00000 0.00000 -0.00001 -0.00001 -1.22221 D65 -2.17098 0.00000 0.00000 -0.00000 -0.00000 -2.17099 D66 0.95999 -0.00000 0.00000 -0.00001 -0.00001 0.95998 D67 -0.10474 0.00000 0.00000 -0.00000 -0.00000 -0.10474 D68 3.02624 -0.00000 0.00000 -0.00001 -0.00001 3.02623 D69 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D70 3.13090 0.00000 0.00000 0.00000 0.00000 3.13091 D71 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13281 -0.00000 0.00000 -0.00000 -0.00000 -3.13281 D74 0.01622 -0.00000 0.00000 -0.00000 -0.00000 0.01622 D75 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13139 -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 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D84 -0.00675 -0.00000 0.00000 0.00000 0.00000 -0.00675 D85 0.00302 0.00000 0.00000 0.00000 0.00000 0.00303 D86 -3.12334 -0.00000 0.00000 0.00000 0.00000 -3.12333 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92637 0.00000 0.00000 0.00007 0.00007 -2.92630 D90 0.21685 0.00000 0.00000 0.00006 0.00006 0.21691 D91 0.22990 0.00000 0.00000 0.00007 0.00007 0.22997 D92 -2.91006 0.00000 0.00000 0.00006 0.00006 -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 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14072 D97 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 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 0.02405 -0.00000 0.00000 0.00000 0.00000 0.02405 D103 0.00933 -0.00000 0.00000 0.00000 0.00000 0.00933 D104 -3.11917 0.00000 0.00000 0.00001 0.00001 -3.11916 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13695 0.00000 0.00000 -0.00000 -0.00000 3.13695 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.12348 -0.00000 0.00000 -0.00001 -0.00001 3.12347 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 0.00000 0.00000 0.00000 0.00000 3.14002 D116 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-7.180257D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763110 -1.701447 2.596193 2 9 0 -3.549708 -0.999452 1.766627 3 9 0 -6.991868 -0.956813 -1.398896 4 8 0 -0.814824 0.236393 -1.265719 5 7 0 -2.119055 2.019110 0.700667 6 7 0 1.555734 -1.052734 0.249894 7 7 0 -1.848835 2.725763 -0.421597 8 7 0 -3.658679 3.572094 0.623542 9 7 0 8.633023 0.990499 -1.670445 10 6 0 -1.514118 -0.222399 -0.134639 11 6 0 -0.878733 -1.580913 0.288762 12 6 0 -1.367051 0.817493 1.003951 13 6 0 -2.998751 -0.433010 -0.467685 14 6 0 -0.818914 -2.561864 -0.886657 15 6 0 0.489462 -1.408484 0.897802 16 6 0 -3.943051 -0.805893 0.487395 17 6 0 -3.470894 -0.247648 -1.767039 18 6 0 2.658971 -0.984319 1.074878 19 6 0 -5.286152 -0.988187 0.208245 20 6 0 -4.810058 -0.419942 -2.100270 21 6 0 -3.203672 2.529710 1.300521 22 6 0 2.417517 -1.300461 2.383263 23 6 0 -5.695410 -0.787307 -1.100598 24 6 0 3.954010 -0.573993 0.498480 25 6 0 -2.799196 3.644565 -0.421942 26 6 0 5.152212 -0.726580 1.207356 27 6 0 3.990398 -0.016991 -0.785731 28 6 0 6.357621 -0.323833 0.655583 29 6 0 5.190414 0.387257 -1.349065 30 6 0 6.379647 0.236214 -0.627222 31 6 0 7.625832 0.653084 -1.204296 32 1 0 -1.530262 -1.997705 1.061587 33 1 0 -0.312881 1.081552 1.107340 34 1 0 -1.734998 0.429357 1.952570 35 1 0 -0.160227 -2.178831 -1.666847 36 1 0 -1.815043 -2.714608 -1.308666 37 1 0 -0.436393 -3.527104 -0.546819 38 1 0 -1.012594 1.183223 -1.366154 39 1 0 -2.758054 0.033023 -2.532495 40 1 0 -5.983075 -1.274500 0.985419 41 1 0 -5.163962 -0.273615 -3.113422 42 1 0 -3.613014 2.120559 2.212736 43 1 0 3.102428 -1.307286 3.218129 44 1 0 -2.866850 4.390551 -1.200537 45 1 0 5.152748 -1.174256 2.194884 46 1 0 3.064089 0.097123 -1.336022 47 1 0 7.280652 -0.446765 1.210451 48 1 0 5.210054 0.820186 -2.342738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447626 0.000000 3 F 8.755279 4.676625 0.000000 4 O 4.599942 4.266383 6.292642 0.000000 5 N 5.073701 3.506388 6.083468 2.957325 0.000000 6 N 2.560117 5.326242 8.705700 3.094912 4.810769 7 N 5.960663 4.643115 6.400568 2.824656 1.353460 8 N 7.159177 4.713550 5.975901 4.773229 2.188184 9 N 9.348064 12.813754 15.748111 9.486533 11.058363 10 C 3.851077 2.891755 5.669519 1.406714 2.467397 11 C 2.834505 3.107457 6.372449 2.392299 3.829913 12 C 3.663043 2.940571 6.368704 2.407080 1.449611 13 C 5.014767 2.369928 4.133583 2.419606 2.855137 14 C 3.920888 4.115614 6.398745 2.823817 5.019491 15 C 1.745062 4.151753 7.838949 3.014565 4.311800 16 C 5.234214 1.352264 3.588336 3.734377 3.369435 17 C 6.251249 3.613615 3.610499 2.745965 3.613203 18 C 2.534356 6.247115 9.962882 4.363002 5.655984 19 C 6.542523 2.333221 2.343790 4.864662 4.395090 20 C 7.399947 4.108187 2.353817 4.133901 4.586471 21 C 5.942795 3.576588 5.813185 4.189449 1.340496 22 C 1.715573 6.006547 10.146888 5.111264 5.867808 23 C 7.497626 3.587481 1.341089 4.989523 4.889872 24 C 3.981632 7.622007 11.115702 5.148874 6.606601 25 C 7.097817 5.188448 6.301239 4.033029 2.089245 26 C 4.705682 8.724142 12.422731 6.530616 7.788894 27 C 4.968922 8.020782 11.039447 4.835778 6.609123 28 C 6.079666 9.992299 13.521480 7.446424 8.794626 29 C 6.287191 9.381910 12.256305 6.007712 7.764837 30 C 6.759469 10.288317 13.446792 7.222749 8.784643 31 C 8.190512 11.681179 14.707372 8.451159 10.022861 32 H 2.775309 2.360456 6.080014 3.304451 4.075751 33 H 3.334595 3.904137 7.419233 2.568589 2.075250 34 H 3.345912 2.317163 6.386585 3.352811 2.059629 35 H 4.387933 4.966714 6.945246 2.534306 5.202387 36 H 4.787619 3.925334 5.467861 3.116198 5.151497 37 H 3.827578 4.629663 7.092721 3.850187 5.928580 38 H 5.212930 4.584248 6.350791 0.972465 2.488918 39 H 6.458361 4.491678 4.493328 2.328567 3.847883 40 H 6.948949 2.570450 2.608360 5.836200 5.085233 41 H 8.352759 5.191101 2.597615 4.752800 5.392153 42 H 5.822820 3.152379 5.825011 4.845575 2.128040 43 H 2.452463 6.815609 11.105609 6.150829 6.683293 44 H 8.043893 6.190517 6.756436 4.633799 3.130098 45 H 4.439358 8.714740 12.667053 7.041138 8.081423 46 H 4.898129 7.387233 10.111232 3.882049 5.891275 47 H 6.780329 10.858705 14.518046 8.493224 9.731131 48 H 7.108233 9.845374 12.366708 6.148166 8.025931 6 7 8 9 10 6 N 0.000000 7 N 5.130208 0.000000 8 N 6.979882 2.254801 0.000000 9 N 7.612524 10.697669 12.767652 0.000000 10 C 3.203329 2.980946 4.424043 10.334133 0.000000 11 C 2.491408 4.471372 5.864611 10.046102 1.558378 12 C 3.550919 2.430184 3.603345 10.352962 1.548997 13 C 4.652130 3.361886 4.203230 11.780118 1.536037 14 C 3.034497 5.407034 6.926067 10.127819 2.553808 15 C 1.297412 4.929548 6.487561 8.869532 2.546972 16 C 5.509444 4.205307 4.389325 12.885688 2.574317 17 C 5.475689 3.644511 4.510052 12.167462 2.548399 18 C 1.379279 6.026978 7.802391 6.864838 4.411137 19 C 6.842317 5.099537 4.859764 14.184079 3.864225 20 C 6.815203 4.634894 4.968015 13.523702 3.842648 21 C 6.048939 2.199934 1.323592 12.300535 3.533890 22 C 2.314153 6.502267 7.984896 7.766181 4.791639 23 C 7.380607 5.253460 5.111292 14.449543 4.328440 24 C 2.458194 6.738541 8.669412 5.389345 5.515876 25 C 6.440605 1.321886 1.355360 11.802477 4.085018 26 C 3.736009 7.974134 9.820959 4.831785 6.818732 27 C 2.841280 6.461574 8.565977 4.832362 5.546694 28 C 4.873808 8.820787 10.747351 3.509320 7.911955 29 C 4.223878 7.475282 9.609413 3.509806 6.840853 30 C 5.069601 8.599305 10.651784 2.595181 7.922405 31 C 6.470748 9.730259 11.798381 1.159990 9.243881 32 H 3.327940 4.961096 5.978688 10.940097 2.140778 33 H 2.963463 2.720337 4.198955 9.367688 2.164664 34 H 3.990566 3.305012 3.917098 10.997135 2.197730 35 H 2.808293 5.334518 7.110427 9.346974 2.829895 36 H 4.068547 5.512320 6.830449 11.091474 2.771281 37 H 3.275031 6.411632 7.883621 10.194390 3.500351 38 H 3.769274 1.992716 4.082567 9.652340 1.934923 39 H 5.246840 3.540258 4.826667 11.463705 2.713362 40 H 7.577850 5.922308 5.387322 15.027114 4.725782 41 H 7.554682 5.218453 5.569582 13.929715 4.711382 42 H 6.374832 3.227740 2.152807 12.896571 3.924918 43 H 3.356706 7.350380 8.732285 7.730812 5.807799 44 H 7.161868 2.101100 2.150379 12.001177 4.923955 45 H 4.090998 8.430794 10.131052 5.633759 7.125996 46 H 2.472334 5.646480 7.817347 5.650043 4.743985 47 H 5.836485 9.801839 11.668961 3.492019 8.899865 48 H 4.856297 7.559757 9.748140 3.492521 7.153822 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528224 0.000000 14 C 1.532140 3.910871 3.075589 0.000000 15 C 1.507521 2.900497 3.870883 2.495281 0.000000 16 C 3.167043 3.088364 1.393888 3.838188 4.492073 17 C 3.566961 3.638552 1.394847 3.628176 4.912569 18 C 3.672772 4.411396 5.890099 4.293245 2.217666 19 C 4.447825 4.387822 2.448940 4.861222 5.831797 20 C 4.744538 4.798096 2.438511 4.689340 6.168513 21 C 4.829723 2.528401 3.456336 6.032822 5.413944 22 C 3.915463 4.550955 6.181936 4.770535 2.436321 23 C 5.075481 5.073381 2.792503 5.193749 6.529326 24 C 4.940979 5.523172 7.020986 5.352667 3.585935 25 C 5.612388 3.475131 4.082711 6.531250 6.171733 26 C 6.160032 6.702711 8.326473 6.588437 4.722505 27 C 5.225784 5.709780 7.008739 5.442062 4.126389 28 C 7.353885 7.816300 9.424190 7.673979 5.972473 29 C 6.587163 6.980125 8.277204 6.709930 5.511085 30 C 7.538240 7.937880 9.403599 7.727602 6.302778 31 C 8.918946 9.261498 10.705324 9.041600 7.719888 32 H 1.093373 2.820515 2.635034 2.149406 2.110282 33 H 2.842354 1.091646 3.462441 4.184085 2.624488 34 H 2.746386 1.088996 2.863282 4.224669 3.072201 35 H 2.167524 4.191365 3.541623 1.090540 2.755532 36 H 2.171109 4.245543 2.704460 1.092564 3.447493 37 H 2.163682 4.706011 4.018129 1.092475 2.726296 38 H 3.224456 2.424210 2.713720 3.780622 3.754812 39 H 3.754481 3.880301 2.130390 3.633522 4.938749 40 H 5.160768 5.067983 3.424296 5.641856 6.474516 41 H 5.625572 5.706119 3.422494 5.392031 7.024175 42 H 4.987872 2.864173 3.752691 6.272026 5.568976 43 H 4.950324 5.421579 7.181502 5.813790 3.495962 44 H 6.467535 4.458240 4.880698 7.254560 7.021158 45 H 6.338568 6.920490 8.607303 6.861640 4.845980 46 H 4.582747 5.062550 6.147608 4.727563 3.726329 47 H 8.289232 8.742069 10.415491 8.629860 6.866070 48 H 7.054317 7.379610 8.512978 7.064480 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630511 6.796648 0.000000 19 C 1.383863 2.783039 7.992250 0.000000 20 C 2.756205 1.390715 8.135507 2.424625 0.000000 21 C 3.511995 4.146691 6.838852 4.231477 4.779780 22 C 6.655504 7.280577 1.367523 8.010913 8.550743 23 C 2.364916 2.384082 8.635229 1.385970 1.384973 24 C 7.900473 7.769702 1.475712 9.253993 9.142544 25 C 4.684216 4.172503 7.311540 5.295704 4.835345 26 C 9.124059 9.134241 2.510026 10.489333 10.501487 27 C 8.073589 7.529079 2.484006 9.380063 8.907210 28 C 10.313318 10.122974 3.780484 11.671287 11.503087 29 C 9.392358 8.694600 3.763632 10.680613 10.061079 30 C 10.434868 9.928064 4.269692 11.759593 11.305304 31 C 11.782593 11.147436 5.704860 13.092302 12.514212 32 H 2.751666 3.850958 4.310082 3.981712 4.821175 33 H 4.138226 4.472345 3.619500 5.461283 5.724320 34 H 2.923710 4.160188 4.698488 4.202713 5.157791 35 H 4.564589 3.834060 4.109963 5.586475 4.990237 36 H 3.376010 3.006299 5.356490 4.162948 3.855157 37 H 4.557548 4.631626 4.321682 5.525973 5.585392 38 H 3.997475 2.872514 4.912969 5.045498 4.186860 39 H 3.350782 1.082977 6.587283 3.865980 2.145393 40 H 2.151584 3.865424 8.647380 1.082440 3.409943 41 H 3.839248 2.163307 8.901979 3.399855 1.083114 42 H 3.413187 4.633272 7.090330 4.059763 5.146754 43 H 7.572785 8.317649 2.212349 8.917931 9.574976 44 H 5.568695 4.711548 8.037502 6.063705 5.265588 45 H 9.262007 9.535336 2.740331 10.627888 10.875424 46 H 7.296595 6.558250 2.673214 8.560910 7.928027 47 H 11.252702 11.157994 4.654812 12.618325 12.535823 48 H 9.717671 8.765304 4.630805 10.952080 10.099472 21 22 23 24 25 21 C 0.000000 22 C 6.887692 0.000000 23 C 4.793405 8.844218 0.000000 24 C 7.842745 2.537908 9.783346 0.000000 25 C 2.091263 7.715993 5.337614 8.015559 0.000000 26 C 8.968439 3.031609 11.090592 1.400527 9.218807 27 C 7.911559 3.763479 9.721491 1.400276 7.722559 28 C 9.998849 4.411701 12.189115 2.421695 10.037756 29 C 9.059309 4.946477 10.951826 2.422008 8.677758 30 C 10.040733 5.207962 12.127600 2.794164 9.793373 31 C 11.272710 6.619175 13.399290 4.229355 10.873925 32 H 4.832689 4.221130 4.846500 5.693969 5.970449 33 H 3.239005 3.841489 6.110584 4.617131 3.884521 34 H 2.644551 4.518976 5.146549 5.957004 4.136228 35 H 6.343357 4.880542 5.735435 4.918444 6.513515 36 H 6.019885 5.791780 4.337629 6.413266 6.495684 37 H 6.910535 4.657050 5.955704 5.393436 7.551905 38 H 3.704727 5.656189 5.087462 5.588544 3.184601 39 H 4.596089 7.261501 3.369173 7.389661 4.183224 40 H 4.721905 8.516137 2.161382 9.973639 6.026188 41 H 5.584286 9.420550 2.144243 9.811904 5.309266 42 H 1.080325 6.935399 4.875473 8.213351 3.150623 43 H 7.626706 1.079884 9.814465 2.942686 8.520569 44 H 3.135518 8.553115 5.900929 8.605666 1.080409 45 H 9.184172 2.744614 11.344270 2.162192 9.659308 46 H 7.221749 4.025466 8.807182 2.146568 6.913609 47 H 10.899016 5.074876 13.184653 3.404355 11.000319 48 H 9.326660 5.884768 11.093064 3.404982 8.707161 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385522 2.788420 0.000000 29 C 2.788796 1.385930 2.426239 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719991 3.720293 2.453951 2.454156 1.435191 32 H 6.803857 6.149268 8.073747 7.527734 8.391015 33 H 5.757307 4.827911 6.831895 6.066484 6.965144 34 H 7.023190 6.362207 8.230429 7.672282 8.517047 35 H 6.212253 4.762100 7.163592 5.942656 7.048632 36 H 7.669763 6.422907 8.738794 7.661569 8.736399 37 H 6.492501 5.654595 7.606927 6.901216 7.786362 38 H 6.948031 5.177580 7.789654 6.253892 7.489197 39 H 8.782699 6.971032 9.663681 8.043889 9.336431 40 H 11.150968 10.207275 12.381653 11.535082 12.558653 41 H 11.193647 9.449142 12.122491 10.524391 11.819307 42 H 9.270716 8.448183 10.383320 9.653554 10.557906 43 H 2.929512 4.299331 4.257946 5.300040 5.282923 44 H 9.812662 8.162129 10.524328 8.998218 10.153074 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871828 2.146068 3.393327 47 H 2.146756 3.872367 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408170 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797702 0.000000 33 H 8.279518 3.311485 0.000000 34 H 9.881346 2.593531 1.778254 0.000000 35 H 8.297977 3.058456 4.283632 4.731039 0.000000 36 H 10.024090 2.492618 4.743880 4.530627 1.775885 37 H 9.105258 2.474385 4.898081 4.856635 1.774421 38 H 8.656192 4.034874 2.572568 3.479096 3.481430 39 H 10.486834 4.306827 4.508513 4.617308 3.519993 40 H 13.918074 4.511804 6.141412 4.678105 6.462034 41 H 12.964658 5.797150 6.571475 6.157616 5.546150 42 H 11.838127 4.756374 3.632122 2.540628 6.742229 43 H 6.622845 5.156468 4.671864 5.293228 5.938644 44 H 11.138450 6.907496 4.774781 5.187893 7.120395 45 H 4.583638 6.828254 6.012032 7.076111 6.644535 46 H 4.597385 5.589713 4.282878 5.827216 3.960508 47 H 2.675784 8.947613 7.746491 9.088469 8.163674 48 H 2.675810 8.059888 6.517220 8.175339 6.187960 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979989 4.815652 0.000000 39 H 3.152222 4.691218 2.393730 0.000000 40 H 4.970837 6.179617 6.022954 4.948342 0.000000 41 H 4.520049 6.286696 4.733833 2.493971 4.298047 42 H 6.245943 7.042880 4.522083 5.254139 4.318555 43 H 6.830369 5.623671 6.644674 8.319336 9.355877 44 H 7.183403 8.308052 3.708456 4.557851 6.825105 45 H 7.949696 6.655173 7.500010 9.294430 11.201760 46 H 5.631386 5.100121 4.218989 5.944158 9.440424 47 H 9.706737 8.492895 8.835931 10.724527 13.291435 48 H 7.931964 7.348919 6.309268 8.009144 11.863830 41 42 43 44 45 41 H 0.000000 42 H 6.041975 0.000000 43 H 10.463756 7.606451 0.000000 44 H 5.539882 4.166541 9.360675 0.000000 45 H 11.637172 9.364546 2.295330 10.334889 0.000000 46 H 8.425996 7.827622 4.765933 7.323109 4.294904 47 H 13.175517 11.236889 4.714745 11.497143 2.454857 48 H 10.459950 10.014481 6.315969 8.904410 4.956924 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off 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 0.0627193 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9417021468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8995847623 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= 0.000001 -0.000001 -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 3.33D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2811 2631. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1533 432. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000412 -0.000003438 -0.000002413 2 9 0.000000406 -0.000002277 -0.000000127 3 9 -0.000000676 0.000002000 0.000000283 4 8 -0.000000694 0.000002021 0.000000511 5 7 -0.000000851 -0.000000692 0.000003048 6 7 -0.000000410 -0.000000926 -0.000001149 7 7 0.000000174 0.000000153 0.000003695 8 7 0.000000509 -0.000001036 0.000005498 9 7 -0.000000737 0.000001796 -0.000000382 10 6 -0.000000013 -0.000000168 0.000000580 11 6 -0.000000076 -0.000000009 -0.000001842 12 6 0.000000451 -0.000001480 0.000001062 13 6 -0.000000265 0.000000716 0.000000455 14 6 -0.000000299 0.000001136 -0.000003076 15 6 0.000000593 -0.000001175 -0.000002167 16 6 0.000000974 -0.000000333 -0.000000266 17 6 -0.000000511 0.000002525 0.000000432 18 6 0.000000540 -0.000001107 -0.000001345 19 6 -0.000000879 -0.000000149 -0.000000658 20 6 -0.000000258 0.000002830 0.000000551 21 6 0.000000914 -0.000001553 0.000004510 22 6 0.000000665 -0.000003463 -0.000002317 23 6 0.000000261 0.000001489 0.000001133 24 6 0.000000126 -0.000001013 -0.000001650 25 6 0.000000153 0.000000644 0.000005943 26 6 0.000000254 -0.000001632 -0.000002329 27 6 -0.000000162 0.000000991 -0.000000791 28 6 -0.000000236 -0.000000997 -0.000002115 29 6 -0.000000001 0.000001389 -0.000000234 30 6 -0.000000105 0.000000642 -0.000000983 31 6 0.000000145 0.000001493 -0.000000966 32 1 0.000000214 -0.000001587 -0.000002006 33 1 0.000000274 -0.000001336 0.000001633 34 1 0.000000330 -0.000002497 0.000001076 35 1 -0.000000483 0.000002138 -0.000002606 36 1 -0.000000439 0.000001657 -0.000003087 37 1 -0.000000137 0.000000658 -0.000004522 38 1 -0.000000043 0.000001899 0.000001845 39 1 -0.000000582 0.000003345 0.000000786 40 1 0.000000377 -0.000001148 -0.000000093 41 1 -0.000000713 0.000004206 0.000000977 42 1 0.000000351 -0.000002765 0.000003759 43 1 0.000000780 -0.000004255 -0.000002327 44 1 -0.000000228 0.000001609 0.000006563 45 1 0.000000442 -0.000003091 -0.000002329 46 1 -0.000000311 0.000001635 -0.000000499 47 1 0.000000279 -0.000001795 -0.000002056 48 1 -0.000000517 0.000002950 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006563 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 0.000000594 RMS 0.000000155 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= 3.14D-11 DEPred=-7.18D-11 R=-4.37D-01 Trust test=-4.37D-01 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00175 0.00324 0.00360 0.00549 0.00568 Eigenvalues --- 0.00792 0.00923 0.01183 0.01404 0.01489 Eigenvalues --- 0.01665 0.01830 0.01927 0.02080 0.02101 Eigenvalues --- 0.02151 0.02156 0.02163 0.02193 0.02200 Eigenvalues --- 0.02213 0.02215 0.02223 0.02225 0.02249 Eigenvalues --- 0.02255 0.02277 0.02288 0.02305 0.02458 Eigenvalues --- 0.02507 0.02538 0.02708 0.03117 0.03885 Eigenvalues --- 0.04924 0.05103 0.05334 0.05543 0.05611 Eigenvalues --- 0.05695 0.05968 0.06481 0.06540 0.06923 Eigenvalues --- 0.07594 0.08301 0.08416 0.09321 0.12578 Eigenvalues --- 0.14776 0.15108 0.15605 0.15933 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16016 Eigenvalues --- 0.16038 0.16079 0.16188 0.16361 0.17183 Eigenvalues --- 0.17452 0.19315 0.19925 0.21971 0.22240 Eigenvalues --- 0.22797 0.22937 0.23309 0.23863 0.24050 Eigenvalues --- 0.24123 0.24715 0.24780 0.25008 0.25165 Eigenvalues --- 0.25254 0.25494 0.25855 0.26589 0.27341 Eigenvalues --- 0.28032 0.28810 0.29378 0.30668 0.31805 Eigenvalues --- 0.32490 0.32945 0.33284 0.34505 0.34518 Eigenvalues --- 0.34536 0.34594 0.34675 0.34867 0.35070 Eigenvalues --- 0.35439 0.35489 0.35516 0.35567 0.35645 Eigenvalues --- 0.35729 0.35758 0.36015 0.36097 0.36221 Eigenvalues --- 0.36312 0.40352 0.41439 0.41983 0.42713 Eigenvalues --- 0.43109 0.43473 0.44430 0.45772 0.46311 Eigenvalues --- 0.46467 0.46830 0.47480 0.47633 0.47816 Eigenvalues --- 0.47905 0.48856 0.49455 0.50007 0.51964 Eigenvalues --- 0.52751 0.53680 0.54749 0.56342 0.61025 Eigenvalues --- 0.64888 0.65610 1.29006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.96894869D-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: 0.57973 0.42027 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002246 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 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 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 2.64661 -0.00000 -0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 -0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 -0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 -0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 -0.00000 -0.00000 -0.00000 -0.00000 1.79218 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90167 -0.00000 -0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 -0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 -0.00000 -0.00000 -0.00000 -0.00000 1.92110 A15 1.94509 -0.00000 -0.00000 -0.00000 -0.00000 1.94509 A16 1.96069 -0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 -0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 -0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 0.00000 1.93205 A22 1.89680 -0.00000 -0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 -0.00000 -0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 -0.00000 -0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 -0.00000 0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 -0.00000 -0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 0.00000 -0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 -0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 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0.00000 -0.00000 3.14001 D116 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 0.00000 -0.00000 0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 -0.00000 0.00000 -0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 -0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14123 D123 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.406244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763103 -1.701471 2.596179 2 9 0 -3.549698 -0.999454 1.766630 3 9 0 -6.991882 -0.956802 -1.398867 4 8 0 -0.814834 0.236379 -1.265738 5 7 0 -2.119045 2.019103 0.700651 6 7 0 1.555732 -1.052745 0.249887 7 7 0 -1.848833 2.725746 -0.421621 8 7 0 -3.658632 3.572124 0.623557 9 7 0 8.633018 0.990536 -1.670418 10 6 0 -1.514120 -0.222410 -0.134652 11 6 0 -0.878736 -1.580925 0.288747 12 6 0 -1.367044 0.817484 1.003934 13 6 0 -2.998756 -0.433016 -0.467687 14 6 0 -0.818919 -2.561874 -0.886674 15 6 0 0.489459 -1.408499 0.897789 16 6 0 -3.943050 -0.805894 0.487401 17 6 0 -3.470907 -0.247653 -1.767037 18 6 0 2.658967 -0.984329 1.074874 19 6 0 -5.286154 -0.988183 0.208261 20 6 0 -4.810074 -0.419942 -2.100257 21 6 0 -3.203632 2.529733 1.300531 22 6 0 2.417510 -1.300481 2.383257 23 6 0 -5.695420 -0.787303 -1.100578 24 6 0 3.954005 -0.573995 0.498481 25 6 0 -2.799172 3.644570 -0.421947 26 6 0 5.152203 -0.726560 1.207369 27 6 0 3.990398 -0.017005 -0.785735 28 6 0 6.357612 -0.323804 0.655603 29 6 0 5.190415 0.387253 -1.349061 30 6 0 6.379643 0.236231 -0.627207 31 6 0 7.625828 0.653112 -1.204274 32 1 0 -1.530265 -1.997719 1.061571 33 1 0 -0.312873 1.081540 1.107319 34 1 0 -1.734989 0.429352 1.952556 35 1 0 -0.160237 -2.178837 -1.666866 36 1 0 -1.815050 -2.714620 -1.308679 37 1 0 -0.436394 -3.527114 -0.546841 38 1 0 -1.012597 1.183211 -1.366170 39 1 0 -2.758072 0.033014 -2.532499 40 1 0 -5.983071 -1.274491 0.985442 41 1 0 -5.163986 -0.273615 -3.113407 42 1 0 -3.612964 2.120595 2.212757 43 1 0 3.102418 -1.307307 3.218124 44 1 0 -2.866830 4.390554 -1.200544 45 1 0 5.152737 -1.174225 2.194902 46 1 0 3.064093 0.097094 -1.336035 47 1 0 7.280639 -0.446718 1.210482 48 1 0 5.210057 0.820173 -2.342738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447610 0.000000 3 F 8.755268 4.676625 0.000000 4 O 4.599952 4.266383 6.292641 0.000000 5 N 5.073704 3.506389 6.083464 2.957323 0.000000 6 N 2.560116 5.326233 8.705705 3.094922 4.810761 7 N 5.960670 4.643113 6.400556 2.824648 1.353460 8 N 7.159175 4.713576 5.975946 4.773239 2.188183 9 N 9.348065 12.813740 15.748123 9.486539 11.058335 10 C 3.851079 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107456 6.372450 2.392301 3.829913 12 C 3.663047 2.940569 6.368701 2.407079 1.449611 13 C 5.014762 2.369928 4.133583 2.419606 2.855135 14 C 3.920887 4.115620 6.398755 2.823814 5.019490 15 C 1.745062 4.151745 7.838949 3.014574 4.311799 16 C 5.234203 1.352264 3.588337 3.734376 3.369433 17 C 6.251247 3.613616 3.610499 2.745963 3.613199 18 C 2.534357 6.247101 9.962883 4.363013 5.655974 19 C 6.542511 2.333222 2.343790 4.864661 4.395088 20 C 7.399942 4.108187 2.353817 4.133900 4.586466 21 C 5.942792 3.576614 5.813219 4.189459 1.340495 22 C 1.715573 6.006530 10.146883 5.111276 5.867804 23 C 7.497616 3.587480 1.341089 4.989522 4.889868 24 C 3.981632 7.621993 11.115706 5.148884 6.606585 25 C 7.097820 5.188460 6.301255 4.033032 2.089245 26 C 4.705682 8.724123 12.422733 6.530623 7.788869 27 C 4.968923 8.020774 11.039458 4.835789 6.609112 28 C 6.079666 9.992281 13.521484 7.446431 8.794598 29 C 6.287192 9.381900 12.256318 6.007721 7.764822 30 C 6.759470 10.288303 13.446802 7.222757 8.784619 31 C 8.190513 11.681165 14.707384 8.451167 10.022835 32 H 2.775306 2.360456 6.080011 3.304452 4.075756 33 H 3.334603 3.904134 7.419230 2.568591 2.075250 34 H 3.345912 2.317158 6.386578 3.352811 2.059629 35 H 4.387937 4.966717 6.945255 2.534298 5.202381 36 H 4.787616 3.925344 5.467874 3.116195 5.151500 37 H 3.827576 4.629673 7.092734 3.850183 5.928581 38 H 5.212937 4.584250 6.350794 0.972465 2.488914 39 H 6.458364 4.491678 4.493329 2.328565 3.847878 40 H 6.948931 2.570448 2.608363 5.836198 5.085230 41 H 8.352756 5.191101 2.597613 4.752799 5.392148 42 H 5.822814 3.152417 5.825057 4.845588 2.128041 43 H 2.452463 6.815589 11.105600 6.150841 6.683289 44 H 8.043898 6.190527 6.756450 4.633801 3.130097 45 H 4.439357 8.714719 12.667052 7.041146 8.081394 46 H 4.898132 7.387230 10.111245 3.882063 5.891275 47 H 6.780327 10.858683 14.518049 8.493230 9.731097 48 H 7.108234 9.845367 12.366724 6.148175 8.025920 6 7 8 9 10 6 N 0.000000 7 N 5.130203 0.000000 8 N 6.979873 2.254800 0.000000 9 N 7.612526 10.697647 12.767599 0.000000 10 C 3.203329 2.980941 4.424059 10.334129 0.000000 11 C 2.491409 4.471368 5.864625 10.046104 1.558379 12 C 3.550911 2.430183 3.603345 10.352939 1.548996 13 C 4.652132 3.361877 4.203260 11.780120 1.536037 14 C 3.034503 5.407025 6.926087 10.127832 2.553808 15 C 1.297412 4.929547 6.487562 8.869533 2.546973 16 C 5.509442 4.205299 4.389358 12.885683 2.574316 17 C 5.475697 3.644499 4.510086 12.167476 2.548399 18 C 1.379280 6.026974 7.802372 6.864838 4.411137 19 C 6.842317 5.099529 4.859804 14.184080 3.864225 20 C 6.815211 4.634881 4.968055 13.523718 3.842647 21 C 6.048930 2.199934 1.323592 12.300486 3.533906 22 C 2.314152 6.502270 7.984880 7.766182 4.791640 23 C 7.380611 5.253449 5.111335 14.449553 4.328439 24 C 2.458194 6.738532 8.669383 5.389345 5.515874 25 C 6.440600 1.321886 1.355359 11.802439 4.085025 26 C 3.736011 7.974117 9.820913 4.831786 6.818728 27 C 2.841279 6.461570 8.565956 4.832362 5.546694 28 C 4.873809 8.820766 10.747298 3.509321 7.911950 29 C 4.223878 7.475273 9.609384 3.509806 6.840853 30 C 5.069603 8.599289 10.651739 2.595181 7.922402 31 C 6.470750 9.730240 11.798332 1.159990 9.243878 32 H 3.327940 4.961095 5.978708 10.940098 2.140779 33 H 2.963452 2.720340 4.198945 9.367661 2.164664 34 H 3.990557 3.305011 3.917097 10.997111 2.197729 35 H 2.808304 5.334503 7.110439 9.346993 2.829891 36 H 4.068553 5.512313 6.830481 11.091490 2.771283 37 H 3.275032 6.411624 7.883642 10.194401 3.500352 38 H 3.769278 1.992706 4.082575 9.652335 1.934925 39 H 5.246852 3.540244 4.826696 11.463724 2.713361 40 H 7.577847 5.922300 5.387360 15.027109 4.725781 41 H 7.554693 5.218439 5.569622 13.929738 4.711382 42 H 6.374823 3.227741 2.152807 12.896517 3.924939 43 H 3.356706 7.350385 8.732263 7.730812 5.807799 44 H 7.161865 2.101101 2.150378 12.001142 4.923961 45 H 4.091001 8.430774 10.131000 5.633760 7.125992 46 H 2.472333 5.646486 7.817343 5.650043 4.743989 47 H 5.836486 9.801813 11.668899 3.492021 8.899859 48 H 4.856297 7.559751 9.748117 3.492521 7.153823 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528221 0.000000 14 C 1.532140 3.910870 3.075593 0.000000 15 C 1.507521 2.900495 3.870883 2.495283 0.000000 16 C 3.167042 3.088360 1.393887 3.838195 4.492069 17 C 3.566962 3.638549 1.394847 3.628181 4.912572 18 C 3.672774 4.411386 5.890099 4.293252 2.217667 19 C 4.447826 4.387819 2.448940 4.861232 5.831794 20 C 4.744538 4.798092 2.438510 4.689346 6.168515 21 C 4.829737 2.528403 3.456363 6.032842 5.413944 22 C 3.915464 4.550951 6.181934 4.770538 2.436321 23 C 5.075481 5.073377 2.792502 5.193757 6.529325 24 C 4.940980 5.523157 7.020986 5.352675 3.585935 25 C 5.612394 3.475132 4.082724 6.531257 6.171735 26 C 6.160035 6.702689 8.326471 6.588452 4.722506 27 C 5.225784 5.709770 7.008744 5.442066 4.126389 28 C 7.353888 7.816277 9.424189 7.673994 5.972474 29 C 6.587164 6.980111 8.277208 6.709936 5.511084 30 C 7.538242 7.937861 9.403601 7.727614 6.302779 31 C 8.918949 9.261477 10.705327 9.041613 7.719889 32 H 1.093373 2.820520 2.635032 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184083 2.624487 34 H 2.746388 1.088997 2.863277 4.224671 3.072198 35 H 2.167524 4.191359 3.541625 1.090540 2.755536 36 H 2.171110 4.245545 2.704467 1.092564 3.447494 37 H 2.163683 4.706012 4.018135 1.092475 2.726295 38 H 3.224456 2.424207 2.713723 3.780620 3.754816 39 H 3.754482 3.880298 2.130390 3.633524 4.938755 40 H 5.160767 5.067978 3.424295 5.641864 6.474510 41 H 5.625573 5.706116 3.422494 5.392037 7.024179 42 H 4.987892 2.864176 3.752727 6.272055 5.568978 43 H 4.950324 5.421574 7.181498 5.813794 3.495962 44 H 6.467540 4.458241 4.880708 7.254565 7.021161 45 H 6.338572 6.920466 8.607299 6.861659 4.845983 46 H 4.582746 5.062547 6.147615 4.727559 3.726328 47 H 8.289235 8.742041 10.415488 8.629878 6.866071 48 H 7.054317 7.379599 8.512985 7.064483 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630504 6.796655 0.000000 19 C 1.383863 2.783039 7.992245 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512025 4.146720 6.838832 4.231510 4.779812 22 C 6.655494 7.280580 1.367523 8.010903 8.550743 23 C 2.364916 2.384082 8.635230 1.385969 1.384973 24 C 7.900467 7.769711 1.475712 9.253990 9.142552 25 C 4.684229 4.172517 7.311530 5.295719 4.835361 26 C 9.124049 9.134248 2.510025 10.489326 10.501494 27 C 8.073587 7.529092 2.484006 9.380066 8.907224 28 C 10.313309 10.122983 3.780484 11.671281 11.503096 29 C 9.392357 8.694614 3.763632 10.680617 10.061095 30 C 10.434863 9.928077 4.269693 11.759593 11.305318 31 C 11.782589 11.147449 5.704861 13.092303 12.514228 32 H 2.751663 3.850955 4.310081 3.981709 4.821171 33 H 4.138223 4.472344 3.619489 5.461281 5.724318 34 H 2.923703 4.160183 4.698476 4.202706 5.157784 35 H 4.564593 3.834063 4.109975 5.586482 4.990243 36 H 3.376022 3.006307 5.356497 4.162962 3.855166 37 H 4.557558 4.631632 4.321686 5.525986 5.585400 38 H 3.997477 2.872518 4.912973 5.045501 4.186863 39 H 3.350781 1.082977 6.587294 3.865980 2.145394 40 H 2.151584 3.865424 8.647370 1.082440 3.409944 41 H 3.839248 2.163307 8.901988 3.399854 1.083114 42 H 3.413231 4.633308 7.090307 4.059811 5.146794 43 H 7.572772 8.317651 2.212348 8.917918 9.574974 44 H 5.568706 4.711560 8.037495 6.063718 5.265602 45 H 9.261995 9.535342 2.740331 10.627878 10.875428 46 H 7.296598 6.558265 2.673216 8.560917 7.928043 47 H 11.252690 11.158001 4.654811 12.618317 12.535831 48 H 9.717672 8.765320 4.630805 10.952086 10.099491 21 22 23 24 25 21 C 0.000000 22 C 6.887675 0.000000 23 C 4.793439 8.844212 0.000000 24 C 7.842716 2.537908 9.783348 0.000000 25 C 2.091263 7.715988 5.337629 8.015541 0.000000 26 C 8.968395 3.031607 11.090592 1.400527 9.218776 27 C 7.911539 3.763481 9.721500 1.400276 7.722547 28 C 9.998800 4.411699 12.189118 2.421695 10.037719 29 C 9.059282 4.946478 10.951837 2.422008 8.677739 30 C 10.040691 5.207963 12.127607 2.794165 9.793343 31 C 11.272664 6.619175 13.399299 4.229356 10.873890 32 H 4.832709 4.221127 4.846495 5.693969 5.970459 33 H 3.238994 3.841487 6.110581 4.617112 3.884516 34 H 2.644550 4.518968 5.146541 5.956988 4.136227 35 H 6.343368 4.880551 5.735442 4.918459 6.513514 36 H 6.019914 5.791782 4.337641 6.413276 6.495697 37 H 6.910556 4.657051 5.955716 5.393441 7.551912 38 H 3.704733 5.656196 5.087465 5.588545 3.184603 39 H 4.596112 7.261509 3.369173 7.389675 4.183235 40 H 4.721936 8.516121 2.161383 9.973631 6.026202 41 H 5.584316 9.420554 2.144243 9.811918 5.309282 42 H 1.080325 6.935376 4.875518 8.213317 3.150623 43 H 7.626684 1.079884 9.814456 2.942686 8.520562 44 H 3.135518 8.553113 5.900943 8.605651 1.080409 45 H 9.184122 2.744610 11.344268 2.162193 9.659273 46 H 7.221744 4.025470 8.807194 2.146568 6.913611 47 H 10.898959 5.074873 13.184654 3.404355 11.000275 48 H 9.326638 5.884770 11.093078 3.404982 8.707147 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803858 6.149267 8.073748 7.527734 8.391016 33 H 5.757281 4.827897 6.831867 6.066466 6.965120 34 H 7.023166 6.362195 8.230403 7.672266 8.517026 35 H 6.212275 4.762109 7.163614 5.942667 7.048651 36 H 7.669778 6.422914 8.738811 7.661578 8.736414 37 H 6.492516 5.654593 7.606943 6.901217 7.786372 38 H 6.948028 5.177584 7.789649 6.253894 7.489195 39 H 8.782712 6.971050 9.663696 8.043908 9.336449 40 H 11.150955 10.207273 12.381642 11.535080 12.558647 41 H 11.193660 9.449161 12.122507 10.524413 11.819327 42 H 9.270666 8.448159 10.383265 9.653523 10.557860 43 H 2.929508 4.299334 4.257943 5.300042 5.282924 44 H 9.812634 8.162121 10.524295 8.998204 10.153048 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279491 3.311491 0.000000 34 H 9.881323 2.593538 1.778255 0.000000 35 H 8.297996 3.058455 4.283626 4.731036 0.000000 36 H 10.024106 2.492617 4.743882 4.530632 1.775885 37 H 9.105269 2.474387 4.898080 4.856640 1.774421 38 H 8.656188 4.034876 2.572566 3.479094 3.481423 39 H 10.486853 4.306824 4.508512 4.617304 3.519994 40 H 13.918069 4.511800 6.141407 4.678096 6.462041 41 H 12.964681 5.797146 6.571474 6.157609 5.546156 42 H 11.838076 4.756403 3.632111 2.540629 6.742248 43 H 6.622846 5.156466 4.671862 5.293218 5.938654 44 H 11.138418 6.907504 4.774778 5.187892 7.120393 45 H 4.583639 6.828257 6.012004 7.076084 6.644561 46 H 4.597385 5.589712 4.282873 5.827213 3.960507 47 H 2.675785 8.947614 7.746459 9.088439 8.163700 48 H 2.675810 8.059887 6.517205 8.175326 6.187966 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979990 4.815649 0.000000 39 H 3.152224 4.691220 2.393734 0.000000 40 H 4.970851 6.179630 6.022955 4.948342 0.000000 41 H 4.520057 6.286703 4.733837 2.493972 4.298048 42 H 6.245983 7.042910 4.522092 5.254168 4.318601 43 H 6.830371 5.623672 6.644680 8.319343 9.355857 44 H 7.183414 8.308057 3.708458 4.557860 6.825118 45 H 7.949714 6.655195 7.500005 9.294442 11.201743 46 H 5.631387 5.100109 4.218999 5.944177 9.440427 47 H 9.706756 8.492915 8.835924 10.724541 13.291420 48 H 7.931971 7.348915 6.309271 8.009165 11.863832 41 42 43 44 45 41 H 0.000000 42 H 6.042013 0.000000 43 H 10.463758 7.606421 0.000000 44 H 5.539896 4.166540 9.360672 0.000000 45 H 11.637182 9.364490 2.295321 10.334857 0.000000 46 H 8.426016 7.827615 4.765939 7.323114 4.294904 47 H 13.175532 11.236825 4.714739 11.497102 2.454856 48 H 10.459975 10.014456 6.315972 8.904399 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833760 0.0627194 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9412812413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8991639423 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3332. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3332. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2314 1749. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 3 cycles NFock= 3 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 0.000000543 -0.000003418 -0.000002248 2 9 0.000000387 -0.000002247 -0.000000366 3 9 -0.000000312 0.000002001 0.000000471 4 8 -0.000000267 0.000001637 0.000000617 5 7 0.000000193 -0.000000958 0.000003453 6 7 0.000000063 -0.000000418 -0.000001596 7 7 0.000000103 0.000000716 0.000003890 8 7 0.000000304 -0.000000977 0.000005582 9 7 -0.000000369 0.000001919 -0.000000542 10 6 0.000000003 0.000000115 0.000000114 11 6 -0.000000036 -0.000000363 -0.000001768 12 6 0.000000331 -0.000001433 0.000001532 13 6 -0.000000120 0.000000707 0.000000121 14 6 -0.000000270 0.000001172 -0.000003084 15 6 0.000000239 -0.000001244 -0.000001879 16 6 0.000000076 -0.000000571 0.000000015 17 6 -0.000000359 0.000002374 0.000000627 18 6 0.000000135 -0.000001516 -0.000001799 19 6 0.000000061 -0.000000160 0.000000091 20 6 -0.000000449 0.000002852 0.000000671 21 6 0.000000205 -0.000001446 0.000004180 22 6 0.000000532 -0.000003273 -0.000002141 23 6 -0.000000338 0.000001578 0.000000287 24 6 0.000000126 -0.000000790 -0.000001557 25 6 -0.000000093 0.000000685 0.000005675 26 6 0.000000283 -0.000001776 -0.000002011 27 6 -0.000000169 0.000000920 -0.000000850 28 6 0.000000133 -0.000001092 -0.000001725 29 6 -0.000000342 0.000001579 -0.000000554 30 6 -0.000000148 0.000000622 -0.000001017 31 6 -0.000000169 0.000001356 -0.000000801 32 1 0.000000207 -0.000001396 -0.000002152 33 1 0.000000326 -0.000001467 0.000001609 34 1 0.000000449 -0.000002534 0.000001090 35 1 -0.000000434 0.000002157 -0.000002699 36 1 -0.000000363 0.000001734 -0.000003035 37 1 -0.000000211 0.000000700 -0.000004419 38 1 -0.000000290 0.000001771 0.000001906 39 1 -0.000000569 0.000003367 0.000000797 40 1 0.000000194 -0.000001165 -0.000000183 41 1 -0.000000718 0.000004196 0.000000937 42 1 0.000000595 -0.000002840 0.000003682 43 1 0.000000706 -0.000004331 -0.000002309 44 1 -0.000000130 0.000001584 0.000006553 45 1 0.000000472 -0.000003068 -0.000002594 46 1 -0.000000287 0.000001650 -0.000000438 47 1 0.000000281 -0.000001838 -0.000002136 48 1 -0.000000502 0.000002926 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006553 RMS 0.000001803 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 0.000000038 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= 5.46D-12 DEPred=-5.41D-11 R=-1.01D-01 Trust test=-1.01D-01 RLast= 9.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 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 0.00306 0.00332 0.00529 0.00572 Eigenvalues --- 0.00788 0.00933 0.01205 0.01407 0.01491 Eigenvalues --- 0.01669 0.01827 0.01927 0.02084 0.02101 Eigenvalues --- 0.02152 0.02159 0.02169 0.02193 0.02199 Eigenvalues --- 0.02212 0.02215 0.02217 0.02225 0.02249 Eigenvalues --- 0.02256 0.02276 0.02288 0.02306 0.02465 Eigenvalues --- 0.02510 0.02531 0.02708 0.03170 0.03882 Eigenvalues --- 0.04916 0.05126 0.05362 0.05559 0.05611 Eigenvalues --- 0.05697 0.05987 0.06484 0.06571 0.06968 Eigenvalues --- 0.07586 0.08341 0.08453 0.09326 0.12592 Eigenvalues --- 0.14715 0.15125 0.15619 0.15930 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16005 0.16014 Eigenvalues --- 0.16035 0.16074 0.16186 0.16331 0.17171 Eigenvalues --- 0.17436 0.19345 0.20150 0.21956 0.22284 Eigenvalues --- 0.22770 0.23018 0.23299 0.23796 0.24049 Eigenvalues --- 0.24153 0.24708 0.24754 0.25010 0.25116 Eigenvalues --- 0.25244 0.25501 0.25866 0.26566 0.27434 Eigenvalues --- 0.28035 0.28948 0.29400 0.30566 0.31846 Eigenvalues --- 0.32450 0.33002 0.33590 0.34514 0.34532 Eigenvalues --- 0.34555 0.34605 0.34688 0.34893 0.35067 Eigenvalues --- 0.35463 0.35489 0.35518 0.35568 0.35648 Eigenvalues --- 0.35734 0.35757 0.36004 0.36081 0.36231 Eigenvalues --- 0.36366 0.40462 0.41357 0.41985 0.42711 Eigenvalues --- 0.43115 0.43473 0.44431 0.45737 0.46281 Eigenvalues --- 0.46470 0.46829 0.47524 0.47634 0.47790 Eigenvalues --- 0.47949 0.48953 0.49439 0.50023 0.52084 Eigenvalues --- 0.52749 0.53688 0.54737 0.56408 0.61091 Eigenvalues --- 0.65009 0.65813 1.28952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.17153610D-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: 0.73507 0.26493 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001222 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 3.29769 0.00000 -0.00000 0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 -0.00000 0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 -0.00000 0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 -0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 -0.00000 0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 0.00000 2.45175 R11 2.60646 -0.00000 -0.00000 0.00000 -0.00000 2.60646 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 0.00000 2.19206 R16 2.94491 -0.00000 -0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 -0.00000 0.00000 -0.00000 2.89532 R20 2.84880 0.00000 -0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 -0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 -0.00000 0.00000 -0.00000 2.05791 R24 2.63407 0.00000 0.00000 -0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 -0.00000 -0.00000 0.00000 -0.00000 2.61512 R30 2.62807 0.00000 0.00000 -0.00000 0.00000 2.62807 R31 2.04653 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.792428D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763103 -1.701474 2.596178 2 9 0 -3.549695 -0.999440 1.766635 3 9 0 -6.991885 -0.956798 -1.398857 4 8 0 -0.814834 0.236373 -1.265744 5 7 0 -2.119040 2.019103 0.700645 6 7 0 1.555732 -1.052748 0.249886 7 7 0 -1.848833 2.725743 -0.421631 8 7 0 -3.658630 3.572121 0.623550 9 7 0 8.633017 0.990549 -1.670408 10 6 0 -1.514119 -0.222412 -0.134655 11 6 0 -0.878737 -1.580928 0.288746 12 6 0 -1.367038 0.817485 1.003928 13 6 0 -2.998756 -0.433016 -0.467686 14 6 0 -0.818921 -2.561878 -0.886674 15 6 0 0.489458 -1.408503 0.897788 16 6 0 -3.943049 -0.805886 0.487406 17 6 0 -3.470909 -0.247660 -1.767037 18 6 0 2.658966 -0.984332 1.074873 19 6 0 -5.286154 -0.988173 0.208269 20 6 0 -4.810076 -0.419948 -2.100254 21 6 0 -3.203627 2.529733 1.300526 22 6 0 2.417509 -1.300484 2.383256 23 6 0 -5.695422 -0.787300 -1.100571 24 6 0 3.954005 -0.573996 0.498482 25 6 0 -2.799173 3.644565 -0.421957 26 6 0 5.152204 -0.726578 1.207363 27 6 0 3.990395 -0.016985 -0.785725 28 6 0 6.357613 -0.323818 0.655599 29 6 0 5.190412 0.387276 -1.349050 30 6 0 6.379642 0.236238 -0.627201 31 6 0 7.625827 0.653122 -1.204266 32 1 0 -1.530266 -1.997719 1.061571 33 1 0 -0.312866 1.081541 1.107308 34 1 0 -1.734981 0.429356 1.952552 35 1 0 -0.160238 -2.178843 -1.666865 36 1 0 -1.815052 -2.714623 -1.308679 37 1 0 -0.436398 -3.527118 -0.546838 38 1 0 -1.012598 1.183205 -1.366179 39 1 0 -2.758074 0.033000 -2.532502 40 1 0 -5.983070 -1.274475 0.985453 41 1 0 -5.163989 -0.273626 -3.113404 42 1 0 -3.612955 2.120597 2.212754 43 1 0 3.102418 -1.307309 3.218123 44 1 0 -2.866834 4.390547 -1.200557 45 1 0 5.152739 -1.174260 2.194889 46 1 0 3.064088 0.097127 -1.336020 47 1 0 7.280641 -0.446746 1.210472 48 1 0 5.210052 0.820213 -2.342719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447608 0.000000 3 F 8.755266 4.676626 0.000000 4 O 4.599954 4.266382 6.292641 0.000000 5 N 5.073706 3.506382 6.083462 2.957324 0.000000 6 N 2.560116 5.326232 8.705705 3.094923 4.810759 7 N 5.960674 4.643105 6.400551 2.824649 1.353460 8 N 7.159175 4.713563 5.975936 4.773240 2.188183 9 N 9.348064 12.813734 15.748125 9.486539 11.058324 10 C 3.851080 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107459 6.372450 2.392301 3.829913 12 C 3.663048 2.940566 6.368701 2.407079 1.449611 13 C 5.014761 2.369928 4.133583 2.419605 2.855134 14 C 3.920887 4.115627 6.398757 2.823813 5.019490 15 C 1.745062 4.151745 7.838948 3.014576 4.311799 16 C 5.234201 1.352264 3.588337 3.734376 3.369428 17 C 6.251246 3.613616 3.610499 2.745963 3.613201 18 C 2.534356 6.247098 9.962882 4.363015 5.655972 19 C 6.542509 2.333222 2.343790 4.864661 4.395083 20 C 7.399940 4.108187 2.353817 4.133899 4.586467 21 C 5.942792 3.576602 5.813214 4.189459 1.340496 22 C 1.715573 6.006527 10.146881 5.111279 5.867803 23 C 7.497614 3.587481 1.341089 4.989521 4.889865 24 C 3.981632 7.621989 11.115706 5.148885 6.606580 25 C 7.097823 5.188449 6.301246 4.033033 2.089245 26 C 4.705682 8.724121 12.422732 6.530626 7.788871 27 C 4.968923 8.020768 11.039458 4.835787 6.609096 28 C 6.079665 9.992278 13.521484 7.446434 8.794598 29 C 6.287191 9.381894 12.256319 6.007719 7.764804 30 C 6.759469 10.288298 13.446803 7.222757 8.784610 31 C 8.190512 11.681160 14.707386 8.451167 10.022825 32 H 2.775305 2.360460 6.080008 3.304452 4.075756 33 H 3.334609 3.904133 7.419230 2.568591 2.075250 34 H 3.345910 2.317156 6.386580 3.352810 2.059629 35 H 4.387936 4.966723 6.945259 2.534297 5.202381 36 H 4.787616 3.925353 5.467877 3.116192 5.151500 37 H 3.827575 4.629680 7.092735 3.850182 5.928581 38 H 5.212942 4.584247 6.350791 0.972465 2.488915 39 H 6.458363 4.491678 4.493329 2.328565 3.847883 40 H 6.948929 2.570449 2.608363 5.836198 5.085224 41 H 8.352754 5.191101 2.597613 4.752798 5.392150 42 H 5.822811 3.152405 5.825054 4.845589 2.128041 43 H 2.452463 6.815585 11.105598 6.150844 6.683288 44 H 8.043902 6.190516 6.756438 4.633801 3.130097 45 H 4.439357 8.714718 12.667051 7.041150 8.081404 46 H 4.898131 7.387222 10.111246 3.882057 5.891248 47 H 6.780327 10.858682 14.518049 8.493234 9.731102 48 H 7.108233 9.845359 12.366726 6.148171 8.025895 6 7 8 9 10 6 N 0.000000 7 N 5.130204 0.000000 8 N 6.979871 2.254800 0.000000 9 N 7.612526 10.697640 12.767589 0.000000 10 C 3.203328 2.980940 4.424057 10.334127 0.000000 11 C 2.491409 4.471368 5.864623 10.046105 1.558378 12 C 3.550907 2.430183 3.603345 10.352928 1.548996 13 C 4.652132 3.361875 4.203255 11.780119 1.536037 14 C 3.034504 5.407024 6.926085 10.127838 2.553807 15 C 1.297412 4.929550 6.487562 8.869534 2.546973 16 C 5.509441 4.205293 4.389348 12.885680 2.574316 17 C 5.475697 3.644499 4.510086 12.167477 2.548399 18 C 1.379280 6.026976 7.802370 6.864838 4.411136 19 C 6.842317 5.099522 4.859791 14.184078 3.864225 20 C 6.815211 4.634879 4.968053 13.523721 3.842647 21 C 6.048926 2.199934 1.323592 12.300474 3.533905 22 C 2.314152 6.502274 7.984880 7.766180 4.791640 23 C 7.380611 5.253444 5.111327 14.449554 4.328439 24 C 2.458194 6.738532 8.669379 5.389345 5.515872 25 C 6.440600 1.321886 1.355359 11.802432 4.085024 26 C 3.736009 7.974124 9.820919 4.831785 6.818728 27 C 2.841282 6.461556 8.565939 4.832362 5.546689 28 C 4.873808 8.820771 10.747301 3.509321 7.911950 29 C 4.223880 7.475259 9.609366 3.509806 6.840848 30 C 5.069603 8.599284 10.651732 2.595181 7.922400 31 C 6.470750 9.730234 11.798323 1.159990 9.243875 32 H 3.327940 4.961095 5.978705 10.940099 2.140779 33 H 2.963447 2.720340 4.198946 9.367647 2.164665 34 H 3.990550 3.305011 3.917097 10.997097 2.197729 35 H 2.808305 5.334503 7.110438 9.346999 2.829891 36 H 4.068554 5.512311 6.830478 11.091496 2.771283 37 H 3.275035 6.411624 7.883640 10.194410 3.500351 38 H 3.769279 1.992707 4.082576 9.652334 1.934924 39 H 5.246851 3.540247 4.826700 11.463728 2.713361 40 H 7.577846 5.922292 5.387345 15.027106 4.725781 41 H 7.554694 5.218439 5.569622 13.929743 4.711382 42 H 6.374818 3.227741 2.152807 12.896503 3.924938 43 H 3.356706 7.350388 8.732263 7.730809 5.807799 44 H 7.161867 2.101101 2.150378 12.001138 4.923959 45 H 4.090998 8.430789 10.131014 5.633760 7.125993 46 H 2.472337 5.646461 7.817316 5.650043 4.743982 47 H 5.836485 9.801823 11.668908 3.492021 8.899859 48 H 4.856300 7.559728 9.748091 3.492521 7.153817 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528221 0.000000 14 C 1.532140 3.910870 3.075594 0.000000 15 C 1.507521 2.900495 3.870882 2.495283 0.000000 16 C 3.167043 3.088359 1.393887 3.838199 4.492069 17 C 3.566960 3.638551 1.394847 3.628178 4.912571 18 C 3.672773 4.411382 5.890098 4.293253 2.217667 19 C 4.447827 4.387818 2.448940 4.861236 5.831793 20 C 4.744536 4.798093 2.438510 4.689345 6.168514 21 C 4.829735 2.528403 3.456361 6.032840 5.413943 22 C 3.915464 4.550949 6.181933 4.770538 2.436321 23 C 5.075481 5.073377 2.792502 5.193759 6.529324 24 C 4.940981 5.523151 7.020985 5.352677 3.585935 25 C 5.612393 3.475132 4.082719 6.531255 6.171736 26 C 6.160034 6.702689 8.326471 6.588449 4.722505 27 C 5.225787 5.709754 7.008741 5.442076 4.126390 28 C 7.353887 7.816274 9.424188 7.673992 5.972473 29 C 6.587166 6.980095 8.277206 6.709947 5.511086 30 C 7.538243 7.937851 9.403600 7.727619 6.302779 31 C 8.918950 9.261466 10.705326 9.041618 7.719889 32 H 1.093373 2.820522 2.635030 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184083 2.624489 34 H 2.746387 1.088996 2.863279 4.224671 3.072194 35 H 2.167524 4.191359 3.541627 1.090540 2.755536 36 H 2.171110 4.245545 2.704468 1.092564 3.447494 37 H 2.163683 4.706012 4.018135 1.092475 2.726295 38 H 3.224457 2.424208 2.713721 3.780619 3.754819 39 H 3.754479 3.880300 2.130390 3.633518 4.938753 40 H 5.160769 5.067977 3.424295 5.641870 6.474510 41 H 5.625571 5.706117 3.422494 5.392035 7.024178 42 H 4.987890 2.864176 3.752725 6.272053 5.568975 43 H 4.950324 5.421572 7.181497 5.813794 3.495962 44 H 6.467539 4.458241 4.880703 7.254563 7.021163 45 H 6.338569 6.920472 8.607300 6.861650 4.845980 46 H 4.582750 5.062524 6.147612 4.727577 3.726330 47 H 8.289234 8.742042 10.415489 8.629874 6.866070 48 H 7.054320 7.379578 8.512982 7.064498 6.144271 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630503 6.796654 0.000000 19 C 1.383863 2.783039 7.992244 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512017 4.146721 6.838828 4.231502 4.779812 22 C 6.655492 7.280579 1.367523 8.010901 8.550742 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900465 7.769711 1.475712 9.253988 9.142553 25 C 4.684219 4.172516 7.311531 5.295708 4.835357 26 C 9.124048 9.134248 2.510025 10.489325 10.501494 27 C 8.073584 7.529092 2.484006 9.380063 8.907225 28 C 10.313307 10.122984 3.780483 11.671280 11.503097 29 C 9.392353 8.694615 3.763632 10.680615 10.061097 30 C 10.434860 9.928078 4.269692 11.759591 11.305320 31 C 11.782586 11.147451 5.704861 13.092301 12.514230 32 H 2.751664 3.850951 4.310081 3.981709 4.821167 33 H 4.138222 4.472345 3.619485 5.461280 5.724318 34 H 2.923703 4.160185 4.698468 4.202707 5.157787 35 H 4.564598 3.834063 4.109976 5.586487 4.990244 36 H 3.376028 3.006303 5.356498 4.162968 3.855164 37 H 4.557561 4.631629 4.321688 5.525990 5.585398 38 H 3.997474 2.872517 4.912976 5.045498 4.186861 39 H 3.350781 1.082977 6.587294 3.865980 2.145394 40 H 2.151584 3.865424 8.647368 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413223 4.633310 7.090301 4.059804 5.146796 43 H 7.572770 8.317650 2.212348 8.917915 9.574973 44 H 5.568696 4.711557 8.037498 6.063706 5.265597 45 H 9.261995 9.535341 2.740330 10.627877 10.875427 46 H 7.296594 6.558265 2.673216 8.560914 7.928044 47 H 11.252690 11.158002 4.654811 12.618316 12.535832 48 H 9.717668 8.765321 4.630806 10.952084 10.099494 21 22 23 24 25 21 C 0.000000 22 C 6.887673 0.000000 23 C 4.793435 8.844210 0.000000 24 C 7.842710 2.537908 9.783348 0.000000 25 C 2.091263 7.715990 5.337621 8.015540 0.000000 26 C 8.968397 3.031608 11.090592 1.400527 9.218784 27 C 7.911521 3.763480 9.721500 1.400276 7.722533 28 C 9.998799 4.411699 12.189118 2.421695 10.037725 29 C 9.059263 4.946476 10.951837 2.422007 8.677724 30 C 10.040682 5.207961 12.127608 2.794165 9.793338 31 C 11.272653 6.619174 13.399300 4.229356 10.873885 32 H 4.832707 4.221127 4.846493 5.693969 5.970457 33 H 3.238995 3.841488 6.110581 4.617105 3.884517 34 H 2.644550 4.518962 5.146543 5.956978 4.136227 35 H 6.343368 4.880551 5.735446 4.918461 6.513514 36 H 6.019913 5.791783 4.337643 6.413278 6.495694 37 H 6.910554 4.657052 5.955716 5.393446 7.551910 38 H 3.704735 5.656200 5.087463 5.588547 3.184604 39 H 4.596117 7.261509 3.369174 7.389676 4.183239 40 H 4.721925 8.516118 2.161383 9.973629 6.026189 41 H 5.584319 9.420553 2.144243 9.811919 5.309280 42 H 1.080325 6.935371 4.875516 8.213309 3.150623 43 H 7.626681 1.079884 9.814454 2.942685 8.520565 44 H 3.135518 8.553118 5.900932 8.605653 1.080409 45 H 9.184132 2.744612 11.344266 2.162192 9.659289 46 H 7.221716 4.025468 8.807194 2.146568 6.913585 47 H 10.898964 5.074874 13.184654 3.404355 11.000287 48 H 9.326612 5.884768 11.093079 3.404982 8.707123 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803856 6.149269 8.073747 7.527736 8.391017 33 H 5.757282 4.827876 6.831864 6.066446 6.965108 34 H 7.023162 6.362178 8.230396 7.672249 8.517013 35 H 6.212270 4.762120 7.163612 5.942679 7.048656 36 H 7.669775 6.422923 8.738809 7.661588 8.736418 37 H 6.492512 5.654608 7.606942 6.901232 7.786379 38 H 6.948033 5.177578 7.789654 6.253888 7.489195 39 H 8.782713 6.971051 9.663698 8.043910 9.336451 40 H 11.150954 10.207270 12.381640 11.535078 12.558645 41 H 11.193660 9.449164 12.122509 10.524417 11.819331 42 H 9.270665 8.448140 10.383262 9.653503 10.557848 43 H 2.929510 4.299330 4.257943 5.300038 5.282921 44 H 9.812646 8.162108 10.524304 8.998191 10.153046 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279479 3.311494 0.000000 34 H 9.881310 2.593540 1.778255 0.000000 35 H 8.298002 3.058455 4.283624 4.731035 0.000000 36 H 10.024111 2.492617 4.743881 4.530633 1.775885 37 H 9.105278 2.474387 4.898081 4.856640 1.774421 38 H 8.656187 4.034876 2.572566 3.479094 3.481422 39 H 10.486856 4.306819 4.508513 4.617307 3.519990 40 H 13.918067 4.511800 6.141406 4.678096 6.462047 41 H 12.964685 5.797142 6.571475 6.157612 5.546157 42 H 11.838063 4.756401 3.632112 2.540628 6.742247 43 H 6.622843 5.156466 4.671863 5.293212 5.938654 44 H 11.138415 6.907502 4.774779 5.187892 7.120393 45 H 4.583639 6.828254 6.012013 7.076085 6.644551 46 H 4.597385 5.589715 4.282843 5.827189 3.960528 47 H 2.675785 8.947613 7.746461 9.088436 8.163695 48 H 2.675810 8.059890 6.517178 8.175305 6.187983 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979987 4.815648 0.000000 39 H 3.152216 4.691213 2.393735 0.000000 40 H 4.970859 6.179636 6.022952 4.948343 0.000000 41 H 4.520052 6.286699 4.733836 2.493972 4.298048 42 H 6.245982 7.042908 4.522093 5.254173 4.318591 43 H 6.830372 5.623673 6.644685 8.319344 9.355853 44 H 7.183409 8.308056 3.708459 4.557863 6.825103 45 H 7.949705 6.655183 7.500014 9.294442 11.201742 46 H 5.631402 5.100133 4.218986 5.944178 9.440424 47 H 9.706751 8.492910 8.835931 10.724543 13.291419 48 H 7.931986 7.348937 6.309261 8.009167 11.863829 41 42 43 44 45 41 H 0.000000 42 H 6.042016 0.000000 43 H 10.463757 7.606415 0.000000 44 H 5.539893 4.166540 9.360676 0.000000 45 H 11.637181 9.364497 2.295327 10.334876 0.000000 46 H 8.426020 7.827588 4.765934 7.323089 4.294904 47 H 13.175534 11.236826 4.714741 11.497118 2.454857 48 H 10.459980 10.014430 6.315967 8.904376 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833764 0.0627195 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9416955981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8995782754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3199. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 814 242. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000536 -0.000003480 -0.000002293 2 9 0.000000371 -0.000002274 -0.000000378 3 9 -0.000000357 0.000001996 0.000000441 4 8 -0.000000239 0.000001653 0.000000609 5 7 0.000000241 -0.000000854 0.000003192 6 7 -0.000000045 -0.000000396 -0.000001606 7 7 -0.000000132 0.000000523 0.000004229 8 7 0.000000210 -0.000000633 0.000005657 9 7 -0.000000310 0.000001927 -0.000000579 10 6 -0.000000039 0.000000193 0.000000232 11 6 0.000000048 -0.000000392 -0.000001763 12 6 0.000000252 -0.000001305 0.000001472 13 6 -0.000000102 0.000000625 0.000000281 14 6 -0.000000269 0.000001135 -0.000003067 15 6 0.000000195 -0.000001166 -0.000001872 16 6 0.000000131 -0.000000552 -0.000000067 17 6 -0.000000446 0.000002412 0.000000545 18 6 0.000000292 -0.000001500 -0.000001776 19 6 -0.000000045 -0.000000181 -0.000000053 20 6 -0.000000503 0.000002867 0.000000672 21 6 0.000000465 -0.000001783 0.000004139 22 6 0.000000505 -0.000003239 -0.000002139 23 6 -0.000000190 0.000001551 0.000000452 24 6 0.000000083 -0.000000793 -0.000001532 25 6 0.000000112 0.000000580 0.000005496 26 6 0.000000284 -0.000001697 -0.000001995 27 6 -0.000000165 0.000000832 -0.000000841 28 6 0.000000126 -0.000000960 -0.000001843 29 6 -0.000000149 0.000001518 -0.000000521 30 6 -0.000000042 0.000000642 -0.000001078 31 6 -0.000000452 0.000001277 -0.000000661 32 1 0.000000212 -0.000001399 -0.000002151 33 1 0.000000279 -0.000001503 0.000001602 34 1 0.000000467 -0.000002553 0.000001081 35 1 -0.000000433 0.000002161 -0.000002711 36 1 -0.000000365 0.000001731 -0.000003039 37 1 -0.000000211 0.000000695 -0.000004423 38 1 -0.000000280 0.000001800 0.000001905 39 1 -0.000000552 0.000003401 0.000000796 40 1 0.000000216 -0.000001177 -0.000000188 41 1 -0.000000708 0.000004210 0.000000946 42 1 0.000000554 -0.000002832 0.000003758 43 1 0.000000713 -0.000004354 -0.000002304 44 1 -0.000000158 0.000001663 0.000006538 45 1 0.000000467 -0.000003006 -0.000002565 46 1 -0.000000305 0.000001578 -0.000000489 47 1 0.000000248 -0.000001771 -0.000002097 48 1 -0.000000513 0.000002831 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006538 RMS 0.000001799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000096 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= -3.46D-11 DEPred=-4.79D-12 R= 7.21D+00 Trust test= 7.21D+00 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00165 0.00321 0.00336 0.00534 0.00658 Eigenvalues --- 0.00835 0.00918 0.01267 0.01416 0.01493 Eigenvalues --- 0.01661 0.01827 0.01922 0.02075 0.02101 Eigenvalues --- 0.02152 0.02156 0.02165 0.02196 0.02199 Eigenvalues --- 0.02212 0.02215 0.02217 0.02233 0.02252 Eigenvalues --- 0.02256 0.02278 0.02288 0.02308 0.02463 Eigenvalues --- 0.02508 0.02538 0.02714 0.03081 0.03890 Eigenvalues --- 0.04928 0.05113 0.05305 0.05542 0.05612 Eigenvalues --- 0.05691 0.05954 0.06468 0.06529 0.06920 Eigenvalues --- 0.07597 0.08331 0.08484 0.09319 0.12591 Eigenvalues --- 0.14673 0.15214 0.15650 0.15929 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16025 Eigenvalues --- 0.16043 0.16067 0.16209 0.16362 0.17178 Eigenvalues --- 0.17514 0.19319 0.19744 0.21958 0.22226 Eigenvalues --- 0.22739 0.22911 0.23331 0.23888 0.24042 Eigenvalues --- 0.24211 0.24695 0.24741 0.25000 0.25091 Eigenvalues --- 0.25245 0.25459 0.25849 0.26616 0.27283 Eigenvalues --- 0.28047 0.28848 0.29388 0.30594 0.31839 Eigenvalues --- 0.32415 0.32852 0.33388 0.34511 0.34532 Eigenvalues --- 0.34553 0.34618 0.34705 0.34876 0.35045 Eigenvalues --- 0.35451 0.35489 0.35516 0.35570 0.35645 Eigenvalues --- 0.35730 0.35779 0.36015 0.36106 0.36227 Eigenvalues --- 0.36364 0.40294 0.41316 0.41995 0.42702 Eigenvalues --- 0.43044 0.43503 0.44278 0.45675 0.46422 Eigenvalues --- 0.46549 0.46831 0.47548 0.47629 0.47836 Eigenvalues --- 0.47959 0.48853 0.49441 0.50034 0.52016 Eigenvalues --- 0.52716 0.53699 0.54788 0.56378 0.61098 Eigenvalues --- 0.64990 0.65937 1.29010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.61715172D-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: 0.08468 0.91532 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001516 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 3.29769 -0.00000 0.00000 -0.00000 0.00000 3.29769 R2 3.24196 0.00000 -0.00000 0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 0.00000 0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 0.00000 0.00000 -0.00000 0.00000 2.56126 R15 2.19206 0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 -0.00000 -0.00000 0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 R30 2.62807 -0.00000 -0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 -0.00000 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3.14072 0.00000 -0.00000 -0.00000 -0.00000 3.14072 D97 3.13966 0.00000 0.00000 -0.00000 0.00000 3.13966 D98 -0.00228 0.00000 0.00000 -0.00000 0.00000 -0.00228 D99 -0.00228 0.00000 0.00000 -0.00000 0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13064 0.00000 -0.00000 -0.00000 -0.00000 -3.13064 D102 0.02405 -0.00000 -0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 0.00000 -0.00000 -0.00000 -0.00000 0.00933 D104 -3.11917 -0.00000 -0.00000 0.00000 -0.00000 -3.11917 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00623 -0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 -0.00000 0.00000 3.13695 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 3.12347 -0.00000 0.00000 -0.00000 0.00000 3.12347 D112 -0.01142 0.00000 0.00000 -0.00000 0.00000 -0.01142 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 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 0.00000 -0.00000 0.00000 0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 0.00000 0.00000 -0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 -0.00000 0.00000 -0.00495 D121 0.00321 0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.123883D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763105 -1.701459 2.596183 2 9 0 -3.549699 -0.999453 1.766630 3 9 0 -6.991878 -0.956802 -1.398873 4 8 0 -0.814832 0.236385 -1.265733 5 7 0 -2.119051 2.019104 0.700657 6 7 0 1.555734 -1.052743 0.249888 7 7 0 -1.848836 2.725752 -0.421613 8 7 0 -3.658653 3.572109 0.623551 9 7 0 8.633023 0.990521 -1.670425 10 6 0 -1.514119 -0.222406 -0.134648 11 6 0 -0.878734 -1.580921 0.288750 12 6 0 -1.367047 0.817487 1.003939 13 6 0 -2.998754 -0.433014 -0.467686 14 6 0 -0.818917 -2.561870 -0.886671 15 6 0 0.489461 -1.408494 0.897792 16 6 0 -3.943049 -0.805893 0.487400 17 6 0 -3.470903 -0.247651 -1.767037 18 6 0 2.658969 -0.984325 1.074874 19 6 0 -5.286153 -0.988182 0.208257 20 6 0 -4.810069 -0.419940 -2.100260 21 6 0 -3.203649 2.529721 1.300527 22 6 0 2.417512 -1.300471 2.383258 23 6 0 -5.695417 -0.787302 -1.100582 24 6 0 3.954008 -0.573995 0.498480 25 6 0 -2.799184 3.644567 -0.421945 26 6 0 5.152207 -0.726566 1.207366 27 6 0 3.990400 -0.017002 -0.785735 28 6 0 6.357616 -0.323813 0.655598 29 6 0 5.190418 0.387252 -1.349063 30 6 0 6.379647 0.236224 -0.627211 31 6 0 7.625832 0.653101 -1.204280 32 1 0 -1.530262 -1.997715 1.061575 33 1 0 -0.312876 1.081545 1.107325 34 1 0 -1.734992 0.429353 1.952560 35 1 0 -0.160236 -2.178833 -1.666862 36 1 0 -1.815048 -2.714616 -1.308676 37 1 0 -0.436391 -3.527110 -0.546837 38 1 0 -1.012595 1.183217 -1.366164 39 1 0 -2.758067 0.033018 -2.532497 40 1 0 -5.983071 -1.274491 0.985437 41 1 0 -5.163980 -0.273613 -3.113409 42 1 0 -3.612986 2.120577 2.212748 43 1 0 3.102421 -1.307295 3.218126 44 1 0 -2.866841 4.390552 -1.200541 45 1 0 5.152740 -1.174233 2.194898 46 1 0 3.064094 0.097101 -1.336033 47 1 0 7.280643 -0.446732 1.210474 48 1 0 5.210060 0.820174 -2.342739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447612 0.000000 3 F 8.755270 4.676626 0.000000 4 O 4.599948 4.266382 6.292641 0.000000 5 N 5.073700 3.506386 6.083461 2.957324 0.000000 6 N 2.560116 5.326237 8.705705 3.094922 4.810767 7 N 5.960665 4.643112 6.400556 2.824651 1.353460 8 N 7.159172 4.713563 5.975920 4.773235 2.188183 9 N 9.348065 12.813745 15.748122 9.486541 11.058350 10 C 3.851076 2.891755 5.669519 1.406714 2.467396 11 C 2.834504 3.107457 6.372451 2.392301 3.829913 12 C 3.663042 2.940568 6.368700 2.407079 1.449611 13 C 5.014762 2.369929 4.133583 2.419605 2.855133 14 C 3.920890 4.115619 6.398753 2.823815 5.019490 15 C 1.745062 4.151748 7.838950 3.014572 4.311801 16 C 5.234204 1.352264 3.588337 3.734376 3.369430 17 C 6.251246 3.613616 3.610499 2.745963 3.613197 18 C 2.534356 6.247105 9.962883 4.363012 5.655979 19 C 6.542513 2.333222 2.343790 4.864661 4.395084 20 C 7.399942 4.108187 2.353817 4.133899 4.586464 21 C 5.942790 3.576601 5.813199 4.189455 1.340496 22 C 1.715573 6.006534 10.146884 5.111273 5.867804 23 C 7.497617 3.587481 1.341089 4.989521 4.889864 24 C 3.981632 7.621997 11.115706 5.148883 6.606594 25 C 7.097816 5.188454 6.301243 4.033031 2.089245 26 C 4.705682 8.724128 12.422733 6.530623 7.788879 27 C 4.968923 8.020778 11.039457 4.835789 6.609121 28 C 6.079665 9.992286 13.521484 7.446432 8.794610 29 C 6.287191 9.381905 12.256317 6.007722 7.764832 30 C 6.759469 10.288308 13.446801 7.222758 8.784632 31 C 8.190513 11.681171 14.707383 8.451168 10.022849 32 H 2.775306 2.360457 6.080013 3.304453 4.075754 33 H 3.334599 3.904134 7.419229 2.568591 2.075250 34 H 3.345908 2.317158 6.386579 3.352811 2.059629 35 H 4.387938 4.966716 6.945252 2.534300 5.202382 36 H 4.787618 3.925341 5.467871 3.116197 5.151499 37 H 3.827580 4.629672 7.092733 3.850184 5.928581 38 H 5.212932 4.584249 6.350793 0.972465 2.488915 39 H 6.458361 4.491678 4.493329 2.328565 3.847878 40 H 6.948935 2.570449 2.608363 5.836198 5.085226 41 H 8.352756 5.191101 2.597613 4.752798 5.392146 42 H 5.822813 3.152398 5.825031 4.845583 2.128041 43 H 2.452463 6.815593 11.105602 6.150838 6.683288 44 H 8.043894 6.190521 6.756439 4.633800 3.130097 45 H 4.439357 8.714724 12.667053 7.041145 8.081405 46 H 4.898131 7.387233 10.111244 3.882063 5.891281 47 H 6.780327 10.858689 14.518049 8.493231 9.731111 48 H 7.108234 9.845371 12.366722 6.148176 8.025930 6 7 8 9 10 6 N 0.000000 7 N 5.130208 0.000000 8 N 6.979879 2.254800 0.000000 9 N 7.612526 10.697660 12.767624 0.000000 10 C 3.203331 2.980943 4.424052 10.334133 0.000000 11 C 2.491409 4.471370 5.864619 10.046104 1.558378 12 C 3.550916 2.430183 3.603345 10.352949 1.548996 13 C 4.652133 3.361879 4.203245 11.780122 1.536037 14 C 3.034501 5.407028 6.926078 10.127829 2.553807 15 C 1.297412 4.929549 6.487562 8.869533 2.546973 16 C 5.509443 4.205300 4.389341 12.885686 2.574316 17 C 5.475696 3.644501 4.510069 12.167474 2.548399 18 C 1.379280 6.026977 7.802380 6.864838 4.411138 19 C 6.842318 5.099528 4.859782 14.184082 3.864225 20 C 6.815210 4.634883 4.968034 13.523716 3.842647 21 C 6.048936 2.199934 1.323592 12.300508 3.533900 22 C 2.314152 6.502269 7.984885 7.766181 4.791639 23 C 7.380611 5.253449 5.111312 14.449553 4.328439 24 C 2.458194 6.738539 8.669396 5.389345 5.515876 25 C 6.440605 1.321886 1.355359 11.802458 4.085023 26 C 3.736010 7.974125 9.820931 4.831786 6.818730 27 C 2.841280 6.461576 8.565969 4.832362 5.546696 28 C 4.873809 8.820776 10.747320 3.509321 7.911952 29 C 4.223879 7.475282 9.609400 3.509806 6.840855 30 C 5.069603 8.599300 10.651760 2.595181 7.922405 31 C 6.470750 9.730252 11.798355 1.159990 9.243881 32 H 3.327940 4.961096 5.978700 10.940098 2.140779 33 H 2.963459 2.720338 4.198948 9.367672 2.164665 34 H 3.990561 3.305011 3.917097 10.997120 2.197729 35 H 2.808302 5.334507 7.110432 9.346989 2.829891 36 H 4.068552 5.512316 6.830468 11.091488 2.771283 37 H 3.275030 6.411627 7.883634 10.194396 3.500352 38 H 3.769278 1.992709 4.082572 9.652340 1.934925 39 H 5.246849 3.540247 4.826682 11.463722 2.713361 40 H 7.577848 5.922299 5.387338 15.027112 4.725781 41 H 7.554691 5.218442 5.569601 13.929735 4.711382 42 H 6.374829 3.227741 2.152807 12.896542 3.924931 43 H 3.356706 7.350381 8.732269 7.730811 5.807798 44 H 7.161870 2.101101 2.150378 12.001162 4.923959 45 H 4.090999 8.430782 10.131019 5.633760 7.125993 46 H 2.472334 5.646490 7.817351 5.650043 4.743991 47 H 5.836486 9.801824 11.668923 3.492021 8.899861 48 H 4.856298 7.559760 9.748133 3.492520 7.153826 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528221 0.000000 14 C 1.532140 3.910870 3.075592 0.000000 15 C 1.507521 2.900497 3.870883 2.495283 0.000000 16 C 3.167042 3.088360 1.393887 3.838193 4.492070 17 C 3.566962 3.638549 1.394847 3.628179 4.912571 18 C 3.672773 4.411390 5.890099 4.293251 2.217667 19 C 4.447826 4.387818 2.448940 4.861230 5.831795 20 C 4.744538 4.798091 2.438510 4.689345 6.168515 21 C 4.829731 2.528403 3.456350 6.032833 5.413945 22 C 3.915464 4.550951 6.181934 4.770539 2.436321 23 C 5.075481 5.073376 2.792502 5.193756 6.529325 24 C 4.940980 5.523164 7.020987 5.352673 3.585935 25 C 5.612392 3.475132 4.082718 6.531254 6.171735 26 C 6.160034 6.702697 8.326472 6.588448 4.722506 27 C 5.225785 5.709776 7.008745 5.442065 4.126389 28 C 7.353888 7.816286 9.424190 7.673990 5.972473 29 C 6.587165 6.980119 8.277209 6.709935 5.511085 30 C 7.538242 7.937870 9.403602 7.727611 6.302779 31 C 8.918949 9.261486 10.705328 9.041610 7.719889 32 H 1.093373 2.820519 2.635033 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184086 2.624490 34 H 2.746387 1.088997 2.863278 4.224670 3.072199 35 H 2.167524 4.191361 3.541623 1.090540 2.755536 36 H 2.171110 4.245544 2.704466 1.092564 3.447494 37 H 2.163683 4.706012 4.018134 1.092475 2.726295 38 H 3.224456 2.424207 2.713723 3.780621 3.754815 39 H 3.754481 3.880298 2.130390 3.633523 4.938753 40 H 5.160768 5.067978 3.424295 5.641863 6.474512 41 H 5.625573 5.706116 3.422494 5.392036 7.024178 42 H 4.987884 2.864176 3.752710 6.272043 5.568979 43 H 4.950324 5.421574 7.181498 5.813795 3.495962 44 H 6.467538 4.458240 4.880704 7.254563 7.021161 45 H 6.338570 6.920473 8.607300 6.861654 4.845981 46 H 4.582748 5.062552 6.147616 4.727561 3.726329 47 H 8.289234 8.742051 10.415490 8.629873 6.866070 48 H 7.054318 7.379606 8.512986 7.064483 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630506 6.796653 0.000000 19 C 1.383863 2.783039 7.992247 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512009 4.146706 6.838841 4.231491 4.779795 22 C 6.655496 7.280578 1.367523 8.010906 8.550743 23 C 2.364916 2.384082 8.635230 1.385969 1.384973 24 C 7.900469 7.769709 1.475712 9.253992 9.142551 25 C 4.684221 4.172509 7.311535 5.295709 4.835351 26 C 9.124052 9.134247 2.510025 10.489328 10.501493 27 C 8.073589 7.529091 2.484006 9.380067 8.907222 28 C 10.313312 10.122982 3.780484 11.671284 11.503095 29 C 9.392359 8.694613 3.763632 10.680618 10.061093 30 C 10.434866 9.928075 4.269693 11.759595 11.305316 31 C 11.782592 11.147448 5.704861 13.092305 12.514226 32 H 2.751665 3.850956 4.310081 3.981711 4.821173 33 H 4.138223 4.472344 3.619494 5.461280 5.724317 34 H 2.923704 4.160183 4.698480 4.202707 5.157785 35 H 4.564591 3.834061 4.109974 5.586479 4.990239 36 H 3.376019 3.006306 5.356496 4.162959 3.855165 37 H 4.557556 4.631631 4.321684 5.525985 5.585399 38 H 3.997476 2.872518 4.912972 5.045500 4.186863 39 H 3.350781 1.082977 6.587291 3.865981 2.145394 40 H 2.151584 3.865424 8.647373 1.082440 3.409944 41 H 3.839248 2.163307 8.901986 3.399854 1.083114 42 H 3.413209 4.633290 7.090317 4.059785 5.146773 43 H 7.572775 8.317649 2.212348 8.917921 9.574974 44 H 5.568699 4.711553 8.037500 6.063709 5.265593 45 H 9.261998 9.535340 2.740330 10.627880 10.875427 46 H 7.296600 6.558263 2.673216 8.560917 7.928041 47 H 11.252694 11.158000 4.654811 12.618319 12.535829 48 H 9.717674 8.765318 4.630806 10.952088 10.099489 21 22 23 24 25 21 C 0.000000 22 C 6.887680 0.000000 23 C 4.793420 8.844213 0.000000 24 C 7.842729 2.537908 9.783348 0.000000 25 C 2.091263 7.715989 5.337619 8.015551 0.000000 26 C 8.968412 3.031608 11.090593 1.400527 9.218789 27 C 7.911551 3.763481 9.721499 1.400276 7.722557 28 C 9.998819 4.411699 12.189118 2.421695 10.037735 29 C 9.059297 4.946477 10.951836 2.422007 8.677752 30 C 10.040711 5.207962 12.127607 2.794165 9.793359 31 C 11.272685 6.619175 13.399299 4.229356 10.873909 32 H 4.832701 4.221128 4.846497 5.693969 5.970456 33 H 3.238998 3.841488 6.110580 4.617121 3.884517 34 H 2.644551 4.518969 5.146542 5.956994 4.136227 35 H 6.343362 4.880551 5.735439 4.918456 6.513513 36 H 6.019903 5.791783 4.337638 6.413274 6.495693 37 H 6.910548 4.657053 5.955714 5.393438 7.551909 38 H 3.704731 5.656192 5.087465 5.588546 3.184602 39 H 4.596101 7.261506 3.369174 7.389672 4.183229 40 H 4.721917 8.516124 2.161383 9.973633 6.026192 41 H 5.584300 9.420552 2.144243 9.811915 5.309272 42 H 1.080325 6.935384 4.875493 8.213333 3.150623 43 H 7.626690 1.079884 9.814458 2.942686 8.520562 44 H 3.135518 8.553114 5.900933 8.605660 1.080409 45 H 9.184140 2.744611 11.344268 2.162193 9.659285 46 H 7.221752 4.025469 8.807193 2.146568 6.913617 47 H 10.898981 5.074873 13.184655 3.404355 11.000293 48 H 9.326652 5.884769 11.093077 3.404982 8.707160 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803857 6.149268 8.073747 7.527734 8.391016 33 H 5.757291 4.827905 6.831878 6.066476 6.965131 34 H 7.023173 6.362201 8.230411 7.672274 8.517034 35 H 6.212271 4.762108 7.163610 5.942666 7.048648 36 H 7.669775 6.422914 8.738807 7.661577 8.736411 37 H 6.492511 5.654591 7.606937 6.901215 7.786367 38 H 6.948029 5.177585 7.789652 6.253897 7.489198 39 H 8.782709 6.971047 9.663693 8.043905 9.336446 40 H 11.150959 10.207275 12.381645 11.535083 12.558650 41 H 11.193657 9.449158 12.122504 10.524410 11.819324 42 H 9.270686 8.448173 10.383288 9.653540 10.557881 43 H 2.929509 4.299332 4.257943 5.300040 5.282923 44 H 9.812647 8.162130 10.524310 8.998216 10.153063 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279503 3.311491 0.000000 34 H 9.881332 2.593536 1.778255 0.000000 35 H 8.297993 3.058455 4.283629 4.731036 0.000000 36 H 10.024103 2.492617 4.743883 4.530630 1.775885 37 H 9.105264 2.474387 4.898082 4.856639 1.774421 38 H 8.656192 4.034876 2.572565 3.479094 3.481424 39 H 10.486851 4.306825 4.508512 4.617305 3.519991 40 H 13.918072 4.511802 6.141407 4.678097 6.462038 41 H 12.964678 5.797148 6.571473 6.157610 5.546153 42 H 11.838100 4.756392 3.632117 2.540629 6.742239 43 H 6.622845 5.156466 4.671861 5.293219 5.938654 44 H 11.138436 6.907501 4.774778 5.187892 7.120392 45 H 4.583639 6.828255 6.012014 7.076091 6.644556 46 H 4.597385 5.589713 4.282879 5.827217 3.960508 47 H 2.675785 8.947613 7.746471 9.088448 8.163695 48 H 2.675810 8.059888 6.517214 8.175333 6.187966 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979992 4.815650 0.000000 39 H 3.152225 4.691219 2.393734 0.000000 40 H 4.970848 6.179629 6.022955 4.948343 0.000000 41 H 4.520056 6.286703 4.733837 2.493972 4.298048 42 H 6.245967 7.042899 4.522088 5.254155 4.318574 43 H 6.830372 5.623674 6.644676 8.319340 9.355861 44 H 7.183410 8.308055 3.708458 4.557855 6.825109 45 H 7.949709 6.655188 7.500006 9.294439 11.201747 46 H 5.631389 5.100111 4.218999 5.944174 9.440428 47 H 9.706751 8.492908 8.835927 10.724538 13.291424 48 H 7.931972 7.348914 6.309274 8.009162 11.863834 41 42 43 44 45 41 H 0.000000 42 H 6.041993 0.000000 43 H 10.463757 7.606430 0.000000 44 H 5.539887 4.166540 9.360671 0.000000 45 H 11.637179 9.364510 2.295323 10.334869 0.000000 46 H 8.426013 7.827624 4.765937 7.323119 4.294904 47 H 13.175530 11.236850 4.714740 11.497120 2.454857 48 H 10.459971 10.014472 6.315970 8.904412 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off 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 0.0627194 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9415568038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8994394625 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1621 1428. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1607 720. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 3 cycles NFock= 3 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 0.000000556 -0.000003554 -0.000002288 2 9 0.000000385 -0.000002242 -0.000000356 3 9 -0.000000329 0.000002010 0.000000457 4 8 -0.000000242 0.000001657 0.000000647 5 7 0.000000263 -0.000000892 0.000003079 6 7 -0.000000007 -0.000000429 -0.000001595 7 7 -0.000000195 0.000000348 0.000004035 8 7 0.000000370 -0.000000512 0.000005753 9 7 -0.000000396 0.000001952 -0.000000498 10 6 -0.000000013 0.000000179 0.000000225 11 6 0.000000032 -0.000000371 -0.000001798 12 6 0.000000248 -0.000001328 0.000001483 13 6 -0.000000083 0.000000654 0.000000348 14 6 -0.000000261 0.000001149 -0.000003062 15 6 0.000000188 -0.000001157 -0.000001875 16 6 0.000000097 -0.000000571 -0.000000049 17 6 -0.000000469 0.000002362 0.000000483 18 6 0.000000308 -0.000001502 -0.000001769 19 6 -0.000000066 -0.000000119 -0.000000076 20 6 -0.000000504 0.000002837 0.000000673 21 6 0.000000452 -0.000001585 0.000004192 22 6 0.000000522 -0.000003216 -0.000002180 23 6 -0.000000207 0.000001577 0.000000457 24 6 0.000000107 -0.000000829 -0.000001532 25 6 -0.000000008 0.000000468 0.000005589 26 6 0.000000207 -0.000001798 -0.000002058 27 6 -0.000000178 0.000000877 -0.000000755 28 6 0.000000137 -0.000001106 -0.000001737 29 6 -0.000000315 0.000001649 -0.000000560 30 6 -0.000000167 0.000000621 -0.000000994 31 6 -0.000000130 0.000001354 -0.000000852 32 1 0.000000192 -0.000001410 -0.000002154 33 1 0.000000266 -0.000001471 0.000001602 34 1 0.000000469 -0.000002550 0.000001093 35 1 -0.000000427 0.000002161 -0.000002712 36 1 -0.000000368 0.000001734 -0.000003033 37 1 -0.000000208 0.000000700 -0.000004422 38 1 -0.000000283 0.000001816 0.000001894 39 1 -0.000000566 0.000003333 0.000000765 40 1 0.000000214 -0.000001133 -0.000000185 41 1 -0.000000694 0.000004181 0.000000942 42 1 0.000000586 -0.000002815 0.000003801 43 1 0.000000702 -0.000004341 -0.000002306 44 1 -0.000000164 0.000001626 0.000006528 45 1 0.000000492 -0.000003086 -0.000002622 46 1 -0.000000296 0.000001659 -0.000000459 47 1 0.000000289 -0.000001837 -0.000002132 48 1 -0.000000504 0.000002948 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006528 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000481 RMS 0.000000110 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= 3.18D-12 DEPred=-2.12D-11 R=-1.50D-01 Trust test=-1.50D-01 RLast= 4.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00138 0.00310 0.00402 0.00503 0.00666 Eigenvalues --- 0.00805 0.00936 0.01130 0.01401 0.01496 Eigenvalues --- 0.01694 0.01854 0.01929 0.02086 0.02101 Eigenvalues --- 0.02145 0.02155 0.02162 0.02193 0.02203 Eigenvalues --- 0.02212 0.02216 0.02218 0.02236 0.02250 Eigenvalues --- 0.02259 0.02277 0.02288 0.02310 0.02462 Eigenvalues --- 0.02509 0.02562 0.02703 0.03188 0.03888 Eigenvalues --- 0.04928 0.05055 0.05309 0.05518 0.05611 Eigenvalues --- 0.05691 0.06015 0.06456 0.06566 0.06966 Eigenvalues --- 0.07588 0.08291 0.08441 0.09327 0.12491 Eigenvalues --- 0.14765 0.14969 0.15544 0.15945 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16015 Eigenvalues --- 0.16032 0.16069 0.16160 0.16316 0.17182 Eigenvalues --- 0.17486 0.19430 0.19774 0.21950 0.22264 Eigenvalues --- 0.22764 0.23013 0.23371 0.23858 0.24018 Eigenvalues --- 0.24159 0.24722 0.24791 0.24955 0.25083 Eigenvalues --- 0.25262 0.25494 0.25886 0.26549 0.27232 Eigenvalues --- 0.28060 0.28788 0.29375 0.30420 0.31842 Eigenvalues --- 0.32473 0.32581 0.33259 0.34385 0.34514 Eigenvalues --- 0.34538 0.34590 0.34670 0.34856 0.35071 Eigenvalues --- 0.35402 0.35489 0.35517 0.35562 0.35649 Eigenvalues --- 0.35730 0.35758 0.36001 0.36074 0.36197 Eigenvalues --- 0.36309 0.40394 0.41251 0.41987 0.42690 Eigenvalues --- 0.43063 0.43475 0.44369 0.45646 0.46004 Eigenvalues --- 0.46464 0.46843 0.47425 0.47634 0.47782 Eigenvalues --- 0.47924 0.48858 0.49517 0.50182 0.51882 Eigenvalues --- 0.52704 0.53711 0.54738 0.56336 0.60826 Eigenvalues --- 0.64724 0.65278 1.28722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.25876346D-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: 0.66977 0.33023 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003463 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 3.29769 0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 -0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 -0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 0.00000 -0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 -0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 -0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 -0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 -0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 -0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 -0.00000 0.00000 -0.00000 0.00000 1.91104 A5 2.26772 0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 -0.00000 -0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 0.00000 -0.00000 0.00000 -0.00000 1.79218 A8 1.79123 -0.00000 -0.00000 -0.00000 -0.00000 1.79122 A9 1.87558 -0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 -0.00000 -0.00000 -0.00000 -0.00000 1.91077 A14 1.92110 0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 -0.00000 -0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A17 1.85604 0.00000 -0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 -0.00000 0.00000 0.00000 1.89807 A20 1.87429 -0.00000 -0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 -0.00000 -0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 -0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 0.00000 -0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 -0.00000 -0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 -0.00000 0.00000 0.00000 1.92576 A31 1.92862 0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90018 0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 -0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 -0.00000 -0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 0.00000 0.00000 -0.00000 0.00000 2.18401 A39 2.08222 0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 -0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06015 0.00000 -0.00000 0.00000 0.00000 2.06015 A44 2.09044 -0.00000 -0.00000 -0.00000 -0.00000 2.09044 A45 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A46 2.07385 0.00000 0.00000 0.00000 0.00000 2.07385 A47 2.20548 -0.00000 -0.00000 -0.00000 -0.00000 2.20548 A48 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 A49 2.11168 -0.00000 0.00000 0.00000 0.00000 2.11168 A50 2.12498 0.00000 -0.00000 -0.00000 -0.00000 2.12498 A51 2.06630 0.00000 -0.00000 -0.00000 -0.00000 2.06630 A52 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A53 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A54 1.92756 0.00000 -0.00000 0.00000 0.00000 1.92756 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21416 -0.00000 0.00000 0.00000 0.00000 2.21416 A57 1.92096 0.00000 -0.00000 0.00000 0.00000 1.92096 A58 2.11087 -0.00000 0.00000 -0.00000 -0.00000 2.11087 A59 2.25126 -0.00000 -0.00000 0.00000 0.00000 2.25126 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08399 -0.00000 0.00000 0.00000 0.00000 2.08399 A62 2.13095 0.00000 -0.00000 -0.00000 -0.00000 2.13095 A63 2.12093 -0.00000 -0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00264 0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12366 -0.00000 -0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 -0.00000 -0.00000 0.00000 0.00000 2.15687 A69 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 -0.00000 -0.00000 0.00000 0.00000 2.10180 A71 2.07407 -0.00000 0.00000 -0.00000 0.00000 2.07407 A72 2.10749 -0.00000 -0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.585339D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763095 -1.701500 2.596166 2 9 0 -3.549689 -0.999417 1.766640 3 9 0 -6.991895 -0.956783 -1.398833 4 8 0 -0.814838 0.236358 -1.265762 5 7 0 -2.119021 2.019099 0.700635 6 7 0 1.555728 -1.052760 0.249878 7 7 0 -1.848837 2.725726 -0.421654 8 7 0 -3.658590 3.572140 0.623576 9 7 0 8.633008 0.990590 -1.670379 10 6 0 -1.514118 -0.222421 -0.134668 11 6 0 -0.878740 -1.580940 0.288731 12 6 0 -1.367022 0.817477 1.003912 13 6 0 -2.998758 -0.433018 -0.467689 14 6 0 -0.818926 -2.561888 -0.886690 15 6 0 0.489454 -1.408520 0.897776 16 6 0 -3.943049 -0.805873 0.487412 17 6 0 -3.470917 -0.247673 -1.767039 18 6 0 2.658960 -0.984344 1.074868 19 6 0 -5.286157 -0.988153 0.208283 20 6 0 -4.810087 -0.419956 -2.100248 21 6 0 -3.203581 2.529750 1.300546 22 6 0 2.417500 -1.300502 2.383249 23 6 0 -5.695430 -0.787291 -1.100556 24 6 0 3.953998 -0.573998 0.498484 25 6 0 -2.799164 3.644563 -0.421958 26 6 0 5.152194 -0.726560 1.207376 27 6 0 3.990392 -0.016998 -0.785728 28 6 0 6.357602 -0.323790 0.655619 29 6 0 5.190408 0.387274 -1.349046 30 6 0 6.379634 0.236256 -0.627187 31 6 0 7.625819 0.653153 -1.204244 32 1 0 -1.530272 -1.997731 1.061554 33 1 0 -0.312848 1.081527 1.107280 34 1 0 -1.734956 0.429351 1.952540 35 1 0 -0.160237 -2.178856 -1.666878 36 1 0 -1.815056 -2.714626 -1.308700 37 1 0 -0.436410 -3.527131 -0.546855 38 1 0 -1.012609 1.183187 -1.366204 39 1 0 -2.758084 0.032975 -2.532511 40 1 0 -5.983071 -1.274443 0.985473 41 1 0 -5.164004 -0.273642 -3.113397 42 1 0 -3.612888 2.120627 2.212789 43 1 0 3.102406 -1.307329 3.218119 44 1 0 -2.866837 4.390540 -1.200561 45 1 0 5.152726 -1.174233 2.194905 46 1 0 3.064088 0.097098 -1.336031 47 1 0 7.280627 -0.446700 1.210500 48 1 0 5.210052 0.820202 -2.342719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447599 0.000000 3 F 8.755255 4.676625 0.000000 4 O 4.599962 4.266382 6.292641 0.000000 5 N 5.073705 3.506368 6.083465 2.957326 0.000000 6 N 2.560116 5.326228 8.705706 3.094927 4.810746 7 N 5.960684 4.643083 6.400531 2.824647 1.353460 8 N 7.159167 4.713554 5.975969 4.773255 2.188183 9 N 9.348063 12.813717 15.748130 9.486537 11.058285 10 C 3.851081 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107467 6.372449 2.392301 3.829914 12 C 3.663047 2.940561 6.368703 2.407078 1.449611 13 C 5.014757 2.369928 4.133582 2.419606 2.855135 14 C 3.920886 4.115647 6.398766 2.823808 5.019491 15 C 1.745062 4.151743 7.838946 3.014581 4.311795 16 C 5.234193 1.352264 3.588336 3.734376 3.369422 17 C 6.251242 3.613616 3.610499 2.745964 3.613211 18 C 2.534356 6.247088 9.962880 4.363020 5.655955 19 C 6.542499 2.333222 2.343790 4.864661 4.395079 20 C 7.399933 4.108187 2.353817 4.133900 4.586477 21 C 5.942779 3.576599 5.813251 4.189472 1.340496 22 C 1.715573 6.006514 10.146872 5.111285 5.867791 23 C 7.497605 3.587481 1.341089 4.989521 4.889869 24 C 3.981632 7.621977 11.115706 5.148888 6.606556 25 C 7.097826 5.188430 6.301243 4.033041 2.089244 26 C 4.705681 8.724105 12.422731 6.530628 7.788838 27 C 4.968923 8.020758 11.039463 4.835790 6.609077 28 C 6.079664 9.992261 13.521484 7.446434 8.794561 29 C 6.287191 9.381883 12.256325 6.007720 7.764780 30 C 6.759468 10.288283 13.446806 7.222757 8.784577 31 C 8.190511 11.681144 14.707390 8.451165 10.022788 32 H 2.775305 2.360471 6.080001 3.304451 4.075758 33 H 3.334617 3.904130 7.419231 2.568587 2.075250 34 H 3.345899 2.317153 6.386587 3.352810 2.059629 35 H 4.387933 4.966741 6.945277 2.534296 5.202382 36 H 4.787616 3.925381 5.467888 3.116181 5.151502 37 H 3.827574 4.629698 7.092739 3.850180 5.928581 38 H 5.212956 4.584240 6.350780 0.972465 2.488919 39 H 6.458361 4.491678 4.493329 2.328566 3.847898 40 H 6.948918 2.570449 2.608362 5.836198 5.085217 41 H 8.352747 5.191101 2.597614 4.752799 5.392163 42 H 5.822788 3.152415 5.825115 4.845604 2.128041 43 H 2.452463 6.815569 11.105587 6.150851 6.683274 44 H 8.043909 6.190493 6.756425 4.633808 3.130097 45 H 4.439356 8.714701 12.667047 7.041151 8.081369 46 H 4.898132 7.387217 10.111252 3.882062 5.891241 47 H 6.780326 10.858662 14.518048 8.493233 9.731060 48 H 7.108234 9.845350 12.366734 6.148172 8.025875 6 7 8 9 10 6 N 0.000000 7 N 5.130202 0.000000 8 N 6.979861 2.254801 0.000000 9 N 7.612527 10.697621 12.767537 0.000000 10 C 3.203325 2.980934 4.424069 10.334117 0.000000 11 C 2.491409 4.471365 5.864632 10.046106 1.558379 12 C 3.550890 2.430184 3.603346 10.352894 1.548996 13 C 4.652131 3.361860 4.203276 11.780115 1.536037 14 C 3.034507 5.407018 6.926102 10.127849 2.553808 15 C 1.297412 4.929553 6.487559 8.869534 2.546973 16 C 5.509439 4.205272 4.389357 12.885673 2.574316 17 C 5.475699 3.644490 4.510126 12.167483 2.548399 18 C 1.379280 6.026976 7.802349 6.864838 4.411132 19 C 6.842316 5.099499 4.859806 14.184074 3.864225 20 C 6.815214 4.634867 4.968097 13.523729 3.842647 21 C 6.048910 2.199934 1.323592 12.300417 3.533917 22 C 2.314152 6.502279 7.984858 7.766180 4.791637 23 C 7.380612 5.253425 5.111359 14.449557 4.328440 24 C 2.458194 6.738526 8.669349 5.389345 5.515867 25 C 6.440597 1.321886 1.355359 11.802402 4.085027 26 C 3.736011 7.974112 9.820873 4.831785 6.818721 27 C 2.841280 6.461554 8.565919 4.832362 5.546685 28 C 4.873810 8.820755 10.747251 3.509321 7.911941 29 C 4.223880 7.475252 9.609338 3.509806 6.840842 30 C 5.069604 8.599270 10.651689 2.595181 7.922392 31 C 6.470750 9.730216 11.798275 1.159990 9.243866 32 H 3.327940 4.961092 5.978714 10.940100 2.140778 33 H 2.963426 2.720348 4.198942 9.367604 2.164663 34 H 3.990528 3.305012 3.917095 10.997055 2.197730 35 H 2.808305 5.334500 7.110458 9.347008 2.829894 36 H 4.068556 5.512297 6.830500 11.091505 2.771281 37 H 3.275043 6.411618 7.883654 10.194433 3.500352 38 H 3.769288 1.992706 4.082589 9.652333 1.934923 39 H 5.246854 3.540248 4.826746 11.463738 2.713361 40 H 7.577845 5.922267 5.387350 15.027099 4.725781 41 H 7.554697 5.218431 5.569675 13.929757 4.711382 42 H 6.374794 3.227741 2.152807 12.896432 3.924954 43 H 3.356706 7.350394 8.732235 7.730808 5.807797 44 H 7.161869 2.101100 2.150378 12.001118 4.923960 45 H 4.091000 8.430774 10.130963 5.633760 7.125985 46 H 2.472333 5.646469 7.817312 5.650043 4.743979 47 H 5.836487 9.801803 11.668849 3.492020 8.899850 48 H 4.856298 7.559725 9.748071 3.492521 7.153812 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528223 0.000000 14 C 1.532140 3.910869 3.075600 0.000000 15 C 1.507521 2.900488 3.870881 2.495283 0.000000 16 C 3.167048 3.088358 1.393888 3.838215 4.492067 17 C 3.566955 3.638556 1.394847 3.628176 4.912570 18 C 3.672773 4.411364 5.890095 4.293256 2.217667 19 C 4.447829 4.387818 2.448940 4.861251 5.831791 20 C 4.744533 4.798098 2.438510 4.689346 6.168512 21 C 4.829744 2.528403 3.456386 6.032857 5.413936 22 C 3.915464 4.550936 6.181928 4.770540 2.436321 23 C 5.075480 5.073380 2.792502 5.193768 6.529322 24 C 4.940981 5.523126 7.020982 5.352683 3.585935 25 C 5.612396 3.475133 4.082720 6.531260 6.171738 26 C 6.160036 6.702658 8.326466 6.588461 4.722506 27 C 5.225785 5.709733 7.008741 5.442077 4.126390 28 C 7.353889 7.816241 9.424183 7.674005 5.972474 29 C 6.587165 6.980070 8.277205 6.709950 5.511085 30 C 7.538243 7.937820 9.403596 7.727627 6.302780 31 C 8.918950 9.261433 10.705322 9.041628 7.719889 32 H 1.093373 2.820527 2.635026 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184078 2.624483 34 H 2.746386 1.088996 2.863283 4.224672 3.072181 35 H 2.167524 4.191356 3.541639 1.090540 2.755534 36 H 2.171110 4.245546 2.704475 1.092564 3.447494 37 H 2.163682 4.706011 4.018138 1.092475 2.726297 38 H 3.224458 2.424211 2.713714 3.780613 3.754829 39 H 3.754472 3.880307 2.130390 3.633507 4.938753 40 H 5.160774 5.067976 3.424296 5.641889 6.474508 41 H 5.625566 5.706124 3.422494 5.392031 7.024176 42 H 4.987901 2.864175 3.752762 6.272077 5.568963 43 H 4.950324 5.421559 7.181491 5.813796 3.495962 44 H 6.467541 4.458241 4.880698 7.254564 7.021168 45 H 6.338572 6.920440 8.607294 6.861665 4.845982 46 H 4.582746 5.062511 6.147613 4.727570 3.726329 47 H 8.289237 8.742006 10.415483 8.629890 6.866071 48 H 7.054318 7.379556 8.512982 7.064498 6.144271 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630496 6.796655 0.000000 19 C 1.383863 2.783039 7.992238 0.000000 20 C 2.756205 1.390715 8.135513 2.424625 0.000000 21 C 3.512034 4.146761 6.838800 4.231525 4.779856 22 C 6.655482 7.280577 1.367523 8.010891 8.550739 23 C 2.364916 2.384082 8.635227 1.385970 1.384973 24 C 7.900459 7.769713 1.475712 9.253983 9.142556 25 C 4.684208 4.172529 7.311524 5.295696 4.835368 26 C 9.124039 9.134250 2.510025 10.489317 10.501497 27 C 8.073580 7.529098 2.484007 9.380062 8.907232 28 C 10.313298 10.122986 3.780483 11.671273 11.503101 29 C 9.392349 8.694621 3.763632 10.680613 10.061105 30 C 10.434853 9.928082 4.269692 11.759586 11.305326 31 C 11.782578 11.147455 5.704860 13.092296 12.514238 32 H 2.751664 3.850941 4.310081 3.981706 4.821157 33 H 4.138222 4.472347 3.619463 5.461280 5.724321 34 H 2.923706 4.160192 4.698440 4.202711 5.157795 35 H 4.564616 3.834071 4.109976 5.586507 4.990256 36 H 3.376050 3.006294 5.356500 4.162990 3.855162 37 H 4.557573 4.631623 4.321698 5.526001 5.585394 38 H 3.997466 2.872509 4.912987 5.045487 4.186852 39 H 3.350782 1.082977 6.587298 3.865980 2.145394 40 H 2.151584 3.865424 8.647361 1.082440 3.409943 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413259 4.633361 7.090260 4.059850 5.146857 43 H 7.572758 8.317647 2.212348 8.917902 9.574968 44 H 5.568679 4.711563 8.037498 6.063686 5.265598 45 H 9.261984 9.535341 2.740330 10.627867 10.875428 46 H 7.296593 6.558272 2.673216 8.560915 7.928052 47 H 11.252679 11.158004 4.654811 12.618307 12.535835 48 H 9.717665 8.765329 4.630806 10.952085 10.099504 21 22 23 24 25 21 C 0.000000 22 C 6.887644 0.000000 23 C 4.793471 8.844203 0.000000 24 C 7.842672 2.537908 9.783348 0.000000 25 C 2.091263 7.715986 5.337620 8.015527 0.000000 26 C 8.968345 3.031606 11.090590 1.400527 9.218760 27 C 7.911493 3.763481 9.721503 1.400276 7.722527 28 C 9.998743 4.411698 12.189117 2.421695 10.037697 29 C 9.059228 4.946477 10.951841 2.422007 8.677713 30 C 10.040632 5.207961 12.127610 2.794165 9.793315 31 C 11.272599 6.619173 13.399302 4.229355 10.873857 32 H 4.832718 4.221127 4.846486 5.693969 5.970458 33 H 3.238988 3.841479 6.110582 4.617074 3.884519 34 H 2.644548 4.518937 5.146550 5.956945 4.136226 35 H 6.343384 4.880550 5.735464 4.918464 6.513523 36 H 6.019937 5.791784 4.337655 6.413282 6.495696 37 H 6.910567 4.657058 5.955720 5.393460 7.551914 38 H 3.704746 5.656214 5.087452 5.588555 3.184612 39 H 4.596159 7.261510 3.369173 7.389682 4.183263 40 H 4.721940 8.516106 2.161382 9.973622 6.026172 41 H 5.584367 9.420551 2.144243 9.811925 5.309298 42 H 1.080325 6.935327 4.875574 8.213259 3.150622 43 H 7.626647 1.079884 9.814445 2.942685 8.520559 44 H 3.135517 8.553120 5.900921 8.605648 1.080409 45 H 9.184076 2.744609 11.344262 2.162192 9.659261 46 H 7.221704 4.025470 8.807199 2.146568 6.913593 47 H 10.898899 5.074872 13.184652 3.404355 11.000252 48 H 9.326584 5.884769 11.093085 3.404982 8.707117 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803859 6.149268 8.073749 7.527735 8.391017 33 H 5.757246 4.827847 6.831824 6.066412 6.965068 34 H 7.023121 6.362150 8.230354 7.672217 8.516975 35 H 6.212280 4.762119 7.163622 5.942680 7.048662 36 H 7.669786 6.422922 8.738821 7.661588 8.736424 37 H 6.492535 5.654615 7.606967 6.901244 7.786398 38 H 6.948039 5.177588 7.789657 6.253894 7.489198 39 H 8.782719 6.971060 9.663705 8.043920 9.336460 40 H 11.150944 10.207267 12.381630 11.535074 12.558638 41 H 11.193666 9.449174 12.122517 10.524429 11.819341 42 H 9.270599 8.448102 10.383190 9.653456 10.557785 43 H 2.929506 4.299333 4.257940 5.300040 5.282921 44 H 9.812631 8.162111 10.524285 8.998188 10.153032 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871828 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279437 3.311502 0.000000 34 H 9.881269 2.593546 1.778255 0.000000 35 H 8.298009 3.058455 4.283614 4.731034 0.000000 36 H 10.024119 2.492618 4.743877 4.530640 1.775885 37 H 9.105299 2.474385 4.898077 4.856640 1.774421 38 H 8.656188 4.034876 2.572572 3.479097 3.481419 39 H 10.486866 4.306807 4.508517 4.617314 3.519990 40 H 13.918059 4.511802 6.141406 4.678100 6.462069 41 H 12.964697 5.797129 6.571478 6.157621 5.546165 42 H 11.837995 4.756417 3.632100 2.540624 6.742268 43 H 6.622842 5.156466 4.671855 5.293186 5.938652 44 H 11.138397 6.907501 4.774783 5.187891 7.120400 45 H 4.583639 6.828257 6.011978 7.076043 6.644563 46 H 4.597385 5.589711 4.282822 5.827171 3.960518 47 H 2.675785 8.947616 7.746418 9.088390 8.163708 48 H 2.675810 8.059888 6.517148 8.175277 6.187981 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979972 4.815645 0.000000 39 H 3.152193 4.691200 2.393730 0.000000 40 H 4.970887 6.179651 6.022942 4.948342 0.000000 41 H 4.520043 6.286691 4.733827 2.493971 4.298047 42 H 6.246019 7.042927 4.522106 5.254222 4.318630 43 H 6.830374 5.623679 6.644700 8.319345 9.355838 44 H 7.183405 8.308057 3.708464 4.557882 6.825078 45 H 7.949720 6.655210 7.500019 9.294446 11.201730 46 H 5.631393 5.100130 4.219000 5.944188 9.440424 47 H 9.706766 8.492939 8.835933 10.724549 13.291407 48 H 7.931982 7.348943 6.309267 8.009179 11.863828 41 42 43 44 45 41 H 0.000000 42 H 6.042081 0.000000 43 H 10.463754 7.606363 0.000000 44 H 5.539902 4.166540 9.360678 0.000000 45 H 11.637184 9.364423 2.295319 10.334857 0.000000 46 H 8.426030 7.827567 4.765938 7.323105 4.294904 47 H 13.175542 11.236745 4.714737 11.497092 2.454857 48 H 10.459994 10.014392 6.315970 8.904380 4.956924 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833760 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9419382005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8998209177 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.33D-15 for 2634. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2403 918. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3447 3026. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 4 cycles NFock= 4 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 0.000000487 -0.000003374 -0.000002319 2 9 0.000000377 -0.000002268 -0.000000351 3 9 -0.000000562 0.000001991 0.000000373 4 8 -0.000000361 0.000001656 0.000000463 5 7 -0.000000054 -0.000000763 0.000003534 6 7 -0.000000179 -0.000000355 -0.000001466 7 7 -0.000000088 0.000000624 0.000004193 8 7 0.000000315 -0.000000873 0.000005478 9 7 -0.000000496 0.000001847 -0.000000492 10 6 -0.000000102 0.000000190 0.000000387 11 6 0.000000095 -0.000000361 -0.000001738 12 6 0.000000322 -0.000001369 0.000001318 13 6 -0.000000144 0.000000578 0.000000351 14 6 -0.000000297 0.000001199 -0.000003012 15 6 0.000000311 -0.000001230 -0.000001990 16 6 0.000000459 -0.000000445 -0.000000171 17 6 -0.000000462 0.000002415 0.000000488 18 6 0.000000403 -0.000001437 -0.000001702 19 6 -0.000000385 -0.000000175 -0.000000288 20 6 -0.000000415 0.000002854 0.000000616 21 6 0.000000549 -0.000001948 0.000004181 22 6 0.000000508 -0.000003315 -0.000002168 23 6 0.000000064 0.000001510 0.000000798 24 6 0.000000068 -0.000000853 -0.000001619 25 6 0.000000135 0.000000758 0.000005404 26 6 0.000000235 -0.000001652 -0.000002102 27 6 -0.000000196 0.000000809 -0.000000692 28 6 0.000000056 -0.000001038 -0.000001938 29 6 -0.000000164 0.000001577 -0.000000456 30 6 -0.000000142 0.000000563 -0.000000954 31 6 -0.000000035 0.000001462 -0.000000872 32 1 0.000000188 -0.000001443 -0.000002094 33 1 0.000000339 -0.000001477 0.000001611 34 1 0.000000429 -0.000002526 0.000001039 35 1 -0.000000458 0.000002149 -0.000002692 36 1 -0.000000400 0.000001721 -0.000003066 37 1 -0.000000195 0.000000665 -0.000004440 38 1 -0.000000191 0.000001822 0.000001926 39 1 -0.000000524 0.000003396 0.000000833 40 1 0.000000271 -0.000001163 -0.000000153 41 1 -0.000000713 0.000004205 0.000000953 42 1 0.000000497 -0.000002840 0.000003737 43 1 0.000000716 -0.000004373 -0.000002314 44 1 -0.000000184 0.000001660 0.000006541 45 1 0.000000487 -0.000003091 -0.000002548 46 1 -0.000000329 0.000001650 -0.000000473 47 1 0.000000271 -0.000001832 -0.000002126 48 1 -0.000000503 0.000002898 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006541 RMS 0.000001805 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 0.000000071 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= -1.59D-11 DEPred=-6.59D-11 R= 2.42D-01 Trust test= 2.42D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00175 0.00321 0.00331 0.00526 0.00593 Eigenvalues --- 0.00801 0.00920 0.01215 0.01386 0.01483 Eigenvalues --- 0.01693 0.01841 0.01927 0.02077 0.02101 Eigenvalues --- 0.02152 0.02160 0.02170 0.02192 0.02202 Eigenvalues --- 0.02210 0.02215 0.02216 0.02224 0.02250 Eigenvalues --- 0.02258 0.02276 0.02288 0.02309 0.02470 Eigenvalues --- 0.02511 0.02554 0.02703 0.03155 0.03882 Eigenvalues --- 0.04923 0.05125 0.05336 0.05558 0.05611 Eigenvalues --- 0.05691 0.05974 0.06464 0.06563 0.07110 Eigenvalues --- 0.07545 0.08243 0.08375 0.09320 0.12553 Eigenvalues --- 0.14525 0.15184 0.15556 0.15929 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16016 Eigenvalues --- 0.16029 0.16055 0.16184 0.16324 0.17165 Eigenvalues --- 0.17424 0.19412 0.20129 0.21935 0.22219 Eigenvalues --- 0.22678 0.22896 0.23288 0.23827 0.24006 Eigenvalues --- 0.24122 0.24689 0.24746 0.24974 0.25068 Eigenvalues --- 0.25261 0.25473 0.25835 0.26551 0.27288 Eigenvalues --- 0.28046 0.28952 0.29417 0.30423 0.31823 Eigenvalues --- 0.32319 0.32844 0.33474 0.34466 0.34516 Eigenvalues --- 0.34542 0.34607 0.34694 0.34866 0.35041 Eigenvalues --- 0.35404 0.35488 0.35516 0.35559 0.35641 Eigenvalues --- 0.35723 0.35750 0.36000 0.36076 0.36192 Eigenvalues --- 0.36394 0.40262 0.41318 0.41980 0.42684 Eigenvalues --- 0.43065 0.43511 0.44158 0.45658 0.46270 Eigenvalues --- 0.46478 0.46826 0.47440 0.47629 0.47789 Eigenvalues --- 0.47939 0.48794 0.49458 0.49992 0.51903 Eigenvalues --- 0.52721 0.53667 0.54772 0.56381 0.61104 Eigenvalues --- 0.64950 0.65886 1.28783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-7.01219483D-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: 0.81942 0.18058 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001537 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 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 -0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 -0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 -0.00000 -0.00000 -0.00000 2.94491 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 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84880 -0.00000 -0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.265664D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763100 -1.701492 2.596173 2 9 0 -3.549693 -0.999426 1.766640 3 9 0 -6.991890 -0.956790 -1.398844 4 8 0 -0.814836 0.236362 -1.265753 5 7 0 -2.119028 2.019102 0.700636 6 7 0 1.555729 -1.052752 0.249884 7 7 0 -1.848829 2.725735 -0.421645 8 7 0 -3.658608 3.572131 0.623552 9 7 0 8.633009 0.990579 -1.670393 10 6 0 -1.514118 -0.222417 -0.134660 11 6 0 -0.878739 -1.580934 0.288742 12 6 0 -1.367030 0.817482 1.003919 13 6 0 -2.998757 -0.433018 -0.467686 14 6 0 -0.818925 -2.561885 -0.886677 15 6 0 0.489456 -1.408512 0.897785 16 6 0 -3.943049 -0.805878 0.487410 17 6 0 -3.470912 -0.247669 -1.767037 18 6 0 2.658963 -0.984340 1.074872 19 6 0 -5.286156 -0.988162 0.208278 20 6 0 -4.810081 -0.419954 -2.100250 21 6 0 -3.203605 2.529742 1.300527 22 6 0 2.417506 -1.300500 2.383253 23 6 0 -5.695426 -0.787296 -1.100562 24 6 0 3.954001 -0.573998 0.498483 25 6 0 -2.799162 3.644565 -0.421965 26 6 0 5.152200 -0.726579 1.207365 27 6 0 3.990390 -0.016980 -0.785721 28 6 0 6.357608 -0.323812 0.655604 29 6 0 5.190406 0.387289 -1.349042 30 6 0 6.379636 0.236251 -0.627194 31 6 0 7.625820 0.653145 -1.204255 32 1 0 -1.530270 -1.997724 1.061567 33 1 0 -0.312856 1.081534 1.107294 34 1 0 -1.734969 0.429357 1.952546 35 1 0 -0.160240 -2.178853 -1.666868 36 1 0 -1.815056 -2.714627 -1.308684 37 1 0 -0.436405 -3.527126 -0.546841 38 1 0 -1.012600 1.183193 -1.366192 39 1 0 -2.758078 0.032984 -2.532505 40 1 0 -5.983071 -1.274455 0.985465 41 1 0 -5.163996 -0.273638 -3.113400 42 1 0 -3.612927 2.120613 2.212761 43 1 0 3.102415 -1.307329 3.218120 44 1 0 -2.866826 4.390544 -1.200566 45 1 0 5.152736 -1.174266 2.194888 46 1 0 3.064083 0.097132 -1.336016 47 1 0 7.280636 -0.446739 1.210477 48 1 0 5.210046 0.820231 -2.342709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447607 0.000000 3 F 8.755262 4.676625 0.000000 4 O 4.599961 4.266382 6.292640 0.000000 5 N 5.073712 3.506376 6.083464 2.957325 0.000000 6 N 2.560116 5.326229 8.705705 3.094923 4.810749 7 N 5.960683 4.643097 6.400546 2.824649 1.353460 8 N 7.159179 4.713559 5.975950 4.773245 2.188183 9 N 9.348064 12.813724 15.748125 9.486535 11.058298 10 C 3.851083 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107463 6.372450 2.392301 3.829913 12 C 3.663053 2.940564 6.368702 2.407079 1.449611 13 C 5.014761 2.369928 4.133583 2.419605 2.855135 14 C 3.920884 4.115636 6.398761 2.823810 5.019490 15 C 1.745062 4.151744 7.838947 3.014578 4.311797 16 C 5.234200 1.352264 3.588337 3.734376 3.369426 17 C 6.251245 3.613616 3.610499 2.745963 3.613206 18 C 2.534356 6.247094 9.962881 4.363018 5.655964 19 C 6.542506 2.333222 2.343790 4.864661 4.395083 20 C 7.399938 4.108187 2.353817 4.133899 4.586472 21 C 5.942793 3.576599 5.813228 4.189464 1.340496 22 C 1.715573 6.006523 10.146878 5.111284 5.867802 23 C 7.497611 3.587481 1.341089 4.989521 4.889868 24 C 3.981632 7.621983 11.115706 5.148886 6.606566 25 C 7.097831 5.188442 6.301248 4.033036 2.089245 26 C 4.705682 8.724115 12.422731 6.530627 7.788858 27 C 4.968922 8.020760 11.039458 4.835785 6.609076 28 C 6.079665 9.992270 13.521484 7.446433 8.794580 29 C 6.287191 9.381885 12.256319 6.007716 7.764781 30 C 6.759469 10.288290 13.446803 7.222755 8.784588 31 C 8.190512 11.681151 14.707386 8.451163 10.022800 32 H 2.775305 2.360466 6.080005 3.304452 4.075758 33 H 3.334618 3.904131 7.419231 2.568590 2.075250 34 H 3.345911 2.317154 6.386583 3.352810 2.059629 35 H 4.387933 4.966731 6.945266 2.534295 5.202380 36 H 4.787613 3.925366 5.467881 3.116186 5.151501 37 H 3.827570 4.629689 7.092737 3.850180 5.928581 38 H 5.212951 4.584244 6.350788 0.972465 2.488917 39 H 6.458363 4.491678 4.493329 2.328564 3.847890 40 H 6.948926 2.570449 2.608363 5.836198 5.085222 41 H 8.352752 5.191101 2.597614 4.752798 5.392157 42 H 5.822809 3.152406 5.825075 4.845593 2.128041 43 H 2.452463 6.815581 11.105594 6.150850 6.683288 44 H 8.043911 6.190508 6.756438 4.633804 3.130097 45 H 4.439358 8.714713 12.667049 7.041152 8.081395 46 H 4.898130 7.387215 10.111246 3.882054 5.891228 47 H 6.780327 10.858674 14.518048 8.493234 9.731085 48 H 7.108233 9.845350 12.366727 6.148166 8.025869 6 7 8 9 10 6 N 0.000000 7 N 5.130198 0.000000 8 N 6.979862 2.254800 0.000000 9 N 7.612527 10.697619 12.767554 0.000000 10 C 3.203325 2.980939 4.424061 10.334119 0.000000 11 C 2.491409 4.471367 5.864627 10.046105 1.558379 12 C 3.550896 2.430184 3.603346 10.352906 1.548996 13 C 4.652130 3.361871 4.203263 11.780115 1.536037 14 C 3.034507 5.407022 6.926091 10.127846 2.553807 15 C 1.297412 4.929550 6.487560 8.869534 2.546973 16 C 5.509439 4.205286 4.389351 12.885674 2.574316 17 C 5.475696 3.644498 4.510102 12.167477 2.548398 18 C 1.379280 6.026974 7.802360 6.864838 4.411134 19 C 6.842316 5.099515 4.859798 14.184074 3.864225 20 C 6.815211 4.634878 4.968071 13.523722 3.842647 21 C 6.048915 2.199934 1.323592 12.300440 3.533909 22 C 2.314152 6.502279 7.984876 7.766180 4.791641 23 C 7.380611 5.253439 5.111340 14.449553 4.328439 24 C 2.458194 6.738524 8.669362 5.389345 5.515869 25 C 6.440594 1.321886 1.355359 11.802405 4.085026 26 C 3.736010 7.974118 9.820901 4.831785 6.818725 27 C 2.841281 6.461542 8.565918 4.832362 5.546684 28 C 4.873809 8.820760 10.747278 3.509321 7.911945 29 C 4.223880 7.475241 9.609339 3.509806 6.840841 30 C 5.069603 8.599268 10.651704 2.595181 7.922394 31 C 6.470750 9.730214 11.798291 1.159990 9.243869 32 H 3.327940 4.961095 5.978709 10.940100 2.140779 33 H 2.963433 2.720343 4.198945 9.367620 2.164664 34 H 3.990538 3.305011 3.917096 10.997073 2.197729 35 H 2.808307 5.334501 7.110444 9.347007 2.829892 36 H 4.068556 5.512306 6.830486 11.091503 2.771282 37 H 3.275041 6.411622 7.883645 10.194425 3.500351 38 H 3.769279 1.992708 4.082580 9.652326 1.934924 39 H 5.246851 3.540250 4.826718 11.463729 2.713361 40 H 7.577845 5.922284 5.387347 15.027101 4.725781 41 H 7.554694 5.218440 5.569644 13.929747 4.711382 42 H 6.374804 3.227741 2.152807 12.896465 3.924943 43 H 3.356706 7.350395 8.732259 7.730809 5.807801 44 H 7.161862 2.101101 2.150378 12.001113 4.923961 45 H 4.090998 8.430787 10.131000 5.633760 7.125992 46 H 2.472336 5.646445 7.817295 5.650043 4.743975 47 H 5.836485 9.801814 11.668884 3.492020 8.899855 48 H 4.856299 7.559706 9.748061 3.492521 7.153809 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900491 3.870882 2.495283 0.000000 16 C 3.167045 3.088358 1.393887 3.838206 4.492068 17 C 3.566957 3.638553 1.394847 3.628176 4.912570 18 C 3.672773 4.411374 5.890097 4.293255 2.217667 19 C 4.447828 4.387818 2.448940 4.861243 5.831792 20 C 4.744534 4.798095 2.438510 4.689345 6.168513 21 C 4.829738 2.528403 3.456370 6.032846 5.413939 22 C 3.915463 4.550947 6.181932 4.770537 2.436321 23 C 5.075480 5.073378 2.792502 5.193763 6.529323 24 C 4.940981 5.523137 7.020983 5.352681 3.585935 25 C 5.612394 3.475132 4.082721 6.531257 6.171736 26 C 6.160034 6.702677 8.326468 6.588452 4.722506 27 C 5.225786 5.709736 7.008738 5.442081 4.126390 28 C 7.353888 7.816259 9.424185 7.673997 5.972473 29 C 6.587166 6.980075 8.277202 6.709953 5.511085 30 C 7.538243 7.937832 9.403596 7.727625 6.302779 31 C 8.918950 9.261445 10.705321 9.041625 7.719889 32 H 1.093373 2.820524 2.635028 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184080 2.624485 34 H 2.746387 1.088996 2.863280 4.224672 3.072189 35 H 2.167524 4.191357 3.541632 1.090540 2.755535 36 H 2.171110 4.245545 2.704471 1.092564 3.447494 37 H 2.163683 4.706011 4.018136 1.092475 2.726296 38 H 3.224457 2.424209 2.713719 3.780616 3.754822 39 H 3.754475 3.880303 2.130390 3.633512 4.938752 40 H 5.160771 5.067977 3.424295 5.641879 6.474509 41 H 5.625568 5.706120 3.422494 5.392032 7.024176 42 H 4.987894 2.864176 3.752737 6.272061 5.568970 43 H 4.950324 5.421572 7.181496 5.813793 3.495962 44 H 6.467540 4.458241 4.880704 7.254564 7.021164 45 H 6.338569 6.920463 8.607298 6.861652 4.845981 46 H 4.582749 5.062505 6.147608 4.727582 3.726329 47 H 8.289234 8.742027 10.415486 8.629878 6.866070 48 H 7.054320 7.379556 8.512978 7.064505 6.144271 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630500 6.796654 0.000000 19 C 1.383863 2.783039 7.992241 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512022 4.146736 6.838816 4.231510 4.779828 22 C 6.655489 7.280579 1.367523 8.010898 8.550741 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900461 7.769711 1.475712 9.253985 9.142553 25 C 4.684217 4.172524 7.311526 5.295706 4.835365 26 C 9.124044 9.134248 2.510025 10.489322 10.501495 27 C 8.073579 7.529092 2.484006 9.380060 8.907226 28 C 10.313303 10.122984 3.780483 11.671277 11.503098 29 C 9.392348 8.694615 3.763632 10.680611 10.061098 30 C 10.434855 9.928077 4.269692 11.759587 11.305321 31 C 11.782580 11.147450 5.704860 13.092297 12.514231 32 H 2.751664 3.850946 4.310081 3.981708 4.821162 33 H 4.138222 4.472346 3.619475 5.461280 5.724320 34 H 2.923704 4.160188 4.698456 4.202709 5.157790 35 H 4.564605 3.834065 4.109977 5.586495 4.990247 36 H 3.376037 3.006298 5.356499 4.162978 3.855162 37 H 4.557567 4.631625 4.321692 5.525996 5.585395 38 H 3.997471 2.872515 4.912979 5.045495 4.186859 39 H 3.350781 1.082977 6.587295 3.865980 2.145394 40 H 2.151584 3.865424 8.647365 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413234 4.633328 7.090284 4.059819 5.146817 43 H 7.572767 8.317650 2.212348 8.917911 9.574972 44 H 5.568692 4.711564 8.037496 6.063701 5.265602 45 H 9.261992 9.535342 2.740330 10.627874 10.875427 46 H 7.296589 6.558265 2.673215 8.560911 7.928045 47 H 11.252685 11.158002 4.654811 12.618312 12.535832 48 H 9.717662 8.765320 4.630805 10.952081 10.099495 21 22 23 24 25 21 C 0.000000 22 C 6.887666 0.000000 23 C 4.793448 8.844208 0.000000 24 C 7.842691 2.537908 9.783347 0.000000 25 C 2.091263 7.715993 5.337624 8.015529 0.000000 26 C 8.968377 3.031608 11.090591 1.400527 9.218774 27 C 7.911497 3.763480 9.721499 1.400276 7.722516 28 C 9.998775 4.411699 12.189117 2.421695 10.037710 29 C 9.059235 4.946476 10.951837 2.422007 8.677703 30 C 10.040653 5.207961 12.127607 2.794165 9.793317 31 C 11.272621 6.619174 13.399299 4.229356 10.873860 32 H 4.832712 4.221127 4.846490 5.693969 5.970459 33 H 3.238993 3.841488 6.110582 4.617088 3.884518 34 H 2.644549 4.518955 5.146546 5.956961 4.136227 35 H 6.343373 4.880549 5.735453 4.918464 6.513516 36 H 6.019922 5.791782 4.337648 6.413280 6.495696 37 H 6.910559 4.657051 5.955718 5.393453 7.551912 38 H 3.704739 5.656208 5.087460 5.588547 3.184607 39 H 4.596132 7.261510 3.369174 7.389677 4.183251 40 H 4.721929 8.516114 2.161383 9.973625 6.026184 41 H 5.584337 9.420553 2.144243 9.811920 5.309291 42 H 1.080325 6.935359 4.875536 8.213286 3.150623 43 H 7.626675 1.079884 9.814451 2.942685 8.520568 44 H 3.135518 8.553123 5.900933 8.605645 1.080409 45 H 9.184116 2.744612 11.344265 2.162192 9.659282 46 H 7.221694 4.025468 8.807193 2.146568 6.913568 47 H 10.898939 5.074874 13.184653 3.404355 11.000272 48 H 9.326582 5.884768 11.093078 3.404982 8.707097 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803857 6.149269 8.073748 7.527736 8.391017 33 H 5.757267 4.827853 6.831845 6.066420 6.965084 34 H 7.023146 6.362158 8.230378 7.672227 8.516992 35 H 6.212273 4.762126 7.163616 5.942685 7.048661 36 H 7.669778 6.422927 8.738814 7.661593 8.736423 37 H 6.492520 5.654618 7.606952 6.901244 7.786391 38 H 6.948035 5.177574 7.789653 6.253882 7.489190 39 H 8.782714 6.971053 9.663699 8.043912 9.336453 40 H 11.150950 10.207266 12.381636 11.535073 12.558640 41 H 11.193662 9.449166 12.122511 10.524420 11.819334 42 H 9.270641 8.448114 10.383233 9.653472 10.557816 43 H 2.929509 4.299330 4.257943 5.300038 5.282921 44 H 9.812638 8.162094 10.524291 8.998171 10.153028 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279453 3.311498 0.000000 34 H 9.881286 2.593543 1.778255 0.000000 35 H 8.298008 3.058455 4.283619 4.731034 0.000000 36 H 10.024117 2.492617 4.743879 4.530636 1.775885 37 H 9.105291 2.474386 4.898079 4.856641 1.774421 38 H 8.656181 4.034876 2.572568 3.479095 3.481419 39 H 10.486858 4.306814 4.508515 4.617309 3.519988 40 H 13.918061 4.511801 6.141406 4.678098 6.462056 41 H 12.964688 5.797136 6.571476 6.157616 5.546159 42 H 11.838027 4.756407 3.632108 2.540627 6.742253 43 H 6.622843 5.156465 4.671866 5.293206 5.938651 44 H 11.138392 6.907503 4.774781 5.187892 7.120395 45 H 4.583639 6.828255 6.012004 7.076073 6.644552 46 H 4.597385 5.589714 4.282818 5.827170 3.960534 47 H 2.675785 8.947614 7.746444 9.088418 8.163699 48 H 2.675810 8.059890 6.517150 8.175281 6.187991 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979981 4.815646 0.000000 39 H 3.152205 4.691206 2.393734 0.000000 40 H 4.970872 6.179644 6.022949 4.948343 0.000000 41 H 4.520047 6.286695 4.733834 2.493972 4.298048 42 H 6.245995 7.042915 4.522097 5.254190 4.318603 43 H 6.830371 5.623671 6.644694 8.319346 9.355848 44 H 7.183409 8.308057 3.708462 4.557874 6.825096 45 H 7.949708 6.655188 7.500018 9.294443 11.201738 46 H 5.631406 5.100143 4.218979 5.944179 9.440420 47 H 9.706756 8.492920 8.835930 10.724544 13.291414 48 H 7.931991 7.348950 6.309251 8.009169 11.863824 41 42 43 44 45 41 H 0.000000 42 H 6.042039 0.000000 43 H 10.463757 7.606402 0.000000 44 H 5.539902 4.166540 9.360683 0.000000 45 H 11.637182 9.364475 2.295327 10.334873 0.000000 46 H 8.426022 7.827564 4.765934 7.323075 4.294904 47 H 13.175536 11.236796 4.714740 11.497105 2.454857 48 H 10.459984 10.014397 6.315967 8.904352 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833760 0.0627196 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9418697198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8997524116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.33D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2382 721. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000523 -0.000003513 -0.000002355 2 9 0.000000388 -0.000002253 -0.000000369 3 9 -0.000000330 0.000002002 0.000000455 4 8 -0.000000245 0.000001711 0.000000592 5 7 0.000000166 -0.000000859 0.000003179 6 7 0.000000030 -0.000000474 -0.000001566 7 7 0.000000038 0.000000592 0.000003713 8 7 0.000000439 -0.000000797 0.000005762 9 7 -0.000000311 0.000001953 -0.000000564 10 6 0.000000035 0.000000121 0.000000156 11 6 0.000000039 -0.000000335 -0.000001753 12 6 0.000000326 -0.000001480 0.000001439 13 6 -0.000000056 0.000000727 0.000000208 14 6 -0.000000251 0.000001099 -0.000003080 15 6 0.000000235 -0.000001236 -0.000001817 16 6 0.000000075 -0.000000605 0.000000150 17 6 -0.000000523 0.000002410 0.000000416 18 6 0.000000214 -0.000001479 -0.000001784 19 6 -0.000000085 -0.000000145 -0.000000048 20 6 -0.000000484 0.000002839 0.000000703 21 6 0.000000136 -0.000001375 0.000004284 22 6 0.000000533 -0.000003210 -0.000002128 23 6 -0.000000201 0.000001598 0.000000351 24 6 0.000000114 -0.000000824 -0.000001509 25 6 -0.000000012 0.000000400 0.000005731 26 6 0.000000298 -0.000001717 -0.000002016 27 6 -0.000000161 0.000000896 -0.000000899 28 6 0.000000082 -0.000000981 -0.000001819 29 6 -0.000000148 0.000001513 -0.000000487 30 6 -0.000000028 0.000000679 -0.000001138 31 6 -0.000000471 0.000001247 -0.000000651 32 1 0.000000184 -0.000001378 -0.000002128 33 1 0.000000301 -0.000001450 0.000001599 34 1 0.000000424 -0.000002571 0.000001130 35 1 -0.000000437 0.000002165 -0.000002688 36 1 -0.000000379 0.000001732 -0.000003038 37 1 -0.000000219 0.000000701 -0.000004420 38 1 -0.000000290 0.000001831 0.000001921 39 1 -0.000000549 0.000003341 0.000000803 40 1 0.000000218 -0.000001149 -0.000000172 41 1 -0.000000697 0.000004184 0.000000963 42 1 0.000000600 -0.000002797 0.000003762 43 1 0.000000722 -0.000004326 -0.000002302 44 1 -0.000000147 0.000001582 0.000006550 45 1 0.000000463 -0.000003021 -0.000002556 46 1 -0.000000292 0.000001582 -0.000000479 47 1 0.000000257 -0.000001779 -0.000002092 48 1 -0.000000520 0.000002851 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006550 RMS 0.000001799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000443 RMS 0.000000112 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= 7.28D-12 DEPred=-1.27D-11 R=-5.75D-01 Trust test=-5.75D-01 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00179 0.00307 0.00377 0.00532 0.00607 Eigenvalues --- 0.00823 0.00918 0.01187 0.01403 0.01493 Eigenvalues --- 0.01720 0.01857 0.01924 0.02086 0.02101 Eigenvalues --- 0.02150 0.02158 0.02169 0.02194 0.02202 Eigenvalues --- 0.02211 0.02216 0.02220 0.02231 0.02249 Eigenvalues --- 0.02259 0.02276 0.02288 0.02312 0.02467 Eigenvalues --- 0.02510 0.02634 0.02716 0.03084 0.03904 Eigenvalues --- 0.04942 0.05091 0.05304 0.05556 0.05612 Eigenvalues --- 0.05688 0.05973 0.06453 0.06535 0.06971 Eigenvalues --- 0.07616 0.08328 0.08459 0.09322 0.12469 Eigenvalues --- 0.14745 0.15234 0.15681 0.15930 0.15997 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16024 Eigenvalues --- 0.16032 0.16056 0.16171 0.16345 0.17136 Eigenvalues --- 0.17659 0.19297 0.19611 0.21961 0.22232 Eigenvalues --- 0.22762 0.22942 0.23361 0.23878 0.24005 Eigenvalues --- 0.24283 0.24720 0.24832 0.24915 0.25075 Eigenvalues --- 0.25281 0.25532 0.25852 0.26634 0.27232 Eigenvalues --- 0.28108 0.28883 0.29405 0.30557 0.31882 Eigenvalues --- 0.32450 0.32544 0.33273 0.34506 0.34532 Eigenvalues --- 0.34537 0.34591 0.34700 0.34866 0.35045 Eigenvalues --- 0.35429 0.35489 0.35518 0.35568 0.35649 Eigenvalues --- 0.35733 0.35775 0.36014 0.36091 0.36243 Eigenvalues --- 0.36314 0.40202 0.41249 0.41996 0.42694 Eigenvalues --- 0.43047 0.43547 0.44333 0.45637 0.46329 Eigenvalues --- 0.46466 0.46823 0.47505 0.47647 0.47785 Eigenvalues --- 0.48023 0.48885 0.49504 0.50095 0.52009 Eigenvalues --- 0.52712 0.53726 0.54715 0.56406 0.61001 Eigenvalues --- 0.64826 0.65675 1.28814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.71667455D-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: 0.12489 0.87511 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002642 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 3.29769 -0.00000 -0.00000 0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 -0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 -0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 -0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 -0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 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3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00228 -0.00000 -0.00000 0.00000 0.00000 -0.00228 D99 -0.00228 -0.00000 -0.00000 0.00000 0.00000 -0.00228 D100 3.13897 -0.00000 -0.00000 0.00000 0.00000 3.13897 D101 -3.13064 0.00000 0.00000 -0.00000 -0.00000 -3.13064 D102 0.02405 0.00000 -0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11917 -0.00000 -0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 -0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00623 -0.00000 -0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 -0.00000 0.00000 0.00000 3.13695 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 3.12347 0.00000 0.00000 0.00000 0.00000 3.12347 D112 -0.01142 0.00000 0.00000 0.00000 0.00000 -0.01142 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 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D116 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00111 D118 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 0.00000 0.00000 -0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 -0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.654872D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763101 -1.701481 2.596174 2 9 0 -3.549697 -0.999445 1.766632 3 9 0 -6.991885 -0.956790 -1.398862 4 8 0 -0.814835 0.236376 -1.265742 5 7 0 -2.119039 2.019100 0.700653 6 7 0 1.555731 -1.052750 0.249884 7 7 0 -1.848834 2.725743 -0.421621 8 7 0 -3.658625 3.572122 0.623567 9 7 0 8.633015 0.990551 -1.670411 10 6 0 -1.514119 -0.222413 -0.134655 11 6 0 -0.878737 -1.580930 0.288742 12 6 0 -1.367038 0.817481 1.003931 13 6 0 -2.998756 -0.433015 -0.467687 14 6 0 -0.818922 -2.561876 -0.886682 15 6 0 0.489458 -1.408506 0.897784 16 6 0 -3.943050 -0.805887 0.487403 17 6 0 -3.470908 -0.247654 -1.767038 18 6 0 2.658966 -0.984335 1.074871 19 6 0 -5.286155 -0.988172 0.208264 20 6 0 -4.810076 -0.419940 -2.100256 21 6 0 -3.203623 2.529731 1.300538 22 6 0 2.417508 -1.300490 2.383253 23 6 0 -5.695422 -0.787295 -1.100575 24 6 0 3.954004 -0.573998 0.498481 25 6 0 -2.799171 3.644569 -0.421942 26 6 0 5.152199 -0.726541 1.207378 27 6 0 3.990399 -0.017026 -0.785743 28 6 0 6.357607 -0.323780 0.655614 29 6 0 5.190416 0.387236 -1.349068 30 6 0 6.379641 0.236237 -0.627204 31 6 0 7.625825 0.653123 -1.204269 32 1 0 -1.530266 -1.997724 1.061565 33 1 0 -0.312866 1.081535 1.107313 34 1 0 -1.734981 0.429348 1.952554 35 1 0 -0.160239 -2.178839 -1.666872 36 1 0 -1.815053 -2.714619 -1.308687 37 1 0 -0.436398 -3.527117 -0.546850 38 1 0 -1.012598 1.183208 -1.366174 39 1 0 -2.758073 0.033009 -2.532501 40 1 0 -5.983072 -1.274476 0.985447 41 1 0 -5.163988 -0.273614 -3.113405 42 1 0 -3.612951 2.120593 2.212766 43 1 0 3.102416 -1.307319 3.218121 44 1 0 -2.866832 4.390553 -1.200538 45 1 0 5.152731 -1.174190 2.194918 46 1 0 3.064097 0.097057 -1.336050 47 1 0 7.280632 -0.446676 1.210501 48 1 0 5.210060 0.820142 -2.342751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447609 0.000000 3 F 8.755266 4.676626 0.000000 4 O 4.599953 4.266382 6.292640 0.000000 5 N 5.073703 3.506381 6.083462 2.957324 0.000000 6 N 2.560116 5.326234 8.705706 3.094923 4.810758 7 N 5.960671 4.643104 6.400549 2.824649 1.353460 8 N 7.159171 4.713565 5.975942 4.773242 2.188183 9 N 9.348065 12.813735 15.748123 9.486538 11.058324 10 C 3.851078 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107461 6.372451 2.392301 3.829913 12 C 3.663045 2.940566 6.368701 2.407079 1.449611 13 C 5.014760 2.369928 4.133583 2.419605 2.855134 14 C 3.920888 4.115628 6.398758 2.823812 5.019490 15 C 1.745062 4.151746 7.838949 3.014575 4.311798 16 C 5.234201 1.352264 3.588337 3.734375 3.369428 17 C 6.251245 3.613616 3.610499 2.745962 3.613202 18 C 2.534357 6.247100 9.962883 4.363015 5.655970 19 C 6.542509 2.333222 2.343790 4.864660 4.395083 20 C 7.399940 4.108187 2.353817 4.133898 4.586468 21 C 5.942788 3.576604 5.813219 4.189461 1.340495 22 C 1.715573 6.006528 10.146881 5.111278 5.867801 23 C 7.497614 3.587480 1.341089 4.989520 4.889866 24 C 3.981633 7.621991 11.115706 5.148885 6.606579 25 C 7.097820 5.188450 6.301248 4.033035 2.089245 26 C 4.705682 8.724118 12.422732 6.530622 7.788852 27 C 4.968924 8.020774 11.039458 4.835792 6.609117 28 C 6.079666 9.992275 13.521484 7.446429 8.794581 29 C 6.287193 9.381900 12.256318 6.007723 7.764823 30 C 6.759470 10.288300 13.446802 7.222757 8.784610 31 C 8.190513 11.681161 14.707384 8.451166 10.022824 32 H 2.775305 2.360462 6.080011 3.304453 4.075757 33 H 3.334605 3.904133 7.419230 2.568590 2.075250 34 H 3.345907 2.317156 6.386580 3.352810 2.059628 35 H 4.387937 4.966724 6.945259 2.534297 5.202381 36 H 4.787616 3.925353 5.467878 3.116192 5.151500 37 H 3.827577 4.629682 7.092737 3.850182 5.928581 38 H 5.212940 4.584247 6.350790 0.972465 2.488916 39 H 6.458361 4.491678 4.493329 2.328564 3.847883 40 H 6.948930 2.570448 2.608363 5.836198 5.085223 41 H 8.352753 5.191101 2.597613 4.752797 5.392151 42 H 5.822807 3.152408 5.825061 4.845591 2.128041 43 H 2.452463 6.815586 11.105598 6.150844 6.683286 44 H 8.043900 6.190516 6.756440 4.633803 3.130097 45 H 4.439357 8.714713 12.667052 7.041144 8.081372 46 H 4.898133 7.387233 10.111246 3.882069 5.891291 47 H 6.780327 10.858676 14.518048 8.493228 9.731075 48 H 7.108235 9.845368 12.366725 6.148178 8.025927 6 7 8 9 10 6 N 0.000000 7 N 5.130203 0.000000 8 N 6.979871 2.254800 0.000000 9 N 7.612526 10.697640 12.767586 0.000000 10 C 3.203328 2.980940 4.424059 10.334126 0.000000 11 C 2.491409 4.471368 5.864625 10.046104 1.558379 12 C 3.550906 2.430183 3.603345 10.352928 1.548996 13 C 4.652132 3.361874 4.203260 11.780118 1.536037 14 C 3.034505 5.407024 6.926088 10.127837 2.553807 15 C 1.297412 4.929549 6.487561 8.869533 2.546973 16 C 5.509442 4.205292 4.389351 12.885680 2.574316 17 C 5.475697 3.644498 4.510092 12.167474 2.548398 18 C 1.379280 6.026975 7.802367 6.864839 4.411136 19 C 6.842318 5.099520 4.859796 14.184078 3.864225 20 C 6.815211 4.634878 4.968059 13.523717 3.842647 21 C 6.048925 2.199934 1.323592 12.300472 3.533907 22 C 2.314152 6.502272 7.984876 7.766182 4.791639 23 C 7.380611 5.253442 5.111333 14.449552 4.328439 24 C 2.458194 6.738531 8.669376 5.389345 5.515872 25 C 6.440600 1.321886 1.355359 11.802430 4.085026 26 C 3.736012 7.974105 9.820894 4.831786 6.818724 27 C 2.841277 6.461579 8.565963 4.832362 5.546695 28 C 4.873811 8.820754 10.747279 3.509321 7.911945 29 C 4.223877 7.475280 9.609387 3.509806 6.840853 30 C 5.069603 8.599285 10.651730 2.595181 7.922400 31 C 6.470750 9.730234 11.798320 1.159990 9.243875 32 H 3.327940 4.961096 5.978708 10.940099 2.140779 33 H 2.963446 2.720341 4.198945 9.367647 2.164664 34 H 3.990550 3.305011 3.917096 10.997098 2.197729 35 H 2.808305 5.334503 7.110441 9.346997 2.829891 36 H 4.068555 5.512310 6.830482 11.091494 2.771283 37 H 3.275035 6.411624 7.883643 10.194409 3.500352 38 H 3.769279 1.992708 4.082578 9.652332 1.934924 39 H 5.246850 3.540246 4.826705 11.463724 2.713361 40 H 7.577847 5.922290 5.387348 15.027106 4.725781 41 H 7.554693 5.218438 5.569629 13.929739 4.711382 42 H 6.374817 3.227741 2.152807 12.896501 3.924940 43 H 3.356706 7.350387 8.732258 7.730814 5.807798 44 H 7.161867 2.101101 2.150378 12.001136 4.923961 45 H 4.091004 8.430757 10.130974 5.633760 7.125987 46 H 2.472328 5.646508 7.817363 5.650042 4.743993 47 H 5.836488 9.801796 11.668872 3.492021 8.899853 48 H 4.856295 7.559764 9.748129 3.492520 7.153824 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528221 0.000000 14 C 1.532140 3.910869 3.075594 0.000000 15 C 1.507521 2.900494 3.870882 2.495283 0.000000 16 C 3.167044 3.088359 1.393887 3.838200 4.492069 17 C 3.566960 3.638551 1.394847 3.628178 4.912571 18 C 3.672774 4.411381 5.890098 4.293254 2.217667 19 C 4.447828 4.387818 2.448940 4.861237 5.831794 20 C 4.744537 4.798093 2.438510 4.689345 6.168514 21 C 4.829737 2.528403 3.456365 6.032843 5.413942 22 C 3.915464 4.550947 6.181932 4.770539 2.436321 23 C 5.075481 5.073377 2.792502 5.193760 6.529325 24 C 4.940980 5.523150 7.020985 5.352677 3.585935 25 C 5.612394 3.475132 4.082722 6.531257 6.171736 26 C 6.160038 6.702675 8.326468 6.588462 4.722508 27 C 5.225782 5.709770 7.008744 5.442060 4.126388 28 C 7.353890 7.816262 9.424185 7.674003 5.972475 29 C 6.587163 6.980109 8.277208 6.709933 5.511084 30 C 7.538243 7.937852 9.403599 7.727618 6.302779 31 C 8.918949 9.261466 10.705325 9.041617 7.719889 32 H 1.093373 2.820522 2.635031 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184083 2.624487 34 H 2.746387 1.088996 2.863279 4.224671 3.072194 35 H 2.167524 4.191358 3.541627 1.090540 2.755536 36 H 2.171110 4.245545 2.704468 1.092564 3.447494 37 H 2.163683 4.706011 4.018135 1.092475 2.726296 38 H 3.224457 2.424208 2.713721 3.780619 3.754818 39 H 3.754478 3.880299 2.130390 3.633518 4.938753 40 H 5.160770 5.067977 3.424295 5.641871 6.474511 41 H 5.625571 5.706117 3.422494 5.392035 7.024178 42 H 4.987892 2.864177 3.752730 6.272056 5.568975 43 H 4.950324 5.421571 7.181496 5.813795 3.495962 44 H 6.467541 4.458241 4.880706 7.254565 7.021163 45 H 6.338576 6.920448 8.607296 6.861674 4.845986 46 H 4.582742 5.062557 6.147618 4.727545 3.726326 47 H 8.289238 8.742023 10.415484 8.629890 6.866072 48 H 7.054314 7.379601 8.512986 7.064475 6.144268 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630503 6.796654 0.000000 19 C 1.383864 2.783039 7.992245 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512021 4.146726 6.838826 4.231506 4.779817 22 C 6.655492 7.280578 1.367523 8.010902 8.550742 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900466 7.769710 1.475712 9.253989 9.142552 25 C 4.684221 4.172519 7.311529 5.295709 4.835360 26 C 9.124046 9.134246 2.510025 10.489324 10.501493 27 C 8.073588 7.529093 2.484007 9.380066 8.907224 28 C 10.313305 10.122981 3.780484 11.671279 11.503096 29 C 9.392357 8.694614 3.763632 10.680617 10.061096 30 C 10.434861 9.928076 4.269693 11.759592 11.305318 31 C 11.782586 11.147448 5.704861 13.092301 12.514228 32 H 2.751666 3.850952 4.310081 3.981711 4.821169 33 H 4.138222 4.472345 3.619483 5.461280 5.724318 34 H 2.923704 4.160185 4.698467 4.202707 5.157787 35 H 4.564598 3.834063 4.109977 5.586488 4.990243 36 H 3.376028 3.006303 5.356499 4.162969 3.855165 37 H 4.557563 4.631629 4.321689 5.525992 5.585399 38 H 3.997474 2.872516 4.912975 5.045497 4.186861 39 H 3.350781 1.082977 6.587293 3.865981 2.145394 40 H 2.151584 3.865424 8.647369 1.082440 3.409944 41 H 3.839248 2.163307 8.901988 3.399854 1.083114 42 H 3.413229 4.633316 7.090298 4.059811 5.146803 43 H 7.572770 8.317649 2.212349 8.917916 9.574972 44 H 5.568697 4.711561 8.037497 6.063707 5.265600 45 H 9.261991 9.535340 2.740331 10.627876 10.875428 46 H 7.296601 6.558267 2.673216 8.560919 7.928044 47 H 11.252685 11.157999 4.654811 12.618313 12.535830 48 H 9.717673 8.765320 4.630806 10.952087 10.099492 21 22 23 24 25 21 C 0.000000 22 C 6.887668 0.000000 23 C 4.793440 8.844210 0.000000 24 C 7.842707 2.537908 9.783348 0.000000 25 C 2.091263 7.715987 5.337623 8.015538 0.000000 26 C 8.968375 3.031606 11.090591 1.400527 9.218762 27 C 7.911542 3.763483 9.721500 1.400276 7.722557 28 C 9.998779 4.411699 12.189116 2.421695 10.037704 29 C 9.059282 4.946480 10.951837 2.422008 8.677746 30 C 10.040680 5.207963 12.127607 2.794166 9.793337 31 C 11.272651 6.619176 13.399298 4.229356 10.873883 32 H 4.832710 4.221127 4.846495 5.693969 5.970459 33 H 3.238994 3.841485 6.110581 4.617104 3.884517 34 H 2.644550 4.518960 5.146543 5.956978 4.136227 35 H 6.343370 4.880552 5.735446 4.918461 6.513516 36 H 6.019916 5.791783 4.337644 6.413278 6.495697 37 H 6.910556 4.657054 5.955718 5.393446 7.551912 38 H 3.704736 5.656198 5.087462 5.588546 3.184606 39 H 4.596121 7.261507 3.369174 7.389674 4.183242 40 H 4.721928 8.516119 2.161383 9.973630 6.026190 41 H 5.584324 9.420552 2.144243 9.811918 5.309284 42 H 1.080325 6.935366 4.875523 8.213307 3.150623 43 H 7.626677 1.079884 9.814454 2.942687 8.520562 44 H 3.135518 8.553115 5.900934 8.605651 1.080409 45 H 9.184095 2.744607 11.344267 2.162193 9.659251 46 H 7.221760 4.025473 8.807195 2.146568 6.913635 47 H 10.898931 5.074871 13.184652 3.404355 11.000253 48 H 9.326646 5.884772 11.093079 3.404982 8.707162 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803860 6.149265 8.073750 7.527732 8.391016 33 H 5.757264 4.827897 6.831849 6.066463 6.965108 34 H 7.023148 6.362193 8.230385 7.672262 8.517014 35 H 6.212284 4.762102 7.163623 5.942663 7.048654 36 H 7.669787 6.422909 8.738819 7.661575 8.736417 37 H 6.492531 5.654586 7.606957 6.901214 7.786378 38 H 6.948023 5.177590 7.789644 6.253898 7.489194 39 H 8.782711 6.971050 9.663695 8.043908 9.336449 40 H 11.150953 10.207273 12.381639 11.535080 12.558645 41 H 11.193660 9.449162 12.122507 10.524414 11.819328 42 H 9.270643 8.448160 10.383242 9.653521 10.557847 43 H 2.929505 4.299337 4.257941 5.300045 5.282925 44 H 9.812623 8.162134 10.524282 8.998214 10.153045 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279479 3.311494 0.000000 34 H 9.881310 2.593540 1.778255 0.000000 35 H 8.298000 3.058455 4.283624 4.731035 0.000000 36 H 10.024109 2.492617 4.743881 4.530633 1.775885 37 H 9.105276 2.474387 4.898080 4.856640 1.774421 38 H 8.656186 4.034877 2.572566 3.479094 3.481421 39 H 10.486853 4.306820 4.508512 4.617306 3.519989 40 H 13.918067 4.511803 6.141406 4.678097 6.462047 41 H 12.964682 5.797143 6.571474 6.157612 5.546156 42 H 11.838061 4.756404 3.632111 2.540628 6.742249 43 H 6.622847 5.156465 4.671861 5.293211 5.938654 44 H 11.138413 6.907504 4.774779 5.187892 7.120395 45 H 4.583639 6.828261 6.011983 7.076062 6.644576 46 H 4.597385 5.589708 4.282884 5.827219 3.960490 47 H 2.675786 8.947617 7.746437 9.088417 8.163713 48 H 2.675810 8.059884 6.517207 8.175326 6.187957 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979987 4.815648 0.000000 39 H 3.152216 4.691213 2.393734 0.000000 40 H 4.970860 6.179638 6.022952 4.948343 0.000000 41 H 4.520053 6.286700 4.733835 2.493972 4.298048 42 H 6.245987 7.042911 4.522095 5.254178 4.318597 43 H 6.830372 5.623674 6.644684 8.319342 9.355854 44 H 7.183412 8.308058 3.708461 4.557867 6.825104 45 H 7.949728 6.655217 7.499999 9.294441 11.201740 46 H 5.631373 5.100092 4.219013 5.944178 9.440429 47 H 9.706768 8.492935 8.835917 10.724539 13.291416 48 H 7.931963 7.348906 6.309278 8.009165 11.863833 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.463757 7.606410 0.000000 44 H 5.539896 4.166540 9.360674 0.000000 45 H 11.637183 9.364459 2.295313 10.334838 0.000000 46 H 8.426017 7.827628 4.765944 7.323140 4.294904 47 H 13.175533 11.236795 4.714736 11.497083 2.454856 48 H 10.459975 10.014461 6.315976 8.904418 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627195 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9415740783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8994567719 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 4.44D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3416 3122. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1629 979. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000583 -0.000003536 -0.000002310 2 9 0.000000377 -0.000002261 -0.000000392 3 9 -0.000000291 0.000001988 0.000000465 4 8 -0.000000199 0.000001689 0.000000689 5 7 0.000000312 -0.000000871 0.000003047 6 7 0.000000130 -0.000000455 -0.000001667 7 7 0.000000099 0.000000489 0.000004142 8 7 0.000000208 -0.000000609 0.000005757 9 7 -0.000000254 0.000001964 -0.000000582 10 6 -0.000000057 0.000000152 0.000000105 11 6 0.000000001 -0.000000366 -0.000001780 12 6 0.000000236 -0.000001257 0.000001532 13 6 -0.000000133 0.000000699 0.000000231 14 6 -0.000000247 0.000001132 -0.000003056 15 6 0.000000117 -0.000001218 -0.000001784 16 6 0.000000010 -0.000000607 -0.000000035 17 6 -0.000000383 0.000002381 0.000000623 18 6 0.000000193 -0.000001536 -0.000001782 19 6 0.000000152 -0.000000158 0.000000125 20 6 -0.000000513 0.000002861 0.000000668 21 6 0.000000353 -0.000001591 0.000004115 22 6 0.000000514 -0.000003174 -0.000002146 23 6 -0.000000336 0.000001603 0.000000277 24 6 0.000000098 -0.000000786 -0.000001521 25 6 -0.000000074 0.000000425 0.000005626 26 6 0.000000273 -0.000001786 -0.000001987 27 6 -0.000000163 0.000000919 -0.000000861 28 6 0.000000189 -0.000001058 -0.000001766 29 6 -0.000000290 0.000001604 -0.000000558 30 6 -0.000000067 0.000000639 -0.000001059 31 6 -0.000000443 0.000001259 -0.000000694 32 1 0.000000192 -0.000001356 -0.000002183 33 1 0.000000251 -0.000001471 0.000001606 34 1 0.000000483 -0.000002570 0.000001101 35 1 -0.000000419 0.000002170 -0.000002718 36 1 -0.000000352 0.000001741 -0.000003018 37 1 -0.000000215 0.000000707 -0.000004410 38 1 -0.000000287 0.000001778 0.000001901 39 1 -0.000000608 0.000003332 0.000000771 40 1 0.000000177 -0.000001157 -0.000000200 41 1 -0.000000709 0.000004189 0.000000934 42 1 0.000000579 -0.000002824 0.000003735 43 1 0.000000703 -0.000004331 -0.000002309 44 1 -0.000000135 0.000001602 0.000006549 45 1 0.000000475 -0.000003067 -0.000002617 46 1 -0.000000282 0.000001646 -0.000000441 47 1 0.000000263 -0.000001838 -0.000002139 48 1 -0.000000515 0.000002914 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006549 RMS 0.000001802 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 0.000000036 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= -8.19D-12 DEPred=-2.65D-11 R= 3.08D-01 Trust test= 3.08D-01 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00171 0.00323 0.00355 0.00531 0.00578 Eigenvalues --- 0.00812 0.00927 0.01177 0.01398 0.01493 Eigenvalues --- 0.01686 0.01840 0.01927 0.02089 0.02101 Eigenvalues --- 0.02149 0.02158 0.02167 0.02193 0.02202 Eigenvalues --- 0.02213 0.02214 0.02216 0.02227 0.02249 Eigenvalues --- 0.02257 0.02276 0.02288 0.02309 0.02464 Eigenvalues --- 0.02509 0.02561 0.02699 0.03149 0.03887 Eigenvalues --- 0.04924 0.05063 0.05322 0.05558 0.05611 Eigenvalues --- 0.05692 0.06000 0.06450 0.06556 0.06965 Eigenvalues --- 0.07602 0.08306 0.08392 0.09328 0.12502 Eigenvalues --- 0.14660 0.15091 0.15536 0.15932 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16006 0.16017 Eigenvalues --- 0.16040 0.16071 0.16175 0.16353 0.17154 Eigenvalues --- 0.17501 0.19396 0.19800 0.21939 0.22265 Eigenvalues --- 0.22745 0.22984 0.23311 0.23829 0.24034 Eigenvalues --- 0.24170 0.24687 0.24729 0.24996 0.25040 Eigenvalues --- 0.25260 0.25576 0.25890 0.26533 0.27323 Eigenvalues --- 0.28084 0.28948 0.29435 0.30438 0.31875 Eigenvalues --- 0.32404 0.32823 0.33514 0.34485 0.34516 Eigenvalues --- 0.34541 0.34597 0.34679 0.34861 0.35042 Eigenvalues --- 0.35429 0.35489 0.35518 0.35564 0.35646 Eigenvalues --- 0.35731 0.35750 0.36005 0.36072 0.36221 Eigenvalues --- 0.36380 0.40294 0.41327 0.41995 0.42681 Eigenvalues --- 0.43023 0.43508 0.44251 0.45647 0.46295 Eigenvalues --- 0.46474 0.46827 0.47440 0.47640 0.47844 Eigenvalues --- 0.47923 0.48862 0.49531 0.50143 0.51847 Eigenvalues --- 0.52683 0.53691 0.54834 0.56358 0.60967 Eigenvalues --- 0.64954 0.65584 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.27840269D-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: 0.80016 0.19984 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 -0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 -0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 -0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 -0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 -0.00000 0.00000 0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 0.00000 -0.00000 0.00000 0.00000 2.05791 R24 2.63406 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 -0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 0.00000 -0.00000 -0.00000 -0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 0.00000 2.64436 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 -0.00000 0.00000 0.00000 1.56198 A2 1.87496 -0.00000 -0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 0.00000 -0.00000 0.00000 0.00000 1.91104 A5 2.26772 0.00000 -0.00000 0.00000 0.00000 2.26772 A6 1.95225 -0.00000 -0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 -0.00000 -0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 -0.00000 -0.00000 0.00000 0.00000 1.87558 A10 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 -0.00000 -0.00000 -0.00000 -0.00000 1.91077 A14 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 -0.00000 -0.00000 0.00000 0.00000 1.94509 A16 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 -0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 -0.00000 -0.00000 0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 -0.00000 -0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 -0.00000 -0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 -0.00000 -0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 -0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 -0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 -0.00000 -0.00000 -0.00000 -0.00000 1.91847 A33 1.90018 0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 -0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11334 -0.00000 -0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 0.00000 -0.00000 0.00000 0.00000 2.18401 A39 2.08222 0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A44 2.09044 -0.00000 -0.00000 -0.00000 -0.00000 2.09044 A45 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A46 2.07385 0.00000 0.00000 0.00000 0.00000 2.07385 A47 2.20548 -0.00000 -0.00000 -0.00000 -0.00000 2.20548 A48 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 A49 2.11168 0.00000 0.00000 0.00000 0.00000 2.11168 A50 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A51 2.06630 -0.00000 -0.00000 -0.00000 -0.00000 2.06630 A52 2.12003 0.00000 -0.00000 -0.00000 -0.00000 2.12003 A53 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A54 1.92756 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.697948D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701501 2.596166 2 9 0 -3.549691 -0.999424 1.766639 3 9 0 -6.991894 -0.956784 -1.398838 4 8 0 -0.814838 0.236361 -1.265759 5 7 0 -2.119024 2.019099 0.700638 6 7 0 1.555728 -1.052759 0.249879 7 7 0 -1.848835 2.725728 -0.421648 8 7 0 -3.658591 3.572140 0.623576 9 7 0 8.633008 0.990587 -1.670384 10 6 0 -1.514119 -0.222420 -0.134666 11 6 0 -0.878740 -1.580939 0.288732 12 6 0 -1.367025 0.817477 1.003915 13 6 0 -2.998758 -0.433018 -0.467689 14 6 0 -0.818926 -2.561886 -0.886690 15 6 0 0.489454 -1.408519 0.897777 16 6 0 -3.943049 -0.805876 0.487410 17 6 0 -3.470916 -0.247670 -1.767039 18 6 0 2.658961 -0.984344 1.074869 19 6 0 -5.286157 -0.988157 0.208280 20 6 0 -4.810086 -0.419952 -2.100249 21 6 0 -3.203587 2.529748 1.300545 22 6 0 2.417501 -1.300504 2.383249 23 6 0 -5.695429 -0.787291 -1.100559 24 6 0 3.953999 -0.573999 0.498483 25 6 0 -2.799161 3.644565 -0.421954 26 6 0 5.152194 -0.726551 1.207378 27 6 0 3.990393 -0.017008 -0.785733 28 6 0 6.357602 -0.323782 0.655620 29 6 0 5.190409 0.387263 -1.349052 30 6 0 6.379635 0.236254 -0.627190 31 6 0 7.625818 0.653151 -1.204248 32 1 0 -1.530272 -1.997731 1.061556 33 1 0 -0.312851 1.081527 1.107286 34 1 0 -1.734961 0.429350 1.952542 35 1 0 -0.160240 -2.178853 -1.666879 36 1 0 -1.815057 -2.714626 -1.308697 37 1 0 -0.436407 -3.527129 -0.546856 38 1 0 -1.012604 1.183192 -1.366197 39 1 0 -2.758083 0.032981 -2.532509 40 1 0 -5.983071 -1.274449 0.985469 41 1 0 -5.164002 -0.273636 -3.113398 42 1 0 -3.612898 2.120623 2.212786 43 1 0 3.102408 -1.307333 3.218118 44 1 0 -2.866831 4.390544 -1.200556 45 1 0 5.152726 -1.174216 2.194912 46 1 0 3.064090 0.097082 -1.336038 47 1 0 7.280626 -0.446685 1.210504 48 1 0 5.210053 0.820184 -2.342728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447601 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599962 4.266382 6.292640 0.000000 5 N 5.073707 3.506372 6.083464 2.957325 0.000000 6 N 2.560116 5.326228 8.705707 3.094927 4.810748 7 N 5.960683 4.643088 6.400536 2.824646 1.353460 8 N 7.159171 4.713560 5.975970 4.773252 2.188183 9 N 9.348064 12.813720 15.748129 9.486536 11.058290 10 C 3.851081 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107466 6.372450 2.392301 3.829913 12 C 3.663049 2.940562 6.368703 2.407078 1.449611 13 C 5.014758 2.369928 4.133583 2.419605 2.855135 14 C 3.920885 4.115643 6.398764 2.823809 5.019490 15 C 1.745062 4.151743 7.838946 3.014581 4.311796 16 C 5.234195 1.352264 3.588337 3.734376 3.369423 17 C 6.251243 3.613616 3.610499 2.745963 3.613209 18 C 2.534357 6.247090 9.962881 4.363020 5.655957 19 C 6.542501 2.333222 2.343790 4.864661 4.395080 20 C 7.399935 4.108187 2.353817 4.133899 4.586475 21 C 5.942784 3.576603 5.813248 4.189470 1.340495 22 C 1.715573 6.006517 10.146874 5.111285 5.867794 23 C 7.497606 3.587481 1.341089 4.989521 4.889868 24 C 3.981632 7.621979 11.115706 5.148887 6.606559 25 C 7.097827 5.188436 6.301248 4.033039 2.089244 26 C 4.705682 8.724106 12.422731 6.530626 7.788837 27 C 4.968924 8.020761 11.039462 4.835791 6.609085 28 C 6.079665 9.992262 13.521484 7.446432 8.794561 29 C 6.287192 9.381885 12.256323 6.007721 7.764788 30 C 6.759469 10.288286 13.446805 7.222757 8.784581 31 C 8.190512 11.681146 14.707388 8.451165 10.022792 32 H 2.775304 2.360469 6.080003 3.304452 4.075758 33 H 3.334617 3.904130 7.419231 2.568587 2.075250 34 H 3.345903 2.317153 6.386585 3.352810 2.059629 35 H 4.387934 4.966736 6.945272 2.534295 5.202381 36 H 4.787614 3.925375 5.467886 3.116184 5.151502 37 H 3.827572 4.629696 7.092740 3.850180 5.928581 38 H 5.212953 4.584242 6.350785 0.972465 2.488917 39 H 6.458361 4.491678 4.493329 2.328566 3.847895 40 H 6.948920 2.570449 2.608363 5.836198 5.085218 41 H 8.352749 5.191101 2.597614 4.752798 5.392161 42 H 5.822795 3.152417 5.825108 4.845602 2.128041 43 H 2.452463 6.815572 11.105589 6.150851 6.683278 44 H 8.043909 6.190500 6.756432 4.633806 3.130097 45 H 4.439357 8.714702 12.667049 7.041150 8.081365 46 H 4.898132 7.387220 10.111251 3.882064 5.891253 47 H 6.780326 10.858664 14.518048 8.493231 9.731057 48 H 7.108234 9.845353 12.366732 6.148173 8.025886 6 7 8 9 10 6 N 0.000000 7 N 5.130201 0.000000 8 N 6.979861 2.254800 0.000000 9 N 7.612527 10.697620 12.767540 0.000000 10 C 3.203326 2.980935 4.424068 10.334118 0.000000 11 C 2.491409 4.471365 5.864632 10.046105 1.558379 12 C 3.550893 2.430184 3.603346 10.352898 1.548996 13 C 4.652131 3.361863 4.203276 11.780115 1.536037 14 C 3.034508 5.407018 6.926101 10.127848 2.553808 15 C 1.297412 4.929551 6.487560 8.869534 2.546973 16 C 5.509440 4.205276 4.389360 12.885673 2.574316 17 C 5.475699 3.644492 4.510122 12.167481 2.548399 18 C 1.379280 6.026974 7.802351 6.864838 4.411133 19 C 6.842316 5.099503 4.859809 14.184074 3.864225 20 C 6.815213 4.634870 4.968094 13.523726 3.842647 21 C 6.048912 2.199934 1.323592 12.300423 3.533916 22 C 2.314152 6.502278 7.984862 7.766181 4.791638 23 C 7.380612 5.253429 5.111359 14.449556 4.328439 24 C 2.458194 6.738525 8.669351 5.389345 5.515867 25 C 6.440596 1.321886 1.355359 11.802401 4.085027 26 C 3.736012 7.974106 9.820871 4.831785 6.818721 27 C 2.841279 6.461559 8.565926 4.832362 5.546687 28 C 4.873810 8.820749 10.747249 3.509321 7.911941 29 C 4.223878 7.475256 9.609345 3.509806 6.840844 30 C 5.069603 8.599270 10.651691 2.595181 7.922393 31 C 6.470750 9.730215 11.798277 1.159990 9.243867 32 H 3.327940 4.961093 5.978715 10.940100 2.140779 33 H 2.963429 2.720346 4.198941 9.367610 2.164663 34 H 3.990532 3.305011 3.917095 10.997061 2.197729 35 H 2.808308 5.334498 7.110454 9.347008 2.829893 36 H 4.068557 5.512300 6.830500 11.091505 2.771282 37 H 3.275042 6.411618 7.883654 10.194428 3.500352 38 H 3.769285 1.992705 4.082587 9.652329 1.934924 39 H 5.246854 3.540247 4.826741 11.463735 2.713361 40 H 7.577845 5.922272 5.387355 15.027099 4.725781 41 H 7.554696 5.218433 5.569670 13.929753 4.711382 42 H 6.374798 3.227741 2.152807 12.896441 3.924953 43 H 3.356706 7.350394 8.732241 7.730811 5.807798 44 H 7.161866 2.101101 2.150378 12.001114 4.923961 45 H 4.091002 8.430765 10.130958 5.633759 7.125985 46 H 2.472331 5.646478 7.817324 5.650043 4.743983 47 H 5.836488 9.801795 11.668844 3.492020 8.899849 48 H 4.856296 7.559732 9.748080 3.492521 7.153813 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075599 0.000000 15 C 1.507521 2.900489 3.870882 2.495283 0.000000 16 C 3.167047 3.088357 1.393887 3.838211 4.492067 17 C 3.566956 3.638555 1.394847 3.628176 4.912570 18 C 3.672774 4.411367 5.890096 4.293257 2.217667 19 C 4.447829 4.387817 2.448940 4.861248 5.831792 20 C 4.744533 4.798097 2.438510 4.689345 6.168513 21 C 4.829744 2.528403 3.456384 6.032855 5.413938 22 C 3.915464 4.550939 6.181929 4.770540 2.436321 23 C 5.075480 5.073379 2.792502 5.193766 6.529323 24 C 4.940981 5.523130 7.020982 5.352683 3.585935 25 C 5.612396 3.475132 4.082722 6.531260 6.171737 26 C 6.160037 6.702659 8.326466 6.588464 4.722507 27 C 5.225784 5.709740 7.008741 5.442073 4.126388 28 C 7.353890 7.816242 9.424183 7.674007 5.972475 29 C 6.587164 6.980077 8.277205 6.709946 5.511084 30 C 7.538243 7.937825 9.403596 7.727627 6.302780 31 C 8.918950 9.261437 10.705322 9.041627 7.719889 32 H 1.093373 2.820526 2.635027 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184079 2.624484 34 H 2.746386 1.088996 2.863281 4.224672 3.072184 35 H 2.167524 4.191355 3.541635 1.090540 2.755536 36 H 2.171110 4.245546 2.704474 1.092564 3.447494 37 H 2.163683 4.706011 4.018138 1.092475 2.726296 38 H 3.224458 2.424209 2.713717 3.780615 3.754826 39 H 3.754473 3.880305 2.130390 3.633509 4.938753 40 H 5.160773 5.067976 3.424295 5.641885 6.474508 41 H 5.625567 5.706122 3.422494 5.392031 7.024176 42 H 4.987901 2.864176 3.752758 6.272075 5.568966 43 H 4.950324 5.421563 7.181492 5.813795 3.495962 44 H 6.467541 4.458241 4.880702 7.254565 7.021166 45 H 6.338575 6.920439 8.607294 6.861671 4.845984 46 H 4.582744 5.062522 6.147615 4.727562 3.726327 47 H 8.289238 8.742006 10.415482 8.629893 6.866072 48 H 7.054316 7.379565 8.512982 7.064492 6.144269 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630498 6.796655 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512034 4.146756 6.838804 4.231524 4.779851 22 C 6.655484 7.280578 1.367523 8.010893 8.550740 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900459 7.769713 1.475712 9.253984 9.142555 25 C 4.684213 4.172529 7.311524 5.295702 4.835369 26 C 9.124039 9.134249 2.510025 10.489319 10.501496 27 C 8.073581 7.529097 2.484007 9.380063 8.907230 28 C 10.313298 10.122985 3.780484 11.671274 11.503100 29 C 9.392350 8.694619 3.763632 10.680613 10.061103 30 C 10.434854 9.928081 4.269693 11.759587 11.305324 31 C 11.782579 11.147453 5.704861 13.092297 12.514235 32 H 2.751664 3.850943 4.310081 3.981707 4.821159 33 H 4.138221 4.472347 3.619467 5.461280 5.724320 34 H 2.923705 4.160190 4.698445 4.202710 5.157793 35 H 4.564611 3.834068 4.109979 5.586502 4.990251 36 H 3.376045 3.006297 5.356501 4.162986 3.855163 37 H 4.557572 4.631624 4.321696 5.526000 5.585395 38 H 3.997469 2.872514 4.912983 5.045491 4.186857 39 H 3.350781 1.082977 6.587298 3.865980 2.145394 40 H 2.151584 3.865424 8.647362 1.082440 3.409944 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413256 4.633355 7.090267 4.059846 5.146849 43 H 7.572760 8.317648 2.212348 8.917905 9.574969 44 H 5.568685 4.711565 8.037497 6.063693 5.265602 45 H 9.261985 9.535342 2.740331 10.627869 10.875428 46 H 7.296595 6.558271 2.673216 8.560916 7.928051 47 H 11.252679 11.158003 4.654811 12.618308 12.535834 48 H 9.717666 8.765326 4.630806 10.952085 10.099501 21 22 23 24 25 21 C 0.000000 22 C 6.887649 0.000000 23 C 4.793468 8.844204 0.000000 24 C 7.842677 2.537908 9.783348 0.000000 25 C 2.091263 7.715987 5.337623 8.015526 0.000000 26 C 8.968346 3.031606 11.090590 1.400527 9.218755 27 C 7.911502 3.763482 9.721502 1.400276 7.722532 28 C 9.998744 4.411698 12.189117 2.421695 10.037692 29 C 9.059237 4.946478 10.951840 2.422008 8.677717 30 C 10.040638 5.207962 12.127609 2.794165 9.793314 31 C 11.272605 6.619175 13.399301 4.229356 10.873856 32 H 4.832718 4.221127 4.846488 5.693969 5.970459 33 H 3.238988 3.841482 6.110582 4.617079 3.884518 34 H 2.644548 4.518943 5.146548 5.956950 4.136226 35 H 6.343381 4.880552 5.735458 4.918466 6.513520 36 H 6.019936 5.791784 4.337653 6.413283 6.495698 37 H 6.910567 4.657056 5.955721 5.393457 7.551914 38 H 3.704744 5.656211 5.087457 5.588551 3.184610 39 H 4.596153 7.261510 3.369173 7.389681 4.183260 40 H 4.721941 8.516108 2.161383 9.973623 6.026178 41 H 5.584361 9.420551 2.144243 9.811924 5.309298 42 H 1.080325 6.935336 4.875567 8.213267 3.150623 43 H 7.626654 1.079884 9.814446 2.942686 8.520560 44 H 3.135517 8.553120 5.900927 8.605646 1.080409 45 H 9.184074 2.744608 11.344263 2.162193 9.659252 46 H 7.221717 4.025471 8.807198 2.146568 6.913603 47 H 10.898898 5.074872 13.184652 3.404355 11.000244 48 H 9.326595 5.884770 11.093083 3.404982 8.707124 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803860 6.149266 8.073750 7.527734 8.391017 33 H 5.757246 4.827858 6.831825 6.066422 6.965074 34 H 7.023125 6.362159 8.230358 7.672226 8.516981 35 H 6.212285 4.762116 7.163627 5.942677 7.048664 36 H 7.669789 6.422919 8.738823 7.661586 8.736425 37 H 6.492537 5.654607 7.606967 6.901235 7.786394 38 H 6.948032 5.177586 7.789650 6.253893 7.489194 39 H 8.782717 6.971058 9.663703 8.043918 9.336458 40 H 11.150945 10.207267 12.381631 11.535074 12.558638 41 H 11.193665 9.449171 12.122515 10.524426 11.819339 42 H 9.270603 8.448113 10.383196 9.653468 10.557794 43 H 2.929506 4.299335 4.257941 5.300042 5.282923 44 H 9.812623 8.162114 10.524277 8.998190 10.153029 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279443 3.311500 0.000000 34 H 9.881275 2.593545 1.778255 0.000000 35 H 8.298010 3.058455 4.283615 4.731033 0.000000 36 H 10.024119 2.492617 4.743878 4.530638 1.775885 37 H 9.105294 2.474386 4.898078 4.856640 1.774421 38 H 8.656184 4.034877 2.572568 3.479096 3.481419 39 H 10.486863 4.306810 4.508516 4.617312 3.519988 40 H 13.918060 4.511801 6.141405 4.678098 6.462063 41 H 12.964694 5.797132 6.571477 6.157619 5.546161 42 H 11.838004 4.756417 3.632101 2.540626 6.742265 43 H 6.622844 5.156465 4.671859 5.293193 5.938654 44 H 11.138394 6.907502 4.774781 5.187891 7.120398 45 H 4.583638 6.828260 6.011975 7.076044 6.644571 46 H 4.597385 5.589710 4.282837 5.827182 3.960510 47 H 2.675785 8.947617 7.746418 9.088392 8.163714 48 H 2.675810 8.059886 6.517159 8.175287 6.187976 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979978 4.815646 0.000000 39 H 3.152199 4.691202 2.393734 0.000000 40 H 4.970881 6.179650 6.022945 4.948342 0.000000 41 H 4.520045 6.286693 4.733832 2.493972 4.298048 42 H 6.246016 7.042927 4.522104 5.254215 4.318627 43 H 6.830373 5.623676 6.644696 8.319345 9.355840 44 H 7.183409 8.308058 3.708463 4.557881 6.825086 45 H 7.949726 6.655216 7.500011 9.294446 11.201731 46 H 5.631388 5.100117 4.219002 5.944186 9.440425 47 H 9.706770 8.492941 8.835925 10.724547 13.291407 48 H 7.931978 7.348932 6.309267 8.009176 11.863828 41 42 43 44 45 41 H 0.000000 42 H 6.042072 0.000000 43 H 10.463755 7.606373 0.000000 44 H 5.539904 4.166540 9.360678 0.000000 45 H 11.637185 9.364425 2.295316 10.334846 0.000000 46 H 8.426028 7.827582 4.765940 7.323114 4.294904 47 H 13.175540 11.236748 4.714736 11.497082 2.454856 48 H 10.459990 10.014405 6.315973 8.904385 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833758 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9417960249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8996787481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2259. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2508 2075. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2259. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3086 1660. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 3 cycles NFock= 3 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 0.000000500 -0.000003363 -0.000002272 2 9 0.000000371 -0.000002260 -0.000000382 3 9 -0.000000372 0.000001998 0.000000447 4 8 -0.000000283 0.000001548 0.000000542 5 7 0.000000202 -0.000000896 0.000003510 6 7 -0.000000107 -0.000000312 -0.000001558 7 7 0.000000002 0.000000711 0.000004187 8 7 0.000000154 -0.000000928 0.000005502 9 7 -0.000000530 0.000001846 -0.000000505 10 6 -0.000000036 0.000000215 0.000000244 11 6 0.000000062 -0.000000423 -0.000001715 12 6 0.000000292 -0.000001335 0.000001495 13 6 -0.000000091 0.000000614 0.000000162 14 6 -0.000000275 0.000001163 -0.000003077 15 6 0.000000309 -0.000001238 -0.000001925 16 6 0.000000142 -0.000000545 -0.000000058 17 6 -0.000000400 0.000002401 0.000000599 18 6 0.000000154 -0.000001533 -0.000001883 19 6 -0.000000029 -0.000000187 -0.000000018 20 6 -0.000000470 0.000002869 0.000000664 21 6 0.000000375 -0.000001769 0.000004096 22 6 0.000000537 -0.000003299 -0.000002054 23 6 -0.000000215 0.000001535 0.000000460 24 6 0.000000177 -0.000000783 -0.000001525 25 6 0.000000070 0.000000786 0.000005530 26 6 0.000000281 -0.000001736 -0.000002004 27 6 -0.000000214 0.000000881 -0.000000831 28 6 0.000000079 -0.000001159 -0.000001564 29 6 -0.000000429 0.000001585 -0.000000631 30 6 -0.000000299 0.000000563 -0.000000987 31 6 0.000000265 0.000001515 -0.000000954 32 1 0.000000212 -0.000001379 -0.000002152 33 1 0.000000313 -0.000001505 0.000001618 34 1 0.000000456 -0.000002521 0.000001043 35 1 -0.000000443 0.000002154 -0.000002701 36 1 -0.000000369 0.000001735 -0.000003040 37 1 -0.000000219 0.000000694 -0.000004417 38 1 -0.000000280 0.000001806 0.000001902 39 1 -0.000000530 0.000003419 0.000000819 40 1 0.000000210 -0.000001183 -0.000000186 41 1 -0.000000723 0.000004215 0.000000931 42 1 0.000000554 -0.000002846 0.000003685 43 1 0.000000724 -0.000004367 -0.000002308 44 1 -0.000000139 0.000001644 0.000006539 45 1 0.000000477 -0.000003030 -0.000002608 46 1 -0.000000289 0.000001618 -0.000000458 47 1 0.000000308 -0.000001805 -0.000002125 48 1 -0.000000484 0.000002885 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006539 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000083 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= -6.37D-12 DEPred=-6.70D-12 R= 9.51D-01 Trust test= 9.51D-01 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00177 0.00300 0.00335 0.00531 0.00647 Eigenvalues --- 0.00823 0.00924 0.01239 0.01389 0.01492 Eigenvalues --- 0.01658 0.01829 0.01935 0.02082 0.02101 Eigenvalues --- 0.02152 0.02160 0.02166 0.02193 0.02201 Eigenvalues --- 0.02210 0.02214 0.02216 0.02224 0.02251 Eigenvalues --- 0.02257 0.02277 0.02288 0.02308 0.02469 Eigenvalues --- 0.02511 0.02544 0.02698 0.03156 0.03882 Eigenvalues --- 0.04923 0.05174 0.05316 0.05562 0.05611 Eigenvalues --- 0.05692 0.05972 0.06451 0.06539 0.07020 Eigenvalues --- 0.07593 0.08322 0.08425 0.09326 0.12573 Eigenvalues --- 0.14656 0.15211 0.15628 0.15933 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16017 Eigenvalues --- 0.16032 0.16071 0.16183 0.16347 0.17129 Eigenvalues --- 0.17439 0.19379 0.19948 0.21958 0.22244 Eigenvalues --- 0.22772 0.22931 0.23285 0.23828 0.24008 Eigenvalues --- 0.24129 0.24701 0.24760 0.24991 0.25158 Eigenvalues --- 0.25286 0.25603 0.25869 0.26518 0.27315 Eigenvalues --- 0.28100 0.28914 0.29427 0.30446 0.31841 Eigenvalues --- 0.32441 0.32950 0.33585 0.34511 0.34523 Eigenvalues --- 0.34558 0.34624 0.34702 0.34869 0.35045 Eigenvalues --- 0.35427 0.35488 0.35529 0.35563 0.35645 Eigenvalues --- 0.35730 0.35753 0.35999 0.36073 0.36239 Eigenvalues --- 0.36409 0.40511 0.41328 0.42009 0.42690 Eigenvalues --- 0.43065 0.43519 0.44280 0.45680 0.46223 Eigenvalues --- 0.46593 0.46846 0.47482 0.47653 0.47825 Eigenvalues --- 0.47953 0.48858 0.49526 0.50098 0.51962 Eigenvalues --- 0.52675 0.53695 0.54817 0.56377 0.61051 Eigenvalues --- 0.65153 0.65742 1.29034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.65995659D-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: 0.27952 0.72048 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001842 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 3.29769 0.00000 0.00000 -0.00000 0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 0.00000 2.65830 R6 1.83769 0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 -0.00000 0.00000 2.55767 R8 2.73937 0.00000 -0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 0.00000 0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 0.00000 -0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50123 0.00000 0.00000 -0.00000 0.00000 2.50123 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 -0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 -0.00000 0.00000 2.89532 R20 2.84880 -0.00000 -0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 -0.00000 0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 -0.00000 0.00000 2.61512 R30 2.62807 0.00000 -0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.261595D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763102 -1.701481 2.596175 2 9 0 -3.549698 -0.999443 1.766632 3 9 0 -6.991885 -0.956792 -1.398862 4 8 0 -0.814834 0.236375 -1.265742 5 7 0 -2.119038 2.019101 0.700651 6 7 0 1.555731 -1.052750 0.249884 7 7 0 -1.848832 2.725742 -0.421624 8 7 0 -3.658623 3.572124 0.623564 9 7 0 8.633014 0.990553 -1.670410 10 6 0 -1.514119 -0.222413 -0.134655 11 6 0 -0.878737 -1.580930 0.288743 12 6 0 -1.367038 0.817481 1.003931 13 6 0 -2.998756 -0.433016 -0.467687 14 6 0 -0.818922 -2.561877 -0.886679 15 6 0 0.489457 -1.408506 0.897786 16 6 0 -3.943050 -0.805886 0.487403 17 6 0 -3.470908 -0.247657 -1.767038 18 6 0 2.658966 -0.984335 1.074872 19 6 0 -5.286155 -0.988172 0.208264 20 6 0 -4.810075 -0.419943 -2.100257 21 6 0 -3.203621 2.529733 1.300537 22 6 0 2.417508 -1.300489 2.383254 23 6 0 -5.695422 -0.787296 -1.100575 24 6 0 3.954004 -0.573997 0.498481 25 6 0 -2.799170 3.644568 -0.421945 26 6 0 5.152200 -0.726550 1.207374 27 6 0 3.990397 -0.017015 -0.785738 28 6 0 6.357608 -0.323789 0.655610 29 6 0 5.190413 0.387247 -1.349063 30 6 0 6.379640 0.236238 -0.627203 31 6 0 7.625824 0.653125 -1.204268 32 1 0 -1.530267 -1.997723 1.061567 33 1 0 -0.312866 1.081535 1.107312 34 1 0 -1.734981 0.429350 1.952554 35 1 0 -0.160238 -2.178841 -1.666869 36 1 0 -1.815053 -2.714621 -1.308685 37 1 0 -0.436399 -3.527118 -0.546846 38 1 0 -1.012598 1.183206 -1.366175 39 1 0 -2.758072 0.033005 -2.532502 40 1 0 -5.983073 -1.274474 0.985447 41 1 0 -5.163987 -0.273619 -3.113406 42 1 0 -3.612948 2.120597 2.212765 43 1 0 3.102416 -1.307317 3.218122 44 1 0 -2.866830 4.390552 -1.200543 45 1 0 5.152733 -1.174208 2.194910 46 1 0 3.064093 0.097075 -1.336042 47 1 0 7.280633 -0.446693 1.210493 48 1 0 5.210056 0.820162 -2.342743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447610 0.000000 3 F 8.755267 4.676626 0.000000 4 O 4.599954 4.266383 6.292641 0.000000 5 N 5.073705 3.506382 6.083464 2.957324 0.000000 6 N 2.560116 5.326234 8.705705 3.094922 4.810757 7 N 5.960673 4.643104 6.400550 2.824648 1.353460 8 N 7.159173 4.713565 5.975946 4.773242 2.188183 9 N 9.348065 12.813735 15.748122 9.486536 11.058321 10 C 3.851079 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107461 6.372451 2.392301 3.829913 12 C 3.663047 2.940566 6.368702 2.407079 1.449611 13 C 5.014761 2.369928 4.133583 2.419605 2.855135 14 C 3.920887 4.115628 6.398757 2.823813 5.019490 15 C 1.745062 4.151747 7.838949 3.014575 4.311798 16 C 5.234203 1.352264 3.588337 3.734376 3.369429 17 C 6.251246 3.613616 3.610499 2.745963 3.613203 18 C 2.534357 6.247100 9.962883 4.363014 5.655969 19 C 6.542510 2.333222 2.343790 4.864661 4.395085 20 C 7.399940 4.108187 2.353817 4.133899 4.586470 21 C 5.942790 3.576605 5.813223 4.189461 1.340496 22 C 1.715573 6.006529 10.146881 5.111277 5.867800 23 C 7.497615 3.587480 1.341089 4.989521 4.889867 24 C 3.981632 7.621991 11.115706 5.148883 6.606578 25 C 7.097822 5.188449 6.301249 4.033034 2.089245 26 C 4.705682 8.724119 12.422732 6.530621 7.788855 27 C 4.968924 8.020772 11.039457 4.835789 6.609109 28 C 6.079665 9.992276 13.521483 7.446429 8.794583 29 C 6.287192 9.381898 12.256317 6.007720 7.764815 30 C 6.759470 10.288299 13.446801 7.222755 8.784607 31 C 8.190513 11.681161 14.707383 8.451164 10.022821 32 H 2.775305 2.360462 6.080010 3.304452 4.075756 33 H 3.334607 3.904133 7.419230 2.568590 2.075250 34 H 3.345909 2.317156 6.386581 3.352810 2.059629 35 H 4.387936 4.966724 6.945259 2.534298 5.202381 36 H 4.787616 3.925354 5.467877 3.116192 5.151501 37 H 3.827575 4.629682 7.092736 3.850182 5.928581 38 H 5.212941 4.584247 6.350790 0.972465 2.488916 39 H 6.458362 4.491678 4.493329 2.328565 3.847885 40 H 6.948931 2.570448 2.608363 5.836198 5.085225 41 H 8.352754 5.191101 2.597613 4.752798 5.392153 42 H 5.822809 3.152410 5.825066 4.845591 2.128041 43 H 2.452463 6.815587 11.105598 6.150843 6.683285 44 H 8.043901 6.190515 6.756441 4.633803 3.130097 45 H 4.439357 8.714715 12.667052 7.041144 8.081379 46 H 4.898132 7.387230 10.111245 3.882064 5.891277 47 H 6.780327 10.858678 14.518048 8.493227 9.731079 48 H 7.108235 9.845365 12.366723 6.148174 8.025916 6 7 8 9 10 6 N 0.000000 7 N 5.130202 0.000000 8 N 6.979870 2.254800 0.000000 9 N 7.612526 10.697637 12.767582 0.000000 10 C 3.203328 2.980940 4.424060 10.334125 0.000000 11 C 2.491409 4.471368 5.864626 10.046104 1.558379 12 C 3.550905 2.430183 3.603345 10.352926 1.548996 13 C 4.652132 3.361874 4.203261 11.780117 1.536037 14 C 3.034504 5.407024 6.926089 10.127837 2.553808 15 C 1.297412 4.929549 6.487561 8.869533 2.546973 16 C 5.509442 4.205292 4.389353 12.885679 2.574316 17 C 5.475696 3.644499 4.510094 12.167474 2.548399 18 C 1.379280 6.026974 7.802366 6.864838 4.411135 19 C 6.842318 5.099520 4.859798 14.184077 3.864225 20 C 6.815210 4.634879 4.968063 13.523716 3.842647 21 C 6.048925 2.199934 1.323592 12.300468 3.533907 22 C 2.314152 6.502272 7.984876 7.766182 4.791639 23 C 7.380611 5.253443 5.111336 14.449551 4.328439 24 C 2.458194 6.738529 8.669374 5.389345 5.515872 25 C 6.440599 1.321886 1.355359 11.802427 4.085025 26 C 3.736012 7.974108 9.820898 4.831786 6.818725 27 C 2.841278 6.461571 8.565954 4.832362 5.546693 28 C 4.873810 8.820756 10.747281 3.509321 7.911946 29 C 4.223878 7.475271 9.609378 3.509806 6.840850 30 C 5.069603 8.599282 10.651727 2.595181 7.922399 31 C 6.470750 9.730231 11.798317 1.159990 9.243874 32 H 3.327940 4.961095 5.978708 10.940099 2.140779 33 H 2.963445 2.720341 4.198945 9.367645 2.164664 34 H 3.990549 3.305011 3.917096 10.997096 2.197729 35 H 2.808305 5.334503 7.110442 9.346997 2.829892 36 H 4.068554 5.512310 6.830483 11.091494 2.771283 37 H 3.275035 6.411623 7.883644 10.194410 3.500352 38 H 3.769279 1.992707 4.082578 9.652331 1.934924 39 H 5.246850 3.540248 4.826708 11.463723 2.713361 40 H 7.577847 5.922290 5.387350 15.027106 4.725781 41 H 7.554692 5.218440 5.569633 13.929738 4.711382 42 H 6.374816 3.227741 2.152807 12.896497 3.924941 43 H 3.356706 7.350386 8.732258 7.730813 5.807799 44 H 7.161866 2.101101 2.150378 12.001132 4.923960 45 H 4.091003 8.430764 10.130982 5.633760 7.125988 46 H 2.472330 5.646493 7.817348 5.650043 4.743989 47 H 5.836487 9.801801 11.668878 3.492021 8.899854 48 H 4.856296 7.559752 9.748115 3.492521 7.153821 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528222 0.000000 14 C 1.532140 3.910869 3.075594 0.000000 15 C 1.507521 2.900494 3.870883 2.495283 0.000000 16 C 3.167045 3.088359 1.393887 3.838200 4.492070 17 C 3.566960 3.638552 1.394847 3.628178 4.912571 18 C 3.672774 4.411381 5.890098 4.293253 2.217667 19 C 4.447828 4.387818 2.448940 4.861237 5.831794 20 C 4.744537 4.798094 2.438510 4.689345 6.168514 21 C 4.829737 2.528403 3.456366 6.032843 5.413942 22 C 3.915464 4.550947 6.181932 4.770539 2.436321 23 C 5.075481 5.073378 2.792502 5.193760 6.529325 24 C 4.940980 5.523149 7.020984 5.352677 3.585935 25 C 5.612394 3.475132 4.082722 6.531257 6.171735 26 C 6.160037 6.702677 8.326468 6.588458 4.722507 27 C 5.225783 5.709764 7.008743 5.442064 4.126388 28 C 7.353889 7.816264 9.424186 7.674000 5.972474 29 C 6.587163 6.980104 8.277207 6.709937 5.511084 30 C 7.538243 7.937850 9.403598 7.727618 6.302779 31 C 8.918949 9.261465 10.705324 9.041617 7.719889 32 H 1.093373 2.820522 2.635031 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184082 2.624486 34 H 2.746387 1.088996 2.863279 4.224671 3.072194 35 H 2.167524 4.191359 3.541628 1.090540 2.755536 36 H 2.171110 4.245545 2.704469 1.092564 3.447494 37 H 2.163683 4.706011 4.018135 1.092475 2.726295 38 H 3.224457 2.424208 2.713720 3.780619 3.754819 39 H 3.754478 3.880301 2.130390 3.633517 4.938752 40 H 5.160770 5.067977 3.424295 5.641871 6.474511 41 H 5.625571 5.706118 3.422494 5.392034 7.024177 42 H 4.987893 2.864176 3.752732 6.272058 5.568974 43 H 4.950324 5.421571 7.181496 5.813794 3.495962 44 H 6.467540 4.458241 4.880705 7.254565 7.021163 45 H 6.338575 6.920453 8.607297 6.861667 4.845984 46 H 4.582744 5.062547 6.147615 4.727553 3.726327 47 H 8.289237 8.742027 10.415485 8.629886 6.866072 48 H 7.054315 7.379593 8.512983 7.064481 6.144269 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630503 6.796653 0.000000 19 C 1.383863 2.783039 7.992244 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512022 4.146728 6.838825 4.231509 4.779820 22 C 6.655493 7.280578 1.367523 8.010902 8.550742 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900465 7.769709 1.475712 9.253989 9.142552 25 C 4.684221 4.172520 7.311528 5.295710 4.835362 26 C 9.124047 9.134246 2.510025 10.489324 10.501493 27 C 8.073586 7.529091 2.484007 9.380065 8.907223 28 C 10.313306 10.122981 3.780484 11.671279 11.503095 29 C 9.392355 8.694613 3.763632 10.680615 10.061095 30 C 10.434860 9.928075 4.269693 11.759591 11.305317 31 C 11.782585 11.147447 5.704861 13.092300 12.514226 32 H 2.751666 3.850952 4.310081 3.981711 4.821168 33 H 4.138223 4.472345 3.619482 5.461280 5.724319 34 H 2.923704 4.160186 4.698467 4.202708 5.157788 35 H 4.564598 3.834063 4.109976 5.586488 4.990243 36 H 3.376029 3.006302 5.356498 4.162969 3.855164 37 H 4.557563 4.631628 4.321689 5.525991 5.585398 38 H 3.997473 2.872516 4.912975 5.045497 4.186860 39 H 3.350781 1.082977 6.587293 3.865980 2.145394 40 H 2.151584 3.865424 8.647370 1.082440 3.409944 41 H 3.839248 2.163307 8.901987 3.399854 1.083114 42 H 3.413232 4.633319 7.090297 4.059814 5.146807 43 H 7.572770 8.317649 2.212348 8.917916 9.574973 44 H 5.568697 4.711561 8.037495 6.063707 5.265601 45 H 9.261993 9.535340 2.740331 10.627877 10.875427 46 H 7.296598 6.558264 2.673216 8.560917 7.928043 47 H 11.252687 11.157999 4.654811 12.618314 12.535829 48 H 9.717670 8.765319 4.630806 10.952085 10.099490 21 22 23 24 25 21 C 0.000000 22 C 6.887668 0.000000 23 C 4.793443 8.844210 0.000000 24 C 7.842705 2.537908 9.783347 0.000000 25 C 2.091263 7.715987 5.337625 8.015537 0.000000 26 C 8.968378 3.031607 11.090591 1.400527 9.218765 27 C 7.911534 3.763482 9.721499 1.400276 7.722548 28 C 9.998781 4.411699 12.189116 2.421695 10.037707 29 C 9.059274 4.946479 10.951836 2.422008 8.677737 30 C 10.040677 5.207963 12.127606 2.794165 9.793334 31 C 11.272648 6.619175 13.399297 4.229356 10.873880 32 H 4.832710 4.221127 4.846495 5.693969 5.970458 33 H 3.238994 3.841485 6.110581 4.617102 3.884517 34 H 2.644550 4.518961 5.146544 5.956977 4.136227 35 H 6.343371 4.880551 5.735446 4.918461 6.513516 36 H 6.019918 5.791783 4.337644 6.413278 6.495697 37 H 6.910557 4.657053 5.955717 5.393447 7.551912 38 H 3.704736 5.656199 5.087462 5.588545 3.184605 39 H 4.596123 7.261507 3.369174 7.389673 4.183244 40 H 4.721930 8.516119 2.161383 9.973629 6.026190 41 H 5.584328 9.420552 2.144243 9.811917 5.309286 42 H 1.080325 6.935366 4.875527 8.213304 3.150623 43 H 7.626677 1.079884 9.814454 2.942687 8.520562 44 H 3.135518 8.553115 5.900935 8.605649 1.080409 45 H 9.184102 2.744608 11.344267 2.162193 9.659259 46 H 7.221746 4.025472 8.807194 2.146568 6.913619 47 H 10.898937 5.074872 13.184652 3.404355 11.000259 48 H 9.326633 5.884771 11.093077 3.404982 8.707149 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803859 6.149266 8.073749 7.527733 8.391016 33 H 5.757267 4.827890 6.831851 6.066457 6.965106 34 H 7.023151 6.362188 8.230387 7.672257 8.517013 35 H 6.212280 4.762107 7.163620 5.942667 7.048654 36 H 7.669784 6.422912 8.738817 7.661578 8.736417 37 H 6.492527 5.654593 7.606954 6.901219 7.786379 38 H 6.948025 5.177586 7.789646 6.253894 7.489193 39 H 8.782710 6.971049 9.663694 8.043907 9.336448 40 H 11.150953 10.207272 12.381639 11.535079 12.558645 41 H 11.193659 9.449160 12.122506 10.524413 11.819327 42 H 9.270646 8.448152 10.383244 9.653512 10.557843 43 H 2.929507 4.299336 4.257942 5.300043 5.282924 44 H 9.812626 8.162124 10.524285 8.998204 10.153041 45 H 1.084263 3.402115 2.131756 3.872895 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279477 3.311493 0.000000 34 H 9.881309 2.593540 1.778255 0.000000 35 H 8.298000 3.058455 4.283623 4.731035 0.000000 36 H 10.024109 2.492617 4.743881 4.530633 1.775885 37 H 9.105277 2.474387 4.898080 4.856640 1.774421 38 H 8.656185 4.034876 2.572567 3.479094 3.481422 39 H 10.486852 4.306819 4.508513 4.617307 3.519989 40 H 13.918066 4.511803 6.141407 4.678097 6.462048 41 H 12.964680 5.797143 6.571475 6.157613 5.546156 42 H 11.838057 4.756404 3.632110 2.540628 6.742251 43 H 6.622846 5.156466 4.671861 5.293211 5.938653 44 H 11.138410 6.907503 4.774780 5.187892 7.120395 45 H 4.583639 6.828259 6.011989 7.076067 6.644569 46 H 4.597385 5.589709 4.282872 5.827210 3.960499 47 H 2.675785 8.947616 7.746442 9.088421 8.163708 48 H 2.675810 8.059886 6.517197 8.175319 6.187963 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979987 4.815648 0.000000 39 H 3.152215 4.691212 2.393734 0.000000 40 H 4.970860 6.179637 6.022951 4.948342 0.000000 41 H 4.520052 6.286699 4.733835 2.493972 4.298048 42 H 6.245988 7.042912 4.522095 5.254181 4.318600 43 H 6.830372 5.623674 6.644684 8.319342 9.355855 44 H 7.183412 8.308057 3.708460 4.557868 6.825104 45 H 7.949722 6.655209 7.500002 9.294440 11.201741 46 H 5.631380 5.100103 4.219004 5.944176 9.440427 47 H 9.706764 8.492929 8.835920 10.724539 13.291417 48 H 7.931968 7.348915 6.309272 8.009163 11.863831 41 42 43 44 45 41 H 0.000000 42 H 6.042028 0.000000 43 H 10.463756 7.606409 0.000000 44 H 5.539898 4.166540 9.360673 0.000000 45 H 11.637182 9.364466 2.295317 10.334846 0.000000 46 H 8.426016 7.827615 4.765941 7.323124 4.294904 47 H 13.175532 11.236799 4.714737 11.497089 2.454856 48 H 10.459974 10.014449 6.315974 8.904404 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833760 0.0627195 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9415518295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8994345259 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 4.00D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3340 2932. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2638 205. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000531 -0.000003450 -0.000002296 2 9 0.000000388 -0.000002249 -0.000000384 3 9 -0.000000324 0.000002002 0.000000464 4 8 -0.000000305 0.000001643 0.000000610 5 7 0.000000191 -0.000000860 0.000003175 6 7 0.000000105 -0.000000374 -0.000001607 7 7 -0.000000081 0.000000519 0.000003995 8 7 0.000000307 -0.000000771 0.000005673 9 7 -0.000000347 0.000001933 -0.000000543 10 6 0.000000020 0.000000168 0.000000150 11 6 0.000000030 -0.000000377 -0.000001789 12 6 0.000000277 -0.000001336 0.000001505 13 6 -0.000000082 0.000000680 0.000000227 14 6 -0.000000269 0.000001141 -0.000003082 15 6 0.000000139 -0.000001268 -0.000001790 16 6 0.000000106 -0.000000579 0.000000052 17 6 -0.000000438 0.000002386 0.000000531 18 6 0.000000276 -0.000001509 -0.000001755 19 6 -0.000000007 -0.000000150 -0.000000001 20 6 -0.000000478 0.000002850 0.000000677 21 6 0.000000325 -0.000001582 0.000004241 22 6 0.000000528 -0.000003238 -0.000002205 23 6 -0.000000259 0.000001576 0.000000351 24 6 0.000000088 -0.000000819 -0.000001535 25 6 0.000000080 0.000000567 0.000005610 26 6 0.000000219 -0.000001768 -0.000002050 27 6 -0.000000166 0.000000892 -0.000000786 28 6 0.000000126 -0.000001073 -0.000001762 29 6 -0.000000281 0.000001587 -0.000000538 30 6 -0.000000115 0.000000636 -0.000001051 31 6 -0.000000261 0.000001328 -0.000000768 32 1 0.000000179 -0.000001393 -0.000002138 33 1 0.000000308 -0.000001474 0.000001615 34 1 0.000000444 -0.000002561 0.000001106 35 1 -0.000000430 0.000002167 -0.000002703 36 1 -0.000000375 0.000001733 -0.000003035 37 1 -0.000000210 0.000000702 -0.000004417 38 1 -0.000000277 0.000001806 0.000001908 39 1 -0.000000556 0.000003362 0.000000784 40 1 0.000000203 -0.000001156 -0.000000184 41 1 -0.000000700 0.000004193 0.000000953 42 1 0.000000571 -0.000002832 0.000003743 43 1 0.000000705 -0.000004338 -0.000002314 44 1 -0.000000154 0.000001616 0.000006535 45 1 0.000000479 -0.000003055 -0.000002591 46 1 -0.000000291 0.000001635 -0.000000460 47 1 0.000000282 -0.000001816 -0.000002124 48 1 -0.000000502 0.000002905 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006535 RMS 0.000001801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000032 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= -1.32D-11 DEPred=-3.26D-11 R= 4.04D-01 Trust test= 4.04D-01 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00177 0.00318 0.00365 0.00529 0.00592 Eigenvalues --- 0.00815 0.00926 0.01174 0.01388 0.01498 Eigenvalues --- 0.01703 0.01844 0.01926 0.02083 0.02101 Eigenvalues --- 0.02148 0.02156 0.02163 0.02193 0.02203 Eigenvalues --- 0.02213 0.02216 0.02218 0.02226 0.02250 Eigenvalues --- 0.02258 0.02276 0.02288 0.02310 0.02465 Eigenvalues --- 0.02509 0.02555 0.02700 0.03160 0.03893 Eigenvalues --- 0.04929 0.05120 0.05310 0.05548 0.05611 Eigenvalues --- 0.05690 0.06006 0.06462 0.06549 0.06917 Eigenvalues --- 0.07602 0.08304 0.08418 0.09324 0.12485 Eigenvalues --- 0.14755 0.15119 0.15634 0.15932 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16020 Eigenvalues --- 0.16035 0.16070 0.16167 0.16356 0.17138 Eigenvalues --- 0.17482 0.19451 0.19767 0.21964 0.22261 Eigenvalues --- 0.22793 0.22997 0.23388 0.23897 0.24057 Eigenvalues --- 0.24148 0.24730 0.24789 0.24985 0.25083 Eigenvalues --- 0.25322 0.25588 0.25871 0.26530 0.27295 Eigenvalues --- 0.28121 0.28856 0.29438 0.30471 0.31849 Eigenvalues --- 0.32522 0.32751 0.33314 0.34510 0.34525 Eigenvalues --- 0.34537 0.34596 0.34680 0.34858 0.35073 Eigenvalues --- 0.35435 0.35489 0.35527 0.35569 0.35654 Eigenvalues --- 0.35736 0.35755 0.36004 0.36069 0.36232 Eigenvalues --- 0.36315 0.40286 0.41300 0.41993 0.42680 Eigenvalues --- 0.43080 0.43510 0.44444 0.45763 0.46314 Eigenvalues --- 0.46495 0.46832 0.47453 0.47657 0.47846 Eigenvalues --- 0.47934 0.48960 0.49627 0.50189 0.51902 Eigenvalues --- 0.52662 0.53711 0.54801 0.56378 0.60944 Eigenvalues --- 0.64821 0.65391 1.28795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.24965487D-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= 1.77216636D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001934 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 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0.00000 0.00000 0.00000 0.00000 0.00933 D104 -3.11917 -0.00000 0.00000 0.00000 0.00000 -3.11917 D105 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D106 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D107 -0.00719 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13695 0.00000 0.00000 -0.00000 -0.00000 3.13695 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 3.12347 0.00000 0.00000 0.00000 0.00000 3.12347 D112 -0.01142 0.00000 0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 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 0.000019 0.000004 NO Predicted change in Energy=-7.825032D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701500 2.596167 2 9 0 -3.549691 -0.999422 1.766639 3 9 0 -6.991894 -0.956783 -1.398838 4 8 0 -0.814838 0.236359 -1.265759 5 7 0 -2.119023 2.019099 0.700637 6 7 0 1.555728 -1.052758 0.249880 7 7 0 -1.848833 2.725728 -0.421649 8 7 0 -3.658592 3.572139 0.623572 9 7 0 8.633007 0.990589 -1.670385 10 6 0 -1.514118 -0.222421 -0.134665 11 6 0 -0.878740 -1.580939 0.288734 12 6 0 -1.367025 0.817477 1.003915 13 6 0 -2.998758 -0.433019 -0.467688 14 6 0 -0.818927 -2.561888 -0.886688 15 6 0 0.489454 -1.408519 0.897778 16 6 0 -3.943049 -0.805875 0.487410 17 6 0 -3.470915 -0.247671 -1.767039 18 6 0 2.658961 -0.984344 1.074869 19 6 0 -5.286157 -0.988156 0.208280 20 6 0 -4.810085 -0.419954 -2.100249 21 6 0 -3.203587 2.529748 1.300542 22 6 0 2.417502 -1.300504 2.383250 23 6 0 -5.695429 -0.787291 -1.100559 24 6 0 3.953999 -0.573999 0.498483 25 6 0 -2.799160 3.644565 -0.421957 26 6 0 5.152195 -0.726557 1.207376 27 6 0 3.990392 -0.017001 -0.785730 28 6 0 6.357602 -0.323787 0.655617 29 6 0 5.190408 0.387270 -1.349049 30 6 0 6.379634 0.236256 -0.627190 31 6 0 7.625818 0.653152 -1.204248 32 1 0 -1.530272 -1.997730 1.061557 33 1 0 -0.312851 1.081527 1.107286 34 1 0 -1.734961 0.429351 1.952542 35 1 0 -0.160240 -2.178855 -1.666877 36 1 0 -1.815057 -2.714627 -1.308696 37 1 0 -0.436408 -3.527130 -0.546853 38 1 0 -1.012605 1.183190 -1.366198 39 1 0 -2.758082 0.032979 -2.532509 40 1 0 -5.983072 -1.274446 0.985470 41 1 0 -5.164001 -0.273638 -3.113399 42 1 0 -3.612899 2.120623 2.212783 43 1 0 3.102409 -1.307333 3.218118 44 1 0 -2.866829 4.390543 -1.200559 45 1 0 5.152728 -1.174228 2.194906 46 1 0 3.064088 0.097093 -1.336032 47 1 0 7.280628 -0.446696 1.210499 48 1 0 5.210050 0.820196 -2.342723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447602 0.000000 3 F 8.755258 4.676626 0.000000 4 O 4.599962 4.266382 6.292640 0.000000 5 N 5.073707 3.506371 6.083464 2.957325 0.000000 6 N 2.560116 5.326228 8.705706 3.094926 4.810746 7 N 5.960683 4.643088 6.400536 2.824646 1.353460 8 N 7.159171 4.713558 5.975967 4.773252 2.188183 9 N 9.348064 12.813719 15.748127 9.486535 11.058287 10 C 3.851082 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107466 6.372450 2.392301 3.829914 12 C 3.663050 2.940562 6.368702 2.407079 1.449611 13 C 5.014758 2.369928 4.133583 2.419605 2.855135 14 C 3.920885 4.115643 6.398764 2.823809 5.019491 15 C 1.745062 4.151744 7.838946 3.014580 4.311796 16 C 5.234196 1.352264 3.588337 3.734376 3.369423 17 C 6.251243 3.613616 3.610499 2.745963 3.613209 18 C 2.534357 6.247090 9.962881 4.363019 5.655957 19 C 6.542502 2.333222 2.343790 4.864661 4.395080 20 C 7.399935 4.108187 2.353817 4.133899 4.586475 21 C 5.942784 3.576601 5.813246 4.189470 1.340496 22 C 1.715573 6.006518 10.146875 5.111285 5.867795 23 C 7.497607 3.587481 1.341089 4.989521 4.889868 24 C 3.981632 7.621979 11.115706 5.148887 6.606558 25 C 7.097828 5.188436 6.301248 4.033039 2.089244 26 C 4.705682 8.724107 12.422731 6.530626 7.788840 27 C 4.968923 8.020760 11.039461 4.835789 6.609080 28 C 6.079665 9.992263 13.521484 7.446432 8.794562 29 C 6.287191 9.381884 12.256322 6.007719 7.764783 30 C 6.759469 10.288285 13.446804 7.222756 8.784579 31 C 8.190512 11.681146 14.707387 8.451163 10.022790 32 H 2.775305 2.360469 6.080003 3.304452 4.075758 33 H 3.334617 3.904130 7.419231 2.568588 2.075250 34 H 3.345904 2.317152 6.386584 3.352810 2.059628 35 H 4.387933 4.966737 6.945272 2.534295 5.202381 36 H 4.787614 3.925375 5.467886 3.116184 5.151502 37 H 3.827572 4.629696 7.092740 3.850180 5.928581 38 H 5.212954 4.584242 6.350783 0.972465 2.488918 39 H 6.458361 4.491678 4.493329 2.328565 3.847895 40 H 6.948921 2.570449 2.608363 5.836198 5.085218 41 H 8.352749 5.191101 2.597614 4.752798 5.392161 42 H 5.822796 3.152415 5.825104 4.845601 2.128041 43 H 2.452463 6.815573 11.105590 6.150851 6.683279 44 H 8.043910 6.190500 6.756432 4.633807 3.130097 45 H 4.439357 8.714704 12.667048 7.041150 8.081370 46 H 4.898132 7.387218 10.111249 3.882061 5.891245 47 H 6.780326 10.858665 14.518047 8.493231 9.731061 48 H 7.108234 9.845351 12.366730 6.148170 8.025878 6 7 8 9 10 6 N 0.000000 7 N 5.130200 0.000000 8 N 6.979860 2.254800 0.000000 9 N 7.612527 10.697617 12.767538 0.000000 10 C 3.203325 2.980936 4.424068 10.334117 0.000000 11 C 2.491409 4.471365 5.864632 10.046105 1.558379 12 C 3.550892 2.430184 3.603346 10.352897 1.548996 13 C 4.652131 3.361864 4.203275 11.780114 1.536037 14 C 3.034508 5.407018 6.926100 10.127848 2.553808 15 C 1.297412 4.929551 6.487559 8.869534 2.546973 16 C 5.509439 4.205277 4.389358 12.885672 2.574316 17 C 5.475698 3.644492 4.510121 12.167479 2.548398 18 C 1.379280 6.026974 7.802351 6.864838 4.411133 19 C 6.842316 5.099504 4.859807 14.184073 3.864225 20 C 6.815212 4.634870 4.968092 13.523725 3.842647 21 C 6.048911 2.199934 1.323592 12.300421 3.533916 22 C 2.314152 6.502278 7.984863 7.766180 4.791638 23 C 7.380612 5.253429 5.111357 14.449554 4.328439 24 C 2.458194 6.738524 8.669350 5.389345 5.515867 25 C 6.440595 1.321886 1.355359 11.802398 4.085027 26 C 3.736011 7.974108 9.820874 4.831785 6.818721 27 C 2.841279 6.461553 8.565921 4.832362 5.546685 28 C 4.873810 8.820750 10.747251 3.509321 7.911941 29 C 4.223879 7.475250 9.609340 3.509806 6.840842 30 C 5.069603 8.599267 10.651690 2.595181 7.922392 31 C 6.470750 9.730213 11.798275 1.159990 9.243866 32 H 3.327940 4.961093 5.978714 10.940100 2.140779 33 H 2.963428 2.720346 4.198942 9.367609 2.164664 34 H 3.990531 3.305011 3.917095 10.997061 2.197729 35 H 2.808308 5.334498 7.110454 9.347008 2.829893 36 H 4.068557 5.512300 6.830498 11.091505 2.771282 37 H 3.275043 6.411619 7.883653 10.194430 3.500352 38 H 3.769284 1.992706 4.082586 9.652328 1.934924 39 H 5.246853 3.540248 4.826740 11.463733 2.713361 40 H 7.577845 5.922272 5.387353 15.027099 4.725781 41 H 7.554696 5.218433 5.569669 13.929752 4.711382 42 H 6.374798 3.227741 2.152807 12.896441 3.924952 43 H 3.356706 7.350394 8.732242 7.730810 5.807798 44 H 7.161865 2.101101 2.150378 12.001110 4.923961 45 H 4.091001 8.430770 10.130964 5.633760 7.125986 46 H 2.472332 5.646469 7.817315 5.650043 4.743980 47 H 5.836487 9.801798 11.668849 3.492020 8.899850 48 H 4.856297 7.559723 9.748072 3.492521 7.153811 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075599 0.000000 15 C 1.507521 2.900489 3.870881 2.495283 0.000000 16 C 3.167047 3.088357 1.393887 3.838212 4.492067 17 C 3.566956 3.638555 1.394847 3.628176 4.912570 18 C 3.672774 4.411367 5.890096 4.293257 2.217667 19 C 4.447829 4.387817 2.448940 4.861248 5.831792 20 C 4.744533 4.798097 2.438510 4.689345 6.168512 21 C 4.829743 2.528403 3.456383 6.032855 5.413937 22 C 3.915464 4.550940 6.181929 4.770540 2.436321 23 C 5.075480 5.073379 2.792502 5.193766 6.529323 24 C 4.940981 5.523129 7.020982 5.352683 3.585935 25 C 5.612396 3.475133 4.082722 6.531260 6.171737 26 C 6.160036 6.702661 8.326466 6.588462 4.722507 27 C 5.225784 5.709737 7.008740 5.442075 4.126389 28 C 7.353889 7.816244 9.424183 7.674006 5.972474 29 C 6.587164 6.980074 8.277204 6.709948 5.511085 30 C 7.538243 7.937824 9.403595 7.727627 6.302779 31 C 8.918950 9.261436 10.705321 9.041628 7.719889 32 H 1.093373 2.820526 2.635027 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184079 2.624484 34 H 2.746386 1.088997 2.863281 4.224672 3.072184 35 H 2.167524 4.191356 3.541636 1.090540 2.755535 36 H 2.171110 4.245546 2.704474 1.092564 3.447494 37 H 2.163682 4.706011 4.018137 1.092475 2.726297 38 H 3.224458 2.424210 2.713716 3.780614 3.754827 39 H 3.754472 3.880305 2.130390 3.633508 4.938752 40 H 5.160773 5.067975 3.424295 5.641886 6.474508 41 H 5.625567 5.706122 3.422494 5.392031 7.024176 42 H 4.987901 2.864176 3.752757 6.272074 5.568966 43 H 4.950324 5.421564 7.181492 5.813795 3.495962 44 H 6.467541 4.458241 4.880702 7.254565 7.021166 45 H 6.338574 6.920442 8.607294 6.861667 4.845983 46 H 4.582745 5.062516 6.147612 4.727567 3.726327 47 H 8.289237 8.742008 10.415482 8.629890 6.866071 48 H 7.054317 7.379560 8.512980 7.064495 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630498 6.796654 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512032 4.146755 6.838804 4.231522 4.779849 22 C 6.655485 7.280578 1.367523 8.010893 8.550740 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900459 7.769712 1.475712 9.253984 9.142555 25 C 4.684213 4.172530 7.311523 5.295701 4.835369 26 C 9.124040 9.134248 2.510025 10.489319 10.501495 27 C 8.073580 7.529095 2.484006 9.380061 8.907229 28 C 10.313299 10.122984 3.780483 11.671274 11.503099 29 C 9.392349 8.694618 3.763632 10.680612 10.061102 30 C 10.434853 9.928079 4.269693 11.759586 11.305323 31 C 11.782578 11.147452 5.704861 13.092296 12.514234 32 H 2.751665 3.850943 4.310081 3.981708 4.821159 33 H 4.138221 4.472347 3.619467 5.461279 5.724320 34 H 2.923704 4.160190 4.698446 4.202709 5.157792 35 H 4.564611 3.834068 4.109978 5.586502 4.990251 36 H 3.376045 3.006296 5.356501 4.162986 3.855162 37 H 4.557572 4.631624 4.321696 5.526000 5.585395 38 H 3.997468 2.872512 4.912984 5.045490 4.186855 39 H 3.350781 1.082977 6.587296 3.865980 2.145394 40 H 2.151584 3.865424 8.647363 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413254 4.633353 7.090268 4.059843 5.146846 43 H 7.572761 8.317648 2.212348 8.917905 9.574969 44 H 5.568685 4.711566 8.037496 6.063693 5.265602 45 H 9.261986 9.535341 2.740330 10.627870 10.875428 46 H 7.296593 6.558269 2.673216 8.560914 7.928049 47 H 11.252679 11.158002 4.654811 12.618308 12.535833 48 H 9.717664 8.765325 4.630806 10.952083 10.099499 21 22 23 24 25 21 C 0.000000 22 C 6.887651 0.000000 23 C 4.793466 8.844205 0.000000 24 C 7.842677 2.537908 9.783347 0.000000 25 C 2.091263 7.715987 5.337623 8.015525 0.000000 26 C 8.968350 3.031607 11.090590 1.400527 9.218757 27 C 7.911497 3.763481 9.721501 1.400276 7.722526 28 C 9.998747 4.411698 12.189116 2.421695 10.037693 29 C 9.059232 4.946478 10.951839 2.422007 8.677711 30 C 10.040637 5.207962 12.127608 2.794165 9.793312 31 C 11.272604 6.619174 13.399300 4.229356 10.873853 32 H 4.832717 4.221127 4.846488 5.693969 5.970460 33 H 3.238989 3.841482 6.110582 4.617078 3.884518 34 H 2.644548 4.518945 5.146547 5.956951 4.136226 35 H 6.343381 4.880551 5.735459 4.918465 6.513520 36 H 6.019934 5.791784 4.337653 6.413282 6.495698 37 H 6.910566 4.657055 5.955721 5.393458 7.551914 38 H 3.704744 5.656211 5.087455 5.588551 3.184610 39 H 4.596152 7.261510 3.369174 7.389679 4.183261 40 H 4.721938 8.516109 2.161383 9.973623 6.026178 41 H 5.584360 9.420551 2.144243 9.811923 5.309298 42 H 1.080325 6.935338 4.875564 8.213267 3.150623 43 H 7.626656 1.079884 9.814447 2.942686 8.520561 44 H 3.135517 8.553120 5.900928 8.605644 1.080409 45 H 9.184080 2.744609 11.344263 2.162193 9.659257 46 H 7.221709 4.025470 8.807197 2.146568 6.913593 47 H 10.898903 5.074872 13.184652 3.404355 11.000248 48 H 9.326588 5.884770 11.093082 3.404982 8.707115 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803859 6.149267 8.073750 7.527734 8.391017 33 H 5.757248 4.827853 6.831827 6.066418 6.965073 34 H 7.023127 6.362156 8.230360 7.672223 8.516981 35 H 6.212282 4.762118 7.163624 5.942679 7.048663 36 H 7.669787 6.422921 8.738821 7.661588 8.736425 37 H 6.492535 5.654611 7.606965 6.901239 7.786396 38 H 6.948033 5.177584 7.789651 6.253890 7.489193 39 H 8.782716 6.971057 9.663701 8.043916 9.336456 40 H 11.150945 10.207267 12.381631 11.535074 12.558638 41 H 11.193664 9.449170 12.122514 10.524424 11.819337 42 H 9.270607 8.448109 10.383199 9.653464 10.557794 43 H 2.929507 4.299334 4.257941 5.300041 5.282922 44 H 9.812625 8.162108 10.524278 8.998184 10.153026 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279441 3.311500 0.000000 34 H 9.881275 2.593545 1.778255 0.000000 35 H 8.298010 3.058455 4.283615 4.731033 0.000000 36 H 10.024119 2.492618 4.743878 4.530638 1.775885 37 H 9.105296 2.474386 4.898078 4.856640 1.774421 38 H 8.656183 4.034876 2.572570 3.479096 3.481419 39 H 10.486861 4.306810 4.508516 4.617312 3.519987 40 H 13.918059 4.511802 6.141405 4.678098 6.462064 41 H 12.964693 5.797132 6.571477 6.157618 5.546161 42 H 11.838004 4.756416 3.632102 2.540626 6.742264 43 H 6.622844 5.156465 4.671859 5.293194 5.938653 44 H 11.138390 6.907503 4.774782 5.187891 7.120398 45 H 4.583639 6.828259 6.011979 7.076049 6.644566 46 H 4.597385 5.589710 4.282830 5.827177 3.960516 47 H 2.675785 8.947616 7.746421 9.088395 8.163711 48 H 2.675810 8.059887 6.517154 8.175283 6.187979 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979976 4.815645 0.000000 39 H 3.152198 4.691202 2.393733 0.000000 40 H 4.970881 6.179650 6.022944 4.948342 0.000000 41 H 4.520045 6.286692 4.733830 2.493972 4.298048 42 H 6.246014 7.042926 4.522103 5.254214 4.318624 43 H 6.830373 5.623676 6.644697 8.319345 9.355841 44 H 7.183409 8.308058 3.708464 4.557882 6.825086 45 H 7.949722 6.655211 7.500014 9.294445 11.201733 46 H 5.631392 5.100125 4.218997 5.944184 9.440423 47 H 9.706767 8.492938 8.835927 10.724546 13.291408 48 H 7.931981 7.348938 6.309263 8.009174 11.863827 41 42 43 44 45 41 H 0.000000 42 H 6.042070 0.000000 43 H 10.463755 7.606376 0.000000 44 H 5.539905 4.166540 9.360679 0.000000 45 H 11.637184 9.364431 2.295319 10.334851 0.000000 46 H 8.426026 7.827574 4.765939 7.323103 4.294904 47 H 13.175539 11.236754 4.714737 11.497085 2.454856 48 H 10.459989 10.014399 6.315971 8.904375 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833758 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9418786192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8997613371 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2062 123. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000560 -0.000003444 -0.000002318 2 9 0.000000368 -0.000002280 -0.000000362 3 9 -0.000000455 0.000001982 0.000000407 4 8 -0.000000304 0.000001687 0.000000577 5 7 0.000000086 -0.000000897 0.000003474 6 7 -0.000000242 -0.000000479 -0.000001578 7 7 0.000000117 0.000000615 0.000004456 8 7 0.000000105 -0.000000796 0.000005526 9 7 -0.000000374 0.000001878 -0.000000569 10 6 -0.000000145 0.000000178 0.000000299 11 6 0.000000054 -0.000000368 -0.000001695 12 6 0.000000248 -0.000001252 0.000001417 13 6 -0.000000212 0.000000594 0.000000261 14 6 -0.000000274 0.000001173 -0.000003032 15 6 0.000000333 -0.000001134 -0.000001987 16 6 0.000000263 -0.000000475 -0.000000318 17 6 -0.000000316 0.000002405 0.000000722 18 6 0.000000164 -0.000001491 -0.000001798 19 6 -0.000000044 -0.000000202 -0.000000025 20 6 -0.000000453 0.000002882 0.000000607 21 6 0.000000645 -0.000001938 0.000004027 22 6 0.000000509 -0.000003278 -0.000001993 23 6 -0.000000166 0.000001521 0.000000597 24 6 0.000000141 -0.000000779 -0.000001570 25 6 -0.000000037 0.000000775 0.000005382 26 6 0.000000408 -0.000001705 -0.000001973 27 6 -0.000000176 0.000000901 -0.000000906 28 6 0.000000131 -0.000001007 -0.000001901 29 6 -0.000000148 0.000001562 -0.000000496 30 6 -0.000000104 0.000000589 -0.000001014 31 6 -0.000000320 0.000001347 -0.000000707 32 1 0.000000237 -0.000001398 -0.000002166 33 1 0.000000267 -0.000001490 0.000001607 34 1 0.000000492 -0.000002513 0.000001005 35 1 -0.000000450 0.000002143 -0.000002699 36 1 -0.000000358 0.000001728 -0.000003042 37 1 -0.000000209 0.000000678 -0.000004430 38 1 -0.000000209 0.000001779 0.000001885 39 1 -0.000000578 0.000003407 0.000000816 40 1 0.000000215 -0.000001187 -0.000000189 41 1 -0.000000737 0.000004219 0.000000909 42 1 0.000000526 -0.000002842 0.000003683 43 1 0.000000731 -0.000004361 -0.000002294 44 1 -0.000000147 0.000001661 0.000006542 45 1 0.000000461 -0.000003053 -0.000002566 46 1 -0.000000320 0.000001624 -0.000000456 47 1 0.000000236 -0.000001821 -0.000002128 48 1 -0.000000519 0.000002864 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006542 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000094 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= 2.32D-11 DEPred=-7.83D-12 R=-2.96D+00 Trust test=-2.96D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00179 0.00287 0.00337 0.00531 0.00670 Eigenvalues --- 0.00830 0.00925 0.01246 0.01392 0.01494 Eigenvalues --- 0.01678 0.01834 0.01951 0.02088 0.02101 Eigenvalues --- 0.02151 0.02159 0.02170 0.02193 0.02202 Eigenvalues --- 0.02212 0.02214 0.02216 0.02223 0.02252 Eigenvalues --- 0.02258 0.02277 0.02288 0.02310 0.02468 Eigenvalues --- 0.02510 0.02602 0.02702 0.03135 0.03886 Eigenvalues --- 0.04924 0.05195 0.05308 0.05558 0.05611 Eigenvalues --- 0.05691 0.05987 0.06464 0.06547 0.07049 Eigenvalues --- 0.07582 0.08317 0.08412 0.09320 0.12576 Eigenvalues --- 0.14612 0.15193 0.15586 0.15932 0.15997 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16019 Eigenvalues --- 0.16038 0.16064 0.16187 0.16378 0.17129 Eigenvalues --- 0.17456 0.19483 0.19921 0.21952 0.22236 Eigenvalues --- 0.22754 0.22935 0.23276 0.23839 0.23991 Eigenvalues --- 0.24151 0.24683 0.24752 0.24988 0.25160 Eigenvalues --- 0.25339 0.25630 0.25870 0.26504 0.27322 Eigenvalues --- 0.28116 0.28962 0.29473 0.30440 0.31833 Eigenvalues --- 0.32410 0.32945 0.33654 0.34492 0.34516 Eigenvalues --- 0.34546 0.34618 0.34687 0.34881 0.35041 Eigenvalues --- 0.35423 0.35489 0.35520 0.35573 0.35647 Eigenvalues --- 0.35731 0.35760 0.35999 0.36076 0.36216 Eigenvalues --- 0.36409 0.40235 0.41347 0.42018 0.42680 Eigenvalues --- 0.43016 0.43506 0.44207 0.45721 0.46440 Eigenvalues --- 0.46664 0.46856 0.47474 0.47648 0.47887 Eigenvalues --- 0.47941 0.48916 0.49573 0.50125 0.51905 Eigenvalues --- 0.52661 0.53686 0.54925 0.56380 0.61042 Eigenvalues --- 0.65228 0.65724 1.28780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.08996493D-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: 0.19961 0.80039 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001650 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 3.29769 0.00000 0.00000 -0.00000 0.00000 3.29769 R2 3.24196 0.00000 -0.00000 0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 -0.00000 0.00000 -0.00000 2.94491 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 2.89532 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 -0.00000 -0.00000 0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05791 -0.00000 -0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 -0.00000 0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 -0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 -0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 -0.00000 0.00000 1.87496 A3 2.09751 0.00000 -0.00000 0.00000 -0.00000 2.09751 A4 1.91104 -0.00000 -0.00000 0.00000 -0.00000 1.91104 A5 2.26772 -0.00000 -0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 -0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 -0.00000 0.00000 -0.00000 1.87558 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 -0.00000 -0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 0.00000 -0.00000 -0.00000 -0.00000 1.96070 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 -0.00000 -0.00000 0.00000 -0.00000 1.92595 A19 1.89807 -0.00000 -0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 0.00000 0.00000 -0.00000 0.00000 1.87429 A21 1.93205 -0.00000 -0.00000 0.00000 -0.00000 1.93205 A22 1.89680 0.00000 -0.00000 0.00000 -0.00000 1.89680 A23 1.87802 0.00000 0.00000 -0.00000 0.00000 1.87802 A24 1.90042 0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 -0.00000 -0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 -0.00000 -0.00000 0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 -0.00000 0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 -0.00000 0.00000 2.10705 A29 2.03143 -0.00000 -0.00000 0.00000 -0.00000 2.03143 A30 1.92576 0.00000 0.00000 -0.00000 0.00000 1.92576 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 -0.00000 -0.00000 0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 -0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 -0.00000 0.00000 -0.00000 1.89217 A36 1.98579 0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 0.00000 0.00000 -0.00000 0.00000 2.11334 A38 2.18401 -0.00000 -0.00000 0.00000 0.00000 2.18401 A39 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 0.00000 0.00000 -0.00000 0.00000 2.15859 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06015 -0.00000 0.00000 -0.00000 0.00000 2.06015 A44 2.09044 0.00000 -0.00000 0.00000 0.00000 2.09044 A45 2.00376 -0.00000 -0.00000 -0.00000 -0.00000 2.00376 A46 2.07385 -0.00000 -0.00000 -0.00000 -0.00000 2.07385 A47 2.20548 0.00000 0.00000 0.00000 0.00000 2.20548 A48 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 A49 2.11168 0.00000 -0.00000 -0.00000 -0.00000 2.11168 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06630 -0.00000 0.00000 -0.00000 0.00000 2.06630 A52 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A53 2.09686 -0.00000 -0.00000 -0.00000 -0.00000 2.09686 A54 1.92756 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.099469D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763099 -1.701489 2.596171 2 9 0 -3.549695 -0.999439 1.766633 3 9 0 -6.991888 -0.956788 -1.398855 4 8 0 -0.814836 0.236371 -1.265748 5 7 0 -2.119034 2.019099 0.700648 6 7 0 1.555730 -1.052754 0.249882 7 7 0 -1.848834 2.725737 -0.421630 8 7 0 -3.658610 3.572131 0.623574 9 7 0 8.633012 0.990564 -1.670402 10 6 0 -1.514119 -0.222416 -0.134659 11 6 0 -0.878738 -1.580934 0.288737 12 6 0 -1.367034 0.817478 1.003926 13 6 0 -2.998757 -0.433017 -0.467688 14 6 0 -0.818923 -2.561880 -0.886686 15 6 0 0.489456 -1.408512 0.897781 16 6 0 -3.943050 -0.805884 0.487404 17 6 0 -3.470911 -0.247660 -1.767039 18 6 0 2.658964 -0.984338 1.074870 19 6 0 -5.286156 -0.988167 0.208269 20 6 0 -4.810079 -0.419944 -2.100254 21 6 0 -3.203608 2.529739 1.300544 22 6 0 2.417505 -1.300495 2.383252 23 6 0 -5.695425 -0.787293 -1.100570 24 6 0 3.954002 -0.573998 0.498481 25 6 0 -2.799166 3.644569 -0.421943 26 6 0 5.152196 -0.726540 1.207380 27 6 0 3.990397 -0.017024 -0.785742 28 6 0 6.357604 -0.323776 0.655618 29 6 0 5.190414 0.387241 -1.349064 30 6 0 6.379638 0.236243 -0.627199 31 6 0 7.625822 0.653133 -1.204262 32 1 0 -1.530268 -1.997727 1.061561 33 1 0 -0.312861 1.081531 1.107304 34 1 0 -1.734975 0.429347 1.952550 35 1 0 -0.160239 -2.178843 -1.666875 36 1 0 -1.815054 -2.714622 -1.308692 37 1 0 -0.436401 -3.527122 -0.546853 38 1 0 -1.012601 1.183202 -1.366182 39 1 0 -2.758076 0.032999 -2.532504 40 1 0 -5.983072 -1.274467 0.985454 41 1 0 -5.163993 -0.273621 -3.113404 42 1 0 -3.612929 2.120606 2.212777 43 1 0 3.102412 -1.307323 3.218120 44 1 0 -2.866830 4.390551 -1.200541 45 1 0 5.152728 -1.174191 2.194919 46 1 0 3.064095 0.097058 -1.336049 47 1 0 7.280628 -0.446671 1.210505 48 1 0 5.210058 0.820149 -2.342746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447606 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599956 4.266383 6.292640 0.000000 5 N 5.073703 3.506378 6.083463 2.957324 0.000000 6 N 2.560116 5.326232 8.705706 3.094924 4.810754 7 N 5.960675 4.643098 6.400544 2.824647 1.353460 8 N 7.159170 4.713566 5.975958 4.773247 2.188183 9 N 9.348065 12.813730 15.748124 9.486537 11.058311 10 C 3.851079 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107463 6.372451 2.392301 3.829914 12 C 3.663046 2.940565 6.368701 2.407079 1.449611 13 C 5.014759 2.369928 4.133583 2.419605 2.855135 14 C 3.920887 4.115634 6.398760 2.823811 5.019490 15 C 1.745062 4.151746 7.838948 3.014577 4.311797 16 C 5.234199 1.352264 3.588337 3.734376 3.369427 17 C 6.251244 3.613616 3.610499 2.745963 3.613205 18 C 2.534357 6.247096 9.962882 4.363016 5.655965 19 C 6.542506 2.333222 2.343790 4.864661 4.395083 20 C 7.399938 4.108187 2.353817 4.133899 4.586471 21 C 5.942785 3.576606 5.813234 4.189466 1.340495 22 C 1.715573 6.006524 10.146879 5.111280 5.867797 23 C 7.497611 3.587480 1.341089 4.989521 4.889867 24 C 3.981632 7.621987 11.115706 5.148885 6.606571 25 C 7.097822 5.188446 6.301250 4.033037 2.089245 26 C 4.705682 8.724113 12.422732 6.530623 7.788844 27 C 4.968924 8.020770 11.039459 4.835792 6.609107 28 C 6.079665 9.992270 13.521483 7.446429 8.794571 29 C 6.287192 9.381895 12.256320 6.007722 7.764812 30 C 6.759470 10.288295 13.446803 7.222756 8.784599 31 C 8.190513 11.681156 14.707385 8.451165 10.022812 32 H 2.775305 2.360465 6.080008 3.304452 4.075757 33 H 3.334608 3.904132 7.419230 2.568589 2.075250 34 H 3.345905 2.317155 6.386582 3.352810 2.059629 35 H 4.387936 4.966728 6.945264 2.534296 5.202381 36 H 4.787616 3.925361 5.467881 3.116190 5.151501 37 H 3.827576 4.629687 7.092738 3.850181 5.928581 38 H 5.212944 4.584245 6.350788 0.972465 2.488916 39 H 6.458361 4.491678 4.493329 2.328565 3.847888 40 H 6.948927 2.570448 2.608363 5.836198 5.085222 41 H 8.352752 5.191101 2.597613 4.752798 5.392155 42 H 5.822801 3.152416 5.825084 4.845596 2.128041 43 H 2.452463 6.815581 11.105595 6.150845 6.683281 44 H 8.043902 6.190511 6.756439 4.633805 3.130097 45 H 4.439357 8.714708 12.667051 7.041145 8.081365 46 H 4.898133 7.387230 10.111248 3.882068 5.891282 47 H 6.780326 10.858671 14.518048 8.493228 9.731065 48 H 7.108235 9.845364 12.366727 6.148176 8.025915 6 7 8 9 10 6 N 0.000000 7 N 5.130202 0.000000 8 N 6.979867 2.254800 0.000000 9 N 7.612526 10.697633 12.767567 0.000000 10 C 3.203327 2.980938 4.424064 10.334123 0.000000 11 C 2.491409 4.471366 5.864629 10.046104 1.558379 12 C 3.550901 2.430184 3.603346 10.352918 1.548996 13 C 4.652132 3.361869 4.203269 11.780116 1.536037 14 C 3.034506 5.407022 6.926095 10.127840 2.553808 15 C 1.297412 4.929550 6.487561 8.869533 2.546973 16 C 5.509441 4.205286 4.389358 12.885677 2.574316 17 C 5.475697 3.644495 4.510107 12.167476 2.548399 18 C 1.379280 6.026974 7.802360 6.864838 4.411135 19 C 6.842317 5.099513 4.859806 14.184076 3.864225 20 C 6.815212 4.634874 4.968077 13.523720 3.842647 21 C 6.048920 2.199934 1.323592 12.300453 3.533912 22 C 2.314152 6.502273 7.984868 7.766182 4.791638 23 C 7.380612 5.253437 5.111348 14.449553 4.328439 24 C 2.458194 6.738528 8.669365 5.389345 5.515870 25 C 6.440598 1.321886 1.355359 11.802418 4.085027 26 C 3.736012 7.974103 9.820881 4.831785 6.818722 27 C 2.841277 6.461574 8.565951 4.832362 5.546692 28 C 4.873811 8.820750 10.747263 3.509321 7.911943 29 C 4.223877 7.475273 9.609373 3.509806 6.840850 30 C 5.069603 8.599279 10.651714 2.595181 7.922397 31 C 6.470750 9.730227 11.798303 1.159990 9.243872 32 H 3.327940 4.961094 5.978712 10.940099 2.140779 33 H 2.963440 2.720343 4.198943 9.367634 2.164664 34 H 3.990544 3.305011 3.917096 10.997085 2.197729 35 H 2.808306 5.334500 7.110448 9.347000 2.829892 36 H 4.068555 5.512306 6.830492 11.091497 2.771283 37 H 3.275037 6.411621 7.883649 10.194415 3.500352 38 H 3.769281 1.992706 4.082582 9.652331 1.934924 39 H 5.246851 3.540246 4.826722 11.463727 2.713361 40 H 7.577847 5.922283 5.387355 15.027104 4.725781 41 H 7.554694 5.218435 5.569650 13.929743 4.711382 42 H 6.374810 3.227741 2.152807 12.896477 3.924947 43 H 3.356706 7.350388 8.732248 7.730813 5.807798 44 H 7.161866 2.101101 2.150378 12.001126 4.923962 45 H 4.091004 8.430756 10.130961 5.633760 7.125985 46 H 2.472329 5.646502 7.817354 5.650042 4.743991 47 H 5.836488 9.801792 11.668856 3.492021 8.899851 48 H 4.856295 7.559756 9.748114 3.492520 7.153821 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900492 3.870882 2.495283 0.000000 16 C 3.167045 3.088358 1.393887 3.838204 4.492069 17 C 3.566959 3.638552 1.394847 3.628178 4.912571 18 C 3.672774 4.411375 5.890097 4.293255 2.217667 19 C 4.447829 4.387818 2.448940 4.861241 5.831794 20 C 4.744536 4.798094 2.438510 4.689346 6.168514 21 C 4.829741 2.528403 3.456375 6.032849 5.413941 22 C 3.915464 4.550943 6.181931 4.770540 2.436321 23 C 5.075481 5.073378 2.792502 5.193762 6.529324 24 C 4.940981 5.523142 7.020984 5.352679 3.585935 25 C 5.612395 3.475132 4.082723 6.531259 6.171736 26 C 6.160038 6.702667 8.326467 6.588464 4.722508 27 C 5.225782 5.709761 7.008743 5.442063 4.126388 28 C 7.353890 7.816254 9.424184 7.674005 5.972475 29 C 6.587163 6.980099 8.277207 6.709936 5.511084 30 C 7.538243 7.937842 9.403598 7.727620 6.302779 31 C 8.918949 9.261456 10.705323 9.041620 7.719889 32 H 1.093373 2.820523 2.635030 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184081 2.624485 34 H 2.746387 1.088997 2.863279 4.224671 3.072191 35 H 2.167524 4.191357 3.541630 1.090540 2.755536 36 H 2.171110 4.245545 2.704471 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424208 2.713719 3.780617 3.754821 39 H 3.754476 3.880302 2.130390 3.633515 4.938753 40 H 5.160771 5.067976 3.424295 5.641877 6.474510 41 H 5.625570 5.706119 3.422494 5.392034 7.024177 42 H 4.987898 2.864176 3.752745 6.272066 5.568972 43 H 4.950324 5.421567 7.181494 5.813795 3.495962 44 H 6.467541 4.458241 4.880706 7.254566 7.021164 45 H 6.338577 6.920441 8.607295 6.861675 4.845986 46 H 4.582742 5.062548 6.147617 4.727548 3.726326 47 H 8.289238 8.742014 10.415483 8.629893 6.866072 48 H 7.054314 7.379591 8.512985 7.064478 6.144268 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630501 6.796654 0.000000 19 C 1.383864 2.783039 7.992243 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512029 4.146741 6.838816 4.231517 4.779834 22 C 6.655489 7.280578 1.367523 8.010898 8.550741 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900463 7.769711 1.475712 9.253987 9.142553 25 C 4.684220 4.172525 7.311526 5.295709 4.835366 26 C 9.124043 9.134247 2.510025 10.489322 10.501494 27 C 8.073586 7.529094 2.484007 9.380065 8.907226 28 C 10.313302 10.122982 3.780484 11.671277 11.503097 29 C 9.392355 8.694616 3.763632 10.680616 10.061098 30 C 10.434858 9.928077 4.269693 11.759590 11.305320 31 C 11.782583 11.147449 5.704861 13.092299 12.514230 32 H 2.751665 3.850949 4.310081 3.981710 4.821165 33 H 4.138222 4.472345 3.619476 5.461280 5.724319 34 H 2.923704 4.160187 4.698460 4.202708 5.157789 35 H 4.564603 3.834064 4.109978 5.586493 4.990246 36 H 3.376035 3.006301 5.356500 4.162976 3.855164 37 H 4.557566 4.631628 4.321692 5.525995 5.585398 38 H 3.997472 2.872515 4.912978 5.045495 4.186859 39 H 3.350781 1.082977 6.587294 3.865980 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413244 4.633335 7.090285 4.059830 5.146825 43 H 7.572766 8.317648 2.212348 8.917911 9.574971 44 H 5.568694 4.711564 8.037495 6.063704 5.265603 45 H 9.261989 9.535340 2.740331 10.627873 10.875428 46 H 7.296600 6.558268 2.673216 8.560918 7.928046 47 H 11.252682 11.158000 4.654811 12.618311 12.535831 48 H 9.717671 8.765322 4.630806 10.952087 10.099494 21 22 23 24 25 21 C 0.000000 22 C 6.887659 0.000000 23 C 4.793454 8.844208 0.000000 24 C 7.842695 2.537908 9.783348 0.000000 25 C 2.091263 7.715985 5.337626 8.015532 0.000000 26 C 8.968360 3.031606 11.090591 1.400527 9.218755 27 C 7.911529 3.763483 9.721501 1.400276 7.722550 28 C 9.998762 4.411698 12.189116 2.421695 10.037696 29 C 9.059267 4.946479 10.951838 2.422008 8.677737 30 C 10.040663 5.207963 12.127607 2.794165 9.793327 31 C 11.272633 6.619176 13.399298 4.229356 10.873872 32 H 4.832714 4.221127 4.846492 5.693969 5.970460 33 H 3.238991 3.841482 6.110581 4.617094 3.884517 34 H 2.644549 4.518954 5.146544 5.956968 4.136226 35 H 6.343376 4.880552 5.735450 4.918463 6.513518 36 H 6.019926 5.791784 4.337647 6.413279 6.495699 37 H 6.910562 4.657055 5.955719 5.393450 7.551914 38 H 3.704740 5.656202 5.087459 5.588547 3.184608 39 H 4.596136 7.261508 3.369174 7.389676 4.183251 40 H 4.721937 8.516115 2.161383 9.973627 6.026187 41 H 5.584342 9.420552 2.144243 9.811919 5.309292 42 H 1.080325 6.935353 4.875545 8.213290 3.150623 43 H 7.626666 1.079884 9.814451 2.942687 8.520559 44 H 3.135518 8.553115 5.900934 8.605648 1.080409 45 H 9.184081 2.744607 11.344265 2.162193 9.659246 46 H 7.221749 4.025473 8.807196 2.146568 6.913628 47 H 10.898914 5.074871 13.184652 3.404355 11.000245 48 H 9.326630 5.884772 11.093080 3.404982 8.707152 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803860 6.149265 8.073750 7.527732 8.391017 33 H 5.757255 4.827885 6.831839 6.066450 6.965096 34 H 7.023138 6.362183 8.230374 7.672251 8.517003 35 H 6.212286 4.762105 7.163626 5.942666 7.048657 36 H 7.669789 6.422910 8.738822 7.661577 8.736419 37 H 6.492535 5.654591 7.606962 6.901219 7.786383 38 H 6.948025 5.177590 7.789646 6.253898 7.489194 39 H 8.782713 6.971053 9.663697 8.043911 9.336451 40 H 11.150950 10.207271 12.381636 11.535078 12.558643 41 H 11.193662 9.449164 12.122509 10.524417 11.819331 42 H 9.270624 8.448144 10.383221 9.653502 10.557826 43 H 2.929505 4.299337 4.257941 5.300045 5.282924 44 H 9.812618 8.162128 10.524276 8.998207 10.153037 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279466 3.311496 0.000000 34 H 9.881299 2.593541 1.778255 0.000000 35 H 8.298003 3.058455 4.283620 4.731035 0.000000 36 H 10.024112 2.492617 4.743880 4.530635 1.775885 37 H 9.105282 2.474387 4.898079 4.856640 1.774421 38 H 8.656185 4.034877 2.572568 3.479095 3.481420 39 H 10.486856 4.306816 4.508514 4.617308 3.519988 40 H 13.918064 4.511802 6.141406 4.678097 6.462053 41 H 12.964685 5.797139 6.571475 6.157614 5.546158 42 H 11.838039 4.756411 3.632106 2.540627 6.742257 43 H 6.622846 5.156465 4.671858 5.293204 5.938655 44 H 11.138404 6.907504 4.774780 5.187891 7.120396 45 H 4.583638 6.828261 6.011975 7.076053 6.644577 46 H 4.597385 5.589708 4.282872 5.827209 3.960492 47 H 2.675785 8.947617 7.746427 9.088407 8.163715 48 H 2.675810 8.059884 6.517193 8.175315 6.187960 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979984 4.815647 0.000000 39 H 3.152210 4.691209 2.393733 0.000000 40 H 4.970868 6.179643 6.022949 4.948343 0.000000 41 H 4.520051 6.286698 4.733833 2.493972 4.298048 42 H 6.246001 7.042920 4.522099 5.254195 4.318614 43 H 6.830373 5.623676 6.644688 8.319343 9.355849 44 H 7.183413 8.308059 3.708462 4.557874 6.825099 45 H 7.949730 6.655221 7.500001 9.294442 11.201737 46 H 5.631375 5.100096 4.219012 5.944180 9.440428 47 H 9.706770 8.492940 8.835918 10.724541 13.291412 48 H 7.931965 7.348911 6.309276 8.009168 11.863832 41 42 43 44 45 41 H 0.000000 42 H 6.042047 0.000000 43 H 10.463756 7.606393 0.000000 44 H 5.539902 4.166540 9.360673 0.000000 45 H 11.637184 9.364440 2.295312 10.334835 0.000000 46 H 8.426020 7.827615 4.765943 7.323135 4.294904 47 H 13.175535 11.236772 4.714736 11.497076 2.454856 48 H 10.459980 10.014444 6.315976 8.904410 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833759 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9415751934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8994579080 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2760 1523. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3340 2932. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000573 -0.000003495 -0.000002287 2 9 0.000000394 -0.000002229 -0.000000386 3 9 -0.000000308 0.000002009 0.000000480 4 8 -0.000000247 0.000001624 0.000000607 5 7 0.000000326 -0.000000955 0.000003300 6 7 0.000000070 -0.000000369 -0.000001646 7 7 -0.000000109 0.000000589 0.000003934 8 7 0.000000393 -0.000000705 0.000005696 9 7 -0.000000368 0.000001952 -0.000000521 10 6 0.000000022 0.000000211 0.000000145 11 6 0.000000040 -0.000000417 -0.000001759 12 6 0.000000276 -0.000001396 0.000001527 13 6 -0.000000062 0.000000681 0.000000218 14 6 -0.000000264 0.000001164 -0.000003057 15 6 0.000000149 -0.000001214 -0.000001825 16 6 0.000000008 -0.000000590 0.000000042 17 6 -0.000000434 0.000002346 0.000000508 18 6 0.000000200 -0.000001539 -0.000001797 19 6 0.000000015 -0.000000121 0.000000017 20 6 -0.000000494 0.000002829 0.000000693 21 6 0.000000234 -0.000001506 0.000004221 22 6 0.000000518 -0.000003218 -0.000002139 23 6 -0.000000277 0.000001582 0.000000351 24 6 0.000000126 -0.000000805 -0.000001537 25 6 -0.000000060 0.000000537 0.000005542 26 6 0.000000235 -0.000001824 -0.000002031 27 6 -0.000000188 0.000000910 -0.000000775 28 6 0.000000171 -0.000001143 -0.000001717 29 6 -0.000000366 0.000001684 -0.000000571 30 6 -0.000000159 0.000000617 -0.000001002 31 6 -0.000000143 0.000001351 -0.000000829 32 1 0.000000184 -0.000001382 -0.000002155 33 1 0.000000309 -0.000001472 0.000001605 34 1 0.000000464 -0.000002545 0.000001081 35 1 -0.000000430 0.000002160 -0.000002708 36 1 -0.000000367 0.000001742 -0.000003034 37 1 -0.000000220 0.000000697 -0.000004408 38 1 -0.000000293 0.000001788 0.000001913 39 1 -0.000000558 0.000003335 0.000000793 40 1 0.000000195 -0.000001135 -0.000000188 41 1 -0.000000703 0.000004177 0.000000935 42 1 0.000000617 -0.000002833 0.000003756 43 1 0.000000698 -0.000004352 -0.000002314 44 1 -0.000000147 0.000001596 0.000006536 45 1 0.000000491 -0.000003117 -0.000002649 46 1 -0.000000297 0.000001687 -0.000000434 47 1 0.000000290 -0.000001871 -0.000002157 48 1 -0.000000505 0.000002967 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006536 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000472 RMS 0.000000105 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= 2.27D-11 DEPred=-3.10D-11 R=-7.34D-01 Trust test=-7.34D-01 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00131 0.00310 0.00385 0.00502 0.00670 Eigenvalues --- 0.00834 0.00952 0.01144 0.01406 0.01500 Eigenvalues --- 0.01724 0.01868 0.01939 0.02085 0.02101 Eigenvalues --- 0.02148 0.02157 0.02163 0.02192 0.02204 Eigenvalues --- 0.02212 0.02215 0.02217 0.02241 0.02252 Eigenvalues --- 0.02265 0.02278 0.02288 0.02317 0.02467 Eigenvalues --- 0.02510 0.02581 0.02706 0.03261 0.03899 Eigenvalues --- 0.04936 0.05130 0.05346 0.05552 0.05611 Eigenvalues --- 0.05692 0.06055 0.06482 0.06575 0.06968 Eigenvalues --- 0.07601 0.08263 0.08428 0.09330 0.12431 Eigenvalues --- 0.14801 0.15054 0.15628 0.15936 0.15989 Eigenvalues --- 0.16001 0.16001 0.16004 0.16006 0.16007 Eigenvalues --- 0.16030 0.16069 0.16148 0.16347 0.17144 Eigenvalues --- 0.17453 0.19545 0.20111 0.21965 0.22270 Eigenvalues --- 0.22796 0.23033 0.23472 0.23923 0.23980 Eigenvalues --- 0.24137 0.24745 0.24818 0.24952 0.25140 Eigenvalues --- 0.25447 0.25596 0.25883 0.26491 0.27350 Eigenvalues --- 0.28175 0.28870 0.29451 0.30394 0.31836 Eigenvalues --- 0.32590 0.32608 0.33446 0.34459 0.34515 Eigenvalues --- 0.34537 0.34608 0.34675 0.34856 0.35123 Eigenvalues --- 0.35390 0.35490 0.35523 0.35569 0.35659 Eigenvalues --- 0.35732 0.35778 0.35998 0.36064 0.36244 Eigenvalues --- 0.36328 0.40337 0.41253 0.42019 0.42662 Eigenvalues --- 0.43089 0.43523 0.44660 0.45869 0.46017 Eigenvalues --- 0.46503 0.46840 0.47426 0.47657 0.47804 Eigenvalues --- 0.47945 0.49123 0.49705 0.50266 0.51897 Eigenvalues --- 0.52653 0.53703 0.54767 0.56401 0.60920 Eigenvalues --- 0.64712 0.65441 1.28569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-3.35005384D-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: 0.32236 0.67764 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001984 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 3.29769 0.00000 -0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 -0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 0.00000 0.00000 2.53429 R5 2.65830 -0.00000 -0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 -0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 -0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 -0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 0.00000 -0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 0.00000 0.00000 -0.00000 -0.00000 2.63406 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 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 2.61512 0.00000 -0.00000 0.00000 0.00000 2.61512 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 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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=-1.489242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763105 -1.701480 2.596180 2 9 0 -3.549699 -0.999445 1.766633 3 9 0 -6.991883 -0.956799 -1.398865 4 8 0 -0.814833 0.236373 -1.265739 5 7 0 -2.119040 2.019104 0.700648 6 7 0 1.555730 -1.052747 0.249888 7 7 0 -1.848826 2.725745 -0.421625 8 7 0 -3.658626 3.572125 0.623549 9 7 0 8.633012 0.990553 -1.670415 10 6 0 -1.514120 -0.222412 -0.134652 11 6 0 -0.878738 -1.580928 0.288750 12 6 0 -1.367041 0.817484 1.003932 13 6 0 -2.998756 -0.433017 -0.467686 14 6 0 -0.818923 -2.561878 -0.886670 15 6 0 0.489458 -1.408503 0.897791 16 6 0 -3.943050 -0.805889 0.487403 17 6 0 -3.470906 -0.247658 -1.767037 18 6 0 2.658967 -0.984333 1.074874 19 6 0 -5.286155 -0.988176 0.208263 20 6 0 -4.810073 -0.419946 -2.100257 21 6 0 -3.203628 2.529734 1.300524 22 6 0 2.417511 -1.300490 2.383256 23 6 0 -5.695420 -0.787301 -1.100576 24 6 0 3.954004 -0.573996 0.498481 25 6 0 -2.799164 3.644570 -0.421954 26 6 0 5.152203 -0.726570 1.207365 27 6 0 3.990393 -0.016993 -0.785729 28 6 0 6.357611 -0.323809 0.655599 29 6 0 5.190409 0.387269 -1.349055 30 6 0 6.379639 0.236239 -0.627205 31 6 0 7.625823 0.653125 -1.204271 32 1 0 -1.530266 -1.997719 1.061575 33 1 0 -0.312869 1.081538 1.107316 34 1 0 -1.734986 0.429355 1.952554 35 1 0 -0.160242 -2.178844 -1.666863 36 1 0 -1.815055 -2.714624 -1.308673 37 1 0 -0.436398 -3.527118 -0.546835 38 1 0 -1.012593 1.183206 -1.366172 39 1 0 -2.758071 0.033005 -2.532500 40 1 0 -5.983072 -1.274480 0.985446 41 1 0 -5.163985 -0.273622 -3.113407 42 1 0 -3.612962 2.120597 2.212750 43 1 0 3.102421 -1.307319 3.218122 44 1 0 -2.866820 4.390554 -1.200552 45 1 0 5.152739 -1.174245 2.194893 46 1 0 3.064087 0.097112 -1.336025 47 1 0 7.280639 -0.446730 1.210474 48 1 0 5.210049 0.820200 -2.342727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755270 4.676626 0.000000 4 O 4.599954 4.266383 6.292640 0.000000 5 N 5.073711 3.506387 6.083465 2.957323 0.000000 6 N 2.560116 5.326234 8.705704 3.094919 4.810757 7 N 5.960675 4.643111 6.400559 2.824649 1.353460 8 N 7.159182 4.713572 5.975944 4.773238 2.188183 9 N 9.348064 12.813736 15.748119 9.486534 11.058321 10 C 3.851082 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107458 6.372450 2.392301 3.829913 12 C 3.663053 2.940568 6.368701 2.407079 1.449611 13 C 5.014764 2.369928 4.133583 2.419605 2.855135 14 C 3.920885 4.115623 6.398754 2.823814 5.019490 15 C 1.745063 4.151747 7.838949 3.014574 4.311799 16 C 5.234206 1.352264 3.588337 3.734376 3.369432 17 C 6.251249 3.613616 3.610499 2.745963 3.613201 18 C 2.534357 6.247102 9.962883 4.363013 5.655972 19 C 6.542514 2.333222 2.343790 4.864661 4.395088 20 C 7.399943 4.108187 2.353817 4.133899 4.586468 21 C 5.942800 3.576608 5.813217 4.189458 1.340495 22 C 1.715573 6.006534 10.146884 5.111278 5.867807 23 C 7.497618 3.587480 1.341089 4.989521 4.889868 24 C 3.981632 7.621993 11.115705 5.148882 6.606580 25 C 7.097827 5.188458 6.301257 4.033032 2.089245 26 C 4.705682 8.724124 12.422732 6.530622 7.788868 27 C 4.968923 8.020770 11.039455 4.835784 6.609098 28 C 6.079666 9.992281 13.521482 7.446429 8.794594 29 C 6.287191 9.381896 12.256314 6.007716 7.764806 30 C 6.759469 10.288301 13.446799 7.222753 8.784608 31 C 8.190513 11.681162 14.707380 8.451162 10.022822 32 H 2.775305 2.360459 6.080011 3.304453 4.075756 33 H 3.334610 3.904133 7.419231 2.568591 2.075250 34 H 3.345918 2.317157 6.386579 3.352811 2.059629 35 H 4.387935 4.966719 6.945253 2.534297 5.202380 36 H 4.787613 3.925346 5.467873 3.116195 5.151501 37 H 3.827571 4.629677 7.092734 3.850182 5.928581 38 H 5.212941 4.584249 6.350795 0.972465 2.488914 39 H 6.458364 4.491678 4.493329 2.328564 3.847881 40 H 6.948935 2.570448 2.608363 5.836198 5.085229 41 H 8.352756 5.191101 2.597613 4.752798 5.392151 42 H 5.822822 3.152410 5.825052 4.845587 2.128041 43 H 2.452463 6.815593 11.105602 6.150844 6.683294 44 H 8.043905 6.190525 6.756453 4.633801 3.130098 45 H 4.439358 8.714723 12.667053 7.041146 8.081399 46 H 4.898131 7.387225 10.111241 3.882055 5.891255 47 H 6.780327 10.858685 14.518047 8.493229 9.731096 48 H 7.108234 9.845361 12.366719 6.148168 8.025898 6 7 8 9 10 6 N 0.000000 7 N 5.130198 0.000000 8 N 6.979869 2.254800 0.000000 9 N 7.612526 10.697630 12.767582 0.000000 10 C 3.203327 2.980942 4.424058 10.334125 0.000000 11 C 2.491409 4.471368 5.864625 10.046104 1.558379 12 C 3.550906 2.430183 3.603345 10.352929 1.548996 13 C 4.652130 3.361880 4.203258 11.780116 1.536037 14 C 3.034505 5.407026 6.926086 10.127838 2.553807 15 C 1.297412 4.929547 6.487562 8.869533 2.546973 16 C 5.509441 4.205300 4.389355 12.885679 2.574316 17 C 5.475694 3.644503 4.510087 12.167471 2.548399 18 C 1.379280 6.026972 7.802370 6.864838 4.411136 19 C 6.842317 5.099530 4.859800 14.184076 3.864225 20 C 6.815209 4.634885 4.968056 13.523713 3.842647 21 C 6.048925 2.199934 1.323593 12.300472 3.533904 22 C 2.314152 6.502273 7.984885 7.766181 4.791641 23 C 7.380610 5.253452 5.111334 14.449549 4.328439 24 C 2.458194 6.738526 8.669377 5.389345 5.515872 25 C 6.440595 1.321886 1.355359 11.802420 4.085026 26 C 3.736010 7.974114 9.820913 4.831785 6.818727 27 C 2.841280 6.461553 8.565940 4.832362 5.546689 28 C 4.873809 8.820760 10.747294 3.509321 7.911948 29 C 4.223879 7.475255 9.609365 3.509806 6.840847 30 C 5.069603 8.599276 10.651727 2.595181 7.922399 31 C 6.470750 9.730224 11.798316 1.159990 9.243874 32 H 3.327940 4.961097 5.978708 10.940099 2.140779 33 H 2.963447 2.720339 4.198946 9.367649 2.164664 34 H 3.990553 3.305011 3.917097 10.997101 2.197729 35 H 2.808307 5.334503 7.110437 9.346999 2.829890 36 H 4.068555 5.512315 6.830480 11.091496 2.771283 37 H 3.275035 6.411625 7.883641 10.194409 3.500352 38 H 3.769273 1.992707 4.082574 9.652325 1.934925 39 H 5.246848 3.540249 4.826697 11.463719 2.713361 40 H 7.577846 5.922300 5.387355 15.027105 4.725781 41 H 7.554691 5.218445 5.569624 13.929734 4.711382 42 H 6.374819 3.227741 2.152807 12.896505 3.924937 43 H 3.356706 7.350389 8.732270 7.730811 5.807802 44 H 7.161860 2.101101 2.150378 12.001121 4.923962 45 H 4.091000 8.430777 10.131007 5.633760 7.125992 46 H 2.472334 5.646463 7.817321 5.650043 4.743982 47 H 5.836486 9.801810 11.668899 3.492021 8.899858 48 H 4.856298 7.559726 9.748091 3.492520 7.153816 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528221 0.000000 14 C 1.532140 3.910869 3.075593 0.000000 15 C 1.507521 2.900495 3.870883 2.495283 0.000000 16 C 3.167043 3.088360 1.393887 3.838196 4.492070 17 C 3.566961 3.638550 1.394847 3.628178 4.912571 18 C 3.672774 4.411385 5.890098 4.293253 2.217667 19 C 4.447827 4.387819 2.448940 4.861232 5.831795 20 C 4.744537 4.798093 2.438510 4.689344 6.168514 21 C 4.829736 2.528403 3.456361 6.032840 5.413944 22 C 3.915464 4.550954 6.181935 4.770537 2.436321 23 C 5.075481 5.073377 2.792502 5.193756 6.529325 24 C 4.940980 5.523153 7.020984 5.352677 3.585935 25 C 5.612394 3.475132 4.082725 6.531257 6.171735 26 C 6.160035 6.702689 8.326470 6.588451 4.722506 27 C 5.225785 5.709758 7.008740 5.442073 4.126389 28 C 7.353888 7.816274 9.424187 7.673995 5.972474 29 C 6.587165 6.980099 8.277204 6.709944 5.511085 30 C 7.538243 7.937853 9.403597 7.727618 6.302779 31 C 8.918949 9.261467 10.705323 9.041618 7.719889 32 H 1.093373 2.820521 2.635032 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184083 2.624487 34 H 2.746387 1.088996 2.863278 4.224671 3.072198 35 H 2.167524 4.191359 3.541624 1.090540 2.755536 36 H 2.171110 4.245545 2.704467 1.092564 3.447494 37 H 2.163683 4.706011 4.018135 1.092475 2.726295 38 H 3.224456 2.424207 2.713723 3.780620 3.754816 39 H 3.754480 3.880299 2.130390 3.633520 4.938753 40 H 5.160768 5.067978 3.424295 5.641866 6.474511 41 H 5.625572 5.706117 3.422494 5.392034 7.024177 42 H 4.987890 2.864177 3.752723 6.272052 5.568978 43 H 4.950324 5.421579 7.181500 5.813792 3.495962 44 H 6.467541 4.458241 4.880710 7.254565 7.021161 45 H 6.338571 6.920470 8.607300 6.861655 4.845982 46 H 4.582747 5.062532 6.147610 4.727570 3.726328 47 H 8.289235 8.742040 10.415487 8.629877 6.866070 48 H 7.054318 7.379583 8.512979 7.064493 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370030 0.000000 18 C 6.630505 6.796653 0.000000 19 C 1.383864 2.783039 7.992245 0.000000 20 C 2.756205 1.390714 8.135511 2.424625 0.000000 21 C 3.512021 4.146719 6.838831 4.231506 4.779811 22 C 6.655496 7.280580 1.367523 8.010905 8.550744 23 C 2.364915 2.384082 8.635229 1.385969 1.384973 24 C 7.900466 7.769708 1.475712 9.253989 9.142550 25 C 4.684228 4.172520 7.311528 5.295719 4.835364 26 C 9.124049 9.134246 2.510025 10.489327 10.501492 27 C 8.073583 7.529088 2.484006 9.380062 8.907220 28 C 10.313308 10.122980 3.780484 11.671281 11.503094 29 C 9.392353 8.694609 3.763632 10.680613 10.061091 30 C 10.434860 9.928073 4.269693 11.759590 11.305314 31 C 11.782585 11.147444 5.704861 13.092299 12.514223 32 H 2.751665 3.850954 4.310081 3.981711 4.821171 33 H 4.138223 4.472345 3.619487 5.461281 5.724319 34 H 2.923703 4.160184 4.698474 4.202707 5.157785 35 H 4.564593 3.834060 4.109977 5.586482 4.990239 36 H 3.376023 3.006304 5.356498 4.162963 3.855164 37 H 4.557559 4.631630 4.321687 5.525988 5.585398 38 H 3.997477 2.872520 4.912971 5.045501 4.186864 39 H 3.350781 1.082977 6.587292 3.865981 2.145394 40 H 2.151584 3.865424 8.647370 1.082440 3.409944 41 H 3.839247 2.163307 8.901987 3.399854 1.083114 42 H 3.413224 4.633305 7.090307 4.059805 5.146791 43 H 7.572775 8.317652 2.212348 8.917921 9.574975 44 H 5.568706 4.711564 8.037493 6.063719 5.265607 45 H 9.261997 9.535340 2.740330 10.627880 10.875427 46 H 7.296593 6.558260 2.673216 8.560912 7.928038 47 H 11.252690 11.157999 4.654811 12.618317 12.535828 48 H 9.717666 8.765314 4.630805 10.952081 10.099486 21 22 23 24 25 21 C 0.000000 22 C 6.887680 0.000000 23 C 4.793437 8.844213 0.000000 24 C 7.842711 2.537908 9.783347 0.000000 25 C 2.091263 7.715991 5.337631 8.015534 0.000000 26 C 8.968395 3.031608 11.090592 1.400527 9.218774 27 C 7.911525 3.763481 9.721496 1.400276 7.722530 28 C 9.998797 4.411700 12.189116 2.421695 10.037714 29 C 9.059266 4.946477 10.951833 2.422007 8.677719 30 C 10.040681 5.207962 12.127604 2.794165 9.793329 31 C 11.272652 6.619175 13.399295 4.229356 10.873873 32 H 4.832709 4.221127 4.846496 5.693969 5.970460 33 H 3.238996 3.841491 6.110582 4.617107 3.884516 34 H 2.644550 4.518971 5.146542 5.956983 4.136227 35 H 6.343366 4.880550 5.735440 4.918462 6.513513 36 H 6.019913 5.791781 4.337640 6.413278 6.495698 37 H 6.910554 4.657048 5.955715 5.393444 7.551912 38 H 3.704733 5.656198 5.087466 5.588540 3.184603 39 H 4.596112 7.261508 3.369174 7.389671 4.183239 40 H 4.721930 8.516123 2.161383 9.973630 6.026201 41 H 5.584317 9.420554 2.144243 9.811915 5.309286 42 H 1.080325 6.935382 4.875514 8.213314 3.150623 43 H 7.626691 1.079884 9.814458 2.942686 8.520568 44 H 3.135518 8.553117 5.900946 8.605644 1.080409 45 H 9.184129 2.744611 11.344268 2.162193 9.659277 46 H 7.221724 4.025469 8.807190 2.146568 6.913588 47 H 10.898959 5.074874 13.184653 3.404355 11.000273 48 H 9.326616 5.884769 11.093073 3.404981 8.707120 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803857 6.149268 8.073748 7.527735 8.391016 33 H 5.757280 4.827883 6.831863 6.066452 6.965110 34 H 7.023165 6.362185 8.230400 7.672255 8.517018 35 H 6.212274 4.762118 7.163615 5.942676 7.048656 36 H 7.669778 6.422921 8.738812 7.661586 8.736418 37 H 6.492515 5.654602 7.606944 6.901228 7.786378 38 H 6.948025 5.177573 7.789645 6.253883 7.489187 39 H 8.782709 6.971045 9.663692 8.043903 9.336444 40 H 11.150956 10.207269 12.381641 11.535077 12.558645 41 H 11.193657 9.449157 12.122504 10.524409 11.819324 42 H 9.270668 8.448147 10.383265 9.653509 10.557852 43 H 2.929509 4.299333 4.257943 5.300041 5.282923 44 H 9.812632 8.162103 10.524288 8.998182 10.153032 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279481 3.311491 0.000000 34 H 9.881314 2.593539 1.778255 0.000000 35 H 8.298002 3.058455 4.283626 4.731036 0.000000 36 H 10.024111 2.492616 4.743882 4.530632 1.775885 37 H 9.105277 2.474387 4.898080 4.856640 1.774421 38 H 8.656179 4.034877 2.572566 3.479093 3.481421 39 H 10.486848 4.306822 4.508513 4.617305 3.519988 40 H 13.918066 4.511801 6.141407 4.678096 6.462041 41 H 12.964676 5.797145 6.571475 6.157611 5.546152 42 H 11.838066 4.756402 3.632113 2.540629 6.742245 43 H 6.622845 5.156465 4.671867 5.293223 5.938653 44 H 11.138399 6.907505 4.774778 5.187892 7.120393 45 H 4.583639 6.828256 6.012009 7.076088 6.644557 46 H 4.597385 5.589713 4.282854 5.827199 3.960520 47 H 2.675785 8.947614 7.746458 9.088439 8.163700 48 H 2.675810 8.059888 6.517186 8.175312 6.187978 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979991 4.815648 0.000000 39 H 3.152221 4.691216 2.393736 0.000000 40 H 4.970852 6.179633 6.022955 4.948343 0.000000 41 H 4.520054 6.286700 4.733838 2.493972 4.298048 42 H 6.245980 7.042909 4.522091 5.254167 4.318593 43 H 6.830370 5.623668 6.644683 8.319344 9.355859 44 H 7.183416 8.308058 3.708459 4.557866 6.825117 45 H 7.949710 6.655189 7.500006 9.294439 11.201746 46 H 5.631397 5.100124 4.218984 5.944171 9.440422 47 H 9.706755 8.492914 8.835921 10.724537 13.291420 48 H 7.931981 7.348930 6.309256 8.009158 11.863827 41 42 43 44 45 41 H 0.000000 42 H 6.042011 0.000000 43 H 10.463759 7.606429 0.000000 44 H 5.539902 4.166541 9.360677 0.000000 45 H 11.637180 9.364498 2.295324 10.334861 0.000000 46 H 8.426012 7.827597 4.765937 7.323090 4.294904 47 H 13.175529 11.236827 4.714740 11.497099 2.454856 48 H 10.459970 10.014436 6.315970 8.904370 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833758 0.0627195 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9414322623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8993149562 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.77D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2550 207. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1629 979. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000519 -0.000003489 -0.000002339 2 9 0.000000383 -0.000002236 -0.000000411 3 9 -0.000000265 0.000002004 0.000000492 4 8 -0.000000251 0.000001667 0.000000665 5 7 0.000000213 -0.000000802 0.000003016 6 7 0.000000128 -0.000000403 -0.000001623 7 7 -0.000000025 0.000000351 0.000003923 8 7 0.000000189 -0.000000664 0.000005827 9 7 -0.000000210 0.000001997 -0.000000593 10 6 -0.000000017 0.000000122 0.000000141 11 6 -0.000000005 -0.000000321 -0.000001766 12 6 0.000000212 -0.000001299 0.000001535 13 6 -0.000000097 0.000000734 0.000000104 14 6 -0.000000241 0.000001103 -0.000003114 15 6 0.000000169 -0.000001318 -0.000001753 16 6 -0.000000004 -0.000000621 0.000000096 17 6 -0.000000355 0.000002367 0.000000663 18 6 0.000000151 -0.000001550 -0.000001863 19 6 0.000000181 -0.000000141 0.000000169 20 6 -0.000000523 0.000002847 0.000000673 21 6 0.000000435 -0.000001535 0.000004249 22 6 0.000000538 -0.000003203 -0.000002112 23 6 -0.000000370 0.000001623 0.000000172 24 6 0.000000119 -0.000000790 -0.000001495 25 6 0.000000064 0.000000445 0.000005694 26 6 0.000000329 -0.000001744 -0.000001958 27 6 -0.000000149 0.000000897 -0.000000957 28 6 0.000000127 -0.000000956 -0.000001784 29 6 -0.000000154 0.000001499 -0.000000510 30 6 0.000000024 0.000000716 -0.000001172 31 6 -0.000000676 0.000001163 -0.000000582 32 1 0.000000197 -0.000001352 -0.000002179 33 1 0.000000273 -0.000001479 0.000001609 34 1 0.000000476 -0.000002565 0.000001098 35 1 -0.000000422 0.000002167 -0.000002703 36 1 -0.000000354 0.000001741 -0.000003021 37 1 -0.000000222 0.000000711 -0.000004410 38 1 -0.000000317 0.000001790 0.000001903 39 1 -0.000000584 0.000003335 0.000000755 40 1 0.000000166 -0.000001155 -0.000000199 41 1 -0.000000706 0.000004191 0.000000939 42 1 0.000000601 -0.000002772 0.000003738 43 1 0.000000714 -0.000004316 -0.000002299 44 1 -0.000000147 0.000001599 0.000006527 45 1 0.000000452 -0.000002987 -0.000002571 46 1 -0.000000288 0.000001556 -0.000000474 47 1 0.000000246 -0.000001753 -0.000002087 48 1 -0.000000522 0.000002829 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006527 RMS 0.000001798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000603 RMS 0.000000143 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= 3.64D-12 DEPred=-1.49D-11 R=-2.44D-01 Trust test=-2.44D-01 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00166 0.00312 0.00370 0.00563 0.00573 Eigenvalues --- 0.00874 0.00921 0.01218 0.01442 0.01524 Eigenvalues --- 0.01717 0.01861 0.01932 0.02088 0.02102 Eigenvalues --- 0.02150 0.02160 0.02172 0.02197 0.02204 Eigenvalues --- 0.02211 0.02216 0.02224 0.02243 0.02254 Eigenvalues --- 0.02261 0.02277 0.02288 0.02316 0.02477 Eigenvalues --- 0.02511 0.02679 0.02731 0.03091 0.03903 Eigenvalues --- 0.04924 0.05060 0.05293 0.05554 0.05613 Eigenvalues --- 0.05686 0.05991 0.06459 0.06535 0.07081 Eigenvalues --- 0.07635 0.08232 0.08480 0.09315 0.12423 Eigenvalues --- 0.14449 0.15212 0.15643 0.15938 0.15995 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16025 Eigenvalues --- 0.16043 0.16063 0.16168 0.16364 0.17138 Eigenvalues --- 0.17800 0.19540 0.19800 0.21906 0.22144 Eigenvalues --- 0.22622 0.22848 0.23340 0.23883 0.24005 Eigenvalues --- 0.24348 0.24712 0.24764 0.24915 0.25031 Eigenvalues --- 0.25287 0.25612 0.25846 0.26677 0.27209 Eigenvalues --- 0.28181 0.28992 0.29518 0.30593 0.31879 Eigenvalues --- 0.32221 0.32713 0.33292 0.34490 0.34520 Eigenvalues --- 0.34541 0.34624 0.34714 0.34878 0.35011 Eigenvalues --- 0.35417 0.35488 0.35521 0.35563 0.35641 Eigenvalues --- 0.35719 0.35785 0.36012 0.36084 0.36178 Eigenvalues --- 0.36404 0.40087 0.41332 0.42019 0.42697 Eigenvalues --- 0.42916 0.43531 0.44029 0.45625 0.46399 Eigenvalues --- 0.46561 0.46830 0.47443 0.47651 0.47866 Eigenvalues --- 0.47934 0.48857 0.49583 0.50148 0.51957 Eigenvalues --- 0.52656 0.53657 0.54863 0.56394 0.61125 Eigenvalues --- 0.64947 0.65869 1.28704 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.72507440D-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: 0.56195 0.43805 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004670 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 3.29769 -0.00000 -0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 -0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 -0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 -0.00000 0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 -0.00000 0.00000 -0.00000 2.60646 R12 2.49800 0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 -0.00000 0.00000 0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63406 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 -0.00000 -0.00000 -0.00000 2.61512 R30 2.62807 -0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 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0.00000 0.00000 -3.13717 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 3.13449 D84 -0.00675 0.00000 -0.00000 0.00000 0.00000 -0.00675 D85 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12333 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 -2.92632 -0.00000 -0.00001 -0.00001 -0.00002 -2.92634 D90 0.21690 -0.00000 -0.00001 -0.00001 -0.00002 0.21688 D91 0.22995 -0.00000 -0.00001 -0.00001 -0.00002 0.22994 D92 -2.91001 -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 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D96 3.14072 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 0.00000 0.00000 3.13966 D98 -0.00228 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-7.167800D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763089 -1.701531 2.596153 2 9 0 -3.549686 -0.999380 1.766649 3 9 0 -6.991903 -0.956771 -1.398814 4 8 0 -0.814841 0.236344 -1.265780 5 7 0 -2.119003 2.019096 0.700627 6 7 0 1.555724 -1.052769 0.249872 7 7 0 -1.848841 2.725714 -0.421673 8 7 0 -3.658559 3.572151 0.623597 9 7 0 8.632999 0.990632 -1.670352 10 6 0 -1.514116 -0.222427 -0.134679 11 6 0 -0.878745 -1.580949 0.288719 12 6 0 -1.367004 0.817473 1.003896 13 6 0 -2.998759 -0.433018 -0.467691 14 6 0 -0.818933 -2.561897 -0.886703 15 6 0 0.489449 -1.408536 0.897766 16 6 0 -3.943049 -0.805851 0.487418 17 6 0 -3.470921 -0.247691 -1.767043 18 6 0 2.658955 -0.984358 1.074865 19 6 0 -5.286159 -0.988127 0.208297 20 6 0 -4.810093 -0.419970 -2.100244 21 6 0 -3.203543 2.529762 1.300562 22 6 0 2.417494 -1.300528 2.383242 23 6 0 -5.695436 -0.787283 -1.100544 24 6 0 3.953992 -0.574002 0.498486 25 6 0 -2.799159 3.644559 -0.421960 26 6 0 5.152186 -0.726550 1.207384 27 6 0 3.990388 -0.017003 -0.785727 28 6 0 6.357593 -0.323768 0.655632 29 6 0 5.190403 0.387280 -1.349039 30 6 0 6.379626 0.236275 -0.627173 31 6 0 7.625809 0.653185 -1.204224 32 1 0 -1.530280 -1.997737 1.061541 33 1 0 -0.312827 1.081519 1.107250 34 1 0 -1.734926 0.429351 1.952531 35 1 0 -0.160240 -2.178868 -1.666889 36 1 0 -1.815062 -2.714629 -1.308715 37 1 0 -0.436423 -3.527142 -0.546866 38 1 0 -1.012616 1.183172 -1.366228 39 1 0 -2.758089 0.032940 -2.532521 40 1 0 -5.983074 -1.274399 0.985494 41 1 0 -5.164012 -0.273671 -3.113395 42 1 0 -3.612830 2.120646 2.212818 43 1 0 3.102398 -1.307361 3.218113 44 1 0 -2.866845 4.390531 -1.200566 45 1 0 5.152718 -1.174220 2.194915 46 1 0 3.064085 0.097083 -1.336034 47 1 0 7.280617 -0.446668 1.210520 48 1 0 5.210047 0.820206 -2.342713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447598 0.000000 3 F 8.755246 4.676625 0.000000 4 O 4.599973 4.266382 6.292639 0.000000 5 N 5.073711 3.506346 6.083469 2.957329 0.000000 6 N 2.560117 5.326225 8.705705 3.094930 4.810732 7 N 5.960700 4.643054 6.400515 2.824647 1.353459 8 N 7.159167 4.713525 5.975990 4.773267 2.188183 9 N 9.348063 12.813701 15.748132 9.486533 11.058246 10 C 3.851085 2.891755 5.669519 1.406714 2.467398 11 C 2.834504 3.107479 6.372446 2.392301 3.829913 12 C 3.663053 2.940553 6.368709 2.407078 1.449611 13 C 5.014755 2.369928 4.133583 2.419605 2.855136 14 C 3.920881 4.115671 6.398769 2.823804 5.019491 15 C 1.745063 4.151744 7.838942 3.014587 4.311792 16 C 5.234190 1.352264 3.588336 3.734375 3.369412 17 C 6.251237 3.613615 3.610499 2.745963 3.613226 18 C 2.534357 6.247081 9.962876 4.363025 5.655941 19 C 6.542492 2.333222 2.343790 4.864660 4.395072 20 C 7.399927 4.108187 2.353817 4.133899 4.586490 21 C 5.942774 3.576576 5.813279 4.189483 1.340496 22 C 1.715572 6.006506 10.146865 5.111294 5.867785 23 C 7.497597 3.587481 1.341089 4.989520 4.889873 24 C 3.981632 7.621967 11.115704 5.148890 6.606534 25 C 7.097837 5.188398 6.301237 4.033048 2.089244 26 C 4.705681 8.724093 12.422728 6.530630 7.788810 27 C 4.968923 8.020748 11.039463 4.835790 6.609054 28 C 6.079665 9.992247 13.521483 7.446433 8.794528 29 C 6.287192 9.381870 12.256326 6.007718 7.764751 30 C 6.759469 10.288269 13.446806 7.222755 8.784543 31 C 8.190511 11.681128 14.707390 8.451161 10.022750 32 H 2.775305 2.360486 6.079990 3.304450 4.075758 33 H 3.334636 3.904127 7.419235 2.568582 2.075251 34 H 3.345891 2.317149 6.386600 3.352809 2.059629 35 H 4.387928 4.966761 6.945287 2.534293 5.202383 36 H 4.787612 3.925412 5.467894 3.116172 5.151503 37 H 3.827565 4.629723 7.092739 3.850177 5.928581 38 H 5.212975 4.584231 6.350771 0.972465 2.488925 39 H 6.458358 4.491678 4.493328 2.328566 3.847921 40 H 6.948912 2.570450 2.608361 5.836198 5.085205 41 H 8.352739 5.191101 2.597615 4.752797 5.392182 42 H 5.822771 3.152399 5.825162 4.845614 2.128040 43 H 2.452462 6.815558 11.105577 6.150861 6.683269 44 H 8.043924 6.190459 6.756408 4.633815 3.130096 45 H 4.439357 8.714690 12.667043 7.041155 8.081342 46 H 4.898132 7.387209 10.111254 3.882062 5.891224 47 H 6.780326 10.858648 14.518045 8.493233 9.731024 48 H 7.108234 9.845338 12.366737 6.148167 8.025847 6 7 8 9 10 6 N 0.000000 7 N 5.130200 0.000000 8 N 6.979849 2.254801 0.000000 9 N 7.612527 10.697601 12.767491 0.000000 10 C 3.203321 2.980930 4.424075 10.334106 0.000000 11 C 2.491409 4.471363 5.864636 10.046106 1.558379 12 C 3.550872 2.430185 3.603346 10.352856 1.548996 13 C 4.652129 3.361847 4.203287 11.780109 1.536037 14 C 3.034512 5.407013 6.926112 10.127861 2.553808 15 C 1.297412 4.929557 6.487556 8.869534 2.546973 16 C 5.509437 4.205248 4.389349 12.885663 2.574317 17 C 5.475696 3.644489 4.510162 12.167484 2.548398 18 C 1.379280 6.026979 7.802333 6.864838 4.411129 19 C 6.842314 5.099474 4.859804 14.184067 3.864225 20 C 6.815211 4.634862 4.968136 13.523732 3.842647 21 C 6.048892 2.199934 1.323593 12.300364 3.533925 22 C 2.314152 6.502290 7.984846 7.766179 4.791637 23 C 7.380611 5.253409 5.111379 14.449557 4.328440 24 C 2.458194 6.738522 8.669324 5.389345 5.515860 25 C 6.440594 1.321886 1.355359 11.802374 4.085027 26 C 3.736013 7.974103 9.820839 4.831784 6.818714 27 C 2.841278 6.461549 8.565898 4.832363 5.546677 28 C 4.873811 8.820742 10.747210 3.509319 7.911932 29 C 4.223878 7.475241 9.609309 3.509807 6.840832 30 C 5.069604 8.599256 10.651650 2.595181 7.922382 31 C 6.470750 9.730198 11.798231 1.159990 9.243855 32 H 3.327941 4.961088 5.978714 10.940102 2.140778 33 H 2.963404 2.720353 4.198940 9.367557 2.164662 34 H 3.990501 3.305012 3.917094 10.997008 2.197730 35 H 2.808309 5.334497 7.110470 9.347020 2.829896 36 H 4.068559 5.512287 6.830513 11.091516 2.771281 37 H 3.275052 6.411614 7.883661 10.194455 3.500351 38 H 3.769294 1.992709 4.082602 9.652329 1.934922 39 H 5.246852 3.540260 4.826794 11.463742 2.713361 40 H 7.577844 5.922238 5.387335 15.027091 4.725782 41 H 7.554694 5.218432 5.569726 13.929764 4.711381 42 H 6.374768 3.227740 2.152808 12.896366 3.924963 43 H 3.356706 7.350408 8.732222 7.730809 5.807797 44 H 7.161870 2.101100 2.150378 12.001100 4.923959 45 H 4.091004 8.430767 10.130927 5.633758 7.125980 46 H 2.472329 5.646467 7.817301 5.650044 4.743972 47 H 5.836489 9.801788 11.668803 3.492018 8.899841 48 H 4.856296 7.559712 9.748044 3.492522 7.153801 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528225 0.000000 14 C 1.532140 3.910868 3.075604 0.000000 15 C 1.507521 2.900482 3.870879 2.495282 0.000000 16 C 3.167052 3.088356 1.393887 3.838230 4.492066 17 C 3.566947 3.638564 1.394847 3.628166 4.912565 18 C 3.672774 4.411346 5.890092 4.293260 2.217667 19 C 4.447832 4.387818 2.448939 4.861264 5.831789 20 C 4.744525 4.798106 2.438511 4.689339 6.168507 21 C 4.829747 2.528402 3.456402 6.032866 5.413928 22 C 3.915463 4.550928 6.181924 4.770539 2.436321 23 C 5.075477 5.073385 2.792503 5.193772 6.529319 24 C 4.940981 5.523101 7.020978 5.352690 3.585935 25 C 5.612396 3.475133 4.082715 6.531261 6.171741 26 C 6.160038 6.702630 8.326461 6.588471 4.722508 27 C 5.225783 5.709706 7.008737 5.442081 4.126388 28 C 7.353891 7.816209 9.424178 7.674017 5.972475 29 C 6.587164 6.980039 8.277200 6.709956 5.511084 30 C 7.538243 7.937787 9.403590 7.727637 6.302780 31 C 8.918950 9.261396 10.705315 9.041639 7.719889 32 H 1.093373 2.820530 2.635020 2.149405 2.110281 33 H 2.842357 1.091646 3.462441 4.184073 2.624482 34 H 2.746383 1.088996 2.863290 4.224672 3.072165 35 H 2.167524 4.191352 3.541647 1.090540 2.755533 36 H 2.171109 4.245547 2.704480 1.092564 3.447494 37 H 2.163682 4.706009 4.018139 1.092475 2.726297 38 H 3.224459 2.424214 2.713706 3.780608 3.754839 39 H 3.754459 3.880317 2.130390 3.633486 4.938747 40 H 5.160779 5.067975 3.424296 5.641908 6.474507 41 H 5.625555 5.706133 3.422494 5.392017 7.024170 42 H 4.987904 2.864173 3.752787 6.272089 5.568948 43 H 4.950323 5.421552 7.181486 5.813794 3.495961 44 H 6.467541 4.458242 4.880689 7.254564 7.021174 45 H 6.338577 6.920414 8.607289 6.861678 4.845985 46 H 4.582742 5.062488 6.147610 4.727569 3.726326 47 H 8.289239 8.741972 10.415476 8.629903 6.866073 48 H 7.054315 7.379526 8.512977 7.064502 6.144269 16 17 18 19 20 16 C 0.000000 17 C 2.370030 0.000000 18 C 6.630492 6.796653 0.000000 19 C 1.383863 2.783039 7.992233 0.000000 20 C 2.756205 1.390715 8.135511 2.424625 0.000000 21 C 3.512035 4.146798 6.838776 4.231533 4.779896 22 C 6.655476 7.280574 1.367523 8.010883 8.550734 23 C 2.364916 2.384082 8.635224 1.385970 1.384973 24 C 7.900452 7.769712 1.475712 9.253978 9.142556 25 C 4.684187 4.172544 7.311522 5.295675 4.835379 26 C 9.124031 9.134248 2.510025 10.489311 10.501496 27 C 8.073574 7.529098 2.484006 9.380058 8.907233 28 C 10.313290 10.122985 3.780484 11.671266 11.503101 29 C 9.392342 8.694621 3.763632 10.680608 10.061107 30 C 10.434844 9.928081 4.269692 11.759580 11.305327 31 C 11.782569 11.147455 5.704860 13.092289 12.514239 32 H 2.751666 3.850926 4.310082 3.981704 4.821142 33 H 4.138221 4.472350 3.619445 5.461281 5.724325 34 H 2.923712 4.160204 4.698410 4.202720 5.157809 35 H 4.564632 3.834069 4.109979 5.586523 4.990257 36 H 3.376071 3.006279 5.356503 4.163010 3.855151 37 H 4.557587 4.631609 4.321704 5.526012 5.585382 38 H 3.997456 2.872505 4.912998 5.045477 4.186846 39 H 3.350781 1.082977 6.587298 3.865980 2.145393 40 H 2.151584 3.865424 8.647356 1.082440 3.409943 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413274 4.633406 7.090224 4.059877 5.146909 43 H 7.572750 8.317644 2.212349 8.917892 9.574963 44 H 5.568653 4.711572 8.037504 6.063657 5.265601 45 H 9.261977 9.535340 2.740331 10.627861 10.875426 46 H 7.296589 6.558273 2.673215 8.560913 7.928055 47 H 11.252669 11.158003 4.654811 12.618299 12.535834 48 H 9.717658 8.765329 4.630805 10.952081 10.099507 21 22 23 24 25 21 C 0.000000 22 C 6.887624 0.000000 23 C 4.793498 8.844197 0.000000 24 C 7.842639 2.537908 9.783345 0.000000 25 C 2.091263 7.715990 5.337614 8.015518 0.000000 26 C 8.968303 3.031606 11.090587 1.400527 9.218744 27 C 7.911463 3.763482 9.721503 1.400276 7.722519 28 C 9.998694 4.411698 12.189114 2.421696 10.037676 29 C 9.059191 4.946478 10.951841 2.422008 8.677698 30 C 10.040586 5.207961 12.127608 2.794165 9.793294 31 C 11.272549 6.619173 13.399301 4.229355 10.873831 32 H 4.832720 4.221127 4.846477 5.693970 5.970455 33 H 3.238984 3.841478 6.110586 4.617043 3.884521 34 H 2.644546 4.518914 5.146562 5.956908 4.136226 35 H 6.343394 4.880548 5.735473 4.918470 6.513528 36 H 6.019953 5.791784 4.337660 6.413287 6.495695 37 H 6.910573 4.657057 5.955720 5.393472 7.551915 38 H 3.704758 5.656231 5.087443 5.588561 3.184620 39 H 4.596202 7.261509 3.369173 7.389683 4.183294 40 H 4.721938 8.516098 2.161382 9.973616 6.026142 41 H 5.584415 9.420546 2.144243 9.811926 5.309320 42 H 1.080325 6.935293 4.875619 8.213213 3.150622 43 H 7.626625 1.079884 9.814436 2.942686 8.520564 44 H 3.135517 8.553132 5.900905 8.605648 1.080409 45 H 9.184032 2.744608 11.344259 2.162193 9.659245 46 H 7.221684 4.025471 8.807200 2.146568 6.913592 47 H 10.898846 5.074871 13.184649 3.404355 11.000227 48 H 9.326549 5.884770 11.093086 3.404982 8.707103 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385522 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719991 3.720293 2.453951 2.454156 1.435191 32 H 6.803862 6.149266 8.073752 7.527734 8.391018 33 H 5.757213 4.827812 6.831786 6.066371 6.965026 34 H 7.023081 6.362114 8.230310 7.672178 8.516931 35 H 6.212289 4.762123 7.163634 5.942686 7.048672 36 H 7.669795 6.422924 8.738831 7.661593 8.736433 37 H 6.492554 5.654625 7.606988 6.901257 7.786417 38 H 6.948043 5.177591 7.789658 6.253893 7.489196 39 H 8.782720 6.971063 9.663707 8.043923 9.336463 40 H 11.150936 10.207262 12.381622 11.535068 12.558630 41 H 11.193667 9.449177 12.122519 10.524434 11.819345 42 H 9.270541 8.448061 10.383127 9.653408 10.557727 43 H 2.929505 4.299335 4.257940 5.300043 5.282922 44 H 9.812624 8.162112 10.524274 8.998183 10.153021 45 H 1.084263 3.402115 2.131756 3.872895 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797706 0.000000 33 H 8.279391 3.311511 0.000000 34 H 9.881223 2.593550 1.778254 0.000000 35 H 8.298020 3.058455 4.283603 4.731030 0.000000 36 H 10.024128 2.492619 4.743874 4.530646 1.775885 37 H 9.105319 2.474384 4.898075 4.856638 1.774421 38 H 8.656184 4.034876 2.572573 3.479100 3.481416 39 H 10.486869 4.306791 4.508521 4.617326 3.519977 40 H 13.918051 4.511804 6.141407 4.678107 6.462089 41 H 12.964702 5.797112 6.571483 6.157636 5.546161 42 H 11.837932 4.756421 3.632091 2.540621 6.742279 43 H 6.622843 5.156465 4.671857 5.293162 5.938650 44 H 11.138382 6.907496 4.774786 5.187891 7.120406 45 H 4.583638 6.828263 6.011951 7.076003 6.644574 46 H 4.597385 5.589708 4.282790 5.827141 3.960517 47 H 2.675784 8.947620 7.746380 9.088344 8.163721 48 H 2.675810 8.059886 6.517106 8.175239 6.187986 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979960 4.815642 0.000000 39 H 3.152163 4.691177 2.393731 0.000000 40 H 4.970913 6.179669 6.022931 4.948342 0.000000 41 H 4.520023 6.286672 4.733822 2.493971 4.298048 42 H 6.246043 7.042935 4.522116 5.254269 4.318647 43 H 6.830373 5.623677 6.644718 8.319345 9.355826 44 H 7.183400 8.308057 3.708471 4.557909 6.825040 45 H 7.949732 6.655231 7.500025 9.294447 11.201723 46 H 5.631390 5.100133 4.219004 5.944191 9.440421 47 H 9.706779 8.492963 8.835933 10.724551 13.291398 48 H 7.931984 7.348954 6.309263 8.009183 11.863823 41 42 43 44 45 41 H 0.000000 42 H 6.042141 0.000000 43 H 10.463749 7.606323 0.000000 44 H 5.539916 4.166540 9.360692 0.000000 45 H 11.637184 9.364363 2.295315 10.334850 0.000000 46 H 8.426034 7.827539 4.765941 7.323112 4.294904 47 H 13.175543 11.236676 4.714736 11.497078 2.454856 48 H 10.460001 10.014348 6.315973 8.904375 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833757 0.0627197 0.0596629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9424582316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9003409555 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.000002 0.000003 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 3.55D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2235 2109. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2313 1775. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000294 -0.000003330 -0.000002503 2 9 0.000000337 -0.000002259 -0.000000340 3 9 -0.000000642 0.000001999 0.000000346 4 8 -0.000000322 0.000001709 0.000000350 5 7 -0.000000296 -0.000000773 0.000003763 6 7 -0.000000196 -0.000000437 -0.000001214 7 7 0.000000058 0.000000766 0.000003925 8 7 0.000000564 -0.000001167 0.000005407 9 7 -0.000000779 0.000001788 -0.000000442 10 6 -0.000000049 0.000000087 0.000000524 11 6 0.000000188 -0.000000390 -0.000001708 12 6 0.000000384 -0.000001387 0.000001107 13 6 -0.000000238 0.000000568 0.000000129 14 6 -0.000000328 0.000001063 -0.000003140 15 6 0.000000357 -0.000001182 -0.000001856 16 6 0.000000615 -0.000000434 0.000000080 17 6 -0.000000584 0.000002535 0.000000377 18 6 0.000000320 -0.000001307 -0.000001716 19 6 -0.000000599 -0.000000172 -0.000000444 20 6 -0.000000400 0.000002815 0.000000659 21 6 0.000000471 -0.000001906 0.000004150 22 6 0.000000675 -0.000003369 -0.000002129 23 6 0.000000263 0.000001504 0.000000860 24 6 0.000000204 -0.000000919 -0.000001557 25 6 0.000000043 0.000000801 0.000005580 26 6 0.000000298 -0.000001583 -0.000002232 27 6 -0.000000219 0.000000948 -0.000000864 28 6 -0.000000234 -0.000001140 -0.000001792 29 6 -0.000000212 0.000001456 -0.000000272 30 6 -0.000000226 0.000000629 -0.000001128 31 6 0.000000429 0.000001553 -0.000000940 32 1 0.000000264 -0.000001471 -0.000002018 33 1 0.000000383 -0.000001481 0.000001616 34 1 0.000000324 -0.000002522 0.000001050 35 1 -0.000000481 0.000002154 -0.000002624 36 1 -0.000000423 0.000001709 -0.000003079 37 1 -0.000000205 0.000000663 -0.000004465 38 1 -0.000000174 0.000001925 0.000001915 39 1 -0.000000454 0.000003405 0.000000900 40 1 0.000000312 -0.000001181 -0.000000111 41 1 -0.000000742 0.000004203 0.000000980 42 1 0.000000420 -0.000002741 0.000003765 43 1 0.000000803 -0.000004371 -0.000002358 44 1 -0.000000187 0.000001667 0.000006541 45 1 0.000000463 -0.000003151 -0.000002471 46 1 -0.000000308 0.000001631 -0.000000468 47 1 0.000000333 -0.000001839 -0.000002101 48 1 -0.000000501 0.000002937 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006541 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 0.000000459 RMS 0.000000115 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= -1.82D-12 DEPred=-7.17D-11 R= 2.54D-02 Trust test= 2.54D-02 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00175 0.00315 0.00385 0.00502 0.00569 Eigenvalues --- 0.00823 0.00933 0.01148 0.01423 0.01494 Eigenvalues --- 0.01685 0.01845 0.01941 0.02087 0.02101 Eigenvalues --- 0.02145 0.02156 0.02165 0.02195 0.02202 Eigenvalues --- 0.02212 0.02216 0.02219 0.02234 0.02249 Eigenvalues --- 0.02259 0.02276 0.02288 0.02312 0.02464 Eigenvalues --- 0.02510 0.02645 0.02697 0.03217 0.03893 Eigenvalues --- 0.04927 0.05086 0.05292 0.05545 0.05612 Eigenvalues --- 0.05690 0.06006 0.06432 0.06544 0.06904 Eigenvalues --- 0.07605 0.08327 0.08357 0.09322 0.12447 Eigenvalues --- 0.14653 0.15028 0.15647 0.15945 0.15992 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16016 Eigenvalues --- 0.16024 0.16076 0.16169 0.16331 0.17102 Eigenvalues --- 0.17569 0.19374 0.19730 0.21943 0.22270 Eigenvalues --- 0.22764 0.22966 0.23362 0.23872 0.24043 Eigenvalues --- 0.24193 0.24728 0.24760 0.25003 0.25116 Eigenvalues --- 0.25253 0.25701 0.25923 0.26532 0.27169 Eigenvalues --- 0.28193 0.28922 0.29465 0.30426 0.31879 Eigenvalues --- 0.32381 0.32721 0.33227 0.34438 0.34516 Eigenvalues --- 0.34538 0.34574 0.34665 0.34860 0.35044 Eigenvalues --- 0.35412 0.35488 0.35526 0.35564 0.35648 Eigenvalues --- 0.35727 0.35751 0.35998 0.36070 0.36217 Eigenvalues --- 0.36290 0.40343 0.41202 0.42010 0.42669 Eigenvalues --- 0.42911 0.43529 0.44255 0.45535 0.46294 Eigenvalues --- 0.46555 0.46835 0.47471 0.47676 0.47829 Eigenvalues --- 0.47946 0.48821 0.49632 0.50334 0.51916 Eigenvalues --- 0.52620 0.53675 0.54817 0.56387 0.60999 Eigenvalues --- 0.64671 0.65001 1.28719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.65224223D-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: 0.88708 0.11292 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003037 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 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 -0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 -0.00000 0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 -0.00000 0.00000 0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 0.00000 -0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 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 2.64661 -0.00000 -0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 0.00000 -0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87495 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 -0.00000 0.00000 0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 -0.00000 -0.00000 0.00000 0.00000 1.87558 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 0.00000 -0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91076 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 -0.00000 -0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 -0.00000 -0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 0.00000 -0.00000 -0.00000 -0.00000 1.96070 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 -0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 -0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 -0.00000 -0.00000 0.00000 0.00000 1.93205 A22 1.89680 0.00000 -0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 0.00000 -0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 -0.00000 -0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14469 -0.00000 -0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 -0.00000 -0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 0.00000 -0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 -0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 -0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.072302D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763098 -1.701503 2.596167 2 9 0 -3.549695 -0.999426 1.766636 3 9 0 -6.991892 -0.956774 -1.398848 4 8 0 -0.814836 0.236362 -1.265754 5 7 0 -2.119024 2.019097 0.700645 6 7 0 1.555728 -1.052759 0.249879 7 7 0 -1.848830 2.725732 -0.421636 8 7 0 -3.658598 3.572132 0.623578 9 7 0 8.633004 0.990589 -1.670392 10 6 0 -1.514118 -0.222420 -0.134663 11 6 0 -0.878740 -1.580940 0.288734 12 6 0 -1.367026 0.817474 1.003920 13 6 0 -2.998757 -0.433017 -0.467689 14 6 0 -0.818928 -2.561887 -0.886688 15 6 0 0.489455 -1.408520 0.897778 16 6 0 -3.943050 -0.805876 0.487407 17 6 0 -3.470911 -0.247664 -1.767040 18 6 0 2.658962 -0.984345 1.074868 19 6 0 -5.286158 -0.988154 0.208274 20 6 0 -4.810081 -0.419944 -2.100253 21 6 0 -3.203594 2.529740 1.300546 22 6 0 2.417503 -1.300507 2.383249 23 6 0 -5.695427 -0.787285 -1.100566 24 6 0 3.953999 -0.574000 0.498481 25 6 0 -2.799160 3.644566 -0.421945 26 6 0 5.152193 -0.726533 1.207383 27 6 0 3.990395 -0.017028 -0.785743 28 6 0 6.357600 -0.323763 0.655624 29 6 0 5.190410 0.387243 -1.349063 30 6 0 6.379634 0.236254 -0.627194 31 6 0 7.625816 0.653151 -1.204254 32 1 0 -1.530271 -1.997731 1.061559 33 1 0 -0.312852 1.081524 1.107294 34 1 0 -1.734963 0.429345 1.952546 35 1 0 -0.160242 -2.178855 -1.666877 36 1 0 -1.815059 -2.714625 -1.308695 37 1 0 -0.436411 -3.527131 -0.546854 38 1 0 -1.012600 1.183194 -1.366190 39 1 0 -2.758076 0.032988 -2.532507 40 1 0 -5.983074 -1.274446 0.985461 41 1 0 -5.163995 -0.273625 -3.113402 42 1 0 -3.612910 2.120610 2.212783 43 1 0 3.102411 -1.307338 3.218117 44 1 0 -2.866826 4.390548 -1.200544 45 1 0 5.152724 -1.174182 2.194924 46 1 0 3.064093 0.097047 -1.336053 47 1 0 7.280623 -0.446651 1.210514 48 1 0 5.210055 0.820149 -2.342746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447607 0.000000 3 F 8.755262 4.676626 0.000000 4 O 4.599960 4.266382 6.292639 0.000000 5 N 5.073706 3.506371 6.083462 2.957326 0.000000 6 N 2.560116 5.326231 8.705706 3.094924 4.810748 7 N 5.960680 4.643089 6.400537 2.824649 1.353460 8 N 7.159170 4.713554 5.975956 4.773250 2.188183 9 N 9.348065 12.813722 15.748122 9.486531 11.058290 10 C 3.851081 2.891755 5.669519 1.406714 2.467398 11 C 2.834504 3.107467 6.372451 2.392301 3.829913 12 C 3.663048 2.940562 6.368702 2.407079 1.449611 13 C 5.014760 2.369928 4.133583 2.419605 2.855135 14 C 3.920885 4.115640 6.398763 2.823811 5.019491 15 C 1.745062 4.151747 7.838948 3.014579 4.311796 16 C 5.234199 1.352264 3.588337 3.734375 3.369423 17 C 6.251244 3.613616 3.610499 2.745962 3.613209 18 C 2.534357 6.247094 9.962881 4.363016 5.655958 19 C 6.542506 2.333222 2.343790 4.864660 4.395079 20 C 7.399937 4.108187 2.353817 4.133898 4.586474 21 C 5.942784 3.576596 5.813236 4.189468 1.340495 22 C 1.715573 6.006522 10.146877 5.111282 5.867794 23 C 7.497610 3.587480 1.341089 4.989520 4.889866 24 C 3.981633 7.621983 11.115705 5.148883 6.606560 25 C 7.097825 5.188435 6.301244 4.033039 2.089245 26 C 4.705681 8.724109 12.422730 6.530621 7.788829 27 C 4.968925 8.020766 11.039458 4.835789 6.609096 28 C 6.079665 9.992265 13.521482 7.446426 8.794554 29 C 6.287193 9.381890 12.256318 6.007719 7.764798 30 C 6.759470 10.288289 13.446801 7.222752 8.784582 31 C 8.190513 11.681149 14.707383 8.451160 10.022792 32 H 2.775304 2.360470 6.080007 3.304453 4.075757 33 H 3.334613 3.904131 7.419230 2.568588 2.075250 34 H 3.345903 2.317153 6.386584 3.352810 2.059628 35 H 4.387934 4.966735 6.945269 2.534298 5.202383 36 H 4.787615 3.925370 5.467884 3.116187 5.151501 37 H 3.827573 4.629693 7.092739 3.850182 5.928582 38 H 5.212950 4.584242 6.350784 0.972465 2.488919 39 H 6.458360 4.491678 4.493329 2.328563 3.847894 40 H 6.948927 2.570448 2.608363 5.836197 5.085216 41 H 8.352751 5.191101 2.597613 4.752797 5.392159 42 H 5.822797 3.152406 5.825091 4.845599 2.128041 43 H 2.452463 6.815579 11.105593 6.150848 6.683279 44 H 8.043907 6.190500 6.756430 4.633808 3.130097 45 H 4.439356 8.714704 12.667050 7.041144 8.081351 46 H 4.898134 7.387227 10.111247 3.882066 5.891275 47 H 6.780326 10.858665 14.518046 8.493224 9.731045 48 H 7.108235 9.845358 12.366725 6.148172 8.025902 6 7 8 9 10 6 N 0.000000 7 N 5.130199 0.000000 8 N 6.979861 2.254800 0.000000 9 N 7.612526 10.697615 12.767542 0.000000 10 C 3.203324 2.980938 4.424065 10.334116 0.000000 11 C 2.491409 4.471367 5.864629 10.046105 1.558379 12 C 3.550893 2.430184 3.603346 10.352899 1.548996 13 C 4.652130 3.361867 4.203269 11.780111 1.536037 14 C 3.034509 5.407022 6.926097 10.127849 2.553808 15 C 1.297412 4.929551 6.487559 8.869534 2.546973 16 C 5.509440 4.205279 4.389351 12.885671 2.574316 17 C 5.475696 3.644495 4.510113 12.167473 2.548398 18 C 1.379280 6.026971 7.802352 6.864838 4.411132 19 C 6.842317 5.099506 4.859798 14.184071 3.864225 20 C 6.815211 4.634873 4.968082 13.523717 3.842647 21 C 6.048912 2.199934 1.323592 12.300427 3.533913 22 C 2.314152 6.502275 7.984864 7.766182 4.791638 23 C 7.380611 5.253431 5.111346 14.449549 4.328439 24 C 2.458194 6.738521 8.669353 5.389345 5.515866 25 C 6.440594 1.321886 1.355359 11.802397 4.085027 26 C 3.736013 7.974093 9.820864 4.831785 6.818718 27 C 2.841277 6.461567 8.565940 4.832362 5.546688 28 C 4.873811 8.820737 10.747243 3.509321 7.911938 29 C 4.223877 7.475263 9.609358 3.509805 6.840844 30 C 5.069604 8.599266 10.651695 2.595181 7.922391 31 C 6.470750 9.730211 11.798280 1.159990 9.243865 32 H 3.327940 4.961093 5.978710 10.940100 2.140779 33 H 2.963430 2.720345 4.198943 9.367612 2.164664 34 H 3.990533 3.305011 3.917095 10.997065 2.197729 35 H 2.808309 5.334504 7.110452 9.347008 2.829893 36 H 4.068558 5.512305 6.830493 11.091505 2.771282 37 H 3.275044 6.411622 7.883649 10.194431 3.500352 38 H 3.769280 1.992708 4.082585 9.652322 1.934924 39 H 5.246849 3.540250 4.826733 11.463724 2.713360 40 H 7.577847 5.922273 5.387344 15.027098 4.725781 41 H 7.554693 5.218436 5.569658 13.929742 4.711382 42 H 6.374800 3.227741 2.152807 12.896450 3.924948 43 H 3.356706 7.350390 8.732244 7.730812 5.807798 44 H 7.161864 2.101101 2.150378 12.001107 4.923961 45 H 4.091005 8.430746 10.130944 5.633760 7.125981 46 H 2.472327 5.646499 7.817349 5.650042 4.743987 47 H 5.836489 9.801777 11.668833 3.492021 8.899845 48 H 4.856294 7.559746 9.748101 3.492520 7.153815 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526732 2.528222 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900490 3.870882 2.495284 0.000000 16 C 3.167048 3.088357 1.393887 3.838209 4.492069 17 C 3.566957 3.638554 1.394847 3.628176 4.912570 18 C 3.672774 4.411368 5.890095 4.293258 2.217667 19 C 4.447830 4.387817 2.448940 4.861246 5.831794 20 C 4.744535 4.798096 2.438510 4.689345 6.168513 21 C 4.829740 2.528403 3.456377 6.032851 5.413938 22 C 3.915463 4.550940 6.181930 4.770540 2.436321 23 C 5.075481 5.073378 2.792502 5.193765 6.529324 24 C 4.940981 5.523131 7.020981 5.352684 3.585935 25 C 5.612396 3.475132 4.082721 6.531260 6.171737 26 C 6.160039 6.702654 8.326463 6.588471 4.722508 27 C 5.225782 5.709750 7.008740 5.442067 4.126388 28 C 7.353891 7.816238 9.424180 7.674013 5.972475 29 C 6.587162 6.980086 8.277204 6.709941 5.511084 30 C 7.538243 7.937826 9.403594 7.727628 6.302780 31 C 8.918949 9.261439 10.705318 9.041628 7.719889 32 H 1.093373 2.820523 2.635029 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184080 2.624484 34 H 2.746385 1.088996 2.863281 4.224670 3.072185 35 H 2.167524 4.191357 3.541634 1.090540 2.755536 36 H 2.171110 4.245545 2.704472 1.092564 3.447495 37 H 2.163683 4.706011 4.018137 1.092475 2.726298 38 H 3.224458 2.424209 2.713717 3.780617 3.754824 39 H 3.754473 3.880304 2.130390 3.633510 4.938751 40 H 5.160774 5.067975 3.424295 5.641883 6.474511 41 H 5.625568 5.706121 3.422494 5.392032 7.024176 42 H 4.987897 2.864176 3.752749 6.272067 5.568967 43 H 4.950324 5.421564 7.181493 5.813795 3.495962 44 H 6.467542 4.458241 4.880703 7.254567 7.021166 45 H 6.338578 6.920428 8.607292 6.861683 4.845986 46 H 4.582740 5.062540 6.147615 4.727549 3.726325 47 H 8.289240 8.741998 10.415479 8.629902 6.866073 48 H 7.054313 7.379578 8.512981 7.064482 6.144268 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630500 6.796653 0.000000 19 C 1.383864 2.783039 7.992241 0.000000 20 C 2.756205 1.390714 8.135511 2.424625 0.000000 21 C 3.512025 4.146748 6.838807 4.231514 4.779840 22 C 6.655488 7.280577 1.367523 8.010897 8.550740 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900460 7.769709 1.475712 9.253985 9.142552 25 C 4.684211 4.172528 7.311522 5.295699 4.835366 26 C 9.124040 9.134245 2.510025 10.489319 10.501493 27 C 8.073583 7.529092 2.484007 9.380063 8.907225 28 C 10.313298 10.122980 3.780484 11.671273 11.503095 29 C 9.392351 8.694613 3.763632 10.680613 10.061096 30 C 10.434854 9.928075 4.269693 11.759586 11.305318 31 C 11.782578 11.147447 5.704861 13.092295 12.514228 32 H 2.751667 3.850947 4.310081 3.981711 4.821163 33 H 4.138221 4.472346 3.619467 5.461280 5.724320 34 H 2.923705 4.160190 4.698448 4.202710 5.157792 35 H 4.564608 3.834066 4.109979 5.586499 4.990249 36 H 3.376041 3.006297 5.356502 4.162982 3.855162 37 H 4.557570 4.631625 4.321698 5.525999 5.585396 38 H 3.997469 2.872513 4.912978 5.045491 4.186856 39 H 3.350781 1.082977 6.587293 3.865981 2.145394 40 H 2.151584 3.865424 8.647366 1.082440 3.409944 41 H 3.839248 2.163307 8.901988 3.399854 1.083114 42 H 3.413243 4.633344 7.090273 4.059831 5.146835 43 H 7.572764 8.317648 2.212349 8.917910 9.574970 44 H 5.568685 4.711565 8.037494 6.063692 5.265601 45 H 9.261986 9.535339 2.740331 10.627871 10.875427 46 H 7.296597 6.558266 2.673216 8.560916 7.928045 47 H 11.252678 11.157998 4.654811 12.618307 12.535829 48 H 9.717667 8.765320 4.630806 10.952083 10.099493 21 22 23 24 25 21 C 0.000000 22 C 6.887653 0.000000 23 C 4.793456 8.844207 0.000000 24 C 7.842681 2.537908 9.783346 0.000000 25 C 2.091263 7.715985 5.337620 8.015525 0.000000 26 C 8.968342 3.031605 11.090589 1.400527 9.218743 27 C 7.911517 3.763484 9.721499 1.400276 7.722543 28 C 9.998741 4.411698 12.189114 2.421695 10.037680 29 C 9.059251 4.946480 10.951836 2.422008 8.677726 30 C 10.040643 5.207963 12.127605 2.794165 9.793312 31 C 11.272610 6.619175 13.399296 4.229356 10.873854 32 H 4.832713 4.221126 4.846492 5.693969 5.970459 33 H 3.238991 3.841480 6.110581 4.617080 3.884518 34 H 2.644548 4.518946 5.146547 5.956954 4.136226 35 H 6.343379 4.880551 5.735456 4.918467 6.513522 36 H 6.019928 5.791784 4.337650 6.413283 6.495698 37 H 6.910562 4.657057 5.955720 5.393460 7.551915 38 H 3.704743 5.656206 5.087456 5.588545 3.184611 39 H 4.596145 7.261507 3.369174 7.389674 4.183258 40 H 4.721930 8.516113 2.161383 9.973625 6.026175 41 H 5.584351 9.420551 2.144243 9.811919 5.309295 42 H 1.080325 6.935343 4.875551 8.213274 3.150623 43 H 7.626659 1.079884 9.814449 2.942687 8.520559 44 H 3.135518 8.553117 5.900926 8.605642 1.080409 45 H 9.184062 2.744605 11.344264 2.162193 9.659234 46 H 7.221741 4.025474 8.807195 2.146568 6.913625 47 H 10.898890 5.074870 13.184649 3.404355 11.000227 48 H 9.326616 5.884773 11.093078 3.404982 8.707142 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803861 6.149265 8.073751 7.527732 8.391017 33 H 5.757239 4.827871 6.831820 6.066433 6.965077 34 H 7.023122 6.362169 8.230356 7.672235 8.516985 35 H 6.212292 4.762108 7.163633 5.942671 7.048664 36 H 7.669795 6.422913 8.738829 7.661581 8.736425 37 H 6.492548 5.654600 7.606977 6.901230 7.786397 38 H 6.948021 5.177587 7.789640 6.253892 7.489187 39 H 8.782711 6.971051 9.663695 8.043909 9.336449 40 H 11.150947 10.207269 12.381632 11.535075 12.558639 41 H 11.193661 9.449164 12.122509 10.524417 11.819331 42 H 9.270603 8.448130 10.383196 9.653484 10.557803 43 H 2.929503 4.299338 4.257939 5.300045 5.282924 44 H 9.812609 8.162123 10.524263 8.998198 10.153024 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279445 3.311497 0.000000 34 H 9.881279 2.593541 1.778255 0.000000 35 H 8.298011 3.058455 4.283618 4.731034 0.000000 36 H 10.024119 2.492618 4.743878 4.530635 1.775885 37 H 9.105298 2.474386 4.898078 4.856639 1.774421 38 H 8.656177 4.034877 2.572568 3.479095 3.481422 39 H 10.486853 4.306813 4.508514 4.617311 3.519987 40 H 13.918060 4.511805 6.141405 4.678098 6.462061 41 H 12.964685 5.797137 6.571476 6.157618 5.546160 42 H 11.838013 4.756410 3.632105 2.540626 6.742260 43 H 6.622845 5.156464 4.671857 5.293196 5.938654 44 H 11.138388 6.907503 4.774781 5.187891 7.120401 45 H 4.583638 6.828263 6.011961 7.076036 6.644583 46 H 4.597385 5.589706 4.282861 5.827199 3.960493 47 H 2.675785 8.947619 7.746408 9.088387 8.163723 48 H 2.675810 8.059884 6.517177 8.175301 6.187964 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979980 4.815648 0.000000 39 H 3.152202 4.691204 2.393733 0.000000 40 H 4.970876 6.179648 6.022945 4.948343 0.000000 41 H 4.520047 6.286694 4.733831 2.493972 4.298048 42 H 6.246004 7.042919 4.522102 5.254206 4.318611 43 H 6.830373 5.623677 6.644692 8.319342 9.355847 44 H 7.183411 8.308060 3.708465 4.557880 6.825084 45 H 7.949737 6.655234 7.499998 9.294441 11.201734 46 H 5.631374 5.100101 4.219010 5.944179 9.440426 47 H 9.706779 8.492956 8.835912 10.724539 13.291409 48 H 7.931968 7.348921 6.309270 8.009166 11.863828 41 42 43 44 45 41 H 0.000000 42 H 6.042058 0.000000 43 H 10.463755 7.606382 0.000000 44 H 5.539903 4.166540 9.360676 0.000000 45 H 11.637183 9.364418 2.295309 10.334825 0.000000 46 H 8.426019 7.827606 4.765945 7.323135 4.294904 47 H 13.175534 11.236745 4.714733 11.497061 2.454856 48 H 10.459979 10.014427 6.315977 8.904402 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833758 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9419760680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8998587722 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.55D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2811 2631. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3175 2860. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000589 -0.000003505 -0.000002301 2 9 0.000000383 -0.000002280 -0.000000368 3 9 -0.000000320 0.000001983 0.000000454 4 8 -0.000000253 0.000001659 0.000000704 5 7 0.000000292 -0.000000924 0.000003144 6 7 0.000000068 -0.000000437 -0.000001611 7 7 -0.000000007 0.000000496 0.000004145 8 7 0.000000266 -0.000000658 0.000005682 9 7 -0.000000356 0.000001904 -0.000000515 10 6 -0.000000056 0.000000167 0.000000147 11 6 0.000000008 -0.000000372 -0.000001823 12 6 0.000000269 -0.000001280 0.000001515 13 6 -0.000000112 0.000000710 0.000000257 14 6 -0.000000259 0.000001188 -0.000003016 15 6 0.000000157 -0.000001171 -0.000001840 16 6 0.000000081 -0.000000577 -0.000000071 17 6 -0.000000369 0.000002382 0.000000618 18 6 0.000000225 -0.000001493 -0.000001779 19 6 0.000000050 -0.000000163 0.000000029 20 6 -0.000000514 0.000002855 0.000000677 21 6 0.000000371 -0.000001640 0.000004121 22 6 0.000000508 -0.000003227 -0.000002145 23 6 -0.000000276 0.000001590 0.000000372 24 6 0.000000094 -0.000000814 -0.000001575 25 6 -0.000000011 0.000000546 0.000005564 26 6 0.000000225 -0.000001727 -0.000002023 27 6 -0.000000184 0.000000839 -0.000000766 28 6 0.000000157 -0.000001106 -0.000001756 29 6 -0.000000330 0.000001624 -0.000000563 30 6 -0.000000148 0.000000580 -0.000000959 31 6 -0.000000155 0.000001397 -0.000000879 32 1 0.000000155 -0.000001389 -0.000002159 33 1 0.000000255 -0.000001454 0.000001605 34 1 0.000000473 -0.000002555 0.000001089 35 1 -0.000000420 0.000002175 -0.000002722 36 1 -0.000000361 0.000001736 -0.000003026 37 1 -0.000000200 0.000000699 -0.000004418 38 1 -0.000000255 0.000001777 0.000001901 39 1 -0.000000613 0.000003329 0.000000774 40 1 0.000000199 -0.000001153 -0.000000201 41 1 -0.000000707 0.000004188 0.000000938 42 1 0.000000557 -0.000002846 0.000003743 43 1 0.000000686 -0.000004347 -0.000002311 44 1 -0.000000151 0.000001615 0.000006540 45 1 0.000000490 -0.000003063 -0.000002613 46 1 -0.000000294 0.000001655 -0.000000438 47 1 0.000000282 -0.000001828 -0.000002150 48 1 -0.000000491 0.000002915 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006540 RMS 0.000001801 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 0.000000034 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= -4.27D-11 DEPred=-3.07D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00182 0.00315 0.00352 0.00519 0.00581 Eigenvalues --- 0.00814 0.00923 0.01184 0.01422 0.01497 Eigenvalues --- 0.01711 0.01848 0.01936 0.02092 0.02101 Eigenvalues --- 0.02150 0.02158 0.02171 0.02194 0.02203 Eigenvalues --- 0.02213 0.02216 0.02218 0.02230 0.02249 Eigenvalues --- 0.02260 0.02276 0.02288 0.02312 0.02471 Eigenvalues --- 0.02511 0.02622 0.02702 0.03207 0.03889 Eigenvalues --- 0.04929 0.05118 0.05309 0.05567 0.05612 Eigenvalues --- 0.05688 0.05998 0.06451 0.06547 0.06934 Eigenvalues --- 0.07577 0.08292 0.08381 0.09318 0.12439 Eigenvalues --- 0.14617 0.15259 0.15623 0.15933 0.15987 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16030 0.16074 0.16157 0.16384 0.17111 Eigenvalues --- 0.17575 0.19393 0.19932 0.21956 0.22252 Eigenvalues --- 0.22735 0.22972 0.23351 0.23918 0.24007 Eigenvalues --- 0.24184 0.24726 0.24784 0.24983 0.25098 Eigenvalues --- 0.25280 0.25697 0.25873 0.26516 0.27325 Eigenvalues --- 0.28173 0.28997 0.29487 0.30367 0.31869 Eigenvalues --- 0.32452 0.32662 0.33475 0.34497 0.34521 Eigenvalues --- 0.34547 0.34585 0.34686 0.34850 0.35049 Eigenvalues --- 0.35390 0.35489 0.35525 0.35568 0.35649 Eigenvalues --- 0.35731 0.35758 0.36001 0.36066 0.36190 Eigenvalues --- 0.36365 0.40316 0.41330 0.42009 0.42660 Eigenvalues --- 0.43047 0.43547 0.44351 0.45754 0.46271 Eigenvalues --- 0.46523 0.46831 0.47404 0.47670 0.47832 Eigenvalues --- 0.47946 0.48947 0.49675 0.50178 0.51855 Eigenvalues --- 0.52608 0.53673 0.54833 0.56369 0.61014 Eigenvalues --- 0.64888 0.65480 1.28639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.01245872D-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= 1.81936731D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002835 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 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-8.002275D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763098 -1.701517 2.596166 2 9 0 -3.549692 -0.999408 1.766644 3 9 0 -6.991896 -0.956782 -1.398832 4 8 0 -0.814837 0.236349 -1.265763 5 7 0 -2.119015 2.019100 0.700628 6 7 0 1.555725 -1.052759 0.249881 7 7 0 -1.848825 2.725725 -0.421661 8 7 0 -3.658578 3.572146 0.623561 9 7 0 8.632998 0.990615 -1.670376 10 6 0 -1.514118 -0.222424 -0.134667 11 6 0 -0.878743 -1.580942 0.288736 12 6 0 -1.367019 0.817478 1.003909 13 6 0 -2.998758 -0.433020 -0.467687 14 6 0 -0.818932 -2.561895 -0.886682 15 6 0 0.489452 -1.408524 0.897780 16 6 0 -3.943050 -0.805868 0.487414 17 6 0 -3.470916 -0.247680 -1.767039 18 6 0 2.658959 -0.984350 1.074870 19 6 0 -5.286158 -0.988147 0.208286 20 6 0 -4.810086 -0.419962 -2.100247 21 6 0 -3.203576 2.529756 1.300534 22 6 0 2.417503 -1.300520 2.383248 23 6 0 -5.695430 -0.787290 -1.100555 24 6 0 3.953996 -0.573999 0.498485 25 6 0 -2.799149 3.644564 -0.421970 26 6 0 5.152195 -0.726575 1.207368 27 6 0 3.990384 -0.016978 -0.785718 28 6 0 6.357601 -0.323799 0.655611 29 6 0 5.190399 0.387300 -1.349036 30 6 0 6.379628 0.236268 -0.627185 31 6 0 7.625810 0.653172 -1.204242 32 1 0 -1.530275 -1.997730 1.061562 33 1 0 -0.312844 1.081525 1.107278 34 1 0 -1.734955 0.429356 1.952539 35 1 0 -0.160244 -2.178866 -1.666872 36 1 0 -1.815062 -2.714633 -1.308689 37 1 0 -0.436416 -3.527137 -0.546844 38 1 0 -1.012602 1.183180 -1.366205 39 1 0 -2.758082 0.032963 -2.532511 40 1 0 -5.983073 -1.274431 0.985478 41 1 0 -5.164002 -0.273653 -3.113398 42 1 0 -3.612887 2.120635 2.212777 43 1 0 3.102412 -1.307354 3.218116 44 1 0 -2.866817 4.390540 -1.200575 45 1 0 5.152731 -1.174265 2.194890 46 1 0 3.064078 0.097129 -1.336014 47 1 0 7.280629 -0.446721 1.210486 48 1 0 5.210038 0.820244 -2.342702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447608 0.000000 3 F 8.755259 4.676625 0.000000 4 O 4.599968 4.266382 6.292640 0.000000 5 N 5.073719 3.506369 6.083468 2.957326 0.000000 6 N 2.560116 5.326227 8.705704 3.094922 4.810738 7 N 5.960695 4.643086 6.400539 2.824646 1.353460 8 N 7.159183 4.713555 5.975974 4.773253 2.188183 9 N 9.348063 12.813713 15.748124 9.486528 11.058265 10 C 3.851087 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107469 6.372449 2.392301 3.829914 12 C 3.663061 2.940561 6.368704 2.407079 1.449611 13 C 5.014762 2.369928 4.133583 2.419605 2.855136 14 C 3.920880 4.115647 6.398763 2.823807 5.019490 15 C 1.745062 4.151745 7.838946 3.014581 4.311795 16 C 5.234200 1.352264 3.588337 3.734376 3.369423 17 C 6.251246 3.613616 3.610499 2.745963 3.613214 18 C 2.534357 6.247089 9.962880 4.363019 5.655953 19 C 6.542505 2.333222 2.343790 4.864661 4.395081 20 C 7.399937 4.108187 2.353817 4.133899 4.586480 21 C 5.942796 3.576598 5.813251 4.189470 1.340495 22 C 1.715573 6.006520 10.146875 5.111289 5.867800 23 C 7.497609 3.587481 1.341089 4.989521 4.889871 24 C 3.981632 7.621976 11.115704 5.148884 6.606548 25 C 7.097840 5.188433 6.301252 4.033040 2.089245 26 C 4.705682 8.724108 12.422730 6.530626 7.788838 27 C 4.968923 8.020752 11.039457 4.835780 6.609054 28 C 6.079665 9.992262 13.521482 7.446430 8.794556 29 C 6.287191 9.381876 12.256318 6.007710 7.764755 30 C 6.759469 10.288280 13.446801 7.222750 8.784561 31 C 8.190512 11.681140 14.707384 8.451157 10.022769 32 H 2.775304 2.360472 6.080001 3.304452 4.075759 33 H 3.334630 3.904129 7.419233 2.568588 2.075250 34 H 3.345914 2.317152 6.386587 3.352810 2.059629 35 H 4.387928 4.966741 6.945272 2.534294 5.202380 36 H 4.787610 3.925380 5.467885 3.116182 5.151502 37 H 3.827562 4.629700 7.092738 3.850179 5.928581 38 H 5.212962 4.584241 6.350784 0.972465 2.488918 39 H 6.458363 4.491678 4.493329 2.328565 3.847901 40 H 6.948924 2.570449 2.608363 5.836198 5.085218 41 H 8.352750 5.191101 2.597614 4.752798 5.392167 42 H 5.822807 3.152412 5.825111 4.845602 2.128041 43 H 2.452463 6.815576 11.105591 6.150856 6.683288 44 H 8.043922 6.190497 6.756436 4.633807 3.130097 45 H 4.439358 8.714708 12.667048 7.041152 8.081379 46 H 4.898130 7.387207 10.111245 3.882048 5.891208 47 H 6.780327 10.858666 14.518046 8.493231 9.731060 48 H 7.108233 9.845340 12.366726 6.148158 8.025841 6 7 8 9 10 6 N 0.000000 7 N 5.130191 0.000000 8 N 6.979852 2.254800 0.000000 9 N 7.612527 10.697593 12.767509 0.000000 10 C 3.203321 2.980935 4.424068 10.334110 0.000000 11 C 2.491409 4.471365 5.864632 10.046106 1.558379 12 C 3.550884 2.430184 3.603346 10.352880 1.548996 13 C 4.652128 3.361864 4.203277 11.780108 1.536037 14 C 3.034511 5.407018 6.926101 10.127856 2.553807 15 C 1.297412 4.929551 6.487559 8.869534 2.546973 16 C 5.509437 4.205276 4.389358 12.885666 2.574316 17 C 5.475695 3.644497 4.510128 12.167475 2.548399 18 C 1.379280 6.026971 7.802347 6.864838 4.411132 19 C 6.842314 5.099504 4.859809 14.184068 3.864225 20 C 6.815210 4.634875 4.968100 13.523721 3.842647 21 C 6.048902 2.199934 1.323593 12.300396 3.533916 22 C 2.314152 6.502285 7.984869 7.766180 4.791641 23 C 7.380610 5.253432 5.111362 14.449550 4.328439 24 C 2.458194 6.738514 8.669339 5.389345 5.515864 25 C 6.440586 1.321886 1.355359 11.802370 4.085027 26 C 3.736010 7.974107 9.820873 4.831785 6.818720 27 C 2.841281 6.461526 8.565892 4.832362 5.546676 28 C 4.873809 8.820745 10.747244 3.509321 7.911939 29 C 4.223880 7.475220 9.609306 3.509806 6.840833 30 C 5.069603 8.599248 10.651668 2.595181 7.922386 31 C 6.470750 9.730191 11.798249 1.159990 9.243860 32 H 3.327941 4.961093 5.978715 10.940101 2.140779 33 H 2.963418 2.720346 4.198942 9.367589 2.164663 34 H 3.990524 3.305011 3.917095 10.997044 2.197729 35 H 2.808311 5.334498 7.110454 9.347016 2.829893 36 H 4.068559 5.512299 6.830499 11.091512 2.771281 37 H 3.275049 6.411618 7.883654 10.194443 3.500351 38 H 3.769278 1.992706 4.082587 9.652316 1.934924 39 H 5.246849 3.540255 4.826748 11.463729 2.713361 40 H 7.577844 5.922271 5.387353 15.027094 4.725781 41 H 7.554693 5.218440 5.569679 13.929749 4.711382 42 H 6.374789 3.227741 2.152807 12.896415 3.924953 43 H 3.356706 7.350404 8.732251 7.730808 5.807802 44 H 7.161857 2.101101 2.150378 12.001081 4.923961 45 H 4.090999 8.430779 10.130975 5.633760 7.125988 46 H 2.472334 5.646430 7.817274 5.650043 4.743967 47 H 5.836486 9.801798 11.668848 3.492020 8.899849 48 H 4.856298 7.559682 9.748027 3.492521 7.153799 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528223 0.000000 14 C 1.532140 3.910868 3.075599 0.000000 15 C 1.507521 2.900488 3.870881 2.495283 0.000000 16 C 3.167048 3.088358 1.393887 3.838214 4.492068 17 C 3.566954 3.638557 1.394847 3.628173 4.912569 18 C 3.672774 4.411363 5.890095 4.293257 2.217667 19 C 4.447830 4.387818 2.448940 4.861250 5.831792 20 C 4.744532 4.798099 2.438510 4.689342 6.168511 21 C 4.829743 2.528403 3.456385 6.032855 5.413937 22 C 3.915463 4.550945 6.181931 4.770537 2.436321 23 C 5.075479 5.073380 2.792502 5.193766 6.529322 24 C 4.940981 5.523121 7.020979 5.352686 3.585935 25 C 5.612396 3.475133 4.082723 6.531259 6.171737 26 C 6.160035 6.702660 8.326465 6.588459 4.722506 27 C 5.225786 5.709716 7.008734 5.442087 4.126389 28 C 7.353889 7.816239 9.424181 7.674006 5.972474 29 C 6.587166 6.980053 8.277197 6.709960 5.511085 30 C 7.538243 7.937810 9.403590 7.727633 6.302779 31 C 8.918950 9.261420 10.705315 9.041635 7.719889 32 H 1.093373 2.820526 2.635026 2.149405 2.110281 33 H 2.842355 1.091646 3.462441 4.184077 2.624483 34 H 2.746386 1.088996 2.863282 4.224672 3.072183 35 H 2.167524 4.191355 3.541636 1.090540 2.755535 36 H 2.171110 4.245546 2.704473 1.092564 3.447494 37 H 2.163682 4.706011 4.018137 1.092475 2.726297 38 H 3.224457 2.424210 2.713716 3.780613 3.754827 39 H 3.754470 3.880307 2.130390 3.633503 4.938751 40 H 5.160774 5.067976 3.424295 5.641888 6.474509 41 H 5.625564 5.706125 3.422494 5.392027 7.024174 42 H 4.987901 2.864176 3.752759 6.272075 5.568965 43 H 4.950324 5.421571 7.181495 5.813791 3.495962 44 H 6.467541 4.458241 4.880703 7.254565 7.021166 45 H 6.338571 6.920449 8.607296 6.861658 4.845982 46 H 4.582748 5.062486 6.147604 4.727586 3.726329 47 H 8.289236 8.742007 10.415481 8.629887 6.866071 48 H 7.054319 7.379532 8.512972 7.064512 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796653 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135511 2.424625 0.000000 21 C 3.512032 4.146761 6.838799 4.231524 4.779856 22 C 6.655487 7.280579 1.367523 8.010895 8.550740 23 C 2.364916 2.384082 8.635226 1.385969 1.384973 24 C 7.900457 7.769710 1.475712 9.253982 9.142553 25 C 4.684212 4.172535 7.311520 5.295702 4.835376 26 C 9.124040 9.134247 2.510025 10.489318 10.501494 27 C 8.073574 7.529091 2.484006 9.380056 8.907225 28 C 10.313297 10.122982 3.780484 11.671272 11.503097 29 C 9.392342 8.694613 3.763632 10.680606 10.061098 30 C 10.434848 9.928075 4.269692 11.759582 11.305320 31 C 11.782573 11.147448 5.704860 13.092291 12.514230 32 H 2.751665 3.850940 4.310081 3.981708 4.821156 33 H 4.138221 4.472348 3.619462 5.461280 5.724322 34 H 2.923705 4.160192 4.698441 4.202711 5.157795 35 H 4.564614 3.834066 4.109978 5.586504 4.990250 36 H 3.376048 3.006292 5.356501 4.162988 3.855158 37 H 4.557574 4.631620 4.321698 5.526002 5.585391 38 H 3.997467 2.872514 4.912982 5.045490 4.186857 39 H 3.350781 1.082977 6.587295 3.865980 2.145394 40 H 2.151584 3.865424 8.647362 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413255 4.633358 7.090263 4.059846 5.146853 43 H 7.572764 8.317650 2.212348 8.917907 9.574971 44 H 5.568684 4.711571 8.037493 6.063693 5.265608 45 H 9.261988 9.535341 2.740330 10.627871 10.875427 46 H 7.296584 6.558263 2.673215 8.560907 7.928045 47 H 11.252679 11.158001 4.654811 12.618308 12.535831 48 H 9.717655 8.765318 4.630805 10.952075 10.099494 21 22 23 24 25 21 C 0.000000 22 C 6.887656 0.000000 23 C 4.793471 8.844206 0.000000 24 C 7.842666 2.537908 9.783345 0.000000 25 C 2.091263 7.715994 5.337627 8.015515 0.000000 26 C 8.968348 3.031608 11.090589 1.400527 9.218756 27 C 7.911470 3.763480 9.721497 1.400276 7.722497 28 C 9.998740 4.411699 12.189114 2.421695 10.037687 29 C 9.059202 4.946476 10.951834 2.422007 8.677678 30 C 10.040616 5.207961 12.127604 2.794165 9.793291 31 C 11.272580 6.619174 13.399296 4.229355 10.873828 32 H 4.832718 4.221127 4.846486 5.693970 5.970460 33 H 3.238989 3.841488 6.110583 4.617067 3.884518 34 H 2.644548 4.518948 5.146549 5.956942 4.136226 35 H 6.343381 4.880548 5.735459 4.918468 6.513520 36 H 6.019935 5.791781 4.337652 6.413285 6.495697 37 H 6.910566 4.657051 5.955719 5.393464 7.551914 38 H 3.704744 5.656217 5.087456 5.588545 3.184610 39 H 4.596158 7.261511 3.369174 7.389677 4.183268 40 H 4.721939 8.516110 2.161383 9.973621 6.026177 41 H 5.584368 9.420552 2.144243 9.811921 5.309307 42 H 1.080325 6.935342 4.875570 8.213256 3.150623 43 H 7.626664 1.079884 9.814449 2.942685 8.520571 44 H 3.135518 8.553127 5.900931 8.605634 1.080409 45 H 9.184089 2.744611 11.344263 2.162192 9.659268 46 H 7.221671 4.025468 8.807192 2.146568 6.913552 47 H 10.898902 5.074873 13.184650 3.404355 11.000247 48 H 9.326547 5.884768 11.093076 3.404982 8.707070 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803859 6.149268 8.073750 7.527735 8.391018 33 H 5.757247 4.827828 6.831821 6.066392 6.965056 34 H 7.023125 6.362136 8.230354 7.672202 8.516967 35 H 6.212279 4.762132 7.163623 5.942693 7.048669 36 H 7.669784 6.422931 8.738821 7.661599 8.736430 37 H 6.492532 5.654629 7.606967 6.901258 7.786406 38 H 6.948033 5.177568 7.789648 6.253873 7.489183 39 H 8.782714 6.971053 9.663699 8.043911 9.336452 40 H 11.150945 10.207261 12.381630 11.535067 12.558634 41 H 11.193662 9.449167 12.122511 10.524421 11.819335 42 H 9.270605 8.448083 10.383191 9.653435 10.557774 43 H 2.929508 4.299331 4.257942 5.300039 5.282921 44 H 9.812625 8.162079 10.524272 8.998149 10.153004 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797706 0.000000 33 H 8.279423 3.311500 0.000000 34 H 9.881259 2.593546 1.778255 0.000000 35 H 8.298017 3.058455 4.283613 4.731033 0.000000 36 H 10.024125 2.492618 4.743877 4.530639 1.775885 37 H 9.105308 2.474385 4.898076 4.856640 1.774421 38 H 8.656171 4.034876 2.572570 3.479096 3.481418 39 H 10.486857 4.306806 4.508518 4.617314 3.519983 40 H 13.918054 4.511803 6.141406 4.678099 6.462067 41 H 12.964690 5.797129 6.571480 6.157621 5.546159 42 H 11.837980 4.756417 3.632101 2.540626 6.742265 43 H 6.622842 5.156465 4.671868 5.293200 5.938650 44 H 11.138364 6.907503 4.774782 5.187891 7.120398 45 H 4.583639 6.828257 6.011988 7.076055 6.644556 46 H 4.597385 5.589712 4.282793 5.827150 3.960539 47 H 2.675785 8.947616 7.746420 9.088394 8.163706 48 H 2.675810 8.059889 6.517120 8.175256 6.187999 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979974 4.815645 0.000000 39 H 3.152191 4.691196 2.393736 0.000000 40 H 4.970885 6.179652 6.022944 4.948342 0.000000 41 H 4.520039 6.286687 4.733832 2.493972 4.298048 42 H 6.246016 7.042926 4.522103 5.254220 4.318625 43 H 6.830370 5.623670 6.644704 8.319347 9.355843 44 H 7.183408 8.308058 3.708464 4.557889 6.825085 45 H 7.949714 6.655199 7.500018 9.294444 11.201734 46 H 5.631408 5.100152 4.218973 5.944179 9.440416 47 H 9.706764 8.492935 8.835926 10.724544 13.291408 48 H 7.931997 7.348964 6.309240 8.009168 11.863818 41 42 43 44 45 41 H 0.000000 42 H 6.042078 0.000000 43 H 10.463756 7.606382 0.000000 44 H 5.539914 4.166540 9.360689 0.000000 45 H 11.637182 9.364441 2.295324 10.334862 0.000000 46 H 8.426024 7.827538 4.765936 7.323061 4.294904 47 H 13.175537 11.236752 4.714739 11.497085 2.454857 48 H 10.459985 10.014360 6.315968 8.904327 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833754 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9419730321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8998557526 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.33D-15 for 1856. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1856. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2382 721. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 4 cycles NFock= 4 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 0.000000500 -0.000003422 -0.000002337 2 9 0.000000397 -0.000002235 -0.000000352 3 9 -0.000000375 0.000002014 0.000000450 4 8 -0.000000385 0.000001696 0.000000546 5 7 0.000000096 -0.000000869 0.000003350 6 7 -0.000000031 -0.000000395 -0.000001507 7 7 0.000000008 0.000000607 0.000004053 8 7 0.000000289 -0.000000932 0.000005541 9 7 -0.000000479 0.000001874 -0.000000509 10 6 -0.000000006 0.000000143 0.000000247 11 6 0.000000018 -0.000000270 -0.000001745 12 6 0.000000273 -0.000001364 0.000001424 13 6 -0.000000114 0.000000660 0.000000188 14 6 -0.000000255 0.000001091 -0.000003105 15 6 0.000000263 -0.000001313 -0.000001867 16 6 0.000000205 -0.000000537 -0.000000031 17 6 -0.000000409 0.000002418 0.000000587 18 6 0.000000245 -0.000001487 -0.000001749 19 6 -0.000000096 -0.000000158 -0.000000088 20 6 -0.000000471 0.000002843 0.000000670 21 6 0.000000403 -0.000001633 0.000004205 22 6 0.000000557 -0.000003279 -0.000002154 23 6 -0.000000191 0.000001524 0.000000473 24 6 0.000000130 -0.000000824 -0.000001541 25 6 0.000000036 0.000000670 0.000005613 26 6 0.000000264 -0.000001737 -0.000002098 27 6 -0.000000187 0.000000917 -0.000000807 28 6 0.000000034 -0.000001073 -0.000001766 29 6 -0.000000242 0.000001539 -0.000000489 30 6 -0.000000149 0.000000622 -0.000001048 31 6 -0.000000056 0.000001406 -0.000000829 32 1 0.000000214 -0.000001401 -0.000002111 33 1 0.000000320 -0.000001492 0.000001602 34 1 0.000000443 -0.000002539 0.000001059 35 1 -0.000000451 0.000002156 -0.000002666 36 1 -0.000000383 0.000001717 -0.000003046 37 1 -0.000000207 0.000000679 -0.000004427 38 1 -0.000000246 0.000001819 0.000001882 39 1 -0.000000521 0.000003409 0.000000806 40 1 0.000000224 -0.000001171 -0.000000182 41 1 -0.000000716 0.000004210 0.000000942 42 1 0.000000529 -0.000002832 0.000003730 43 1 0.000000719 -0.000004333 -0.000002311 44 1 -0.000000147 0.000001631 0.000006540 45 1 0.000000466 -0.000003049 -0.000002541 46 1 -0.000000310 0.000001617 -0.000000467 47 1 0.000000286 -0.000001808 -0.000002120 48 1 -0.000000497 0.000002895 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006540 RMS 0.000001801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000039 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= 2.68D-11 DEPred=-8.00D-12 R=-3.35D+00 Trust test=-3.35D+00 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 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 --- 0.00182 0.00322 0.00351 0.00527 0.00576 Eigenvalues --- 0.00815 0.00924 0.01196 0.01422 0.01493 Eigenvalues --- 0.01695 0.01846 0.01933 0.02091 0.02101 Eigenvalues --- 0.02151 0.02160 0.02172 0.02195 0.02202 Eigenvalues --- 0.02213 0.02216 0.02218 0.02231 0.02250 Eigenvalues --- 0.02259 0.02276 0.02288 0.02314 0.02471 Eigenvalues --- 0.02511 0.02624 0.02707 0.03191 0.03898 Eigenvalues --- 0.04932 0.05138 0.05307 0.05569 0.05612 Eigenvalues --- 0.05690 0.05984 0.06458 0.06546 0.06962 Eigenvalues --- 0.07581 0.08322 0.08417 0.09317 0.12447 Eigenvalues --- 0.14609 0.15281 0.15652 0.15933 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16019 Eigenvalues --- 0.16027 0.16080 0.16165 0.16389 0.17107 Eigenvalues --- 0.17557 0.19364 0.19951 0.21956 0.22248 Eigenvalues --- 0.22746 0.22955 0.23335 0.23894 0.24051 Eigenvalues --- 0.24196 0.24729 0.24798 0.25002 0.25117 Eigenvalues --- 0.25282 0.25747 0.25879 0.26517 0.27341 Eigenvalues --- 0.28219 0.28996 0.29494 0.30425 0.31872 Eigenvalues --- 0.32431 0.32854 0.33605 0.34509 0.34519 Eigenvalues --- 0.34554 0.34623 0.34703 0.34872 0.35049 Eigenvalues --- 0.35434 0.35489 0.35533 0.35571 0.35650 Eigenvalues --- 0.35733 0.35760 0.36005 0.36067 0.36219 Eigenvalues --- 0.36406 0.40365 0.41348 0.42012 0.42671 Eigenvalues --- 0.43049 0.43540 0.44274 0.45714 0.46361 Eigenvalues --- 0.46565 0.46845 0.47490 0.47686 0.47854 Eigenvalues --- 0.47948 0.48981 0.49672 0.50270 0.51935 Eigenvalues --- 0.52604 0.53672 0.54842 0.56359 0.61070 Eigenvalues --- 0.64968 0.65501 1.28819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.71287556D-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= 1.81989897D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003675 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 -0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 -0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.09560 A78 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A81 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 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 -2.84308 0.00000 0.00000 0.00000 0.00000 -2.84307 D6 -0.75734 0.00000 0.00000 0.00000 0.00000 -0.75733 D7 1.35588 -0.00000 0.00000 0.00000 0.00000 1.35588 D8 3.03743 -0.00000 0.00000 -0.00001 -0.00001 3.03742 D9 0.00984 0.00000 0.00000 0.00000 0.00000 0.00984 D10 -1.02798 -0.00000 0.00000 -0.00001 -0.00001 -1.02799 D11 1.05835 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0.00000 0.00000 0.00000 1.20388 D48 -3.07139 0.00000 0.00000 -0.00000 -0.00000 -3.07139 D49 0.06379 -0.00000 0.00000 -0.00001 -0.00001 0.06378 D50 1.14894 -0.00000 0.00000 -0.00000 -0.00000 1.14894 D51 -1.99907 -0.00000 0.00000 -0.00001 -0.00001 -1.99907 D52 -0.96975 0.00000 0.00000 -0.00000 -0.00000 -0.96976 D53 2.16542 -0.00000 0.00000 -0.00001 -0.00001 2.16542 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98381 0.00000 0.00000 -0.00000 -0.00000 -0.98381 D56 -3.07151 0.00000 0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07249 -0.00000 0.00000 -0.00000 -0.00000 -1.07249 D58 3.10833 -0.00000 0.00000 -0.00000 -0.00000 3.10833 D59 1.02062 -0.00000 0.00000 -0.00000 -0.00000 1.02062 D60 -3.12413 0.00000 0.00000 -0.00000 -0.00000 -3.12413 D61 1.05669 0.00000 0.00000 -0.00000 -0.00000 1.05669 D62 -1.03101 0.00000 0.00000 -0.00000 -0.00000 -1.03101 D63 1.93003 -0.00000 0.00000 -0.00001 -0.00001 1.93002 D64 -1.22218 -0.00000 0.00000 -0.00001 -0.00001 -1.22219 D65 -2.17097 -0.00000 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0.00000 0.00000 3.13449 D84 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D85 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12333 0.00000 0.00000 -0.00000 -0.00000 -3.12333 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 -2.92636 D90 0.21690 -0.00000 0.00000 -0.00005 -0.00005 0.21686 D91 0.22996 -0.00000 0.00000 -0.00005 -0.00005 0.22991 D92 -2.91001 -0.00000 0.00000 -0.00005 -0.00005 -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 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13064 -0.00000 0.00000 -0.00000 -0.00000 -3.13064 D102 0.02405 -0.00000 0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11917 -0.00000 0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00624 -0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13695 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 3.12347 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01142 0.00000 0.00000 0.00000 0.00000 -0.01142 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 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.353706D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763099 -1.701500 2.596168 2 9 0 -3.549696 -0.999433 1.766634 3 9 0 -6.991889 -0.956776 -1.398855 4 8 0 -0.814834 0.236369 -1.265749 5 7 0 -2.119029 2.019097 0.700652 6 7 0 1.555729 -1.052756 0.249881 7 7 0 -1.848830 2.725737 -0.421626 8 7 0 -3.658608 3.572126 0.623578 9 7 0 8.633007 0.990576 -1.670401 10 6 0 -1.514118 -0.222417 -0.134660 11 6 0 -0.878739 -1.580936 0.288736 12 6 0 -1.367029 0.817475 1.003926 13 6 0 -2.998756 -0.433015 -0.467689 14 6 0 -0.818926 -2.561883 -0.886688 15 6 0 0.489456 -1.408517 0.897780 16 6 0 -3.943050 -0.805879 0.487404 17 6 0 -3.470909 -0.247658 -1.767040 18 6 0 2.658963 -0.984343 1.074869 19 6 0 -5.286157 -0.988159 0.208269 20 6 0 -4.810078 -0.419939 -2.100255 21 6 0 -3.203604 2.529734 1.300547 22 6 0 2.417505 -1.300504 2.383250 23 6 0 -5.695425 -0.787285 -1.100570 24 6 0 3.954000 -0.573999 0.498481 25 6 0 -2.799163 3.644567 -0.421939 26 6 0 5.152193 -0.726522 1.207387 27 6 0 3.990397 -0.017041 -0.785749 28 6 0 6.357600 -0.323755 0.655625 29 6 0 5.190413 0.387227 -1.349071 30 6 0 6.379635 0.236248 -0.627199 31 6 0 7.625818 0.653141 -1.204261 32 1 0 -1.530270 -1.997729 1.061559 33 1 0 -0.312856 1.081526 1.107302 34 1 0 -1.734968 0.429343 1.952550 35 1 0 -0.160240 -2.178848 -1.666877 36 1 0 -1.815057 -2.714622 -1.308695 37 1 0 -0.436407 -3.527126 -0.546855 38 1 0 -1.012599 1.183201 -1.366182 39 1 0 -2.758074 0.032999 -2.532505 40 1 0 -5.983074 -1.274456 0.985454 41 1 0 -5.163991 -0.273616 -3.113404 42 1 0 -3.612925 2.120599 2.212779 43 1 0 3.102412 -1.307337 3.218118 44 1 0 -2.866828 4.390551 -1.200536 45 1 0 5.152724 -1.174160 2.194932 46 1 0 3.064096 0.097026 -1.336062 47 1 0 7.280623 -0.446636 1.210518 48 1 0 5.210058 0.820122 -2.342759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447609 0.000000 3 F 8.755264 4.676626 0.000000 4 O 4.599958 4.266382 6.292639 0.000000 5 N 5.073705 3.506373 6.083462 2.957326 0.000000 6 N 2.560116 5.326232 8.705705 3.094923 4.810750 7 N 5.960678 4.643094 6.400542 2.824649 1.353460 8 N 7.159171 4.713554 5.975947 4.773247 2.188183 9 N 9.348066 12.813726 15.748120 9.486531 11.058300 10 C 3.851081 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107465 6.372451 2.392301 3.829913 12 C 3.663048 2.940563 6.368702 2.407079 1.449611 13 C 5.014761 2.369928 4.133583 2.419605 2.855135 14 C 3.920886 4.115637 6.398762 2.823812 5.019491 15 C 1.745062 4.151747 7.838948 3.014578 4.311797 16 C 5.234201 1.352264 3.588337 3.734376 3.369424 17 C 6.251245 3.613616 3.610499 2.745962 3.613206 18 C 2.534357 6.247096 9.962882 4.363015 5.655961 19 C 6.542508 2.333222 2.343790 4.864660 4.395080 20 C 7.399938 4.108187 2.353817 4.133898 4.586472 21 C 5.942786 3.576596 5.813228 4.189465 1.340496 22 C 1.715573 6.006525 10.146878 5.111280 5.867795 23 C 7.497612 3.587481 1.341089 4.989520 4.889866 24 C 3.981633 7.621985 11.115705 5.148883 6.606565 25 C 7.097824 5.188438 6.301243 4.033037 2.089245 26 C 4.705682 8.724111 12.422730 6.530619 7.788830 27 C 4.968925 8.020770 11.039457 4.835790 6.609109 28 C 6.079666 9.992267 13.521481 7.446425 8.794556 29 C 6.287193 9.381894 12.256316 6.007720 7.764811 30 C 6.759471 10.288292 13.446799 7.222752 8.784590 31 C 8.190514 11.681153 14.707381 8.451160 10.022802 32 H 2.775305 2.360467 6.080008 3.304452 4.075756 33 H 3.334611 3.904132 7.419230 2.568589 2.075250 34 H 3.345905 2.317154 6.386584 3.352810 2.059628 35 H 4.387934 4.966732 6.945266 2.534299 5.202383 36 H 4.787615 3.925365 5.467882 3.116189 5.151501 37 H 3.827573 4.629690 7.092738 3.850183 5.928581 38 H 5.212947 4.584244 6.350786 0.972465 2.488918 39 H 6.458361 4.491678 4.493329 2.328563 3.847891 40 H 6.948929 2.570449 2.608363 5.836198 5.085219 41 H 8.352752 5.191101 2.597613 4.752797 5.392157 42 H 5.822801 3.152403 5.825078 4.845595 2.128041 43 H 2.452462 6.815581 11.105595 6.150846 6.683281 44 H 8.043905 6.190503 6.756431 4.633806 3.130097 45 H 4.439357 8.714705 12.667051 7.041141 8.081346 46 H 4.898134 7.387231 10.111245 3.882069 5.891294 47 H 6.780326 10.858667 14.518046 8.493222 9.731045 48 H 7.108236 9.845363 12.366722 6.148174 8.025920 6 7 8 9 10 6 N 0.000000 7 N 5.130200 0.000000 8 N 6.979863 2.254800 0.000000 9 N 7.612526 10.697622 12.767558 0.000000 10 C 3.203325 2.980938 4.424062 10.334118 0.000000 11 C 2.491409 4.471367 5.864626 10.046104 1.558379 12 C 3.550896 2.430184 3.603345 10.352908 1.548996 13 C 4.652130 3.361869 4.203263 11.780112 1.536037 14 C 3.034508 5.407024 6.926093 10.127843 2.553808 15 C 1.297412 4.929550 6.487559 8.869533 2.546973 16 C 5.509440 4.205283 4.389348 12.885673 2.574316 17 C 5.475696 3.644497 4.510103 12.167471 2.548398 18 C 1.379280 6.026971 7.802357 6.864839 4.411133 19 C 6.842317 5.099510 4.859794 14.184072 3.864225 20 C 6.815210 4.634875 4.968071 13.523715 3.842647 21 C 6.048916 2.199934 1.323592 12.300443 3.533909 22 C 2.314152 6.502273 7.984868 7.766183 4.791638 23 C 7.380611 5.253435 5.111338 14.449548 4.328439 24 C 2.458194 6.738523 8.669361 5.389345 5.515867 25 C 6.440595 1.321886 1.355359 11.802408 4.085026 26 C 3.736014 7.974089 9.820867 4.831786 6.818718 27 C 2.841275 6.461578 8.565956 4.832362 5.546691 28 C 4.873812 8.820735 10.747249 3.509321 7.911938 29 C 4.223876 7.475274 9.609376 3.509806 6.840847 30 C 5.069603 8.599271 10.651707 2.595181 7.922393 31 C 6.470750 9.730217 11.798295 1.159990 9.243867 32 H 3.327940 4.961094 5.978707 10.940099 2.140779 33 H 2.963434 2.720343 4.198945 9.367623 2.164664 34 H 3.990537 3.305011 3.917096 10.997075 2.197729 35 H 2.808307 5.334505 7.110448 9.347002 2.829893 36 H 4.068556 5.512307 6.830487 11.091499 2.771282 37 H 3.275042 6.411623 7.883646 10.194422 3.500352 38 H 3.769279 1.992709 4.082582 9.652324 1.934924 39 H 5.246849 3.540250 4.826721 11.463721 2.713360 40 H 7.577847 5.922279 5.387341 15.027100 4.725781 41 H 7.554693 5.218437 5.569645 13.929738 4.711382 42 H 6.374805 3.227741 2.152807 12.896468 3.924944 43 H 3.356706 7.350389 8.732250 7.730815 5.807798 44 H 7.161864 2.101101 2.150378 12.001117 4.923960 45 H 4.091007 8.430738 10.130941 5.633759 7.125980 46 H 2.472324 5.646517 7.817369 5.650042 4.743991 47 H 5.836490 9.801773 11.668835 3.492021 8.899845 48 H 4.856292 7.559763 9.748124 3.492520 7.153819 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526732 2.528222 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900491 3.870882 2.495283 0.000000 16 C 3.167047 3.088358 1.393887 3.838206 4.492069 17 C 3.566958 3.638553 1.394847 3.628177 4.912570 18 C 3.672774 4.411371 5.890096 4.293256 2.217667 19 C 4.447830 4.387818 2.448940 4.861243 5.831794 20 C 4.744535 4.798095 2.438510 4.689346 6.168513 21 C 4.829738 2.528403 3.456371 6.032847 5.413939 22 C 3.915463 4.550942 6.181931 4.770540 2.436321 23 C 5.075481 5.073378 2.792502 5.193763 6.529324 24 C 4.940980 5.523136 7.020982 5.352681 3.585935 25 C 5.612394 3.475132 4.082720 6.531259 6.171736 26 C 6.160040 6.702655 8.326463 6.588472 4.722509 27 C 5.225780 5.709761 7.008741 5.442058 4.126386 28 C 7.353892 7.816241 9.424180 7.674013 5.972476 29 C 6.587160 6.980097 8.277205 6.709933 5.511083 30 C 7.538242 7.937834 9.403594 7.727623 6.302779 31 C 8.918948 9.261447 10.705319 9.041623 7.719889 32 H 1.093373 2.820522 2.635030 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184081 2.624485 34 H 2.746385 1.088996 2.863281 4.224670 3.072187 35 H 2.167524 4.191358 3.541632 1.090540 2.755535 36 H 2.171110 4.245545 2.704471 1.092564 3.447494 37 H 2.163683 4.706011 4.018136 1.092475 2.726297 38 H 3.224457 2.424209 2.713718 3.780618 3.754823 39 H 3.754475 3.880303 2.130390 3.633513 4.938752 40 H 5.160773 5.067976 3.424295 5.641879 6.474511 41 H 5.625569 5.706120 3.422494 5.392033 7.024177 42 H 4.987893 2.864176 3.752740 6.272062 5.568969 43 H 4.950323 5.421566 7.181494 5.813795 3.495962 44 H 6.467541 4.458241 4.880702 7.254566 7.021165 45 H 6.338581 6.920426 8.607292 6.861688 4.845988 46 H 4.582737 5.062555 6.147617 4.727536 3.726323 47 H 8.289240 8.741999 10.415478 8.629903 6.866074 48 H 7.054310 7.379592 8.512982 7.064471 6.144266 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630501 6.796653 0.000000 19 C 1.383863 2.783039 7.992242 0.000000 20 C 2.756205 1.390714 8.135511 2.424625 0.000000 21 C 3.512021 4.146738 6.838813 4.231508 4.779830 22 C 6.655489 7.280577 1.367523 8.010899 8.550740 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900462 7.769708 1.475712 9.253986 9.142551 25 C 4.684213 4.172523 7.311524 5.295701 4.835363 26 C 9.124041 9.134244 2.510026 10.489320 10.501492 27 C 8.073585 7.529091 2.484007 9.380063 8.907223 28 C 10.313299 10.122979 3.780484 11.671274 11.503094 29 C 9.392352 8.694612 3.763632 10.680613 10.061094 30 C 10.434855 9.928073 4.269693 11.759587 11.305316 31 C 11.782580 11.147445 5.704861 13.092296 12.514225 32 H 2.751667 3.850948 4.310081 3.981711 4.821165 33 H 4.138222 4.472345 3.619471 5.461280 5.724319 34 H 2.923705 4.160189 4.698453 4.202710 5.157791 35 H 4.564605 3.834066 4.109978 5.586496 4.990248 36 H 3.376037 3.006300 5.356500 4.162978 3.855164 37 H 4.557567 4.631627 4.321695 5.525996 5.585397 38 H 3.997470 2.872514 4.912977 5.045493 4.186857 39 H 3.350781 1.082977 6.587292 3.865980 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409944 41 H 3.839248 2.163307 8.901988 3.399854 1.083114 42 H 3.413235 4.633332 7.090281 4.059820 5.146821 43 H 7.572766 8.317648 2.212349 8.917912 9.574971 44 H 5.568687 4.711562 8.037494 6.063695 5.265599 45 H 9.261986 9.535339 2.740332 10.627872 10.875427 46 H 7.296600 6.558265 2.673216 8.560917 7.928043 47 H 11.252679 11.157996 4.654811 12.618308 12.535828 48 H 9.717669 8.765318 4.630806 10.952084 10.099490 21 22 23 24 25 21 C 0.000000 22 C 6.887658 0.000000 23 C 4.793448 8.844208 0.000000 24 C 7.842689 2.537909 9.783346 0.000000 25 C 2.091263 7.715985 5.337620 8.015528 0.000000 26 C 8.968346 3.031605 11.090589 1.400527 9.218741 27 C 7.911532 3.763485 9.721498 1.400276 7.722555 28 C 9.998748 4.411698 12.189114 2.421695 10.037681 29 C 9.059268 4.946481 10.951835 2.422008 8.677740 30 C 10.040656 5.207964 12.127604 2.794166 9.793320 31 C 11.272624 6.619176 13.399295 4.229356 10.873863 32 H 4.832710 4.221127 4.846493 5.693969 5.970457 33 H 3.238993 3.841481 6.110581 4.617087 3.884518 34 H 2.644549 4.518950 5.146547 5.956960 4.136226 35 H 6.343375 4.880551 5.735453 4.918464 6.513520 36 H 6.019923 5.791784 4.337649 6.413281 6.495697 37 H 6.910558 4.657056 5.955719 5.393455 7.551913 38 H 3.704740 5.656204 5.087457 5.588544 3.184609 39 H 4.596135 7.261507 3.369174 7.389673 4.183252 40 H 4.721926 8.516116 2.161383 9.973626 6.026178 41 H 5.584340 9.420551 2.144243 9.811917 5.309290 42 H 1.080325 6.935351 4.875539 8.213284 3.150623 43 H 7.626666 1.079884 9.814451 2.942688 8.520560 44 H 3.135518 8.553116 5.900927 8.605644 1.080409 45 H 9.184061 2.744604 11.344265 2.162193 9.659227 46 H 7.221762 4.025475 8.807194 2.146568 6.913644 47 H 10.898894 5.074870 13.184649 3.404355 11.000225 48 H 9.326637 5.884774 11.093076 3.404982 8.707162 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803862 6.149263 8.073752 7.527731 8.391017 33 H 5.757240 4.827885 6.831824 6.066448 6.965087 34 H 7.023125 6.362181 8.230361 7.672247 8.516994 35 H 6.212293 4.762099 7.163632 5.942661 7.048658 36 H 7.669796 6.422905 8.738828 7.661573 8.736421 37 H 6.492549 5.654588 7.606975 6.901218 7.786390 38 H 6.948018 5.177591 7.789638 6.253896 7.489188 39 H 8.782709 6.971049 9.663693 8.043906 9.336446 40 H 11.150948 10.207270 12.381634 11.535077 12.558640 41 H 11.193660 9.449161 12.122507 10.524413 11.819327 42 H 9.270610 8.448147 10.383206 9.653503 10.557818 43 H 2.929503 4.299341 4.257940 5.300048 5.282926 44 H 9.812605 8.162135 10.524262 8.998211 10.153031 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279456 3.311496 0.000000 34 H 9.881289 2.593540 1.778255 0.000000 35 H 8.298004 3.058455 4.283620 4.731034 0.000000 36 H 10.024114 2.492618 4.743879 4.530635 1.775885 37 H 9.105289 2.474386 4.898079 4.856638 1.774421 38 H 8.656179 4.034876 2.572568 3.479095 3.481423 39 H 10.486850 4.306815 4.508514 4.617310 3.519989 40 H 13.918061 4.511804 6.141406 4.678098 6.462057 41 H 12.964681 5.797139 6.571476 6.157617 5.546159 42 H 11.838030 4.756405 3.632108 2.540627 6.742255 43 H 6.622848 5.156465 4.671859 5.293200 5.938653 44 H 11.138396 6.907502 4.774781 5.187891 7.120400 45 H 4.583638 6.828266 6.011957 7.076036 6.644588 46 H 4.597385 5.589704 4.282882 5.827214 3.960478 47 H 2.675786 8.947620 7.746409 9.088390 8.163724 48 H 2.675810 8.059881 6.517195 8.175315 6.187951 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979983 4.815648 0.000000 39 H 3.152207 4.691208 2.393732 0.000000 40 H 4.970871 6.179644 6.022947 4.948343 0.000000 41 H 4.520049 6.286696 4.733832 2.493972 4.298048 42 H 6.245996 7.042914 4.522099 5.254194 4.318602 43 H 6.830372 5.623675 6.644690 8.319342 9.355849 44 H 7.183411 8.308059 3.708463 4.557875 6.825089 45 H 7.949742 6.655241 7.499993 9.294440 11.201736 46 H 5.631363 5.100083 4.219019 5.944177 9.440428 47 H 9.706780 8.492957 8.835908 10.724537 13.291410 48 H 7.931957 7.348905 6.309278 8.009163 11.863829 41 42 43 44 45 41 H 0.000000 42 H 6.042044 0.000000 43 H 10.463755 7.606392 0.000000 44 H 5.539899 4.166540 9.360675 0.000000 45 H 11.637183 9.364420 2.295305 10.334816 0.000000 46 H 8.426016 7.827626 4.765948 7.323154 4.294904 47 H 13.175533 11.236752 4.714733 11.497056 2.454855 48 H 10.459974 10.014449 6.315980 8.904421 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833759 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9419491500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8998318446 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.89D-15 for 3131. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1381 814. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3131. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1295 818. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 4 cycles NFock= 4 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 0.000000560 -0.000003477 -0.000002300 2 9 0.000000383 -0.000002285 -0.000000368 3 9 -0.000000362 0.000001978 0.000000440 4 8 -0.000000256 0.000001666 0.000000668 5 7 0.000000202 -0.000000894 0.000003218 6 7 0.000000059 -0.000000510 -0.000001612 7 7 -0.000000010 0.000000545 0.000004130 8 7 0.000000357 -0.000000672 0.000005654 9 7 -0.000000359 0.000001917 -0.000000538 10 6 -0.000000024 0.000000122 0.000000174 11 6 0.000000029 -0.000000411 -0.000001813 12 6 0.000000277 -0.000001288 0.000001503 13 6 -0.000000128 0.000000675 0.000000268 14 6 -0.000000283 0.000001203 -0.000003020 15 6 0.000000152 -0.000001124 -0.000001835 16 6 0.000000138 -0.000000559 -0.000000059 17 6 -0.000000395 0.000002384 0.000000579 18 6 0.000000236 -0.000001442 -0.000001747 19 6 -0.000000016 -0.000000167 -0.000000004 20 6 -0.000000489 0.000002857 0.000000655 21 6 0.000000384 -0.000001710 0.000004171 22 6 0.000000523 -0.000003243 -0.000002170 23 6 -0.000000224 0.000001598 0.000000418 24 6 0.000000110 -0.000000817 -0.000001569 25 6 -0.000000059 0.000000592 0.000005506 26 6 0.000000230 -0.000001728 -0.000002027 27 6 -0.000000158 0.000000858 -0.000000791 28 6 0.000000158 -0.000001078 -0.000001796 29 6 -0.000000319 0.000001608 -0.000000559 30 6 -0.000000158 0.000000588 -0.000000964 31 6 -0.000000186 0.000001361 -0.000000822 32 1 0.000000168 -0.000001408 -0.000002158 33 1 0.000000271 -0.000001441 0.000001612 34 1 0.000000461 -0.000002549 0.000001091 35 1 -0.000000424 0.000002167 -0.000002722 36 1 -0.000000374 0.000001735 -0.000003039 37 1 -0.000000204 0.000000705 -0.000004424 38 1 -0.000000244 0.000001781 0.000001915 39 1 -0.000000617 0.000003332 0.000000774 40 1 0.000000207 -0.000001159 -0.000000186 41 1 -0.000000703 0.000004194 0.000000946 42 1 0.000000559 -0.000002846 0.000003735 43 1 0.000000707 -0.000004346 -0.000002311 44 1 -0.000000151 0.000001618 0.000006541 45 1 0.000000483 -0.000003088 -0.000002602 46 1 -0.000000288 0.000001671 -0.000000441 47 1 0.000000276 -0.000001843 -0.000002144 48 1 -0.000000501 0.000002930 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006541 RMS 0.000001802 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 0.000000036 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= 8.19D-12 DEPred=-1.35D-11 R=-6.05D-01 Trust test=-6.05D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 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 --- 0.00183 0.00321 0.00367 0.00514 0.00579 Eigenvalues --- 0.00814 0.00931 0.01177 0.01431 0.01499 Eigenvalues --- 0.01695 0.01844 0.01935 0.02093 0.02101 Eigenvalues --- 0.02149 0.02158 0.02169 0.02195 0.02203 Eigenvalues --- 0.02214 0.02216 0.02218 0.02233 0.02250 Eigenvalues --- 0.02259 0.02276 0.02288 0.02313 0.02469 Eigenvalues --- 0.02511 0.02620 0.02706 0.03214 0.03893 Eigenvalues --- 0.04932 0.05130 0.05314 0.05571 0.05612 Eigenvalues --- 0.05690 0.06005 0.06470 0.06549 0.06910 Eigenvalues --- 0.07593 0.08302 0.08387 0.09325 0.12435 Eigenvalues --- 0.14680 0.15214 0.15588 0.15933 0.15995 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16010 Eigenvalues --- 0.16032 0.16084 0.16152 0.16391 0.17119 Eigenvalues --- 0.17527 0.19387 0.19981 0.21962 0.22251 Eigenvalues --- 0.22777 0.23002 0.23338 0.23902 0.24019 Eigenvalues --- 0.24191 0.24742 0.24785 0.24996 0.25113 Eigenvalues --- 0.25298 0.25744 0.25885 0.26494 0.27383 Eigenvalues --- 0.28220 0.28992 0.29505 0.30398 0.31863 Eigenvalues --- 0.32466 0.32805 0.33607 0.34504 0.34521 Eigenvalues --- 0.34549 0.34620 0.34693 0.34859 0.35055 Eigenvalues --- 0.35427 0.35489 0.35531 0.35571 0.35654 Eigenvalues --- 0.35736 0.35759 0.36005 0.36064 0.36208 Eigenvalues --- 0.36417 0.40373 0.41316 0.42011 0.42662 Eigenvalues --- 0.43049 0.43540 0.44359 0.45760 0.46275 Eigenvalues --- 0.46523 0.46837 0.47479 0.47690 0.47855 Eigenvalues --- 0.47943 0.49016 0.49699 0.50305 0.51921 Eigenvalues --- 0.52592 0.53671 0.54856 0.56354 0.61027 Eigenvalues --- 0.64861 0.65524 1.28731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.85370107D-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= 1.83354240D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004082 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 -0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A14 1.92111 -0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 -0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 -0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 -0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 0.00000 0.00000 -0.00000 -0.00000 1.91847 A33 1.90018 -0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 0.00000 0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 2.11087 A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25126 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08399 -0.00000 0.00000 0.00000 0.00000 2.08399 A62 2.13095 0.00000 0.00000 -0.00000 -0.00000 2.13095 A63 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 0.00000 0.00000 -0.00000 -0.00000 2.08475 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00264 -0.00000 0.00000 -0.00000 -0.00000 2.00264 A67 2.12366 0.00000 0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 0.00000 0.00000 0.00000 0.00000 2.15687 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07408 A72 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 0.00000 0.00000 -0.00000 -0.00000 2.07771 A74 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A75 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A76 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.617949D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763099 -1.701511 2.596169 2 9 0 -3.549691 -0.999412 1.766644 3 9 0 -6.991894 -0.956786 -1.398834 4 8 0 -0.814836 0.236352 -1.265760 5 7 0 -2.119017 2.019102 0.700628 6 7 0 1.555726 -1.052756 0.249883 7 7 0 -1.848824 2.725729 -0.421659 8 7 0 -3.658589 3.572139 0.623551 9 7 0 8.633000 0.990605 -1.670381 10 6 0 -1.514118 -0.222422 -0.134665 11 6 0 -0.878742 -1.580939 0.288740 12 6 0 -1.367022 0.817481 1.003911 13 6 0 -2.998757 -0.433019 -0.467686 14 6 0 -0.818930 -2.561893 -0.886677 15 6 0 0.489453 -1.408519 0.897783 16 6 0 -3.943049 -0.805871 0.487414 17 6 0 -3.470915 -0.247678 -1.767038 18 6 0 2.658961 -0.984347 1.074871 19 6 0 -5.286157 -0.988152 0.208285 20 6 0 -4.810085 -0.419961 -2.100247 21 6 0 -3.203586 2.529751 1.300526 22 6 0 2.417505 -1.300514 2.383250 23 6 0 -5.695429 -0.787293 -1.100556 24 6 0 3.953997 -0.573998 0.498485 25 6 0 -2.799152 3.644563 -0.421974 26 6 0 5.152198 -0.726587 1.207363 27 6 0 3.990384 -0.016967 -0.785714 28 6 0 6.357604 -0.323813 0.655604 29 6 0 5.190399 0.387309 -1.349032 30 6 0 6.379630 0.236264 -0.627187 31 6 0 7.625812 0.653165 -1.204245 32 1 0 -1.530274 -1.997726 1.061566 33 1 0 -0.312847 1.081529 1.107281 34 1 0 -1.734958 0.429359 1.952540 35 1 0 -0.160242 -2.178865 -1.666868 36 1 0 -1.815061 -2.714632 -1.308684 37 1 0 -0.436414 -3.527135 -0.546838 38 1 0 -1.012600 1.183183 -1.366203 39 1 0 -2.758081 0.032968 -2.532509 40 1 0 -5.983072 -1.274438 0.985475 41 1 0 -5.164001 -0.273650 -3.113398 42 1 0 -3.612902 2.120628 2.212766 43 1 0 3.102414 -1.307347 3.218117 44 1 0 -2.866819 4.390539 -1.200579 45 1 0 5.152735 -1.174285 2.194881 46 1 0 3.064076 0.097150 -1.336005 47 1 0 7.280634 -0.446745 1.210475 48 1 0 5.210037 0.820261 -2.342695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447608 0.000000 3 F 8.755261 4.676625 0.000000 4 O 4.599967 4.266382 6.292641 0.000000 5 N 5.073720 3.506372 6.083468 2.957325 0.000000 6 N 2.560117 5.326226 8.705704 3.094921 4.810740 7 N 5.960694 4.643091 6.400543 2.824648 1.353460 8 N 7.159186 4.713556 5.975962 4.773249 2.188183 9 N 9.348063 12.813715 15.748123 9.486529 11.058272 10 C 3.851087 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107466 6.372449 2.392301 3.829913 12 C 3.663061 2.940562 6.368704 2.407079 1.449611 13 C 5.014763 2.369928 4.133583 2.419606 2.855136 14 C 3.920879 4.115642 6.398762 2.823808 5.019490 15 C 1.745062 4.151744 7.838946 3.014580 4.311796 16 C 5.234201 1.352264 3.588337 3.734376 3.369425 17 C 6.251247 3.613616 3.610499 2.745963 3.613211 18 C 2.534356 6.247090 9.962880 4.363018 5.655956 19 C 6.542505 2.333222 2.343790 4.864661 4.395083 20 C 7.399938 4.108187 2.353817 4.133899 4.586478 21 C 5.942799 3.576597 5.813240 4.189467 1.340496 22 C 1.715573 6.006521 10.146876 5.111288 5.867803 23 C 7.497610 3.587481 1.341089 4.989521 4.889871 24 C 3.981632 7.621978 11.115704 5.148884 6.606553 25 C 7.097840 5.188436 6.301250 4.033038 2.089245 26 C 4.705682 8.724110 12.422730 6.530627 7.788848 27 C 4.968922 8.020752 11.039457 4.835779 6.609053 28 C 6.079665 9.992264 13.521482 7.446431 8.794566 29 C 6.287190 9.381876 12.256317 6.007709 7.764755 30 C 6.759468 10.288282 13.446801 7.222750 8.784567 31 C 8.190511 11.681142 14.707384 8.451158 10.022776 32 H 2.775304 2.360468 6.080001 3.304452 4.075758 33 H 3.334630 3.904130 7.419232 2.568588 2.075250 34 H 3.345916 2.317153 6.386586 3.352810 2.059629 35 H 4.387928 4.966737 6.945270 2.534295 5.202381 36 H 4.787610 3.925374 5.467883 3.116183 5.151501 37 H 3.827562 4.629695 7.092736 3.850180 5.928581 38 H 5.212960 4.584242 6.350786 0.972465 2.488918 39 H 6.458364 4.491678 4.493329 2.328565 3.847897 40 H 6.948925 2.570449 2.608362 5.836198 5.085220 41 H 8.352751 5.191101 2.597614 4.752799 5.392164 42 H 5.822811 3.152408 5.825094 4.845597 2.128041 43 H 2.452463 6.815578 11.105592 6.150855 6.683290 44 H 8.043921 6.190501 6.756437 4.633805 3.130097 45 H 4.439358 8.714711 12.667048 7.041153 8.081392 46 H 4.898130 7.387205 10.111244 3.882045 5.891200 47 H 6.780327 10.858669 14.518046 8.493232 9.731073 48 H 7.108232 9.845340 12.366725 6.148157 8.025838 6 7 8 9 10 6 N 0.000000 7 N 5.130192 0.000000 8 N 6.979854 2.254800 0.000000 9 N 7.612527 10.697598 12.767522 0.000000 10 C 3.203321 2.980937 4.424064 10.334112 0.000000 11 C 2.491409 4.471366 5.864629 10.046106 1.558378 12 C 3.550886 2.430184 3.603346 10.352886 1.548996 13 C 4.652128 3.361868 4.203269 11.780109 1.536037 14 C 3.034511 5.407020 6.926096 10.127854 2.553807 15 C 1.297412 4.929551 6.487559 8.869534 2.546973 16 C 5.509437 4.205281 4.389354 12.885668 2.574316 17 C 5.475695 3.644499 4.510115 12.167475 2.548399 18 C 1.379280 6.026971 7.802352 6.864838 4.411132 19 C 6.842314 5.099509 4.859802 14.184069 3.864225 20 C 6.815210 4.634877 4.968086 13.523721 3.842647 21 C 6.048905 2.199934 1.323592 12.300408 3.533912 22 C 2.314152 6.502285 7.984874 7.766179 4.791642 23 C 7.380609 5.253436 5.111351 14.449550 4.328439 24 C 2.458194 6.738516 8.669346 5.389345 5.515865 25 C 6.440587 1.321886 1.355359 11.802378 4.085026 26 C 3.736009 7.974114 9.820888 4.831785 6.818723 27 C 2.841282 6.461522 8.565892 4.832362 5.546676 28 C 4.873808 8.820752 10.747260 3.509321 7.911941 29 C 4.223880 7.475218 9.609308 3.509806 6.840833 30 C 5.069603 8.599251 10.651678 2.595181 7.922387 31 C 6.470750 9.730195 11.798261 1.159990 9.243861 32 H 3.327941 4.961094 5.978711 10.940101 2.140778 33 H 2.963421 2.720345 4.198944 9.367596 2.164663 34 H 3.990527 3.305012 3.917096 10.997051 2.197729 35 H 2.808310 5.334500 7.110450 9.347014 2.829893 36 H 4.068558 5.512302 6.830492 11.091510 2.771281 37 H 3.275048 6.411620 7.883649 10.194440 3.500351 38 H 3.769278 1.992707 4.082583 9.652317 1.934924 39 H 5.246850 3.540254 4.826734 11.463728 2.713361 40 H 7.577843 5.922278 5.387349 15.027095 4.725781 41 H 7.554693 5.218441 5.569663 13.929748 4.711382 42 H 6.374793 3.227741 2.152807 12.896430 3.924947 43 H 3.356706 7.350403 8.732258 7.730808 5.807803 44 H 7.161857 2.101101 2.150378 12.001088 4.923960 45 H 4.090997 8.430789 10.130995 5.633760 7.125991 46 H 2.472337 5.646418 7.817265 5.650043 4.743965 47 H 5.836485 9.801808 11.668869 3.492020 8.899852 48 H 4.856300 7.559676 9.748024 3.492521 7.153799 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528223 0.000000 14 C 1.532140 3.910869 3.075598 0.000000 15 C 1.507521 2.900489 3.870881 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838210 4.492067 17 C 3.566955 3.638556 1.394847 3.628174 4.912569 18 C 3.672773 4.411366 5.890095 4.293256 2.217667 19 C 4.447828 4.387819 2.448940 4.861246 5.831791 20 C 4.744533 4.798098 2.438510 4.689343 6.168512 21 C 4.829740 2.528403 3.456377 6.032850 5.413937 22 C 3.915463 4.550947 6.181932 4.770536 2.436321 23 C 5.075479 5.073380 2.792502 5.193764 6.529322 24 C 4.940981 5.523125 7.020980 5.352685 3.585935 25 C 5.612394 3.475132 4.082721 6.531258 6.171737 26 C 6.160034 6.702668 8.326466 6.588454 4.722505 27 C 5.225787 5.709716 7.008733 5.442090 4.126390 28 C 7.353888 7.816247 9.424183 7.674001 5.972473 29 C 6.587167 6.980054 8.277197 6.709962 5.511086 30 C 7.538243 7.937815 9.403591 7.727631 6.302779 31 C 8.918950 9.261426 10.705316 9.041633 7.719889 32 H 1.093373 2.820525 2.635026 2.149406 2.110281 33 H 2.842355 1.091646 3.462441 4.184078 2.624484 34 H 2.746386 1.088996 2.863282 4.224672 3.072184 35 H 2.167524 4.191356 3.541635 1.090540 2.755534 36 H 2.171110 4.245545 2.704472 1.092564 3.447494 37 H 2.163682 4.706011 4.018136 1.092475 2.726296 38 H 3.224457 2.424210 2.713717 3.780614 3.754826 39 H 3.754472 3.880306 2.130390 3.633507 4.938752 40 H 5.160772 5.067977 3.424295 5.641884 6.474508 41 H 5.625565 5.706124 3.422494 5.392029 7.024175 42 H 4.987896 2.864176 3.752748 6.272067 5.568966 43 H 4.950324 5.421573 7.181496 5.813791 3.495962 44 H 6.467540 4.458241 4.880702 7.254564 7.021165 45 H 6.338569 6.920460 8.607297 6.861650 4.845980 46 H 4.582750 5.062481 6.147602 4.727594 3.726330 47 H 8.289234 8.742018 10.415483 8.629880 6.866070 48 H 7.054321 7.379531 8.512971 7.064517 6.144271 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796654 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512027 4.146749 6.838805 4.231517 4.779843 22 C 6.655488 7.280580 1.367523 8.010896 8.550741 23 C 2.364916 2.384082 8.635226 1.385969 1.384973 24 C 7.900458 7.769710 1.475712 9.253982 9.142553 25 C 4.684213 4.172530 7.311522 5.295703 4.835370 26 C 9.124041 9.134248 2.510025 10.489319 10.501494 27 C 8.073573 7.529090 2.484006 9.380056 8.907225 28 C 10.313299 10.122983 3.780483 11.671273 11.503097 29 C 9.392342 8.694612 3.763632 10.680606 10.061097 30 C 10.434849 9.928075 4.269692 11.759583 11.305319 31 C 11.782574 11.147448 5.704860 13.092292 12.514230 32 H 2.751664 3.850942 4.310081 3.981706 4.821158 33 H 4.138222 4.472348 3.619466 5.461281 5.724322 34 H 2.923706 4.160191 4.698446 4.202711 5.157794 35 H 4.564611 3.834067 4.109977 5.586501 4.990250 36 H 3.376044 3.006294 5.356500 4.162984 3.855159 37 H 4.557570 4.631622 4.321696 5.525998 5.585392 38 H 3.997469 2.872514 4.912981 5.045492 4.186858 39 H 3.350781 1.082977 6.587295 3.865980 2.145394 40 H 2.151584 3.865424 8.647362 1.082440 3.409943 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413244 4.633344 7.090270 4.059833 5.146837 43 H 7.572765 8.317651 2.212348 8.917909 9.574972 44 H 5.568686 4.711567 8.037494 6.063696 5.265605 45 H 9.261990 9.535341 2.740330 10.627872 10.875427 46 H 7.296582 6.558262 2.673215 8.560906 7.928044 47 H 11.252682 11.158002 4.654811 12.618309 12.535831 48 H 9.717654 8.765317 4.630805 10.952075 10.099493 21 22 23 24 25 21 C 0.000000 22 C 6.887662 0.000000 23 C 4.793460 8.844207 0.000000 24 C 7.842673 2.537907 9.783345 0.000000 25 C 2.091263 7.715996 5.337625 8.015518 0.000000 26 C 8.968363 3.031608 11.090589 1.400527 9.218767 27 C 7.911471 3.763479 9.721497 1.400276 7.722494 28 C 9.998756 4.411699 12.189115 2.421695 10.037698 29 C 9.059205 4.946475 10.951834 2.422007 8.677676 30 C 10.040627 5.207961 12.127604 2.794165 9.793297 31 C 11.272592 6.619173 13.399296 4.229355 10.873836 32 H 4.832714 4.221127 4.846486 5.693970 5.970458 33 H 3.238991 3.841490 6.110583 4.617073 3.884519 34 H 2.644549 4.518951 5.146549 5.956947 4.136227 35 H 6.343377 4.880547 5.735457 4.918467 6.513518 36 H 6.019928 5.791781 4.337650 6.413284 6.495695 37 H 6.910562 4.657049 5.955718 5.393461 7.551912 38 H 3.704741 5.656215 5.087458 5.588545 3.184608 39 H 4.596147 7.261512 3.369174 7.389677 4.183260 40 H 4.721934 8.516111 2.161383 9.973621 6.026179 41 H 5.584354 9.420553 2.144243 9.811921 5.309300 42 H 1.080325 6.935350 4.875554 8.213265 3.150623 43 H 7.626671 1.079884 9.814450 2.942685 8.520573 44 H 3.135518 8.553128 5.900931 8.605636 1.080409 45 H 9.184109 2.744613 11.344264 2.162192 9.659283 46 H 7.221664 4.025467 8.807190 2.146568 6.913541 47 H 10.898922 5.074874 13.184651 3.404355 11.000263 48 H 9.326546 5.884767 11.093075 3.404982 8.707064 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453951 2.454156 1.435191 32 H 6.803858 6.149269 8.073749 7.527736 8.391018 33 H 5.757257 4.827828 6.831831 6.066393 6.965063 34 H 7.023134 6.362137 8.230363 7.672204 8.516972 35 H 6.212273 4.762135 7.163618 5.942695 7.048667 36 H 7.669779 6.422934 8.738816 7.661601 8.736429 37 H 6.492524 5.654633 7.606959 6.901261 7.786404 38 H 6.948035 5.177565 7.789651 6.253871 7.489183 39 H 8.782714 6.971052 9.663699 8.043911 9.336452 40 H 11.150947 10.207261 12.381632 11.535067 12.558635 41 H 11.193662 9.449167 12.122511 10.524421 11.819334 42 H 9.270622 8.448085 10.383209 9.653440 10.557786 43 H 2.929510 4.299329 4.257943 5.300037 5.282920 44 H 9.812634 8.162074 10.524282 8.998147 10.153009 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797706 0.000000 33 H 8.279430 3.311499 0.000000 34 H 9.881266 2.593544 1.778255 0.000000 35 H 8.298015 3.058455 4.283615 4.731033 0.000000 36 H 10.024123 2.492618 4.743877 4.530638 1.775885 37 H 9.105305 2.474386 4.898077 4.856640 1.774421 38 H 8.656172 4.034876 2.572569 3.479096 3.481419 39 H 10.486857 4.306809 4.508517 4.617313 3.519986 40 H 13.918055 4.511801 6.141406 4.678099 6.462063 41 H 12.964689 5.797131 6.571479 6.157620 5.546159 42 H 11.837994 4.756411 3.632105 2.540626 6.742259 43 H 6.622841 5.156465 4.671869 5.293203 5.938649 44 H 11.138370 6.907502 4.774782 5.187892 7.120397 45 H 4.583639 6.828255 6.012001 7.076067 6.644547 46 H 4.597385 5.589714 4.282786 5.827146 3.960548 47 H 2.675785 8.947615 7.746433 9.088406 8.163699 48 H 2.675810 8.059890 6.517119 8.175256 6.188004 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979976 4.815645 0.000000 39 H 3.152196 4.691200 2.393735 0.000000 40 H 4.970879 6.179647 6.022946 4.948342 0.000000 41 H 4.520042 6.286689 4.733833 2.493972 4.298048 42 H 6.246006 7.042920 4.522100 5.254206 4.318614 43 H 6.830369 5.623669 6.644702 8.319348 9.355845 44 H 7.183407 8.308057 3.708462 4.557882 6.825089 45 H 7.949706 6.655187 7.500022 9.294444 11.201736 46 H 5.631416 5.100163 4.218965 5.944178 9.440414 47 H 9.706757 8.492925 8.835930 10.724544 13.291410 48 H 7.932001 7.348970 6.309236 8.009167 11.863818 41 42 43 44 45 41 H 0.000000 42 H 6.042061 0.000000 43 H 10.463757 7.606393 0.000000 44 H 5.539908 4.166540 9.360690 0.000000 45 H 11.637181 9.364462 2.295329 10.334876 0.000000 46 H 8.426023 7.827533 4.765933 7.323049 4.294904 47 H 13.175536 11.236775 4.714741 11.497099 2.454857 48 H 10.459984 10.014361 6.315966 8.904320 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833756 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9420332708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8999159733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.11D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2855 1159. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3048. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3340 2932. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000500 -0.000003421 -0.000002330 2 9 0.000000391 -0.000002240 -0.000000341 3 9 -0.000000410 0.000002012 0.000000431 4 8 -0.000000401 0.000001710 0.000000535 5 7 -0.000000027 -0.000000861 0.000003292 6 7 -0.000000100 -0.000000405 -0.000001500 7 7 0.000000041 0.000000536 0.000004003 8 7 0.000000242 -0.000000942 0.000005553 9 7 -0.000000491 0.000001872 -0.000000499 10 6 -0.000000006 0.000000138 0.000000284 11 6 0.000000021 -0.000000278 -0.000001734 12 6 0.000000302 -0.000001387 0.000001387 13 6 -0.000000125 0.000000670 0.000000213 14 6 -0.000000260 0.000001105 -0.000003107 15 6 0.000000303 -0.000001295 -0.000001912 16 6 0.000000265 -0.000000510 -0.000000045 17 6 -0.000000424 0.000002434 0.000000567 18 6 0.000000280 -0.000001477 -0.000001736 19 6 -0.000000172 -0.000000156 -0.000000134 20 6 -0.000000452 0.000002840 0.000000656 21 6 0.000000479 -0.000001590 0.000004239 22 6 0.000000554 -0.000003299 -0.000002137 23 6 -0.000000137 0.000001521 0.000000539 24 6 0.000000124 -0.000000832 -0.000001541 25 6 0.000000084 0.000000657 0.000005684 26 6 0.000000273 -0.000001747 -0.000002091 27 6 -0.000000200 0.000000924 -0.000000805 28 6 0.000000019 -0.000001076 -0.000001769 29 6 -0.000000221 0.000001539 -0.000000490 30 6 -0.000000138 0.000000631 -0.000001054 31 6 -0.000000048 0.000001411 -0.000000840 32 1 0.000000225 -0.000001421 -0.000002106 33 1 0.000000315 -0.000001482 0.000001612 34 1 0.000000427 -0.000002537 0.000001062 35 1 -0.000000455 0.000002149 -0.000002667 36 1 -0.000000377 0.000001717 -0.000003044 37 1 -0.000000204 0.000000679 -0.000004435 38 1 -0.000000230 0.000001832 0.000001879 39 1 -0.000000520 0.000003402 0.000000807 40 1 0.000000239 -0.000001169 -0.000000172 41 1 -0.000000716 0.000004208 0.000000942 42 1 0.000000522 -0.000002818 0.000003722 43 1 0.000000721 -0.000004332 -0.000002312 44 1 -0.000000157 0.000001629 0.000006538 45 1 0.000000467 -0.000003036 -0.000002537 46 1 -0.000000308 0.000001605 -0.000000480 47 1 0.000000285 -0.000001797 -0.000002103 48 1 -0.000000501 0.000002886 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006538 RMS 0.000001801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000046 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= -5.14D-11 DEPred=-1.62D-11 R= 3.18D+00 Trust test= 3.18D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00185 0.00321 0.00352 0.00530 0.00575 Eigenvalues --- 0.00817 0.00923 0.01197 0.01435 0.01496 Eigenvalues --- 0.01698 0.01844 0.01934 0.02090 0.02101 Eigenvalues --- 0.02151 0.02161 0.02170 0.02195 0.02202 Eigenvalues --- 0.02213 0.02217 0.02218 0.02234 0.02250 Eigenvalues --- 0.02259 0.02276 0.02288 0.02314 0.02473 Eigenvalues --- 0.02512 0.02622 0.02708 0.03192 0.03898 Eigenvalues --- 0.04935 0.05148 0.05306 0.05568 0.05612 Eigenvalues --- 0.05690 0.05988 0.06460 0.06542 0.06957 Eigenvalues --- 0.07591 0.08316 0.08434 0.09319 0.12438 Eigenvalues --- 0.14622 0.15269 0.15653 0.15932 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16016 Eigenvalues --- 0.16028 0.16082 0.16158 0.16398 0.17114 Eigenvalues --- 0.17532 0.19377 0.19994 0.21962 0.22234 Eigenvalues --- 0.22767 0.22941 0.23332 0.23901 0.24052 Eigenvalues --- 0.24189 0.24737 0.24808 0.25001 0.25125 Eigenvalues --- 0.25303 0.25760 0.25872 0.26513 0.27346 Eigenvalues --- 0.28230 0.28982 0.29508 0.30465 0.31856 Eigenvalues --- 0.32462 0.32864 0.33676 0.34514 0.34526 Eigenvalues --- 0.34558 0.34637 0.34722 0.34874 0.35051 Eigenvalues --- 0.35442 0.35489 0.35537 0.35572 0.35652 Eigenvalues --- 0.35734 0.35760 0.36006 0.36065 0.36220 Eigenvalues --- 0.36442 0.40363 0.41375 0.42010 0.42673 Eigenvalues --- 0.43048 0.43540 0.44270 0.45745 0.46349 Eigenvalues --- 0.46568 0.46846 0.47498 0.47688 0.47858 Eigenvalues --- 0.47951 0.48993 0.49710 0.50258 0.51980 Eigenvalues --- 0.52587 0.53664 0.54860 0.56357 0.61086 Eigenvalues --- 0.64948 0.65577 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.84288034D-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= 1.84896166D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004818 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 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 -0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 -0.00000 0.00000 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0.00000 1.20388 D48 -3.07139 0.00000 0.00000 -0.00000 -0.00000 -3.07139 D49 0.06378 0.00000 0.00000 -0.00000 -0.00000 0.06378 D50 1.14894 -0.00000 0.00000 -0.00000 -0.00000 1.14894 D51 -1.99907 -0.00000 0.00000 -0.00000 -0.00000 -1.99907 D52 -0.96975 0.00000 0.00000 -0.00000 -0.00000 -0.96976 D53 2.16542 -0.00000 0.00000 -0.00000 -0.00000 2.16542 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98381 -0.00000 0.00000 -0.00000 -0.00000 -0.98381 D56 -3.07151 -0.00000 0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07249 0.00000 0.00000 -0.00000 -0.00000 -1.07249 D58 3.10833 0.00000 0.00000 -0.00000 -0.00000 3.10833 D59 1.02062 -0.00000 0.00000 -0.00000 -0.00000 1.02062 D60 -3.12413 0.00000 0.00000 -0.00000 -0.00000 -3.12413 D61 1.05669 0.00000 0.00000 -0.00000 -0.00000 1.05669 D62 -1.03101 0.00000 0.00000 -0.00000 -0.00000 -1.03101 D63 1.93003 -0.00000 0.00000 -0.00002 -0.00002 1.93002 D64 -1.22219 -0.00000 0.00000 -0.00001 -0.00001 -1.22220 D65 -2.17097 -0.00000 0.00000 -0.00002 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.177495D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763099 -1.701497 2.596167 2 9 0 -3.549696 -0.999436 1.766632 3 9 0 -6.991887 -0.956777 -1.398858 4 8 0 -0.814834 0.236373 -1.265747 5 7 0 -2.119031 2.019097 0.700656 6 7 0 1.555730 -1.052755 0.249880 7 7 0 -1.848833 2.725739 -0.421620 8 7 0 -3.658614 3.572123 0.623585 9 7 0 8.633010 0.990566 -1.670404 10 6 0 -1.514118 -0.222415 -0.134659 11 6 0 -0.878739 -1.580935 0.288734 12 6 0 -1.367031 0.817475 1.003929 13 6 0 -2.998756 -0.433013 -0.467689 14 6 0 -0.818924 -2.561879 -0.886690 15 6 0 0.489456 -1.408516 0.897779 16 6 0 -3.943050 -0.805880 0.487403 17 6 0 -3.470908 -0.247655 -1.767040 18 6 0 2.658963 -0.984341 1.074869 19 6 0 -5.286156 -0.988161 0.208266 20 6 0 -4.810077 -0.419937 -2.100256 21 6 0 -3.203608 2.529730 1.300552 22 6 0 2.417504 -1.300501 2.383250 23 6 0 -5.695424 -0.787285 -1.100573 24 6 0 3.954001 -0.573999 0.498481 25 6 0 -2.799169 3.644567 -0.421932 26 6 0 5.152192 -0.726511 1.207391 27 6 0 3.990400 -0.017054 -0.785755 28 6 0 6.357600 -0.323747 0.655629 29 6 0 5.190416 0.387211 -1.349078 30 6 0 6.379637 0.236243 -0.627201 31 6 0 7.625821 0.653134 -1.204264 32 1 0 -1.530269 -1.997729 1.061557 33 1 0 -0.312857 1.081527 1.107306 34 1 0 -1.734969 0.429342 1.952552 35 1 0 -0.160238 -2.178843 -1.666878 36 1 0 -1.815055 -2.714618 -1.308698 37 1 0 -0.436405 -3.527122 -0.546859 38 1 0 -1.012600 1.183205 -1.366179 39 1 0 -2.758073 0.033004 -2.532504 40 1 0 -5.983073 -1.274460 0.985450 41 1 0 -5.163990 -0.273612 -3.113406 42 1 0 -3.612928 2.120594 2.212784 43 1 0 3.102411 -1.307333 3.218119 44 1 0 -2.866834 4.390552 -1.200528 45 1 0 5.152722 -1.174138 2.194941 46 1 0 3.064100 0.097005 -1.336072 47 1 0 7.280621 -0.446618 1.210526 48 1 0 5.210063 0.820096 -2.342770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447608 0.000000 3 F 8.755264 4.676625 0.000000 4 O 4.599956 4.266382 6.292640 0.000000 5 N 5.073702 3.506373 6.083463 2.957326 0.000000 6 N 2.560116 5.326233 8.705705 3.094923 4.810753 7 N 5.960675 4.643093 6.400541 2.824650 1.353460 8 N 7.159168 4.713552 5.975945 4.773247 2.188183 9 N 9.348066 12.813729 15.748120 9.486533 11.058308 10 C 3.851079 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107465 6.372451 2.392301 3.829913 12 C 3.663045 2.940563 6.368702 2.407079 1.449611 13 C 5.014760 2.369928 4.133583 2.419605 2.855134 14 C 3.920887 4.115636 6.398761 2.823813 5.019491 15 C 1.745062 4.151747 7.838948 3.014577 4.311797 16 C 5.234200 1.352264 3.588337 3.734376 3.369424 17 C 6.251244 3.613616 3.610499 2.745962 3.613206 18 C 2.534357 6.247097 9.962881 4.363015 5.655962 19 C 6.542508 2.333222 2.343790 4.864660 4.395080 20 C 7.399938 4.108187 2.353817 4.133898 4.586472 21 C 5.942783 3.576594 5.813227 4.189465 1.340496 22 C 1.715573 6.006525 10.146878 5.111279 5.867794 23 C 7.497612 3.587481 1.341089 4.989520 4.889866 24 C 3.981633 7.621987 11.115705 5.148883 6.606568 25 C 7.097821 5.188436 6.301241 4.033037 2.089245 26 C 4.705682 8.724111 12.422730 6.530618 7.788828 27 C 4.968926 8.020773 11.039457 4.835793 6.609121 28 C 6.079665 9.992267 13.521481 7.446424 8.794556 29 C 6.287194 9.381898 12.256317 6.007722 7.764823 30 C 6.759471 10.288295 13.446800 7.222753 8.784596 31 C 8.190514 11.681155 14.707381 8.451161 10.022810 32 H 2.775305 2.360467 6.080008 3.304452 4.075755 33 H 3.334609 3.904132 7.419230 2.568588 2.075250 34 H 3.345901 2.317155 6.386585 3.352810 2.059629 35 H 4.387935 4.966731 6.945265 2.534299 5.202383 36 H 4.787616 3.925364 5.467881 3.116189 5.151501 37 H 3.827575 4.629689 7.092738 3.850183 5.928581 38 H 5.212946 4.584243 6.350785 0.972465 2.488919 39 H 6.458360 4.491678 4.493329 2.328564 3.847891 40 H 6.948929 2.570449 2.608362 5.836198 5.085219 41 H 8.352751 5.191101 2.597614 4.752797 5.392157 42 H 5.822797 3.152402 5.825078 4.845595 2.128041 43 H 2.452462 6.815581 11.105594 6.150845 6.683278 44 H 8.043902 6.190501 6.756428 4.633806 3.130097 45 H 4.439356 8.714704 12.667051 7.041139 8.081339 46 H 4.898135 7.387236 10.111246 3.882074 5.891311 47 H 6.780326 10.858667 14.518046 8.493221 9.731042 48 H 7.108237 9.845368 12.366723 6.148178 8.025937 6 7 8 9 10 6 N 0.000000 7 N 5.130203 0.000000 8 N 6.979866 2.254800 0.000000 9 N 7.612526 10.697632 12.767569 0.000000 10 C 3.203326 2.980938 4.424061 10.334120 0.000000 11 C 2.491409 4.471367 5.864626 10.046103 1.558379 12 C 3.550899 2.430184 3.603345 10.352914 1.548996 13 C 4.652131 3.361868 4.203262 11.780113 1.536037 14 C 3.034506 5.407024 6.926092 10.127839 2.553808 15 C 1.297412 4.929551 6.487559 8.869533 2.546973 16 C 5.509441 4.205282 4.389346 12.885675 2.574316 17 C 5.475696 3.644496 4.510102 12.167471 2.548398 18 C 1.379280 6.026973 7.802359 6.864839 4.411133 19 C 6.842317 5.099509 4.859791 14.184073 3.864225 20 C 6.815210 4.634874 4.968070 13.523715 3.842647 21 C 6.048918 2.199934 1.323592 12.300452 3.533909 22 C 2.314152 6.502272 7.984867 7.766183 4.791637 23 C 7.380611 5.253434 5.111336 14.449549 4.328439 24 C 2.458194 6.738527 8.669365 5.389346 5.515868 25 C 6.440598 1.321886 1.355359 11.802419 4.085025 26 C 3.736015 7.974088 9.820865 4.831785 6.818717 27 C 2.841274 6.461591 8.565970 4.832362 5.546694 28 C 4.873812 8.820736 10.747249 3.509321 7.911938 29 C 4.223875 7.475288 9.609391 3.509806 6.840850 30 C 5.069603 8.599278 10.651716 2.595181 7.922395 31 C 6.470750 9.730226 11.798305 1.159990 9.243869 32 H 3.327940 4.961093 5.978706 10.940099 2.140779 33 H 2.963437 2.720343 4.198945 9.367630 2.164664 34 H 3.990539 3.305011 3.917096 10.997080 2.197729 35 H 2.808306 5.334505 7.110448 9.346998 2.829893 36 H 4.068555 5.512307 6.830486 11.091495 2.771282 37 H 3.275040 6.411623 7.883645 10.194417 3.500352 38 H 3.769282 1.992709 4.082583 9.652329 1.934924 39 H 5.246849 3.540250 4.826721 11.463721 2.713360 40 H 7.577847 5.922278 5.387339 15.027102 4.725781 41 H 7.554693 5.218436 5.569644 13.929738 4.711382 42 H 6.374806 3.227741 2.152807 12.896476 3.924944 43 H 3.356706 7.350387 8.732248 7.730816 5.807797 44 H 7.161867 2.101101 2.150378 12.001129 4.923960 45 H 4.091009 8.430731 10.130933 5.633759 7.125979 46 H 2.472322 5.646537 7.817390 5.650042 4.743997 47 H 5.836491 9.801770 11.668832 3.492021 8.899844 48 H 4.856291 7.559782 9.748146 3.492521 7.153824 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526732 2.528222 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900491 3.870882 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838206 4.492070 17 C 3.566958 3.638553 1.394847 3.628177 4.912570 18 C 3.672774 4.411372 5.890096 4.293256 2.217667 19 C 4.447829 4.387818 2.448940 4.861242 5.831794 20 C 4.744535 4.798096 2.438510 4.689345 6.168513 21 C 4.829737 2.528402 3.456370 6.032846 5.413939 22 C 3.915463 4.550940 6.181930 4.770540 2.436321 23 C 5.075481 5.073379 2.792502 5.193763 6.529324 24 C 4.940980 5.523139 7.020982 5.352680 3.585935 25 C 5.612394 3.475132 4.082718 6.531259 6.171736 26 C 6.160040 6.702653 8.326463 6.588474 4.722510 27 C 5.225779 5.709770 7.008744 5.442052 4.126386 28 C 7.353892 7.816241 9.424180 7.674014 5.972476 29 C 6.587159 6.980106 8.277207 6.709926 5.511082 30 C 7.538242 7.937838 9.403595 7.727620 6.302779 31 C 8.918948 9.261452 10.705320 9.041619 7.719889 32 H 1.093373 2.820522 2.635030 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184081 2.624485 34 H 2.746385 1.088996 2.863282 4.224670 3.072187 35 H 2.167524 4.191358 3.541632 1.090540 2.755535 36 H 2.171110 4.245545 2.704471 1.092564 3.447494 37 H 2.163683 4.706011 4.018136 1.092475 2.726296 38 H 3.224458 2.424210 2.713717 3.780618 3.754823 39 H 3.754475 3.880303 2.130390 3.633513 4.938751 40 H 5.160773 5.067976 3.424295 5.641879 6.474511 41 H 5.625569 5.706121 3.422494 5.392033 7.024176 42 H 4.987892 2.864176 3.752739 6.272061 5.568968 43 H 4.950323 5.421564 7.181493 5.813795 3.495962 44 H 6.467540 4.458241 4.880700 7.254566 7.021165 45 H 6.338583 6.920420 8.607291 6.861694 4.845990 46 H 4.582735 5.062569 6.147620 4.727525 3.726322 47 H 8.289242 8.741996 10.415478 8.629906 6.866075 48 H 7.054309 7.379604 8.512985 7.064461 6.144265 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630501 6.796652 0.000000 19 C 1.383863 2.783039 7.992243 0.000000 20 C 2.756205 1.390714 8.135511 2.424625 0.000000 21 C 3.512020 4.146738 6.838814 4.231507 4.779830 22 C 6.655489 7.280576 1.367523 8.010898 8.550740 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900463 7.769708 1.475712 9.253986 9.142551 25 C 4.684211 4.172522 7.311526 5.295698 4.835361 26 C 9.124041 9.134244 2.510026 10.489320 10.501492 27 C 8.073587 7.529092 2.484007 9.380065 8.907223 28 C 10.313299 10.122978 3.780484 11.671274 11.503094 29 C 9.392355 8.694613 3.763632 10.680615 10.061094 30 C 10.434857 9.928073 4.269693 11.759588 11.305316 31 C 11.782582 11.147445 5.704861 13.092297 12.514225 32 H 2.751666 3.850948 4.310082 3.981711 4.821165 33 H 4.138222 4.472345 3.619473 5.461280 5.724319 34 H 2.923706 4.160189 4.698454 4.202711 5.157792 35 H 4.564605 3.834066 4.109977 5.586495 4.990248 36 H 3.376037 3.006299 5.356500 4.162977 3.855163 37 H 4.557567 4.631626 4.321695 5.525995 5.585396 38 H 3.997470 2.872513 4.912978 5.045492 4.186856 39 H 3.350781 1.082977 6.587292 3.865980 2.145394 40 H 2.151584 3.865424 8.647368 1.082440 3.409944 41 H 3.839248 2.163307 8.901987 3.399854 1.083114 42 H 3.413234 4.633332 7.090282 4.059820 5.146822 43 H 7.572766 8.317647 2.212349 8.917911 9.574970 44 H 5.568685 4.711560 8.037496 6.063692 5.265596 45 H 9.261986 9.535338 2.740332 10.627871 10.875427 46 H 7.296603 6.558267 2.673216 8.560920 7.928044 47 H 11.252678 11.157996 4.654811 12.618308 12.535828 48 H 9.717672 8.765319 4.630806 10.952086 10.099490 21 22 23 24 25 21 C 0.000000 22 C 6.887656 0.000000 23 C 4.793448 8.844208 0.000000 24 C 7.842693 2.537909 9.783346 0.000000 25 C 2.091263 7.715984 5.337617 8.015533 0.000000 26 C 8.968344 3.031605 11.090589 1.400527 9.218740 27 C 7.911545 3.763486 9.721499 1.400276 7.722569 28 C 9.998748 4.411698 12.189114 2.421696 10.037682 29 C 9.059281 4.946482 10.951836 2.422008 8.677755 30 C 10.040663 5.207964 12.127604 2.794166 9.793329 31 C 11.272632 6.619177 13.399295 4.229356 10.873873 32 H 4.832708 4.221127 4.846493 5.693969 5.970456 33 H 3.238993 3.841480 6.110582 4.617090 3.884518 34 H 2.644549 4.518948 5.146548 5.956962 4.136226 35 H 6.343375 4.880551 5.735452 4.918462 6.513521 36 H 6.019922 5.791784 4.337648 6.413279 6.495696 37 H 6.910558 4.657057 5.955718 5.393453 7.551913 38 H 3.704741 5.656203 5.087457 5.588546 3.184609 39 H 4.596136 7.261506 3.369174 7.389673 4.183251 40 H 4.721926 8.516116 2.161383 9.973627 6.026176 41 H 5.584340 9.420550 2.144243 9.811917 5.309288 42 H 1.080325 6.935349 4.875539 8.213287 3.150622 43 H 7.626663 1.079884 9.814451 2.942688 8.520558 44 H 3.135517 8.553115 5.900924 8.605649 1.080409 45 H 9.184053 2.744603 11.344265 2.162193 9.659219 46 H 7.221780 4.025477 8.807195 2.146568 6.913666 47 H 10.898891 5.074870 13.184649 3.404355 11.000222 48 H 9.326656 5.884775 11.093077 3.404982 8.707184 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803863 6.149262 8.073752 7.527730 8.391016 33 H 5.757238 4.827896 6.831823 6.066458 6.965092 34 H 7.023123 6.362189 8.230360 7.672255 8.516998 35 H 6.212295 4.762091 7.163633 5.942654 7.048655 36 H 7.669799 6.422899 8.738829 7.661566 8.736418 37 H 6.492553 5.654579 7.606977 6.901209 7.786386 38 H 6.948017 5.177598 7.789638 6.253903 7.489192 39 H 8.782709 6.971049 9.663693 8.043907 9.336447 40 H 11.150948 10.207272 12.381634 11.535079 12.558642 41 H 11.193660 9.449160 12.122506 10.524412 11.819327 42 H 9.270607 8.448158 10.383206 9.653515 10.557824 43 H 2.929502 4.299343 4.257940 5.300050 5.282927 44 H 9.812604 8.162149 10.524263 8.998227 10.153040 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279462 3.311496 0.000000 34 H 9.881293 2.593539 1.778255 0.000000 35 H 8.298001 3.058455 4.283620 4.731034 0.000000 36 H 10.024111 2.492618 4.743879 4.530635 1.775885 37 H 9.105285 2.474386 4.898079 4.856638 1.774421 38 H 8.656183 4.034876 2.572568 3.479096 3.481423 39 H 10.486850 4.306815 4.508514 4.617311 3.519989 40 H 13.918063 4.511804 6.141406 4.678100 6.462056 41 H 12.964680 5.797139 6.571475 6.157618 5.546159 42 H 11.838037 4.756403 3.632108 2.540627 6.742255 43 H 6.622849 5.156465 4.671856 5.293198 5.938653 44 H 11.138407 6.907500 4.774781 5.187891 7.120400 45 H 4.583638 6.828267 6.011950 7.076029 6.644594 46 H 4.597385 5.589702 4.282899 5.827226 3.960464 47 H 2.675786 8.947621 7.746406 9.088387 8.163727 48 H 2.675810 8.059880 6.517210 8.175326 6.187940 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979983 4.815649 0.000000 39 H 3.152207 4.691208 2.393732 0.000000 40 H 4.970870 6.179643 6.022946 4.948342 0.000000 41 H 4.520049 6.286696 4.733831 2.493972 4.298048 42 H 6.245995 7.042913 4.522099 5.254195 4.318602 43 H 6.830373 5.623677 6.644688 8.319341 9.355849 44 H 7.183410 8.308058 3.708463 4.557873 6.825086 45 H 7.949748 6.655250 7.499990 9.294440 11.201736 46 H 5.631352 5.100068 4.219031 5.944178 9.440431 47 H 9.706783 8.492962 8.835907 10.724537 13.291410 48 H 7.931947 7.348892 6.309288 8.009164 11.863832 41 42 43 44 45 41 H 0.000000 42 H 6.042045 0.000000 43 H 10.463754 7.606389 0.000000 44 H 5.539896 4.166540 9.360674 0.000000 45 H 11.637184 9.364412 2.295301 10.334809 0.000000 46 H 8.426015 7.827643 4.765951 7.323176 4.294904 47 H 13.175532 11.236748 4.714732 11.497054 2.454855 48 H 10.459973 10.014466 6.315983 8.904445 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833760 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9419200599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8998027519 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 4.00D-15 for 737. 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 737. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 1629 979. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000526 -0.000003451 -0.000002304 2 9 0.000000371 -0.000002282 -0.000000366 3 9 -0.000000407 0.000001980 0.000000422 4 8 -0.000000255 0.000001651 0.000000629 5 7 0.000000142 -0.000000883 0.000003262 6 7 0.000000047 -0.000000513 -0.000001569 7 7 -0.000000026 0.000000564 0.000004112 8 7 0.000000398 -0.000000678 0.000005623 9 7 -0.000000386 0.000001911 -0.000000532 10 6 -0.000000025 0.000000135 0.000000217 11 6 0.000000063 -0.000000452 -0.000001805 12 6 0.000000302 -0.000001289 0.000001459 13 6 -0.000000144 0.000000654 0.000000273 14 6 -0.000000298 0.000001208 -0.000003022 15 6 0.000000153 -0.000001106 -0.000001845 16 6 0.000000209 -0.000000548 -0.000000049 17 6 -0.000000423 0.000002396 0.000000539 18 6 0.000000264 -0.000001421 -0.000001728 19 6 -0.000000102 -0.000000166 -0.000000065 20 6 -0.000000472 0.000002855 0.000000652 21 6 0.000000403 -0.000001740 0.000004166 22 6 0.000000536 -0.000003248 -0.000002194 23 6 -0.000000151 0.000001588 0.000000488 24 6 0.000000106 -0.000000833 -0.000001580 25 6 -0.000000055 0.000000600 0.000005514 26 6 0.000000226 -0.000001697 -0.000002048 27 6 -0.000000154 0.000000849 -0.000000788 28 6 0.000000136 -0.000001075 -0.000001822 29 6 -0.000000314 0.000001597 -0.000000526 30 6 -0.000000166 0.000000584 -0.000000960 31 6 -0.000000147 0.000001374 -0.000000830 32 1 0.000000178 -0.000001422 -0.000002152 33 1 0.000000287 -0.000001440 0.000001621 34 1 0.000000444 -0.000002547 0.000001086 35 1 -0.000000428 0.000002166 -0.000002718 36 1 -0.000000382 0.000001732 -0.000003045 37 1 -0.000000202 0.000000701 -0.000004430 38 1 -0.000000238 0.000001793 0.000001928 39 1 -0.000000604 0.000003335 0.000000787 40 1 0.000000222 -0.000001158 -0.000000174 41 1 -0.000000706 0.000004193 0.000000952 42 1 0.000000539 -0.000002842 0.000003746 43 1 0.000000717 -0.000004352 -0.000002318 44 1 -0.000000158 0.000001618 0.000006546 45 1 0.000000485 -0.000003112 -0.000002594 46 1 -0.000000287 0.000001681 -0.000000438 47 1 0.000000279 -0.000001853 -0.000002146 48 1 -0.000000502 0.000002942 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006546 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000045 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= 5.50D-11 DEPred=-2.18D-11 R=-2.53D+00 Trust test=-2.53D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00185 0.00322 0.00365 0.00511 0.00580 Eigenvalues --- 0.00815 0.00931 0.01175 0.01442 0.01501 Eigenvalues --- 0.01693 0.01843 0.01936 0.02093 0.02101 Eigenvalues --- 0.02149 0.02159 0.02169 0.02196 0.02203 Eigenvalues --- 0.02214 0.02216 0.02217 0.02237 0.02250 Eigenvalues --- 0.02259 0.02276 0.02288 0.02314 0.02469 Eigenvalues --- 0.02511 0.02622 0.02708 0.03230 0.03895 Eigenvalues --- 0.04933 0.05132 0.05313 0.05569 0.05612 Eigenvalues --- 0.05690 0.06011 0.06473 0.06549 0.06918 Eigenvalues --- 0.07595 0.08307 0.08394 0.09323 0.12421 Eigenvalues --- 0.14682 0.15189 0.15568 0.15934 0.15991 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16031 0.16084 0.16146 0.16390 0.17123 Eigenvalues --- 0.17519 0.19409 0.20029 0.21962 0.22248 Eigenvalues --- 0.22778 0.23012 0.23328 0.23895 0.24013 Eigenvalues --- 0.24195 0.24744 0.24786 0.24995 0.25112 Eigenvalues --- 0.25310 0.25760 0.25887 0.26487 0.27380 Eigenvalues --- 0.28227 0.28996 0.29522 0.30359 0.31853 Eigenvalues --- 0.32472 0.32771 0.33639 0.34496 0.34520 Eigenvalues --- 0.34546 0.34617 0.34688 0.34860 0.35059 Eigenvalues --- 0.35423 0.35489 0.35531 0.35573 0.35656 Eigenvalues --- 0.35738 0.35758 0.36006 0.36061 0.36209 Eigenvalues --- 0.36408 0.40373 0.41308 0.42010 0.42657 Eigenvalues --- 0.43042 0.43539 0.44332 0.45770 0.46243 Eigenvalues --- 0.46525 0.46836 0.47482 0.47694 0.47860 Eigenvalues --- 0.47948 0.49039 0.49740 0.50330 0.51923 Eigenvalues --- 0.52574 0.53667 0.54873 0.56355 0.61034 Eigenvalues --- 0.64811 0.65497 1.28701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-4.52948115D-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: 0.49068 0.50932 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002499 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 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 -0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 -0.00000 0.00000 0.00000 2.53429 R5 2.65830 -0.00000 -0.00000 0.00000 0.00000 2.65830 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 -0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 0.00000 2.45175 R11 2.60646 0.00000 -0.00000 0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 -0.00000 -0.00000 -0.00000 2.94491 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 2.84880 0.00000 -0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 -0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 -0.00000 -0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 -0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 0.00000 2.64436 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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 3.13449 D84 -0.00675 -0.00000 -0.00000 -0.00000 -0.00000 -0.00675 D85 0.00302 -0.00000 -0.00000 -0.00000 -0.00000 0.00302 D86 -3.12334 -0.00000 0.00000 -0.00000 0.00000 -3.12333 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92637 0.00000 0.00003 0.00000 0.00003 -2.92634 D90 0.21685 0.00000 0.00003 0.00000 0.00004 0.21688 D91 0.22990 0.00000 0.00004 0.00000 0.00004 0.22993 D92 -2.91007 0.00000 0.00004 0.00000 0.00004 -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 -0.00121 -0.00000 -0.00000 0.00000 -0.00000 -0.00121 D96 3.14072 0.00000 0.00000 -0.00000 0.00000 3.14072 D97 3.13966 0.00000 0.00000 -0.00000 0.00000 3.13966 D98 -0.00228 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 -0.00000 -0.00000 0.00000 -0.00000 3.13897 D101 -3.13064 -0.00000 0.00000 0.00000 0.00000 -3.13064 D102 0.02405 0.00000 0.00000 0.00000 0.00000 0.02405 D103 0.00933 -0.00000 0.00000 -0.00000 0.00000 0.00933 D104 -3.11917 0.00000 0.00000 -0.00000 0.00000 -3.11917 D105 3.13281 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D106 -0.00623 0.00000 -0.00000 -0.00000 -0.00000 -0.00623 D107 -0.00719 -0.00000 -0.00000 0.00000 -0.00000 -0.00719 D108 3.13695 0.00000 -0.00000 0.00000 -0.00000 3.13695 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 3.12347 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 -0.00000 -0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 -0.00000 -0.00000 0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 -0.00000 0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 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 0.000025 0.000004 NO Predicted change in Energy=-1.904055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763099 -1.701503 2.596169 2 9 0 -3.549693 -0.999429 1.766637 3 9 0 -6.991891 -0.956782 -1.398845 4 8 0 -0.814836 0.236362 -1.265754 5 7 0 -2.119026 2.019099 0.700641 6 7 0 1.555728 -1.052755 0.249882 7 7 0 -1.848828 2.725733 -0.421641 8 7 0 -3.658600 3.572133 0.623565 9 7 0 8.633005 0.990586 -1.670393 10 6 0 -1.514118 -0.222419 -0.134662 11 6 0 -0.878740 -1.580937 0.288737 12 6 0 -1.367028 0.817478 1.003920 13 6 0 -2.998757 -0.433017 -0.467688 14 6 0 -0.818927 -2.561886 -0.886683 15 6 0 0.489455 -1.408517 0.897781 16 6 0 -3.943049 -0.805878 0.487408 17 6 0 -3.470913 -0.247665 -1.767038 18 6 0 2.658962 -0.984343 1.074870 19 6 0 -5.286157 -0.988159 0.208276 20 6 0 -4.810082 -0.419948 -2.100251 21 6 0 -3.203598 2.529742 1.300537 22 6 0 2.417505 -1.300507 2.383250 23 6 0 -5.695427 -0.787290 -1.100563 24 6 0 3.953999 -0.573999 0.498483 25 6 0 -2.799158 3.644566 -0.421955 26 6 0 5.152195 -0.726551 1.207376 27 6 0 3.990392 -0.017009 -0.785733 28 6 0 6.357603 -0.323781 0.655616 29 6 0 5.190408 0.387262 -1.349054 30 6 0 6.379634 0.236254 -0.627194 31 6 0 7.625817 0.653149 -1.204255 32 1 0 -1.530271 -1.997728 1.061562 33 1 0 -0.312854 1.081528 1.107295 34 1 0 -1.734967 0.429350 1.952546 35 1 0 -0.160241 -2.178853 -1.666874 36 1 0 -1.815058 -2.714626 -1.308690 37 1 0 -0.436408 -3.527128 -0.546849 38 1 0 -1.012599 1.183194 -1.366190 39 1 0 -2.758078 0.032989 -2.532506 40 1 0 -5.983072 -1.274453 0.985463 41 1 0 -5.163997 -0.273628 -3.113400 42 1 0 -3.612917 2.120613 2.212772 43 1 0 3.102413 -1.307340 3.218118 44 1 0 -2.866822 4.390547 -1.200555 45 1 0 5.152729 -1.174215 2.194910 46 1 0 3.064088 0.097081 -1.336038 47 1 0 7.280628 -0.446685 1.210499 48 1 0 5.210050 0.820182 -2.342731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447607 0.000000 3 F 8.755262 4.676626 0.000000 4 O 4.599962 4.266382 6.292640 0.000000 5 N 5.073712 3.506376 6.083464 2.957325 0.000000 6 N 2.560116 5.326229 8.705705 3.094923 4.810747 7 N 5.960684 4.643096 6.400543 2.824648 1.353460 8 N 7.159178 4.713561 5.975956 4.773247 2.188183 9 N 9.348065 12.813722 15.748123 9.486532 11.058291 10 C 3.851083 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107464 6.372450 2.392301 3.829913 12 C 3.663053 2.940564 6.368702 2.407079 1.449611 13 C 5.014761 2.369928 4.133583 2.419605 2.855135 14 C 3.920883 4.115637 6.398762 2.823810 5.019490 15 C 1.745062 4.151744 7.838947 3.014579 4.311797 16 C 5.234200 1.352264 3.588337 3.734376 3.369426 17 C 6.251246 3.613616 3.610499 2.745963 3.613206 18 C 2.534357 6.247093 9.962881 4.363017 5.655960 19 C 6.542506 2.333222 2.343790 4.864661 4.395082 20 C 7.399938 4.108187 2.353817 4.133899 4.586472 21 C 5.942792 3.576602 5.813233 4.189466 1.340495 22 C 1.715573 6.006522 10.146878 5.111284 5.867800 23 C 7.497611 3.587480 1.341089 4.989521 4.889867 24 C 3.981632 7.621982 11.115705 5.148884 6.606562 25 C 7.097831 5.188442 6.301249 4.033037 2.089245 26 C 4.705682 8.724110 12.422731 6.530623 7.788840 27 C 4.968924 8.020763 11.039458 4.835787 6.609087 28 C 6.079665 9.992266 13.521483 7.446429 8.794563 29 C 6.287192 9.381887 12.256318 6.007717 7.764790 30 C 6.759470 10.288288 13.446801 7.222753 8.784583 31 C 8.190513 11.681149 14.707384 8.451161 10.022794 32 H 2.775304 2.360466 6.080006 3.304452 4.075758 33 H 3.334619 3.904131 7.419231 2.568589 2.075250 34 H 3.345911 2.317154 6.386583 3.352810 2.059628 35 H 4.387932 4.966731 6.945267 2.534296 5.202381 36 H 4.787613 3.925366 5.467883 3.116187 5.151501 37 H 3.827569 4.629690 7.092739 3.850181 5.928581 38 H 5.212952 4.584244 6.350787 0.972465 2.488917 39 H 6.458363 4.491678 4.493329 2.328564 3.847890 40 H 6.948926 2.570448 2.608363 5.836198 5.085221 41 H 8.352752 5.191101 2.597613 4.752798 5.392157 42 H 5.822807 3.152411 5.825084 4.845596 2.128041 43 H 2.452463 6.815579 11.105594 6.150851 6.683286 44 H 8.043911 6.190507 6.756437 4.633805 3.130097 45 H 4.439357 8.714707 12.667050 7.041147 8.081368 46 H 4.898132 7.387221 10.111246 3.882061 5.891255 47 H 6.780327 10.858668 14.518047 8.493228 9.731060 48 H 7.108235 9.845354 12.366725 6.148169 8.025887 6 7 8 9 10 6 N 0.000000 7 N 5.130196 0.000000 8 N 6.979860 2.254800 0.000000 9 N 7.612526 10.697614 12.767545 0.000000 10 C 3.203324 2.980938 4.424064 10.334117 0.000000 11 C 2.491409 4.471366 5.864628 10.046105 1.558379 12 C 3.550893 2.430184 3.603346 10.352902 1.548996 13 C 4.652130 3.361869 4.203268 11.780112 1.536037 14 C 3.034509 5.407021 6.926095 10.127847 2.553808 15 C 1.297412 4.929550 6.487560 8.869534 2.546973 16 C 5.509439 4.205284 4.389355 12.885672 2.574316 17 C 5.475696 3.644496 4.510108 12.167475 2.548399 18 C 1.379280 6.026971 7.802355 6.864838 4.411133 19 C 6.842316 5.099512 4.859802 14.184072 3.864225 20 C 6.815211 4.634875 4.968077 13.523719 3.842647 21 C 6.048913 2.199934 1.323592 12.300431 3.533911 22 C 2.314152 6.502278 7.984871 7.766182 4.791640 23 C 7.380611 5.253436 5.111346 14.449551 4.328439 24 C 2.458194 6.738521 8.669356 5.389345 5.515867 25 C 6.440592 1.321886 1.355359 11.802397 4.085026 26 C 3.736012 7.974101 9.820877 4.831786 6.818721 27 C 2.841278 6.461554 8.565929 4.832362 5.546686 28 C 4.873810 8.820744 10.747255 3.509321 7.911941 29 C 4.223878 7.475251 9.609348 3.509806 6.840843 30 C 5.069603 8.599264 10.651696 2.595181 7.922392 31 C 6.470750 9.730210 11.798282 1.159990 9.243866 32 H 3.327940 4.961094 5.978711 10.940100 2.140779 33 H 2.963430 2.720344 4.198943 9.367615 2.164664 34 H 3.990535 3.305011 3.917096 10.997069 2.197729 35 H 2.808309 5.334501 7.110448 9.347007 2.829892 36 H 4.068558 5.512305 6.830491 11.091504 2.771282 37 H 3.275043 6.411621 7.883648 10.194427 3.500352 38 H 3.769278 1.992707 4.082582 9.652322 1.934924 39 H 5.246851 3.540249 4.826724 11.463726 2.713361 40 H 7.577845 5.922281 5.387350 15.027099 4.725781 41 H 7.554694 5.218437 5.569651 13.929745 4.711382 42 H 6.374802 3.227741 2.152807 12.896455 3.924946 43 H 3.356706 7.350395 8.732254 7.730812 5.807800 44 H 7.161861 2.101101 2.150378 12.001105 4.923961 45 H 4.091003 8.430761 10.130965 5.633760 7.125986 46 H 2.472330 5.646475 7.817325 5.650043 4.743981 47 H 5.836488 9.801789 11.668852 3.492021 8.899849 48 H 4.856296 7.559727 9.748082 3.492521 7.153812 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900491 3.870882 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838207 4.492068 17 C 3.566958 3.638553 1.394847 3.628177 4.912571 18 C 3.672774 4.411371 5.890096 4.293256 2.217667 19 C 4.447829 4.387818 2.448940 4.861244 5.831793 20 C 4.744535 4.798095 2.438510 4.689346 6.168513 21 C 4.829740 2.528403 3.456374 6.032849 5.413939 22 C 3.915463 4.550945 6.181932 4.770538 2.436321 23 C 5.075481 5.073378 2.792502 5.193764 6.529323 24 C 4.940981 5.523134 7.020982 5.352683 3.585935 25 C 5.612395 3.475132 4.082722 6.531259 6.171736 26 C 6.160037 6.702663 8.326465 6.588463 4.722507 27 C 5.225783 5.709744 7.008739 5.442072 4.126388 28 C 7.353890 7.816246 9.424182 7.674007 5.972475 29 C 6.587163 6.980081 8.277203 6.709945 5.511084 30 C 7.538243 7.937829 9.403594 7.727626 6.302779 31 C 8.918949 9.261441 10.705319 9.041627 7.719889 32 H 1.093373 2.820524 2.635028 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184080 2.624485 34 H 2.746386 1.088996 2.863280 4.224671 3.072188 35 H 2.167524 4.191356 3.541632 1.090540 2.755536 36 H 2.171110 4.245545 2.704472 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424209 2.713719 3.780616 3.754823 39 H 3.754475 3.880303 2.130390 3.633513 4.938753 40 H 5.160772 5.067976 3.424295 5.641880 6.474509 41 H 5.625569 5.706120 3.422494 5.392033 7.024177 42 H 4.987896 2.864176 3.752744 6.272066 5.568969 43 H 4.950324 5.421570 7.181495 5.813793 3.495962 44 H 6.467541 4.458241 4.880704 7.254565 7.021165 45 H 6.338575 6.920443 8.607295 6.861671 4.845985 46 H 4.582743 5.062525 6.147612 4.727561 3.726326 47 H 8.289238 8.742010 10.415481 8.629893 6.866072 48 H 7.054315 7.379568 8.512979 7.064491 6.144269 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630499 6.796654 0.000000 19 C 1.383864 2.783039 7.992241 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512027 4.146742 6.838811 4.231515 4.779834 22 C 6.655488 7.280579 1.367523 8.010897 8.550741 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900460 7.769710 1.475712 9.253985 9.142553 25 C 4.684217 4.172525 7.311523 5.295706 4.835366 26 C 9.124041 9.134247 2.510025 10.489320 10.501494 27 C 8.073580 7.529092 2.484007 9.380061 8.907225 28 C 10.313299 10.122982 3.780484 11.671274 11.503097 29 C 9.392349 8.694614 3.763632 10.680611 10.061097 30 C 10.434854 9.928076 4.269693 11.759586 11.305319 31 C 11.782578 11.147448 5.704861 13.092295 12.514229 32 H 2.751665 3.850947 4.310081 3.981709 4.821163 33 H 4.138222 4.472346 3.619471 5.461280 5.724320 34 H 2.923704 4.160188 4.698453 4.202709 5.157790 35 H 4.564606 3.834066 4.109978 5.586497 4.990249 36 H 3.376039 3.006299 5.356501 4.162980 3.855164 37 H 4.557568 4.631626 4.321695 5.525997 5.585397 38 H 3.997471 2.872515 4.912978 5.045494 4.186859 39 H 3.350781 1.082977 6.587295 3.865981 2.145394 40 H 2.151584 3.865424 8.647365 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413242 4.633335 7.090279 4.059827 5.146826 43 H 7.572766 8.317650 2.212348 8.917910 9.574972 44 H 5.568691 4.711564 8.037493 6.063700 5.265602 45 H 9.261988 9.535341 2.740331 10.627872 10.875428 46 H 7.296593 6.558266 2.673216 8.560913 7.928045 47 H 11.252680 11.158000 4.654811 12.618309 12.535831 48 H 9.717664 8.765320 4.630806 10.952081 10.099493 21 22 23 24 25 21 C 0.000000 22 C 6.887661 0.000000 23 C 4.793453 8.844208 0.000000 24 C 7.842684 2.537908 9.783346 0.000000 25 C 2.091263 7.715990 5.337624 8.015524 0.000000 26 C 8.968356 3.031606 11.090590 1.400527 9.218753 27 C 7.911508 3.763482 9.721499 1.400276 7.722529 28 C 9.998754 4.411699 12.189115 2.421695 10.037689 29 C 9.059243 4.946479 10.951836 2.422008 8.677713 30 C 10.040646 5.207963 12.127605 2.794165 9.793311 31 C 11.272613 6.619175 13.399297 4.229356 10.873853 32 H 4.832713 4.221127 4.846490 5.693969 5.970459 33 H 3.238992 3.841486 6.110581 4.617083 3.884518 34 H 2.644549 4.518953 5.146545 5.956958 4.136226 35 H 6.343376 4.880550 5.735454 4.918466 6.513518 36 H 6.019926 5.791782 4.337650 6.413282 6.495697 37 H 6.910561 4.657053 5.955720 5.393456 7.551913 38 H 3.704740 5.656208 5.087459 5.588545 3.184608 39 H 4.596137 7.261510 3.369174 7.389676 4.183253 40 H 4.721933 8.516113 2.161383 9.973624 6.026184 41 H 5.584343 9.420553 2.144243 9.811920 5.309293 42 H 1.080325 6.935353 4.875545 8.213279 3.150623 43 H 7.626669 1.079884 9.814451 2.942686 8.520566 44 H 3.135518 8.553120 5.900932 8.605641 1.080409 45 H 9.184084 2.744608 11.344265 2.162193 9.659251 46 H 7.221721 4.025472 8.807194 2.146568 6.913600 47 H 10.898909 5.074872 13.184651 3.404355 11.000242 48 H 9.326600 5.884771 11.093078 3.404982 8.707120 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803860 6.149266 8.073750 7.527733 8.391017 33 H 5.757250 4.827863 6.831830 6.066428 6.965080 34 H 7.023132 6.362165 8.230365 7.672232 8.516988 35 H 6.212285 4.762115 7.163626 5.942676 7.048663 36 H 7.669789 6.422918 8.738823 7.661585 8.736424 37 H 6.492536 5.654606 7.606966 6.901234 7.786394 38 H 6.948026 5.177580 7.789644 6.253886 7.489187 39 H 8.782713 6.971052 9.663697 8.043911 9.336451 40 H 11.150947 10.207267 12.381633 11.535073 12.558638 41 H 11.193662 9.449165 12.122510 10.524419 11.819332 42 H 9.270618 8.448123 10.383211 9.653478 10.557808 43 H 2.929506 4.299336 4.257941 5.300043 5.282924 44 H 9.812618 8.162108 10.524271 8.998183 10.153022 45 H 1.084263 3.402115 2.131756 3.872894 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279448 3.311497 0.000000 34 H 9.881283 2.593542 1.778255 0.000000 35 H 8.298009 3.058455 4.283618 4.731034 0.000000 36 H 10.024118 2.492617 4.743879 4.530636 1.775885 37 H 9.105294 2.474386 4.898078 4.856640 1.774421 38 H 8.656177 4.034876 2.572568 3.479095 3.481420 39 H 10.486855 4.306814 4.508514 4.617309 3.519989 40 H 13.918059 4.511802 6.141406 4.678097 6.462057 41 H 12.964686 5.797136 6.571476 6.157616 5.546160 42 H 11.838018 4.756410 3.632106 2.540627 6.742257 43 H 6.622845 5.156465 4.671864 5.293204 5.938652 44 H 11.138385 6.907503 4.774781 5.187891 7.120397 45 H 4.583639 6.828260 6.011978 7.076052 6.644571 46 H 4.597385 5.589709 4.282843 5.827187 3.960509 47 H 2.675785 8.947617 7.746422 9.088400 8.163714 48 H 2.675810 8.059885 6.517166 8.175293 6.187974 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979981 4.815647 0.000000 39 H 3.152206 4.691207 2.393734 0.000000 40 H 4.970873 6.179645 6.022948 4.948343 0.000000 41 H 4.520049 6.286696 4.733833 2.493972 4.298048 42 H 6.246002 7.042919 4.522099 5.254197 4.318610 43 H 6.830371 5.623672 6.644694 8.319346 9.355847 44 H 7.183411 8.308058 3.708462 4.557876 6.825095 45 H 7.949726 6.655216 7.500005 9.294443 11.201735 46 H 5.631387 5.100116 4.218996 5.944179 9.440423 47 H 9.706770 8.492941 8.835918 10.724542 13.291410 48 H 7.931977 7.348931 6.309261 8.009167 11.863826 41 42 43 44 45 41 H 0.000000 42 H 6.042048 0.000000 43 H 10.463757 7.606395 0.000000 44 H 5.539902 4.166540 9.360681 0.000000 45 H 11.637184 9.364442 2.295315 10.334842 0.000000 46 H 8.426021 7.827588 4.765941 7.323108 4.294904 47 H 13.175536 11.236766 4.714736 11.497075 2.454856 48 H 10.459981 10.014414 6.315974 8.904377 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833758 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9418524352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8997351413 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 4.22D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2285 2029. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 814 242. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000584 -0.000003451 -0.000002296 2 9 0.000000388 -0.000002264 -0.000000367 3 9 -0.000000327 0.000001995 0.000000459 4 8 -0.000000270 0.000001653 0.000000646 5 7 0.000000158 -0.000000899 0.000003339 6 7 -0.000000097 -0.000000449 -0.000001657 7 7 0.000000077 0.000000613 0.000004090 8 7 0.000000251 -0.000000840 0.000005695 9 7 -0.000000215 0.000001955 -0.000000617 10 6 -0.000000039 0.000000180 0.000000143 11 6 0.000000020 -0.000000382 -0.000001754 12 6 0.000000288 -0.000001359 0.000001509 13 6 -0.000000115 0.000000670 0.000000225 14 6 -0.000000263 0.000001165 -0.000003064 15 6 0.000000260 -0.000001193 -0.000001883 16 6 0.000000080 -0.000000559 -0.000000099 17 6 -0.000000364 0.000002384 0.000000633 18 6 0.000000149 -0.000001523 -0.000001795 19 6 0.000000060 -0.000000171 0.000000058 20 6 -0.000000491 0.000002863 0.000000659 21 6 0.000000339 -0.000001616 0.000004147 22 6 0.000000486 -0.000003253 -0.000002021 23 6 -0.000000299 0.000001565 0.000000373 24 6 0.000000146 -0.000000789 -0.000001519 25 6 -0.000000025 0.000000632 0.000005520 26 6 0.000000392 -0.000001719 -0.000001936 27 6 -0.000000156 0.000000897 -0.000000959 28 6 0.000000152 -0.000000903 -0.000001983 29 6 0.000000007 0.000001519 -0.000000468 30 6 0.000000065 0.000000679 -0.000001136 31 6 -0.000000796 0.000001164 -0.000000511 32 1 0.000000200 -0.000001386 -0.000002163 33 1 0.000000286 -0.000001470 0.000001609 34 1 0.000000472 -0.000002539 0.000001068 35 1 -0.000000438 0.000002155 -0.000002702 36 1 -0.000000356 0.000001736 -0.000003031 37 1 -0.000000214 0.000000698 -0.000004416 38 1 -0.000000268 0.000001774 0.000001898 39 1 -0.000000581 0.000003374 0.000000790 40 1 0.000000196 -0.000001169 -0.000000195 41 1 -0.000000716 0.000004204 0.000000930 42 1 0.000000590 -0.000002836 0.000003681 43 1 0.000000715 -0.000004340 -0.000002305 44 1 -0.000000136 0.000001626 0.000006533 45 1 0.000000450 -0.000002998 -0.000002563 46 1 -0.000000326 0.000001571 -0.000000479 47 1 0.000000215 -0.000001769 -0.000002096 48 1 -0.000000534 0.000002809 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006533 RMS 0.000001798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000479 RMS 0.000000099 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= -5.00D-11 DEPred=-1.90D-11 R= 2.63D+00 Trust test= 2.63D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00132 0.00323 0.00334 0.00565 0.00642 Eigenvalues --- 0.00856 0.00917 0.01246 0.01444 0.01514 Eigenvalues --- 0.01707 0.01845 0.01936 0.02087 0.02102 Eigenvalues --- 0.02151 0.02161 0.02169 0.02197 0.02200 Eigenvalues --- 0.02214 0.02215 0.02217 0.02243 0.02256 Eigenvalues --- 0.02261 0.02279 0.02288 0.02318 0.02471 Eigenvalues --- 0.02511 0.02632 0.02724 0.03129 0.03901 Eigenvalues --- 0.04935 0.05179 0.05264 0.05550 0.05614 Eigenvalues --- 0.05693 0.05973 0.06442 0.06513 0.06976 Eigenvalues --- 0.07597 0.08327 0.08602 0.09315 0.12457 Eigenvalues --- 0.14573 0.15281 0.15754 0.15944 0.15995 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16026 Eigenvalues --- 0.16063 0.16078 0.16217 0.16414 0.17119 Eigenvalues --- 0.17674 0.19373 0.19833 0.21959 0.22200 Eigenvalues --- 0.22751 0.22880 0.23356 0.23896 0.24098 Eigenvalues --- 0.24271 0.24723 0.24807 0.25000 0.25147 Eigenvalues --- 0.25325 0.25798 0.25873 0.26594 0.27291 Eigenvalues --- 0.28241 0.28952 0.29538 0.30773 0.31862 Eigenvalues --- 0.32431 0.32973 0.33723 0.34514 0.34531 Eigenvalues --- 0.34571 0.34630 0.34735 0.34907 0.35043 Eigenvalues --- 0.35471 0.35491 0.35537 0.35590 0.35650 Eigenvalues --- 0.35728 0.35822 0.36020 0.36091 0.36244 Eigenvalues --- 0.36420 0.40154 0.41359 0.42075 0.42687 Eigenvalues --- 0.42920 0.43562 0.44260 0.45683 0.46499 Eigenvalues --- 0.46798 0.46923 0.47634 0.47688 0.47923 Eigenvalues --- 0.48068 0.48946 0.49733 0.50242 0.52338 Eigenvalues --- 0.52576 0.53675 0.54925 0.56415 0.61224 Eigenvalues --- 0.65237 0.65519 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.70342332D-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: 0.29038 0.70962 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 -0.00000 0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 -0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 -0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 -0.00000 0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 0.00000 -0.00000 2.50123 R14 2.56126 0.00000 0.00000 -0.00000 0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 R20 2.84880 -0.00000 -0.00000 0.00000 0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 -0.00000 0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 -0.00000 -0.00000 0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 -0.00000 -0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 -0.00000 0.00000 -0.00000 1.56198 A2 1.87496 0.00000 -0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 0.00000 0.00000 -0.00000 0.00000 2.09751 A4 1.91104 0.00000 -0.00000 0.00000 -0.00000 1.91104 A5 2.26772 -0.00000 -0.00000 0.00000 -0.00000 2.26772 A6 1.95225 -0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 -0.00000 -0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 -0.00000 0.00000 -0.00000 1.79123 A9 1.87558 0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 -0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91077 0.00000 0.00000 -0.00000 0.00000 1.91077 A14 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 0.00000 0.00000 -0.00000 0.00000 1.94509 A16 1.96070 -0.00000 -0.00000 -0.00000 -0.00000 1.96070 A17 1.85604 -0.00000 -0.00000 0.00000 -0.00000 1.85604 A18 1.92595 0.00000 -0.00000 0.00000 -0.00000 1.92595 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 0.00000 -0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 -0.00000 0.00000 -0.00000 0.00000 1.87802 A24 1.90042 -0.00000 -0.00000 0.00000 -0.00000 1.90042 A25 1.94867 -0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 0.00000 -0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 0.00000 0.00000 -0.00000 0.00000 2.14468 A28 2.10705 -0.00000 -0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 -0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91847 0.00000 -0.00000 0.00000 -0.00000 1.91847 A33 1.90018 -0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 -0.00000 0.00000 0.00000 1.89217 A36 1.98579 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.646142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763099 -1.701493 2.596169 2 9 0 -3.549697 -0.999439 1.766632 3 9 0 -6.991887 -0.956785 -1.398860 4 8 0 -0.814835 0.236374 -1.265746 5 7 0 -2.119034 2.019099 0.700654 6 7 0 1.555730 -1.052753 0.249881 7 7 0 -1.848835 2.725739 -0.421623 8 7 0 -3.658613 3.572128 0.623582 9 7 0 8.633011 0.990562 -1.670405 10 6 0 -1.514119 -0.222414 -0.134658 11 6 0 -0.878738 -1.580933 0.288736 12 6 0 -1.367034 0.817477 1.003929 13 6 0 -2.998756 -0.433015 -0.467689 14 6 0 -0.818923 -2.561877 -0.886688 15 6 0 0.489456 -1.408512 0.897780 16 6 0 -3.943050 -0.805883 0.487403 17 6 0 -3.470909 -0.247657 -1.767040 18 6 0 2.658964 -0.984339 1.074870 19 6 0 -5.286156 -0.988166 0.208266 20 6 0 -4.810077 -0.419941 -2.100257 21 6 0 -3.203610 2.529735 1.300550 22 6 0 2.417505 -1.300498 2.383251 23 6 0 -5.695424 -0.787291 -1.100574 24 6 0 3.954002 -0.573999 0.498481 25 6 0 -2.799168 3.644569 -0.421935 26 6 0 5.152194 -0.726522 1.207387 27 6 0 3.990400 -0.017043 -0.785750 28 6 0 6.357602 -0.323759 0.655624 29 6 0 5.190416 0.387221 -1.349074 30 6 0 6.379638 0.236241 -0.627201 31 6 0 7.625822 0.653131 -1.204265 32 1 0 -1.530269 -1.997728 1.061559 33 1 0 -0.312861 1.081530 1.107307 34 1 0 -1.734974 0.429344 1.952552 35 1 0 -0.160238 -2.178840 -1.666877 36 1 0 -1.815054 -2.714618 -1.308695 37 1 0 -0.436402 -3.527120 -0.546857 38 1 0 -1.012600 1.183206 -1.366178 39 1 0 -2.758074 0.033002 -2.532504 40 1 0 -5.983073 -1.274466 0.985450 41 1 0 -5.163990 -0.273618 -3.113406 42 1 0 -3.612930 2.120600 2.212782 43 1 0 3.102412 -1.307330 3.218119 44 1 0 -2.866833 4.390553 -1.200532 45 1 0 5.152725 -1.174158 2.194933 46 1 0 3.064099 0.097025 -1.336064 47 1 0 7.280625 -0.446640 1.210517 48 1 0 5.210062 0.820114 -2.342762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447609 0.000000 3 F 8.755264 4.676626 0.000000 4 O 4.599956 4.266383 6.292640 0.000000 5 N 5.073704 3.506377 6.083464 2.957325 0.000000 6 N 2.560116 5.326233 8.705705 3.094923 4.810755 7 N 5.960675 4.643096 6.400544 2.824648 1.353460 8 N 7.159170 4.713561 5.975955 4.773247 2.188183 9 N 9.348066 12.813731 15.748122 9.486535 11.058313 10 C 3.851079 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107464 6.372451 2.392301 3.829913 12 C 3.663046 2.940565 6.368703 2.407079 1.449611 13 C 5.014760 2.369928 4.133583 2.419605 2.855135 14 C 3.920887 4.115634 6.398759 2.823812 5.019491 15 C 1.745062 4.151747 7.838948 3.014576 4.311797 16 C 5.234201 1.352264 3.588337 3.734376 3.369426 17 C 6.251245 3.613616 3.610499 2.745963 3.613207 18 C 2.534357 6.247098 9.962882 4.363015 5.655965 19 C 6.542508 2.333222 2.343790 4.864661 4.395083 20 C 7.399938 4.108187 2.353817 4.133899 4.586473 21 C 5.942785 3.576602 5.813233 4.189466 1.340496 22 C 1.715573 6.006526 10.146879 5.111279 5.867797 23 C 7.497612 3.587480 1.341089 4.989521 4.889868 24 C 3.981633 7.621988 11.115706 5.148884 6.606572 25 C 7.097822 5.188442 6.301248 4.033037 2.089245 26 C 4.705682 8.724113 12.422731 6.530620 7.788836 27 C 4.968925 8.020774 11.039458 4.835793 6.609119 28 C 6.079666 9.992270 13.521483 7.446426 8.794565 29 C 6.287193 9.381899 12.256318 6.007723 7.764822 30 C 6.759471 10.288297 13.446801 7.222755 8.784601 31 C 8.190514 11.681157 14.707383 8.451163 10.022814 32 H 2.775305 2.360466 6.080008 3.304452 4.075756 33 H 3.334609 3.904132 7.419231 2.568589 2.075250 34 H 3.345905 2.317156 6.386584 3.352810 2.059629 35 H 4.387935 4.966729 6.945263 2.534297 5.202382 36 H 4.787616 3.925361 5.467880 3.116190 5.151501 37 H 3.827575 4.629688 7.092737 3.850182 5.928581 38 H 5.212944 4.584245 6.350787 0.972465 2.488917 39 H 6.458361 4.491678 4.493329 2.328565 3.847891 40 H 6.948929 2.570448 2.608363 5.836198 5.085221 41 H 8.352752 5.191101 2.597613 4.752798 5.392157 42 H 5.822801 3.152410 5.825083 4.845596 2.128041 43 H 2.452462 6.815583 11.105595 6.150845 6.683282 44 H 8.043903 6.190507 6.756436 4.633806 3.130097 45 H 4.439357 8.714707 12.667052 7.041141 8.081351 46 H 4.898135 7.387236 10.111247 3.882073 5.891303 47 H 6.780326 10.858670 14.518047 8.493224 9.731054 48 H 7.108236 9.845368 12.366725 6.148178 8.025932 6 7 8 9 10 6 N 0.000000 7 N 5.130203 0.000000 8 N 6.979868 2.254800 0.000000 9 N 7.612526 10.697635 12.767572 0.000000 10 C 3.203327 2.980938 4.424063 10.334122 0.000000 11 C 2.491409 4.471367 5.864628 10.046104 1.558379 12 C 3.550901 2.430184 3.603346 10.352919 1.548996 13 C 4.652131 3.361870 4.203267 11.780115 1.536037 14 C 3.034505 5.407023 6.926094 10.127838 2.553808 15 C 1.297412 4.929550 6.487560 8.869533 2.546973 16 C 5.509442 4.205285 4.389354 12.885677 2.574316 17 C 5.475696 3.644497 4.510107 12.167474 2.548399 18 C 1.379280 6.026974 7.802361 6.864839 4.411134 19 C 6.842318 5.099513 4.859801 14.184075 3.864225 20 C 6.815211 4.634876 4.968076 13.523717 3.842647 21 C 6.048920 2.199934 1.323592 12.300456 3.533911 22 C 2.314152 6.502273 7.984869 7.766183 4.791638 23 C 7.380611 5.253437 5.111345 14.449551 4.328439 24 C 2.458194 6.738529 8.669367 5.389345 5.515870 25 C 6.440599 1.321886 1.355359 11.802422 4.085026 26 C 3.736014 7.974095 9.820873 4.831785 6.818720 27 C 2.841275 6.461587 8.565965 4.832362 5.546695 28 C 4.873812 8.820743 10.747257 3.509321 7.911941 29 C 4.223876 7.475285 9.609387 3.509806 6.840852 30 C 5.069603 8.599281 10.651718 2.595181 7.922397 31 C 6.470750 9.730229 11.798307 1.159990 9.243871 32 H 3.327940 4.961094 5.978709 10.940099 2.140779 33 H 2.963440 2.720343 4.198944 9.367635 2.164664 34 H 3.990543 3.305011 3.917096 10.997086 2.197729 35 H 2.808306 5.334502 7.110448 9.346998 2.829892 36 H 4.068555 5.512307 6.830489 11.091495 2.771282 37 H 3.275038 6.411622 7.883647 10.194414 3.500352 38 H 3.769281 1.992707 4.082583 9.652330 1.934924 39 H 5.246850 3.540250 4.826724 11.463724 2.713361 40 H 7.577847 5.922282 5.387350 15.027104 4.725781 41 H 7.554693 5.218438 5.569650 13.929740 4.711382 42 H 6.374810 3.227741 2.152807 12.896481 3.924946 43 H 3.356706 7.350389 8.732250 7.730815 5.807798 44 H 7.161867 2.101101 2.150378 12.001131 4.923961 45 H 4.091007 8.430742 10.130945 5.633759 7.125982 46 H 2.472324 5.646526 7.817379 5.650042 4.743996 47 H 5.836490 9.801781 11.668844 3.492021 8.899848 48 H 4.856292 7.559776 9.748137 3.492520 7.153824 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900492 3.870882 2.495283 0.000000 16 C 3.167046 3.088359 1.393887 3.838204 4.492069 17 C 3.566958 3.638553 1.394847 3.628176 4.912570 18 C 3.672774 4.411375 5.890097 4.293255 2.217667 19 C 4.447829 4.387818 2.448940 4.861241 5.831794 20 C 4.744535 4.798095 2.438510 4.689344 6.168513 21 C 4.829739 2.528403 3.456373 6.032848 5.413940 22 C 3.915464 4.550943 6.181931 4.770539 2.436321 23 C 5.075481 5.073379 2.792502 5.193762 6.529324 24 C 4.940981 5.523143 7.020984 5.352679 3.585935 25 C 5.612395 3.475132 4.082722 6.531259 6.171736 26 C 6.160040 6.702661 8.326465 6.588469 4.722509 27 C 5.225780 5.709770 7.008744 5.442055 4.126387 28 C 7.353892 7.816249 9.424183 7.674010 5.972476 29 C 6.587161 6.980107 8.277208 6.709929 5.511083 30 C 7.538242 7.937843 9.403597 7.727619 6.302779 31 C 8.918948 9.261457 10.705322 9.041618 7.719889 32 H 1.093373 2.820522 2.635030 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184081 2.624485 34 H 2.746386 1.088996 2.863281 4.224671 3.072189 35 H 2.167524 4.191358 3.541630 1.090540 2.755535 36 H 2.171110 4.245545 2.704470 1.092564 3.447494 37 H 2.163683 4.706011 4.018136 1.092475 2.726296 38 H 3.224457 2.424209 2.713719 3.780618 3.754821 39 H 3.754476 3.880303 2.130390 3.633513 4.938752 40 H 5.160772 5.067977 3.424295 5.641877 6.474511 41 H 5.625569 5.706120 3.422494 5.392032 7.024176 42 H 4.987895 2.864176 3.752743 6.272064 5.568971 43 H 4.950323 5.421567 7.181495 5.813794 3.495962 44 H 6.467541 4.458241 4.880704 7.254566 7.021164 45 H 6.338580 6.920430 8.607293 6.861686 4.845988 46 H 4.582738 5.062564 6.147620 4.727532 3.726323 47 H 8.289240 8.742006 10.415481 8.629900 6.866074 48 H 7.054311 7.379603 8.512986 7.064466 6.144266 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630502 6.796653 0.000000 19 C 1.383863 2.783039 7.992243 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512026 4.146741 6.838817 4.231514 4.779834 22 C 6.655490 7.280577 1.367523 8.010900 8.550741 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900464 7.769710 1.475712 9.253988 9.142552 25 C 4.684216 4.172525 7.311527 5.295705 4.835365 26 C 9.124043 9.134245 2.510026 10.489322 10.501493 27 C 8.073588 7.529093 2.484007 9.380066 8.907225 28 C 10.313302 10.122980 3.780484 11.671276 11.503095 29 C 9.392356 8.694614 3.763632 10.680616 10.061096 30 C 10.434858 9.928075 4.269693 11.759590 11.305318 31 C 11.782583 11.147447 5.704861 13.092299 12.514227 32 H 2.751666 3.850949 4.310082 3.981710 4.821165 33 H 4.138222 4.472346 3.619476 5.461280 5.724320 34 H 2.923705 4.160189 4.698459 4.202710 5.157791 35 H 4.564603 3.834063 4.109977 5.586493 4.990245 36 H 3.376034 3.006299 5.356499 4.162975 3.855162 37 H 4.557566 4.631626 4.321692 5.525995 5.585396 38 H 3.997471 2.872515 4.912977 5.045494 4.186859 39 H 3.350781 1.082977 6.587293 3.865980 2.145394 40 H 2.151584 3.865424 8.647368 1.082440 3.409944 41 H 3.839248 2.163307 8.901988 3.399854 1.083114 42 H 3.413241 4.633335 7.090285 4.059827 5.146825 43 H 7.572767 8.317648 2.212349 8.917913 9.574971 44 H 5.568691 4.711564 8.037496 6.063700 5.265602 45 H 9.261988 9.535340 2.740332 10.627873 10.875428 46 H 7.296603 6.558268 2.673216 8.560920 7.928045 47 H 11.252681 11.157998 4.654811 12.618310 12.535829 48 H 9.717673 8.765321 4.630806 10.952087 10.099492 21 22 23 24 25 21 C 0.000000 22 C 6.887660 0.000000 23 C 4.793453 8.844209 0.000000 24 C 7.842696 2.537909 9.783347 0.000000 25 C 2.091263 7.715986 5.337624 8.015534 0.000000 26 C 8.968353 3.031605 11.090590 1.400527 9.218747 27 C 7.911542 3.763485 9.721500 1.400276 7.722564 28 C 9.998756 4.411698 12.189115 2.421695 10.037690 29 C 9.059279 4.946481 10.951837 2.422008 8.677751 30 C 10.040666 5.207964 12.127606 2.794166 9.793331 31 C 11.272636 6.619176 13.399297 4.229356 10.873876 32 H 4.832712 4.221127 4.846493 5.693969 5.970458 33 H 3.238992 3.841483 6.110582 4.617095 3.884518 34 H 2.644549 4.518953 5.146547 5.956968 4.136227 35 H 6.343375 4.880551 5.735450 4.918462 6.513519 36 H 6.019924 5.791783 4.337646 6.413279 6.495698 37 H 6.910560 4.657055 5.955718 5.393450 7.551913 38 H 3.704740 5.656202 5.087459 5.588547 3.184608 39 H 4.596137 7.261507 3.369173 7.389674 4.183253 40 H 4.721933 8.516117 2.161383 9.973628 6.026183 41 H 5.584343 9.420551 2.144243 9.811918 5.309292 42 H 1.080325 6.935353 4.875544 8.213291 3.150623 43 H 7.626667 1.079884 9.814452 2.942688 8.520561 44 H 3.135518 8.553116 5.900931 8.605650 1.080409 45 H 9.184066 2.744604 11.344265 2.162193 9.659231 46 H 7.221771 4.025476 8.807196 2.146568 6.913653 47 H 10.898903 5.074870 13.184651 3.404355 11.000233 48 H 9.326649 5.884774 11.093079 3.404982 8.707175 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803862 6.149264 8.073752 7.527731 8.391017 33 H 5.757247 4.827896 6.831833 6.066459 6.965097 34 H 7.023132 6.362190 8.230369 7.672257 8.517003 35 H 6.212291 4.762095 7.163629 5.942657 7.048655 36 H 7.669794 6.422902 8.738825 7.661569 8.736418 37 H 6.492544 5.654581 7.606969 6.901210 7.786383 38 H 6.948020 5.177596 7.789641 6.253902 7.489193 39 H 8.782711 6.971051 9.663695 8.043909 9.336449 40 H 11.150950 10.207273 12.381636 11.535080 12.558643 41 H 11.193660 9.449162 12.122508 10.524414 11.819328 42 H 9.270617 8.448156 10.383215 9.653514 10.557828 43 H 2.929503 4.299341 4.257941 5.300048 5.282926 44 H 9.812611 8.162143 10.524270 8.998222 10.153041 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279467 3.311495 0.000000 34 H 9.881299 2.593540 1.778255 0.000000 35 H 8.298000 3.058455 4.283621 4.731034 0.000000 36 H 10.024110 2.492617 4.743880 4.530635 1.775885 37 H 9.105281 2.474386 4.898079 4.856639 1.774421 38 H 8.656185 4.034876 2.572567 3.479095 3.481421 39 H 10.486853 4.306816 4.508514 4.617310 3.519987 40 H 13.918064 4.511803 6.141406 4.678099 6.462053 41 H 12.964682 5.797139 6.571476 6.157617 5.546156 42 H 11.838042 4.756408 3.632107 2.540627 6.742256 43 H 6.622848 5.156465 4.671859 5.293203 5.938653 44 H 11.138409 6.907502 4.774780 5.187892 7.120398 45 H 4.583638 6.828265 6.011962 7.076041 6.644587 46 H 4.597384 5.589705 4.282893 5.827223 3.960474 47 H 2.675785 8.947620 7.746417 9.088398 8.163722 48 H 2.675810 8.059882 6.517207 8.175325 6.187946 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979983 4.815647 0.000000 39 H 3.152208 4.691207 2.393734 0.000000 40 H 4.970868 6.179642 6.022948 4.948342 0.000000 41 H 4.520048 6.286695 4.733833 2.493972 4.298048 42 H 6.245998 7.042917 4.522099 5.254196 4.318610 43 H 6.830372 5.623675 6.644688 8.319342 9.355851 44 H 7.183411 8.308058 3.708463 4.557875 6.825094 45 H 7.949740 6.655237 7.499994 9.294441 11.201737 46 H 5.631360 5.100077 4.219025 5.944179 9.440431 47 H 9.706777 8.492951 8.835911 10.724539 13.291412 48 H 7.931953 7.348896 6.309285 8.009166 11.863833 41 42 43 44 45 41 H 0.000000 42 H 6.042047 0.000000 43 H 10.463755 7.606394 0.000000 44 H 5.539902 4.166540 9.360675 0.000000 45 H 11.637184 9.364425 2.295305 10.334820 0.000000 46 H 8.426017 7.827636 4.765948 7.323162 4.294904 47 H 13.175533 11.236761 4.714733 11.497064 2.454855 48 H 10.459976 10.014461 6.315980 8.904434 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833758 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9415623084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8994450191 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3575. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 364 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3575. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3121 594. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000528 -0.000003421 -0.000002297 2 9 0.000000385 -0.000002243 -0.000000394 3 9 -0.000000343 0.000002005 0.000000461 4 8 -0.000000295 0.000001660 0.000000598 5 7 0.000000233 -0.000000893 0.000003168 6 7 0.000000113 -0.000000356 -0.000001591 7 7 -0.000000071 0.000000543 0.000004124 8 7 0.000000257 -0.000000736 0.000005576 9 7 -0.000000367 0.000001924 -0.000000546 10 6 -0.000000028 0.000000187 0.000000210 11 6 0.000000048 -0.000000396 -0.000001770 12 6 0.000000239 -0.000001281 0.000001486 13 6 -0.000000102 0.000000677 0.000000213 14 6 -0.000000265 0.000001151 -0.000003076 15 6 0.000000111 -0.000001314 -0.000001806 16 6 0.000000118 -0.000000571 0.000000033 17 6 -0.000000415 0.000002402 0.000000570 18 6 0.000000297 -0.000001530 -0.000001755 19 6 -0.000000007 -0.000000151 -0.000000011 20 6 -0.000000494 0.000002844 0.000000678 21 6 0.000000398 -0.000001661 0.000004210 22 6 0.000000542 -0.000003220 -0.000002220 23 6 -0.000000231 0.000001555 0.000000382 24 6 0.000000064 -0.000000810 -0.000001551 25 6 0.000000055 0.000000578 0.000005594 26 6 0.000000209 -0.000001779 -0.000002062 27 6 -0.000000181 0.000000900 -0.000000746 28 6 0.000000136 -0.000001099 -0.000001740 29 6 -0.000000342 0.000001600 -0.000000548 30 6 -0.000000114 0.000000626 -0.000001032 31 6 -0.000000179 0.000001352 -0.000000796 32 1 0.000000205 -0.000001406 -0.000002144 33 1 0.000000304 -0.000001487 0.000001615 34 1 0.000000452 -0.000002556 0.000001082 35 1 -0.000000434 0.000002158 -0.000002701 36 1 -0.000000371 0.000001732 -0.000003032 37 1 -0.000000208 0.000000694 -0.000004418 38 1 -0.000000271 0.000001812 0.000001884 39 1 -0.000000553 0.000003374 0.000000789 40 1 0.000000205 -0.000001161 -0.000000186 41 1 -0.000000705 0.000004196 0.000000946 42 1 0.000000543 -0.000002847 0.000003762 43 1 0.000000704 -0.000004336 -0.000002314 44 1 -0.000000151 0.000001621 0.000006539 45 1 0.000000483 -0.000003075 -0.000002594 46 1 -0.000000287 0.000001649 -0.000000454 47 1 0.000000284 -0.000001835 -0.000002136 48 1 -0.000000499 0.000002924 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006539 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000030 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= 5.64D-11 DEPred=-4.65D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00154 0.00318 0.00358 0.00510 0.00590 Eigenvalues --- 0.00821 0.00929 0.01151 0.01432 0.01504 Eigenvalues --- 0.01690 0.01843 0.01934 0.02090 0.02101 Eigenvalues --- 0.02142 0.02156 0.02165 0.02196 0.02203 Eigenvalues --- 0.02213 0.02216 0.02218 0.02241 0.02251 Eigenvalues --- 0.02259 0.02276 0.02288 0.02314 0.02463 Eigenvalues --- 0.02509 0.02622 0.02707 0.03238 0.03895 Eigenvalues --- 0.04928 0.05082 0.05276 0.05535 0.05611 Eigenvalues --- 0.05690 0.06028 0.06421 0.06539 0.06883 Eigenvalues --- 0.07595 0.08277 0.08429 0.09319 0.12390 Eigenvalues --- 0.14656 0.14954 0.15568 0.15936 0.15994 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16011 Eigenvalues --- 0.16029 0.16085 0.16145 0.16370 0.17108 Eigenvalues --- 0.17506 0.19361 0.19831 0.21952 0.22253 Eigenvalues --- 0.22778 0.22997 0.23336 0.23870 0.24041 Eigenvalues --- 0.24211 0.24746 0.24759 0.25009 0.25084 Eigenvalues --- 0.25314 0.25778 0.25928 0.26485 0.27264 Eigenvalues --- 0.28215 0.28924 0.29537 0.30395 0.31836 Eigenvalues --- 0.32487 0.32779 0.33337 0.34421 0.34516 Eigenvalues --- 0.34534 0.34585 0.34667 0.34860 0.35075 Eigenvalues --- 0.35433 0.35489 0.35532 0.35569 0.35655 Eigenvalues --- 0.35739 0.35754 0.36010 0.36059 0.36204 Eigenvalues --- 0.36303 0.40441 0.41260 0.42044 0.42643 Eigenvalues --- 0.42914 0.43526 0.44269 0.45676 0.46238 Eigenvalues --- 0.46508 0.46839 0.47480 0.47700 0.47881 Eigenvalues --- 0.47939 0.48921 0.49778 0.50450 0.51862 Eigenvalues --- 0.52556 0.53654 0.54902 0.56351 0.60951 Eigenvalues --- 0.64488 0.64924 1.28638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.03535086D-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: 0.78498 0.21502 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000394 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 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 0.00000 2.73937 R9 2.53317 0.00000 -0.00000 0.00000 -0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 -0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.848244D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763099 -1.701493 2.596169 2 9 0 -3.549696 -0.999439 1.766633 3 9 0 -6.991888 -0.956783 -1.398855 4 8 0 -0.814835 0.236371 -1.265748 5 7 0 -2.119032 2.019098 0.700651 6 7 0 1.555730 -1.052754 0.249881 7 7 0 -1.848833 2.725737 -0.421627 8 7 0 -3.658611 3.572129 0.623578 9 7 0 8.633010 0.990566 -1.670402 10 6 0 -1.514119 -0.222416 -0.134659 11 6 0 -0.878738 -1.580934 0.288736 12 6 0 -1.367033 0.817477 1.003927 13 6 0 -2.998757 -0.433016 -0.467689 14 6 0 -0.818924 -2.561879 -0.886688 15 6 0 0.489456 -1.408513 0.897780 16 6 0 -3.943050 -0.805883 0.487404 17 6 0 -3.470910 -0.247658 -1.767039 18 6 0 2.658964 -0.984340 1.074870 19 6 0 -5.286156 -0.988165 0.208268 20 6 0 -4.810079 -0.419941 -2.100255 21 6 0 -3.203607 2.529736 1.300546 22 6 0 2.417505 -1.300499 2.383251 23 6 0 -5.695424 -0.787290 -1.100571 24 6 0 3.954002 -0.573999 0.498481 25 6 0 -2.799166 3.644568 -0.421939 26 6 0 5.152195 -0.726528 1.207385 27 6 0 3.990398 -0.017036 -0.785747 28 6 0 6.357603 -0.323763 0.655622 29 6 0 5.190415 0.387229 -1.349070 30 6 0 6.379638 0.236244 -0.627199 31 6 0 7.625821 0.653134 -1.204262 32 1 0 -1.530269 -1.997728 1.061559 33 1 0 -0.312860 1.081529 1.107305 34 1 0 -1.734973 0.429345 1.952551 35 1 0 -0.160239 -2.178843 -1.666877 36 1 0 -1.815055 -2.714620 -1.308695 37 1 0 -0.436402 -3.527122 -0.546856 38 1 0 -1.012600 1.183203 -1.366181 39 1 0 -2.758075 0.033001 -2.532504 40 1 0 -5.983073 -1.274464 0.985453 41 1 0 -5.163992 -0.273618 -3.113404 42 1 0 -3.612929 2.120602 2.212779 43 1 0 3.102412 -1.307329 3.218119 44 1 0 -2.866830 4.390552 -1.200537 45 1 0 5.152726 -1.174169 2.194929 46 1 0 3.064097 0.097036 -1.336059 47 1 0 7.280625 -0.446649 1.210514 48 1 0 5.210060 0.820127 -2.342756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447607 0.000000 3 F 8.755264 4.676626 0.000000 4 O 4.599956 4.266382 6.292640 0.000000 5 N 5.073704 3.506377 6.083463 2.957325 0.000000 6 N 2.560116 5.326232 8.705706 3.094924 4.810753 7 N 5.960675 4.643097 6.400543 2.824648 1.353460 8 N 7.159170 4.713562 5.975953 4.773247 2.188183 9 N 9.348065 12.813729 15.748123 9.486535 11.058309 10 C 3.851079 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107463 6.372451 2.392301 3.829913 12 C 3.663046 2.940565 6.368702 2.407079 1.449611 13 C 5.014760 2.369928 4.133583 2.419605 2.855135 14 C 3.920887 4.115634 6.398761 2.823811 5.019490 15 C 1.745062 4.151746 7.838948 3.014577 4.311797 16 C 5.234200 1.352264 3.588337 3.734376 3.369426 17 C 6.251244 3.613616 3.610499 2.745963 3.613205 18 C 2.534357 6.247096 9.962882 4.363016 5.655964 19 C 6.542507 2.333222 2.343790 4.864661 4.395082 20 C 7.399938 4.108187 2.353817 4.133899 4.586471 21 C 5.942785 3.576603 5.813231 4.189465 1.340496 22 C 1.715573 6.006524 10.146879 5.111280 5.867796 23 C 7.497611 3.587480 1.341089 4.989521 4.889867 24 C 3.981633 7.621986 11.115706 5.148884 6.606570 25 C 7.097822 5.188443 6.301247 4.033037 2.089245 26 C 4.705682 8.724112 12.422731 6.530621 7.788837 27 C 4.968925 8.020771 11.039459 4.835792 6.609113 28 C 6.079666 9.992269 13.521483 7.446427 8.794565 29 C 6.287193 9.381896 12.256319 6.007722 7.764816 30 C 6.759470 10.288295 13.446802 7.222755 8.784598 31 C 8.190513 11.681155 14.707384 8.451163 10.022810 32 H 2.775305 2.360465 6.080008 3.304452 4.075757 33 H 3.334609 3.904132 7.419230 2.568589 2.075250 34 H 3.345905 2.317155 6.386582 3.352810 2.059629 35 H 4.387935 4.966729 6.945264 2.534297 5.202381 36 H 4.787616 3.925362 5.467882 3.116189 5.151501 37 H 3.827575 4.629688 7.092738 3.850182 5.928581 38 H 5.212945 4.584245 6.350787 0.972465 2.488917 39 H 6.458361 4.491678 4.493329 2.328565 3.847889 40 H 6.948927 2.570448 2.608363 5.836198 5.085221 41 H 8.352752 5.191101 2.597613 4.752798 5.392155 42 H 5.822801 3.152412 5.825081 4.845596 2.128041 43 H 2.452462 6.815581 11.105595 6.150846 6.683281 44 H 8.043903 6.190509 6.756436 4.633805 3.130097 45 H 4.439357 8.714706 12.667051 7.041143 8.081354 46 H 4.898134 7.387233 10.111247 3.882071 5.891294 47 H 6.780326 10.858669 14.518047 8.493225 9.731055 48 H 7.108236 9.845365 12.366725 6.148177 8.025924 6 7 8 9 10 6 N 0.000000 7 N 5.130202 0.000000 8 N 6.979866 2.254800 0.000000 9 N 7.612526 10.697631 12.767567 0.000000 10 C 3.203327 2.980938 4.424063 10.334121 0.000000 11 C 2.491409 4.471367 5.864628 10.046104 1.558379 12 C 3.550900 2.430184 3.603346 10.352916 1.548996 13 C 4.652131 3.361869 4.203267 11.780115 1.536037 14 C 3.034506 5.407022 6.926094 10.127840 2.553808 15 C 1.297412 4.929550 6.487560 8.869533 2.546973 16 C 5.509441 4.205285 4.389355 12.885676 2.574316 17 C 5.475697 3.644495 4.510105 12.167474 2.548399 18 C 1.379280 6.026973 7.802360 6.864838 4.411134 19 C 6.842317 5.099512 4.859801 14.184075 3.864225 20 C 6.815212 4.634874 4.968074 13.523718 3.842647 21 C 6.048919 2.199934 1.323592 12.300451 3.533911 22 C 2.314152 6.502273 7.984868 7.766183 4.791638 23 C 7.380612 5.253436 5.111343 14.449551 4.328439 24 C 2.458194 6.738528 8.669365 5.389345 5.515870 25 C 6.440598 1.321886 1.355359 11.802417 4.085026 26 C 3.736014 7.974096 9.820874 4.831785 6.818720 27 C 2.841276 6.461580 8.565958 4.832362 5.546693 28 C 4.873811 8.820743 10.747257 3.509321 7.911941 29 C 4.223876 7.475278 9.609379 3.509806 6.840850 30 C 5.069603 8.599278 10.651714 2.595181 7.922396 31 C 6.470750 9.730225 11.798302 1.159990 9.243871 32 H 3.327940 4.961094 5.978710 10.940099 2.140779 33 H 2.963439 2.720343 4.198943 9.367632 2.164664 34 H 3.990542 3.305011 3.917096 10.997083 2.197729 35 H 2.808306 5.334501 7.110447 9.347000 2.829892 36 H 4.068555 5.512306 6.830490 11.091497 2.771282 37 H 3.275038 6.411622 7.883648 10.194416 3.500352 38 H 3.769281 1.992707 4.082582 9.652329 1.934924 39 H 5.246851 3.540247 4.826721 11.463725 2.713361 40 H 7.577847 5.922282 5.387350 15.027103 4.725781 41 H 7.554694 5.218436 5.569647 13.929741 4.711382 42 H 6.374809 3.227741 2.152807 12.896476 3.924946 43 H 3.356706 7.350388 8.732249 7.730814 5.807798 44 H 7.161866 2.101101 2.150378 12.001125 4.923961 45 H 4.091006 8.430745 10.130949 5.633759 7.125983 46 H 2.472326 5.646516 7.817368 5.650042 4.743993 47 H 5.836489 9.801782 11.668845 3.492021 8.899848 48 H 4.856293 7.559766 9.748126 3.492520 7.153822 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900492 3.870882 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838205 4.492069 17 C 3.566958 3.638553 1.394847 3.628178 4.912571 18 C 3.672774 4.411374 5.890097 4.293255 2.217667 19 C 4.447829 4.387818 2.448940 4.861242 5.831794 20 C 4.744536 4.798095 2.438510 4.689346 6.168514 21 C 4.829740 2.528403 3.456373 6.032848 5.413940 22 C 3.915464 4.550943 6.181931 4.770540 2.436321 23 C 5.075481 5.073378 2.792502 5.193763 6.529324 24 C 4.940980 5.523141 7.020983 5.352680 3.585935 25 C 5.612395 3.475132 4.082722 6.531259 6.171736 26 C 6.160039 6.702662 8.326465 6.588468 4.722509 27 C 5.225781 5.709765 7.008744 5.442058 4.126387 28 C 7.353891 7.816248 9.424183 7.674009 5.972476 29 C 6.587161 6.980102 8.277207 6.709932 5.511083 30 C 7.538243 7.937841 9.403597 7.727620 6.302779 31 C 8.918949 9.261454 10.705322 9.041620 7.719889 32 H 1.093373 2.820523 2.635030 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184081 2.624485 34 H 2.746386 1.088996 2.863280 4.224671 3.072190 35 H 2.167524 4.191357 3.541631 1.090540 2.755536 36 H 2.171110 4.245545 2.704471 1.092564 3.447494 37 H 2.163683 4.706011 4.018136 1.092475 2.726296 38 H 3.224457 2.424209 2.713719 3.780617 3.754822 39 H 3.754476 3.880302 2.130390 3.633514 4.938752 40 H 5.160772 5.067976 3.424295 5.641877 6.474510 41 H 5.625570 5.706119 3.422494 5.392033 7.024177 42 H 4.987896 2.864176 3.752743 6.272064 5.568971 43 H 4.950324 5.421567 7.181494 5.813795 3.495962 44 H 6.467541 4.458241 4.880704 7.254565 7.021164 45 H 6.338579 6.920433 8.607294 6.861683 4.845987 46 H 4.582739 5.062557 6.147619 4.727538 3.726324 47 H 8.289240 8.742007 10.415481 8.629899 6.866073 48 H 7.054312 7.379596 8.512985 7.064471 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630501 6.796654 0.000000 19 C 1.383864 2.783039 7.992243 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512026 4.146739 6.838816 4.231514 4.779832 22 C 6.655489 7.280578 1.367523 8.010898 8.550741 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900463 7.769710 1.475712 9.253987 9.142553 25 C 4.684217 4.172524 7.311526 5.295705 4.835364 26 C 9.124042 9.134246 2.510025 10.489321 10.501494 27 C 8.073586 7.529093 2.484007 9.380065 8.907225 28 C 10.313301 10.122981 3.780484 11.671276 11.503096 29 C 9.392355 8.694615 3.763632 10.680616 10.061097 30 C 10.434858 9.928076 4.269693 11.759589 11.305319 31 C 11.782582 11.147448 5.704861 13.092298 12.514228 32 H 2.751666 3.850949 4.310081 3.981710 4.821165 33 H 4.138222 4.472345 3.619475 5.461280 5.724319 34 H 2.923704 4.160187 4.698458 4.202709 5.157790 35 H 4.564603 3.834065 4.109978 5.586494 4.990247 36 H 3.376035 3.006300 5.356500 4.162976 3.855164 37 H 4.557567 4.631627 4.321693 5.525996 5.585397 38 H 3.997471 2.872515 4.912978 5.045494 4.186858 39 H 3.350781 1.082977 6.587294 3.865980 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413241 4.633333 7.090284 4.059826 5.146823 43 H 7.572766 8.317648 2.212349 8.917911 9.574971 44 H 5.568691 4.711563 8.037495 6.063700 5.265600 45 H 9.261987 9.535340 2.740331 10.627873 10.875428 46 H 7.296601 6.558268 2.673216 8.560919 7.928046 47 H 11.252681 11.157999 4.654811 12.618309 12.535830 48 H 9.717671 8.765321 4.630806 10.952087 10.099493 21 22 23 24 25 21 C 0.000000 22 C 6.887659 0.000000 23 C 4.793452 8.844208 0.000000 24 C 7.842694 2.537909 9.783347 0.000000 25 C 2.091263 7.715985 5.337623 8.015532 0.000000 26 C 8.968353 3.031605 11.090590 1.400527 9.218748 27 C 7.911535 3.763484 9.721500 1.400276 7.722557 28 C 9.998756 4.411698 12.189115 2.421695 10.037689 29 C 9.059272 4.946481 10.951837 2.422008 8.677743 30 C 10.040662 5.207964 12.127606 2.794166 9.793327 31 C 11.272632 6.619176 13.399297 4.229356 10.873871 32 H 4.832713 4.221127 4.846492 5.693969 5.970459 33 H 3.238992 3.841482 6.110581 4.617093 3.884517 34 H 2.644549 4.518953 5.146545 5.956966 4.136226 35 H 6.343375 4.880552 5.735451 4.918463 6.513518 36 H 6.019925 5.791784 4.337648 6.413279 6.495698 37 H 6.910561 4.657055 5.955719 5.393451 7.551913 38 H 3.704740 5.656203 5.087459 5.588547 3.184608 39 H 4.596135 7.261508 3.369174 7.389675 4.183251 40 H 4.721933 8.516115 2.161383 9.973627 6.026184 41 H 5.584340 9.420552 2.144243 9.811919 5.309290 42 H 1.080325 6.935353 4.875542 8.213289 3.150623 43 H 7.626666 1.079884 9.814451 2.942688 8.520560 44 H 3.135518 8.553115 5.900931 8.605648 1.080409 45 H 9.184070 2.744605 11.344265 2.162193 9.659234 46 H 7.221761 4.025475 8.807196 2.146568 6.913643 47 H 10.898904 5.074871 13.184651 3.404355 11.000234 48 H 9.326640 5.884773 11.093079 3.404982 8.707164 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803862 6.149264 8.073751 7.527731 8.391017 33 H 5.757248 4.827890 6.831832 6.066454 6.965094 34 H 7.023132 6.362186 8.230369 7.672253 8.517001 35 H 6.212290 4.762099 7.163629 5.942661 7.048657 36 H 7.669793 6.422906 8.738825 7.661573 8.736419 37 H 6.492542 5.654585 7.606968 6.901214 7.786384 38 H 6.948022 5.177593 7.789642 6.253899 7.489193 39 H 8.782712 6.971052 9.663696 8.043910 9.336450 40 H 11.150949 10.207272 12.381635 11.535079 12.558642 41 H 11.193661 9.449163 12.122509 10.524416 11.819330 42 H 9.270618 8.448150 10.383215 9.653507 10.557825 43 H 2.929504 4.299340 4.257941 5.300047 5.282926 44 H 9.812612 8.162136 10.524270 8.998214 10.153037 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279464 3.311496 0.000000 34 H 9.881296 2.593541 1.778255 0.000000 35 H 8.298002 3.058455 4.283620 4.731034 0.000000 36 H 10.024112 2.492617 4.743880 4.530635 1.775885 37 H 9.105283 2.474386 4.898079 4.856640 1.774421 38 H 8.656183 4.034876 2.572568 3.479095 3.481421 39 H 10.486854 4.306816 4.508514 4.617309 3.519988 40 H 13.918063 4.511803 6.141406 4.678097 6.462054 41 H 12.964684 5.797139 6.571475 6.157615 5.546158 42 H 11.838037 4.756409 3.632107 2.540627 6.742256 43 H 6.622848 5.156465 4.671859 5.293202 5.938654 44 H 11.138404 6.907503 4.774780 5.187891 7.120397 45 H 4.583638 6.828264 6.011965 7.076044 6.644585 46 H 4.597384 5.589705 4.282884 5.827217 3.960481 47 H 2.675785 8.947619 7.746418 9.088399 8.163721 48 H 2.675810 8.059882 6.517200 8.175320 6.187952 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979983 4.815647 0.000000 39 H 3.152209 4.691209 2.393733 0.000000 40 H 4.970869 6.179643 6.022948 4.948343 0.000000 41 H 4.520050 6.286697 4.733833 2.493972 4.298048 42 H 6.245999 7.042918 4.522099 5.254195 4.318609 43 H 6.830373 5.623676 6.644688 8.319343 9.355849 44 H 7.183411 8.308058 3.708462 4.557873 6.825095 45 H 7.949738 6.655233 7.499996 9.294442 11.201736 46 H 5.631366 5.100084 4.219020 5.944180 9.440429 47 H 9.706776 8.492949 8.835913 10.724540 13.291411 48 H 7.931958 7.348903 6.309280 8.009167 11.863832 41 42 43 44 45 41 H 0.000000 42 H 6.042045 0.000000 43 H 10.463756 7.606393 0.000000 44 H 5.539900 4.166540 9.360674 0.000000 45 H 11.637184 9.364429 2.295308 10.334824 0.000000 46 H 8.426019 7.827627 4.765947 7.323151 4.294904 47 H 13.175534 11.236762 4.714734 11.497066 2.454855 48 H 10.459978 10.014453 6.315979 8.904423 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833759 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9416843217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8995670298 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 4.22D-15 for 3610. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 883. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3610 233. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 2 cycles NFock= 2 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 0.000000553 -0.000003478 -0.000002291 2 9 0.000000373 -0.000002252 -0.000000411 3 9 -0.000000322 0.000001983 0.000000459 4 8 -0.000000255 0.000001641 0.000000619 5 7 0.000000314 -0.000000888 0.000003119 6 7 0.000000151 -0.000000431 -0.000001644 7 7 -0.000000055 0.000000604 0.000004214 8 7 0.000000225 -0.000000679 0.000005608 9 7 -0.000000330 0.000001913 -0.000000567 10 6 -0.000000027 0.000000210 0.000000183 11 6 0.000000057 -0.000000416 -0.000001780 12 6 0.000000235 -0.000001267 0.000001518 13 6 -0.000000093 0.000000674 0.000000219 14 6 -0.000000268 0.000001152 -0.000003066 15 6 0.000000049 -0.000001194 -0.000001772 16 6 0.000000079 -0.000000587 0.000000051 17 6 -0.000000431 0.000002386 0.000000545 18 6 0.000000312 -0.000001469 -0.000001738 19 6 0.000000028 -0.000000165 0.000000011 20 6 -0.000000500 0.000002846 0.000000685 21 6 0.000000366 -0.000001695 0.000004201 22 6 0.000000524 -0.000003211 -0.000002235 23 6 -0.000000256 0.000001585 0.000000358 24 6 0.000000041 -0.000000797 -0.000001542 25 6 0.000000053 0.000000517 0.000005526 26 6 0.000000189 -0.000001728 -0.000002027 27 6 -0.000000170 0.000000832 -0.000000756 28 6 0.000000155 -0.000001059 -0.000001702 29 6 -0.000000345 0.000001562 -0.000000595 30 6 -0.000000105 0.000000617 -0.000001040 31 6 -0.000000233 0.000001353 -0.000000770 32 1 0.000000191 -0.000001389 -0.000002156 33 1 0.000000290 -0.000001480 0.000001610 34 1 0.000000466 -0.000002564 0.000001080 35 1 -0.000000427 0.000002164 -0.000002713 36 1 -0.000000370 0.000001737 -0.000003033 37 1 -0.000000213 0.000000698 -0.000004412 38 1 -0.000000276 0.000001797 0.000001913 39 1 -0.000000568 0.000003367 0.000000790 40 1 0.000000199 -0.000001168 -0.000000190 41 1 -0.000000704 0.000004193 0.000000944 42 1 0.000000550 -0.000002857 0.000003757 43 1 0.000000701 -0.000004353 -0.000002312 44 1 -0.000000151 0.000001628 0.000006541 45 1 0.000000484 -0.000003028 -0.000002588 46 1 -0.000000273 0.000001617 -0.000000471 47 1 0.000000278 -0.000001797 -0.000002120 48 1 -0.000000493 0.000002874 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006541 RMS 0.000001799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000042 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= 1.82D-12 DEPred=-2.85D-12 R=-6.39D-01 Trust test=-6.39D-01 RLast= 1.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00147 0.00316 0.00325 0.00566 0.00595 Eigenvalues --- 0.00839 0.00918 0.01238 0.01436 0.01499 Eigenvalues --- 0.01699 0.01841 0.01938 0.02088 0.02102 Eigenvalues --- 0.02150 0.02161 0.02168 0.02196 0.02202 Eigenvalues --- 0.02214 0.02215 0.02217 0.02239 0.02252 Eigenvalues --- 0.02259 0.02277 0.02288 0.02315 0.02473 Eigenvalues --- 0.02512 0.02617 0.02709 0.03183 0.03902 Eigenvalues --- 0.04933 0.05166 0.05270 0.05552 0.05612 Eigenvalues --- 0.05691 0.05989 0.06413 0.06520 0.06967 Eigenvalues --- 0.07574 0.08321 0.08491 0.09302 0.12429 Eigenvalues --- 0.14513 0.15282 0.15705 0.15943 0.15997 Eigenvalues --- 0.16001 0.16002 0.16006 0.16006 0.16022 Eigenvalues --- 0.16040 0.16078 0.16184 0.16396 0.17115 Eigenvalues --- 0.17561 0.19442 0.20057 0.21957 0.22226 Eigenvalues --- 0.22717 0.22913 0.23336 0.23888 0.24121 Eigenvalues --- 0.24205 0.24726 0.24808 0.25014 0.25189 Eigenvalues --- 0.25331 0.25805 0.25880 0.26544 0.27278 Eigenvalues --- 0.28244 0.28968 0.29560 0.30668 0.31850 Eigenvalues --- 0.32425 0.32897 0.33633 0.34514 0.34528 Eigenvalues --- 0.34580 0.34600 0.34719 0.34880 0.35055 Eigenvalues --- 0.35480 0.35488 0.35546 0.35571 0.35648 Eigenvalues --- 0.35728 0.35768 0.36029 0.36078 0.36218 Eigenvalues --- 0.36374 0.40363 0.41433 0.42025 0.42655 Eigenvalues --- 0.43002 0.43586 0.44309 0.45720 0.46432 Eigenvalues --- 0.46621 0.46848 0.47492 0.47705 0.47900 Eigenvalues --- 0.48004 0.48928 0.49822 0.50177 0.51854 Eigenvalues --- 0.52554 0.53653 0.54934 0.56386 0.61163 Eigenvalues --- 0.64919 0.65352 1.28857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-5.58794886D-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: 0.37547 0.62453 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000370 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 -0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 -0.00000 0.00000 -0.00000 2.65830 R6 1.83769 0.00000 -0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 -0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 -0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 -0.00000 0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 -0.00000 0.00000 0.00000 2.94491 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 2.84880 -0.00000 -0.00000 0.00000 -0.00000 2.84880 R21 2.06618 0.00000 -0.00000 0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05791 0.00000 -0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 -0.00000 0.00000 -0.00000 2.61512 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 -0.00000 0.00000 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-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 3.13449 D84 -0.00675 0.00000 -0.00000 -0.00000 -0.00000 -0.00675 D85 0.00302 0.00000 -0.00000 0.00000 0.00000 0.00302 D86 -3.12333 -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 0.00000 -0.00000 -2.92636 D90 0.21686 -0.00000 -0.00000 0.00000 -0.00000 0.21686 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 -0.00121 -0.00000 -0.00000 0.00000 -0.00000 -0.00121 D96 3.14072 0.00000 0.00000 -0.00000 0.00000 3.14072 D97 3.13966 0.00000 0.00000 -0.00000 0.00000 3.13966 D98 -0.00228 0.00000 -0.00000 0.00000 0.00000 -0.00228 D99 -0.00228 0.00000 0.00000 -0.00000 0.00000 -0.00228 D100 3.13897 -0.00000 -0.00000 0.00000 -0.00000 3.13897 D101 -3.13064 -0.00000 -0.00000 -0.00000 -0.00000 -3.13064 D102 0.02405 -0.00000 -0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 0.00000 -0.00000 -0.00000 -0.00000 0.00933 D104 -3.11917 -0.00000 -0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 -0.00000 0.00000 3.13695 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 3.12347 -0.00000 0.00000 -0.00000 0.00000 3.12347 D112 -0.01142 0.00000 0.00000 0.00000 0.00000 -0.01142 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 3.14001 0.00000 -0.00000 0.00000 0.00000 3.14001 D116 0.00044 0.00000 -0.00000 0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 -0.00000 0.00000 0.00000 -3.13985 D119 3.13379 0.00000 0.00000 -0.00000 0.00000 3.13379 D120 -0.00495 0.00000 -0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 0.00000 -0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 -0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.531482D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763099 -1.701490 2.596169 2 9 0 -3.549697 -0.999440 1.766632 3 9 0 -6.991887 -0.956787 -1.398859 4 8 0 -0.814835 0.236375 -1.265746 5 7 0 -2.119035 2.019099 0.700654 6 7 0 1.555730 -1.052752 0.249881 7 7 0 -1.848837 2.725739 -0.421623 8 7 0 -3.658615 3.572128 0.623581 9 7 0 8.633013 0.990558 -1.670405 10 6 0 -1.514119 -0.222414 -0.134658 11 6 0 -0.878738 -1.580932 0.288736 12 6 0 -1.367035 0.817478 1.003929 13 6 0 -2.998757 -0.433015 -0.467689 14 6 0 -0.818923 -2.561876 -0.886689 15 6 0 0.489457 -1.408511 0.897780 16 6 0 -3.943050 -0.805883 0.487403 17 6 0 -3.470909 -0.247657 -1.767040 18 6 0 2.658964 -0.984338 1.074870 19 6 0 -5.286156 -0.988167 0.208266 20 6 0 -4.810078 -0.419942 -2.100256 21 6 0 -3.203611 2.529735 1.300549 22 6 0 2.417505 -1.300496 2.383251 23 6 0 -5.695424 -0.787292 -1.100573 24 6 0 3.954002 -0.573999 0.498481 25 6 0 -2.799170 3.644569 -0.421936 26 6 0 5.152195 -0.726525 1.207386 27 6 0 3.990400 -0.017041 -0.785749 28 6 0 6.357603 -0.323762 0.655623 29 6 0 5.190417 0.387222 -1.349073 30 6 0 6.379640 0.236240 -0.627201 31 6 0 7.625824 0.653128 -1.204265 32 1 0 -1.530268 -1.997727 1.061559 33 1 0 -0.312862 1.081531 1.107308 34 1 0 -1.734975 0.429345 1.952552 35 1 0 -0.160238 -2.178839 -1.666877 36 1 0 -1.815053 -2.714617 -1.308696 37 1 0 -0.436400 -3.527119 -0.546858 38 1 0 -1.012601 1.183207 -1.366178 39 1 0 -2.758074 0.033003 -2.532504 40 1 0 -5.983073 -1.274468 0.985450 41 1 0 -5.163990 -0.273619 -3.113406 42 1 0 -3.612932 2.120600 2.212781 43 1 0 3.102412 -1.307327 3.218120 44 1 0 -2.866835 4.390553 -1.200532 45 1 0 5.152725 -1.174162 2.194932 46 1 0 3.064099 0.097029 -1.336062 47 1 0 7.280626 -0.446646 1.210516 48 1 0 5.210063 0.820117 -2.342761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447608 0.000000 3 F 8.755264 4.676626 0.000000 4 O 4.599955 4.266383 6.292640 0.000000 5 N 5.073703 3.506377 6.083464 2.957325 0.000000 6 N 2.560116 5.326233 8.705706 3.094924 4.810756 7 N 5.960674 4.643096 6.400544 2.824648 1.353460 8 N 7.159169 4.713561 5.975955 4.773247 2.188183 9 N 9.348066 12.813732 15.748123 9.486537 11.058316 10 C 3.851079 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107464 6.372450 2.392301 3.829913 12 C 3.663045 2.940564 6.368702 2.407079 1.449611 13 C 5.014760 2.369928 4.133583 2.419605 2.855135 14 C 3.920887 4.115634 6.398759 2.823812 5.019490 15 C 1.745062 4.151747 7.838948 3.014577 4.311798 16 C 5.234200 1.352264 3.588337 3.734376 3.369426 17 C 6.251244 3.613616 3.610499 2.745963 3.613206 18 C 2.534357 6.247098 9.962882 4.363016 5.655966 19 C 6.542507 2.333222 2.343790 4.864661 4.395083 20 C 7.399938 4.108187 2.353817 4.133899 4.586472 21 C 5.942784 3.576602 5.813233 4.189465 1.340496 22 C 1.715573 6.006526 10.146879 5.111279 5.867797 23 C 7.497611 3.587480 1.341089 4.989521 4.889868 24 C 3.981633 7.621988 11.115706 5.148885 6.606574 25 C 7.097821 5.188442 6.301249 4.033037 2.089245 26 C 4.705682 8.724113 12.422731 6.530621 7.788839 27 C 4.968925 8.020774 11.039459 4.835794 6.609120 28 C 6.079665 9.992271 13.521483 7.446428 8.794568 29 C 6.287193 9.381899 12.256319 6.007724 7.764824 30 C 6.759471 10.288297 13.446802 7.222756 8.784604 31 C 8.190514 11.681158 14.707384 8.451165 10.022817 32 H 2.775305 2.360466 6.080008 3.304452 4.075757 33 H 3.334608 3.904132 7.419231 2.568589 2.075250 34 H 3.345904 2.317155 6.386583 3.352810 2.059629 35 H 4.387936 4.966729 6.945262 2.534297 5.202381 36 H 4.787616 3.925362 5.467879 3.116190 5.151501 37 H 3.827576 4.629688 7.092737 3.850182 5.928581 38 H 5.212944 4.584245 6.350787 0.972465 2.488917 39 H 6.458360 4.491678 4.493329 2.328565 3.847890 40 H 6.948928 2.570448 2.608363 5.836198 5.085221 41 H 8.352751 5.191101 2.597613 4.752798 5.392157 42 H 5.822801 3.152411 5.825083 4.845596 2.128041 43 H 2.452462 6.815582 11.105595 6.150845 6.683282 44 H 8.043901 6.190508 6.756437 4.633805 3.130097 45 H 4.439357 8.714707 12.667051 7.041143 8.081354 46 H 4.898134 7.387236 10.111248 3.882074 5.891303 47 H 6.780326 10.858671 14.518047 8.493225 9.731058 48 H 7.108236 9.845368 12.366726 6.148180 8.025934 6 7 8 9 10 6 N 0.000000 7 N 5.130204 0.000000 8 N 6.979869 2.254800 0.000000 9 N 7.612526 10.697639 12.767576 0.000000 10 C 3.203328 2.980938 4.424063 10.334124 0.000000 11 C 2.491409 4.471367 5.864628 10.046104 1.558379 12 C 3.550902 2.430184 3.603346 10.352921 1.548996 13 C 4.652132 3.361869 4.203267 11.780117 1.536037 14 C 3.034505 5.407022 6.926094 10.127837 2.553808 15 C 1.297412 4.929550 6.487561 8.869533 2.546973 16 C 5.509442 4.205285 4.389355 12.885678 2.574316 17 C 5.475697 3.644496 4.510106 12.167475 2.548399 18 C 1.379280 6.026975 7.802362 6.864839 4.411135 19 C 6.842318 5.099513 4.859802 14.184077 3.864225 20 C 6.815211 4.634875 4.968076 13.523719 3.842647 21 C 6.048922 2.199934 1.323592 12.300460 3.533911 22 C 2.314152 6.502273 7.984869 7.766183 4.791638 23 C 7.380612 5.253437 5.111345 14.449552 4.328439 24 C 2.458194 6.738531 8.669369 5.389346 5.515871 25 C 6.440600 1.321886 1.355359 11.802426 4.085026 26 C 3.736014 7.974098 9.820876 4.831785 6.818721 27 C 2.841275 6.461588 8.565966 4.832362 5.546696 28 C 4.873811 8.820747 10.747261 3.509321 7.911942 29 C 4.223876 7.475287 9.609389 3.509806 6.840852 30 C 5.069603 8.599284 10.651721 2.595181 7.922398 31 C 6.470750 9.730233 11.798310 1.159990 9.243873 32 H 3.327940 4.961094 5.978710 10.940099 2.140779 33 H 2.963441 2.720343 4.198944 9.367638 2.164664 34 H 3.990544 3.305011 3.917096 10.997088 2.197729 35 H 2.808306 5.334502 7.110447 9.346997 2.829892 36 H 4.068555 5.512306 6.830489 11.091494 2.771282 37 H 3.275037 6.411622 7.883648 10.194411 3.500352 38 H 3.769282 1.992707 4.082582 9.652333 1.934924 39 H 5.246851 3.540249 4.826723 11.463725 2.713361 40 H 7.577847 5.922282 5.387350 15.027105 4.725781 41 H 7.554693 5.218437 5.569650 13.929741 4.711382 42 H 6.374811 3.227741 2.152807 12.896484 3.924946 43 H 3.356706 7.350389 8.732250 7.730815 5.807798 44 H 7.161868 2.101101 2.150378 12.001135 4.923961 45 H 4.091007 8.430745 10.130949 5.633759 7.125983 46 H 2.472325 5.646526 7.817378 5.650042 4.743996 47 H 5.836490 9.801785 11.668848 3.492021 8.899849 48 H 4.856292 7.559777 9.748138 3.492520 7.153825 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900492 3.870882 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838204 4.492069 17 C 3.566958 3.638553 1.394847 3.628176 4.912570 18 C 3.672774 4.411377 5.890098 4.293255 2.217667 19 C 4.447829 4.387818 2.448940 4.861241 5.831794 20 C 4.744535 4.798095 2.438510 4.689344 6.168513 21 C 4.829740 2.528403 3.456373 6.032848 5.413941 22 C 3.915464 4.550943 6.181931 4.770540 2.436321 23 C 5.075481 5.073378 2.792502 5.193761 6.529324 24 C 4.940980 5.523144 7.020984 5.352678 3.585935 25 C 5.612395 3.475132 4.082722 6.531259 6.171737 26 C 6.160039 6.702663 8.326466 6.588468 4.722509 27 C 5.225780 5.709771 7.008745 5.442055 4.126387 28 C 7.353891 7.816251 9.424184 7.674008 5.972476 29 C 6.587161 6.980108 8.277209 6.709929 5.511083 30 C 7.538242 7.937845 9.403598 7.727618 6.302779 31 C 8.918948 9.261459 10.705324 9.041617 7.719889 32 H 1.093373 2.820523 2.635030 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184081 2.624486 34 H 2.746387 1.088997 2.863280 4.224671 3.072190 35 H 2.167524 4.191358 3.541630 1.090540 2.755536 36 H 2.171110 4.245545 2.704470 1.092564 3.447494 37 H 2.163683 4.706011 4.018136 1.092475 2.726296 38 H 3.224457 2.424209 2.713719 3.780618 3.754822 39 H 3.754476 3.880303 2.130390 3.633513 4.938752 40 H 5.160772 5.067976 3.424295 5.641877 6.474511 41 H 5.625569 5.706120 3.422494 5.392032 7.024176 42 H 4.987896 2.864176 3.752743 6.272064 5.568972 43 H 4.950323 5.421567 7.181495 5.813795 3.495962 44 H 6.467541 4.458241 4.880704 7.254565 7.021164 45 H 6.338580 6.920433 8.607294 6.861685 4.845988 46 H 4.582738 5.062564 6.147621 4.727533 3.726324 47 H 8.289240 8.742009 10.415481 8.629899 6.866074 48 H 7.054311 7.379604 8.512987 7.064467 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630502 6.796654 0.000000 19 C 1.383863 2.783039 7.992244 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512026 4.146741 6.838818 4.231514 4.779833 22 C 6.655490 7.280577 1.367523 8.010899 8.550740 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900464 7.769710 1.475712 9.253988 9.142553 25 C 4.684217 4.172525 7.311528 5.295706 4.835366 26 C 9.124043 9.134246 2.510025 10.489322 10.501493 27 C 8.073588 7.529094 2.484007 9.380067 8.907226 28 C 10.313302 10.122981 3.780484 11.671277 11.503096 29 C 9.392357 8.694616 3.763632 10.680617 10.061097 30 C 10.434859 9.928077 4.269693 11.759590 11.305319 31 C 11.782584 11.147449 5.704861 13.092300 12.514229 32 H 2.751666 3.850949 4.310082 3.981710 4.821165 33 H 4.138222 4.472346 3.619478 5.461280 5.724320 34 H 2.923705 4.160188 4.698460 4.202709 5.157790 35 H 4.564603 3.834063 4.109977 5.586493 4.990245 36 H 3.376034 3.006299 5.356499 4.162975 3.855162 37 H 4.557566 4.631626 4.321692 5.525995 5.585396 38 H 3.997471 2.872515 4.912979 5.045494 4.186859 39 H 3.350781 1.082977 6.587294 3.865980 2.145394 40 H 2.151584 3.865424 8.647368 1.082440 3.409944 41 H 3.839248 2.163307 8.901988 3.399854 1.083114 42 H 3.413241 4.633334 7.090287 4.059827 5.146825 43 H 7.572767 8.317648 2.212349 8.917912 9.574971 44 H 5.568691 4.711564 8.037497 6.063700 5.265602 45 H 9.261988 9.535340 2.740331 10.627873 10.875428 46 H 7.296604 6.558269 2.673216 8.560921 7.928046 47 H 11.252682 11.157999 4.654811 12.618310 12.535830 48 H 9.717674 8.765322 4.630806 10.952088 10.099493 21 22 23 24 25 21 C 0.000000 22 C 6.887660 0.000000 23 C 4.793453 8.844208 0.000000 24 C 7.842698 2.537909 9.783348 0.000000 25 C 2.091263 7.715986 5.337624 8.015536 0.000000 26 C 8.968356 3.031605 11.090590 1.400527 9.218750 27 C 7.911543 3.763485 9.721501 1.400276 7.722565 28 C 9.998760 4.411698 12.189116 2.421695 10.037693 29 C 9.059280 4.946481 10.951838 2.422008 8.677753 30 C 10.040669 5.207964 12.127607 2.794166 9.793334 31 C 11.272639 6.619176 13.399298 4.229356 10.873879 32 H 4.832712 4.221127 4.846492 5.693969 5.970459 33 H 3.238992 3.841483 6.110582 4.617097 3.884518 34 H 2.644549 4.518954 5.146546 5.956969 4.136226 35 H 6.343375 4.880551 5.735450 4.918461 6.513518 36 H 6.019924 5.791784 4.337646 6.413278 6.495697 37 H 6.910560 4.657055 5.955718 5.393449 7.551913 38 H 3.704740 5.656202 5.087459 5.588549 3.184608 39 H 4.596136 7.261507 3.369174 7.389675 4.183252 40 H 4.721933 8.516116 2.161383 9.973628 6.026184 41 H 5.584342 9.420551 2.144243 9.811919 5.309292 42 H 1.080325 6.935354 4.875544 8.213293 3.150623 43 H 7.626667 1.079884 9.814451 2.942688 8.520560 44 H 3.135518 8.553116 5.900932 8.605652 1.080409 45 H 9.184070 2.744605 11.344265 2.162193 9.659234 46 H 7.221771 4.025475 8.807197 2.146568 6.913653 47 H 10.898907 5.074870 13.184651 3.404355 11.000237 48 H 9.326651 5.884774 11.093080 3.404982 8.707176 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803862 6.149264 8.073751 7.527731 8.391016 33 H 5.757250 4.827897 6.831836 6.066461 6.965100 34 H 7.023134 6.362191 8.230372 7.672259 8.517006 35 H 6.212290 4.762095 7.163628 5.942657 7.048654 36 H 7.669793 6.422903 8.738824 7.661570 8.736417 37 H 6.492542 5.654580 7.606967 6.901209 7.786381 38 H 6.948023 5.177597 7.789644 6.253904 7.489196 39 H 8.782712 6.971052 9.663696 8.043910 9.336450 40 H 11.150950 10.207273 12.381636 11.535080 12.558644 41 H 11.193661 9.449163 12.122508 10.524416 11.819330 42 H 9.270620 8.448157 10.383219 9.653515 10.557831 43 H 2.929503 4.299340 4.257941 5.300048 5.282926 44 H 9.812614 8.162144 10.524274 8.998223 10.153044 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279470 3.311495 0.000000 34 H 9.881301 2.593541 1.778255 0.000000 35 H 8.298000 3.058455 4.283621 4.731035 0.000000 36 H 10.024109 2.492617 4.743880 4.530635 1.775885 37 H 9.105279 2.474386 4.898079 4.856640 1.774421 38 H 8.656187 4.034876 2.572568 3.479095 3.481421 39 H 10.486854 4.306816 4.508514 4.617310 3.519987 40 H 13.918065 4.511803 6.141406 4.678098 6.462053 41 H 12.964683 5.797139 6.571476 6.157616 5.546156 42 H 11.838045 4.756409 3.632107 2.540627 6.742256 43 H 6.622848 5.156465 4.671859 5.293203 5.938654 44 H 11.138413 6.907503 4.774780 5.187891 7.120397 45 H 4.583638 6.828264 6.011965 7.076044 6.644586 46 H 4.597384 5.589705 4.282893 5.827223 3.960475 47 H 2.675786 8.947619 7.746420 9.088401 8.163721 48 H 2.675810 8.059882 6.517209 8.175326 6.187947 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979983 4.815647 0.000000 39 H 3.152208 4.691207 2.393734 0.000000 40 H 4.970868 6.179642 6.022948 4.948343 0.000000 41 H 4.520048 6.286695 4.733833 2.493972 4.298048 42 H 6.245999 7.042918 4.522099 5.254196 4.318610 43 H 6.830372 5.623675 6.644688 8.319342 9.355850 44 H 7.183411 8.308058 3.708462 4.557875 6.825095 45 H 7.949739 6.655234 7.499996 9.294442 11.201737 46 H 5.631362 5.100077 4.219026 5.944180 9.440431 47 H 9.706776 8.492948 8.835914 10.724540 13.291412 48 H 7.931954 7.348896 6.309286 8.009167 11.863834 41 42 43 44 45 41 H 0.000000 42 H 6.042047 0.000000 43 H 10.463755 7.606394 0.000000 44 H 5.539902 4.166540 9.360675 0.000000 45 H 11.637184 9.364429 2.295306 10.334823 0.000000 46 H 8.426019 7.827636 4.765947 7.323162 4.294904 47 H 13.175534 11.236765 4.714734 11.497069 2.454855 48 H 10.459977 10.014462 6.315980 8.904436 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833759 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9415230721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8994057837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 2791. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3181 643. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3447 3026. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000565 -0.000003469 -0.000002302 2 9 0.000000389 -0.000002248 -0.000000403 3 9 -0.000000338 0.000002029 0.000000479 4 8 -0.000000285 0.000001626 0.000000608 5 7 0.000000259 -0.000000853 0.000003122 6 7 0.000000108 -0.000000399 -0.000001662 7 7 -0.000000098 0.000000526 0.000004168 8 7 0.000000225 -0.000000674 0.000005657 9 7 -0.000000320 0.000001995 -0.000000552 10 6 -0.000000009 0.000000204 0.000000200 11 6 0.000000042 -0.000000386 -0.000001787 12 6 0.000000242 -0.000001285 0.000001505 13 6 -0.000000081 0.000000649 0.000000204 14 6 -0.000000267 0.000001147 -0.000003068 15 6 0.000000076 -0.000001256 -0.000001777 16 6 0.000000094 -0.000000590 0.000000048 17 6 -0.000000430 0.000002365 0.000000536 18 6 0.000000302 -0.000001499 -0.000001727 19 6 -0.000000012 -0.000000138 -0.000000009 20 6 -0.000000494 0.000002852 0.000000690 21 6 0.000000406 -0.000001688 0.000004242 22 6 0.000000515 -0.000003225 -0.000002196 23 6 -0.000000244 0.000001570 0.000000373 24 6 0.000000079 -0.000000826 -0.000001548 25 6 0.000000108 0.000000517 0.000005495 26 6 0.000000212 -0.000001822 -0.000002067 27 6 -0.000000173 0.000000908 -0.000000747 28 6 0.000000157 -0.000001096 -0.000001807 29 6 -0.000000268 0.000001655 -0.000000518 30 6 -0.000000045 0.000000658 -0.000001067 31 6 -0.000000372 0.000001257 -0.000000717 32 1 0.000000195 -0.000001394 -0.000002146 33 1 0.000000294 -0.000001487 0.000001609 34 1 0.000000463 -0.000002553 0.000001078 35 1 -0.000000431 0.000002157 -0.000002706 36 1 -0.000000367 0.000001737 -0.000003030 37 1 -0.000000213 0.000000697 -0.000004410 38 1 -0.000000269 0.000001800 0.000001904 39 1 -0.000000563 0.000003359 0.000000795 40 1 0.000000204 -0.000001152 -0.000000184 41 1 -0.000000708 0.000004200 0.000000946 42 1 0.000000557 -0.000002833 0.000003746 43 1 0.000000697 -0.000004339 -0.000002313 44 1 -0.000000159 0.000001636 0.000006528 45 1 0.000000490 -0.000003092 -0.000002614 46 1 -0.000000297 0.000001666 -0.000000455 47 1 0.000000277 -0.000001845 -0.000002138 48 1 -0.000000510 0.000002937 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006528 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000070 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= -1.96D-11 DEPred=-3.53D-12 R= 5.54D+00 Trust test= 5.54D+00 RLast= 8.40D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00163 0.00314 0.00371 0.00482 0.00632 Eigenvalues --- 0.00833 0.00939 0.01141 0.01437 0.01503 Eigenvalues --- 0.01683 0.01858 0.01939 0.02093 0.02101 Eigenvalues --- 0.02147 0.02158 0.02166 0.02196 0.02205 Eigenvalues --- 0.02211 0.02217 0.02227 0.02243 0.02251 Eigenvalues --- 0.02264 0.02276 0.02288 0.02319 0.02469 Eigenvalues --- 0.02510 0.02636 0.02711 0.03258 0.03895 Eigenvalues --- 0.04938 0.05110 0.05303 0.05549 0.05611 Eigenvalues --- 0.05688 0.06042 0.06446 0.06551 0.06915 Eigenvalues --- 0.07585 0.08306 0.08415 0.09311 0.12386 Eigenvalues --- 0.14702 0.15098 0.15524 0.15922 0.15983 Eigenvalues --- 0.16001 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16027 0.16081 0.16136 0.16389 0.17128 Eigenvalues --- 0.17556 0.19427 0.19997 0.21959 0.22247 Eigenvalues --- 0.22773 0.23052 0.23332 0.23855 0.23996 Eigenvalues --- 0.24231 0.24763 0.24790 0.24999 0.25106 Eigenvalues --- 0.25337 0.25789 0.25912 0.26455 0.27392 Eigenvalues --- 0.28231 0.28986 0.29547 0.30346 0.31840 Eigenvalues --- 0.32533 0.32674 0.33537 0.34397 0.34518 Eigenvalues --- 0.34538 0.34595 0.34674 0.34850 0.35068 Eigenvalues --- 0.35405 0.35490 0.35529 0.35578 0.35661 Eigenvalues --- 0.35743 0.35757 0.36013 0.36055 0.36201 Eigenvalues --- 0.36338 0.40275 0.41310 0.42026 0.42631 Eigenvalues --- 0.43029 0.43537 0.44365 0.45846 0.46134 Eigenvalues --- 0.46510 0.46840 0.47432 0.47703 0.47845 Eigenvalues --- 0.47952 0.49069 0.49825 0.50423 0.51759 Eigenvalues --- 0.52539 0.53652 0.54871 0.56337 0.60977 Eigenvalues --- 0.64482 0.65186 1.28429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.48956326D-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: 0.40687 0.59313 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000864 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 -0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 0.00000 -0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 -0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 -0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 -0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 -0.00000 0.00000 0.00000 2.94491 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 2.84880 0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 0.00000 -0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 -0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 -0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 -0.00000 0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 -0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 -0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 -0.00000 0.00000 0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 -0.00000 -0.00000 0.00000 -0.00000 1.95225 A7 1.79218 0.00000 -0.00000 0.00000 0.00000 1.79218 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 -0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 -0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 -0.00000 -0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 -0.00000 -0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 0.00000 -0.00000 -0.00000 -0.00000 1.96070 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 -0.00000 0.00000 0.00000 1.89807 A20 1.87429 -0.00000 -0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 0.00000 -0.00000 0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 0.00000 1.90042 A25 1.94867 0.00000 -0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 -0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 -0.00000 -0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 0.00000 -0.00000 0.00000 -0.00000 1.92576 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 -0.00000 0.00000 -0.00000 -0.00000 1.91847 A33 1.90018 0.00000 -0.00000 0.00000 0.00000 1.90018 A34 1.89799 0.00000 -0.00000 0.00000 0.00000 1.89799 A35 1.89217 0.00000 -0.00000 0.00000 0.00000 1.89217 A36 1.98579 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.557704D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763097 -1.701501 2.596166 2 9 0 -3.549693 -0.999435 1.766635 3 9 0 -6.991892 -0.956775 -1.398847 4 8 0 -0.814836 0.236367 -1.265752 5 7 0 -2.119027 2.019097 0.700648 6 7 0 1.555729 -1.052758 0.249879 7 7 0 -1.848829 2.725734 -0.421632 8 7 0 -3.658601 3.572131 0.623577 9 7 0 8.633007 0.990581 -1.670395 10 6 0 -1.514118 -0.222419 -0.134661 11 6 0 -0.878739 -1.580938 0.288733 12 6 0 -1.367029 0.817475 1.003923 13 6 0 -2.998757 -0.433016 -0.467688 14 6 0 -0.818925 -2.561883 -0.886692 15 6 0 0.489455 -1.408519 0.897778 16 6 0 -3.943050 -0.805880 0.487407 17 6 0 -3.470913 -0.247660 -1.767038 18 6 0 2.658962 -0.984344 1.074869 19 6 0 -5.286157 -0.988159 0.208273 20 6 0 -4.810082 -0.419940 -2.100251 21 6 0 -3.203599 2.529738 1.300546 22 6 0 2.417503 -1.300505 2.383249 23 6 0 -5.695427 -0.787285 -1.100565 24 6 0 3.954000 -0.574000 0.498482 25 6 0 -2.799160 3.644566 -0.421943 26 6 0 5.152192 -0.726525 1.207387 27 6 0 3.990397 -0.017039 -0.785747 28 6 0 6.357600 -0.323756 0.655626 29 6 0 5.190413 0.387230 -1.349068 30 6 0 6.379635 0.236250 -0.627196 31 6 0 7.625818 0.653145 -1.204257 32 1 0 -1.530270 -1.997732 1.061556 33 1 0 -0.312855 1.081525 1.107300 34 1 0 -1.734968 0.429344 1.952548 35 1 0 -0.160239 -2.178846 -1.666880 36 1 0 -1.815056 -2.714621 -1.308699 37 1 0 -0.436406 -3.527126 -0.546860 38 1 0 -1.012600 1.183198 -1.366185 39 1 0 -2.758078 0.032996 -2.532505 40 1 0 -5.983073 -1.274456 0.985460 41 1 0 -5.163997 -0.273617 -3.113400 42 1 0 -3.612918 2.120606 2.212780 43 1 0 3.102410 -1.307336 3.218118 44 1 0 -2.866825 4.390549 -1.200541 45 1 0 5.152723 -1.174165 2.194931 46 1 0 3.064096 0.097030 -1.336060 47 1 0 7.280622 -0.446638 1.210520 48 1 0 5.210058 0.820128 -2.342755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447604 0.000000 3 F 8.755262 4.676625 0.000000 4 O 4.599958 4.266383 6.292640 0.000000 5 N 5.073705 3.506376 6.083462 2.957324 0.000000 6 N 2.560116 5.326230 8.705707 3.094925 4.810750 7 N 5.960677 4.643095 6.400540 2.824647 1.353460 8 N 7.159171 4.713561 5.975953 4.773247 2.188183 9 N 9.348065 12.813724 15.748123 9.486533 11.058296 10 C 3.851080 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107464 6.372451 2.392301 3.829914 12 C 3.663047 2.940564 6.368701 2.407079 1.449611 13 C 5.014759 2.369929 4.133583 2.419605 2.855135 14 C 3.920887 4.115638 6.398765 2.823810 5.019490 15 C 1.745062 4.151745 7.838948 3.014578 4.311796 16 C 5.234198 1.352264 3.588337 3.734376 3.369425 17 C 6.251244 3.613616 3.610499 2.745963 3.613206 18 C 2.534357 6.247093 9.962882 4.363017 5.655959 19 C 6.542505 2.333222 2.343790 4.864661 4.395081 20 C 7.399937 4.108187 2.353817 4.133899 4.586471 21 C 5.942785 3.576602 5.813232 4.189466 1.340496 22 C 1.715573 6.006521 10.146877 5.111281 5.867794 23 C 7.497610 3.587481 1.341089 4.989521 4.889866 24 C 3.981633 7.621983 11.115706 5.148884 6.606563 25 C 7.097824 5.188441 6.301245 4.033036 2.089245 26 C 4.705682 8.724108 12.422731 6.530620 7.788828 27 C 4.968925 8.020768 11.039459 4.835792 6.609105 28 C 6.079665 9.992264 13.521483 7.446426 8.794554 29 C 6.287193 9.381892 12.256320 6.007721 7.764807 30 C 6.759470 10.288290 13.446802 7.222754 8.784587 31 C 8.190513 11.681150 14.707384 8.451161 10.022798 32 H 2.775305 2.360467 6.080007 3.304452 4.075758 33 H 3.334611 3.904131 7.419230 2.568589 2.075250 34 H 3.345904 2.317154 6.386582 3.352810 2.059629 35 H 4.387935 4.966733 6.945270 2.534296 5.202380 36 H 4.787616 3.925368 5.467886 3.116186 5.151501 37 H 3.827575 4.629691 7.092741 3.850180 5.928581 38 H 5.212948 4.584244 6.350786 0.972465 2.488916 39 H 6.458361 4.491678 4.493329 2.328565 3.847890 40 H 6.948925 2.570448 2.608363 5.836198 5.085220 41 H 8.352751 5.191101 2.597613 4.752798 5.392156 42 H 5.822800 3.152412 5.825083 4.845596 2.128041 43 H 2.452462 6.815577 11.105592 6.150847 6.683279 44 H 8.043904 6.190507 6.756433 4.633804 3.130097 45 H 4.439357 8.714702 12.667051 7.041143 8.081346 46 H 4.898134 7.387230 10.111248 3.882071 5.891289 47 H 6.780326 10.858664 14.518047 8.493224 9.731044 48 H 7.108236 9.845361 12.366727 6.148175 8.025915 6 7 8 9 10 6 N 0.000000 7 N 5.130200 0.000000 8 N 6.979863 2.254800 0.000000 9 N 7.612526 10.697619 12.767550 0.000000 10 C 3.203326 2.980937 4.424064 10.334118 0.000000 11 C 2.491409 4.471366 5.864629 10.046104 1.558379 12 C 3.550896 2.430184 3.603346 10.352905 1.548996 13 C 4.652131 3.361868 4.203268 11.780113 1.536037 14 C 3.034507 5.407020 6.926095 10.127843 2.553808 15 C 1.297412 4.929550 6.487560 8.869533 2.546973 16 C 5.509440 4.205283 4.389354 12.885673 2.574316 17 C 5.475698 3.644495 4.510107 12.167475 2.548399 18 C 1.379280 6.026971 7.802355 6.864838 4.411133 19 C 6.842317 5.099510 4.859800 14.184073 3.864225 20 C 6.815213 4.634873 4.968076 13.523719 3.842647 21 C 6.048915 2.199934 1.323593 12.300436 3.533911 22 C 2.314152 6.502272 7.984865 7.766182 4.791638 23 C 7.380612 5.253434 5.111344 14.449551 4.328439 24 C 2.458194 6.738522 8.669357 5.389345 5.515868 25 C 6.440595 1.321886 1.355359 11.802402 4.085026 26 C 3.736014 7.974089 9.820863 4.831785 6.818718 27 C 2.841275 6.461574 8.565950 4.832362 5.546691 28 C 4.873811 8.820734 10.747244 3.509321 7.911938 29 C 4.223876 7.475270 9.609369 3.509806 6.840847 30 C 5.069603 8.599268 10.651701 2.595181 7.922393 31 C 6.470750 9.730214 11.798287 1.159990 9.243867 32 H 3.327940 4.961094 5.978712 10.940099 2.140779 33 H 2.963434 2.720344 4.198943 9.367619 2.164664 34 H 3.990538 3.305011 3.917096 10.997072 2.197729 35 H 2.808307 5.334500 7.110448 9.347002 2.829892 36 H 4.068556 5.512304 6.830491 11.091499 2.771282 37 H 3.275040 6.411621 7.883649 10.194422 3.500352 38 H 3.769281 1.992706 4.082582 9.652325 1.934924 39 H 5.246852 3.540248 4.826724 11.463726 2.713361 40 H 7.577846 5.922279 5.387349 15.027100 4.725781 41 H 7.554696 5.218435 5.569649 13.929744 4.711382 42 H 6.374805 3.227741 2.152807 12.896460 3.924947 43 H 3.356705 7.350388 8.732246 7.730814 5.807797 44 H 7.161864 2.101101 2.150378 12.001111 4.923960 45 H 4.091007 8.430739 10.130939 5.633759 7.125981 46 H 2.472325 5.646512 7.817363 5.650042 4.743991 47 H 5.836490 9.801772 11.668831 3.492021 8.899845 48 H 4.856293 7.559758 9.748116 3.492520 7.153819 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528222 0.000000 14 C 1.532140 3.910869 3.075598 0.000000 15 C 1.507521 2.900490 3.870882 2.495283 0.000000 16 C 3.167047 3.088358 1.393887 3.838209 4.492068 17 C 3.566958 3.638553 1.394847 3.628178 4.912571 18 C 3.672774 4.411370 5.890096 4.293256 2.217667 19 C 4.447830 4.387817 2.448940 4.861246 5.831793 20 C 4.744536 4.798095 2.438510 4.689347 6.168514 21 C 4.829740 2.528403 3.456374 6.032850 5.413939 22 C 3.915464 4.550940 6.181930 4.770540 2.436321 23 C 5.075482 5.073377 2.792502 5.193766 6.529324 24 C 4.940980 5.523135 7.020982 5.352681 3.585935 25 C 5.612395 3.475132 4.082721 6.531258 6.171736 26 C 6.160039 6.702654 8.326464 6.588471 4.722509 27 C 5.225780 5.709758 7.008743 5.442058 4.126387 28 C 7.353892 7.816240 9.424181 7.674012 5.972476 29 C 6.587161 6.980094 8.277206 6.709933 5.511083 30 C 7.538243 7.937832 9.403595 7.727623 6.302780 31 C 8.918949 9.261445 10.705320 9.041623 7.719889 32 H 1.093373 2.820525 2.635029 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184080 2.624484 34 H 2.746387 1.088996 2.863280 4.224672 3.072188 35 H 2.167524 4.191357 3.541633 1.090540 2.755535 36 H 2.171110 4.245545 2.704472 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726297 38 H 3.224457 2.424209 2.713718 3.780616 3.754823 39 H 3.754475 3.880303 2.130390 3.633513 4.938753 40 H 5.160773 5.067975 3.424295 5.641882 6.474510 41 H 5.625569 5.706120 3.422494 5.392035 7.024177 42 H 4.987897 2.864176 3.752745 6.272067 5.568969 43 H 4.950323 5.421564 7.181493 5.813795 3.495962 44 H 6.467540 4.458241 4.880703 7.254564 7.021164 45 H 6.338580 6.920426 8.607292 6.861687 4.845988 46 H 4.582737 5.062552 6.147618 4.727537 3.726323 47 H 8.289240 8.741998 10.415479 8.629903 6.866074 48 H 7.054311 7.379589 8.512984 7.064471 6.144266 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630500 6.796654 0.000000 19 C 1.383863 2.783039 7.992241 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512026 4.146742 6.838810 4.231514 4.779834 22 C 6.655487 7.280578 1.367523 8.010896 8.550740 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900461 7.769711 1.475712 9.253985 9.142553 25 C 4.684215 4.172524 7.311522 5.295703 4.835364 26 C 9.124039 9.134246 2.510025 10.489319 10.501494 27 C 8.073584 7.529094 2.484007 9.380064 8.907227 28 C 10.313298 10.122981 3.780484 11.671274 11.503097 29 C 9.392353 8.694616 3.763632 10.680614 10.061098 30 C 10.434855 9.928076 4.269693 11.759587 11.305320 31 C 11.782580 11.147448 5.704861 13.092296 12.514229 32 H 2.751666 3.850947 4.310082 3.981710 4.821163 33 H 4.138222 4.472346 3.619470 5.461279 5.724319 34 H 2.923704 4.160188 4.698453 4.202708 5.157790 35 H 4.564608 3.834068 4.109978 5.586499 4.990251 36 H 3.376041 3.006300 5.356501 4.162982 3.855165 37 H 4.557570 4.631627 4.321695 5.525999 5.585398 38 H 3.997470 2.872514 4.912978 5.045493 4.186857 39 H 3.350781 1.082977 6.587295 3.865980 2.145394 40 H 2.151584 3.865424 8.647365 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413242 4.633336 7.090278 4.059827 5.146826 43 H 7.572763 8.317648 2.212349 8.917908 9.574970 44 H 5.568690 4.711562 8.037493 6.063698 5.265599 45 H 9.261985 9.535340 2.740331 10.627870 10.875428 46 H 7.296600 6.558269 2.673216 8.560919 7.928047 47 H 11.252678 11.157999 4.654811 12.618307 12.535830 48 H 9.717669 8.765322 4.630805 10.952085 10.099495 21 22 23 24 25 21 C 0.000000 22 C 6.887655 0.000000 23 C 4.793452 8.844207 0.000000 24 C 7.842685 2.537909 9.783347 0.000000 25 C 2.091263 7.715984 5.337621 8.015526 0.000000 26 C 8.968343 3.031605 11.090590 1.400527 9.218740 27 C 7.911527 3.763485 9.721501 1.400276 7.722551 28 C 9.998743 4.411698 12.189115 2.421695 10.037679 29 C 9.059261 4.946481 10.951838 2.422008 8.677734 30 C 10.040650 5.207964 12.127606 2.794166 9.793316 31 C 11.272617 6.619176 13.399297 4.229356 10.873858 32 H 4.832715 4.221127 4.846491 5.693969 5.970459 33 H 3.238991 3.841480 6.110581 4.617085 3.884518 34 H 2.644549 4.518949 5.146545 5.956959 4.136226 35 H 6.343376 4.880551 5.735456 4.918463 6.513517 36 H 6.019927 5.791784 4.337652 6.413280 6.495696 37 H 6.910562 4.657057 5.955722 5.393454 7.551913 38 H 3.704740 5.656204 5.087458 5.588546 3.184607 39 H 4.596138 7.261509 3.369174 7.389677 4.183252 40 H 4.721932 8.516112 2.161383 9.973625 6.026181 41 H 5.584342 9.420552 2.144243 9.811921 5.309290 42 H 1.080325 6.935347 4.875544 8.213280 3.150623 43 H 7.626662 1.079884 9.814449 2.942688 8.520558 44 H 3.135518 8.553115 5.900928 8.605642 1.080409 45 H 9.184059 2.744605 11.344265 2.162193 9.659226 46 H 7.221756 4.025475 8.807197 2.146568 6.913639 47 H 10.898890 5.074870 13.184650 3.404355 11.000222 48 H 9.326630 5.884773 11.093080 3.404982 8.707155 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803862 6.149263 8.073752 7.527731 8.391017 33 H 5.757239 4.827882 6.831822 6.066444 6.965083 34 H 7.023124 6.362179 8.230359 7.672245 8.516992 35 H 6.212292 4.762099 7.163631 5.942662 7.048659 36 H 7.669796 6.422905 8.738828 7.661573 8.736421 37 H 6.492548 5.654588 7.606974 6.901218 7.786390 38 H 6.948020 5.177592 7.789640 6.253897 7.489190 39 H 8.782713 6.971054 9.663697 8.043912 9.336451 40 H 11.150946 10.207270 12.381632 11.535077 12.558640 41 H 11.193663 9.449166 12.122511 10.524419 11.819333 42 H 9.270606 8.448141 10.383201 9.653496 10.557811 43 H 2.929503 4.299340 4.257940 5.300047 5.282926 44 H 9.812604 8.162130 10.524260 8.998205 10.153027 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279452 3.311498 0.000000 34 H 9.881286 2.593544 1.778255 0.000000 35 H 8.298005 3.058455 4.283618 4.731034 0.000000 36 H 10.024114 2.492618 4.743879 4.530637 1.775885 37 H 9.105289 2.474386 4.898078 4.856641 1.774421 38 H 8.656180 4.034876 2.572568 3.479095 3.481419 39 H 10.486855 4.306814 4.508515 4.617309 3.519989 40 H 13.918061 4.511803 6.141405 4.678097 6.462060 41 H 12.964686 5.797137 6.571476 6.157615 5.546162 42 H 11.838022 4.756412 3.632106 2.540627 6.742258 43 H 6.622847 5.156465 4.671857 5.293198 5.938654 44 H 11.138391 6.907503 4.774781 5.187891 7.120396 45 H 4.583638 6.828265 6.011957 7.076036 6.644587 46 H 4.597384 5.589704 4.282877 5.827211 3.960479 47 H 2.675786 8.947620 7.746407 9.088389 8.163724 48 H 2.675810 8.059882 6.517190 8.175312 6.187952 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979980 4.815646 0.000000 39 H 3.152205 4.691207 2.393734 0.000000 40 H 4.970876 6.179647 6.022947 4.948343 0.000000 41 H 4.520050 6.286697 4.733832 2.493972 4.298048 42 H 6.246003 7.042920 4.522099 5.254198 4.318610 43 H 6.830373 5.623677 6.644690 8.319344 9.355845 44 H 7.183409 8.308057 3.708461 4.557874 6.825092 45 H 7.949741 6.655239 7.499995 9.294443 11.201733 46 H 5.631364 5.100084 4.219019 5.944182 9.440429 47 H 9.706779 8.492956 8.835910 10.724541 13.291408 48 H 7.931958 7.348905 6.309278 8.009169 11.863830 41 42 43 44 45 41 H 0.000000 42 H 6.042048 0.000000 43 H 10.463755 7.606387 0.000000 44 H 5.539899 4.166540 9.360673 0.000000 45 H 11.637186 9.364417 2.295306 10.334816 0.000000 46 H 8.426021 7.827621 4.765947 7.323148 4.294904 47 H 13.175536 11.236747 4.714733 11.497055 2.454855 48 H 10.459981 10.014442 6.315979 8.904414 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833759 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9419181361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8998008429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 541. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2335 2227. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000560 -0.000003417 -0.000002271 2 9 0.000000387 -0.000002266 -0.000000364 3 9 -0.000000353 0.000001969 0.000000436 4 8 -0.000000307 0.000001671 0.000000611 5 7 0.000000140 -0.000000890 0.000003396 6 7 -0.000000116 -0.000000413 -0.000001604 7 7 0.000000060 0.000000605 0.000004096 8 7 0.000000273 -0.000000884 0.000005636 9 7 -0.000000421 0.000001835 -0.000000534 10 6 -0.000000024 0.000000176 0.000000148 11 6 0.000000039 -0.000000407 -0.000001740 12 6 0.000000288 -0.000001359 0.000001490 13 6 -0.000000138 0.000000655 0.000000279 14 6 -0.000000272 0.000001168 -0.000003050 15 6 0.000000298 -0.000001201 -0.000001927 16 6 0.000000144 -0.000000532 -0.000000144 17 6 -0.000000389 0.000002413 0.000000618 18 6 0.000000161 -0.000001537 -0.000001813 19 6 0.000000019 -0.000000187 0.000000016 20 6 -0.000000457 0.000002866 0.000000642 21 6 0.000000332 -0.000001647 0.000004135 22 6 0.000000502 -0.000003244 -0.000002051 23 6 -0.000000268 0.000001548 0.000000443 24 6 0.000000161 -0.000000777 -0.000001526 25 6 -0.000000024 0.000000719 0.000005535 26 6 0.000000309 -0.000001741 -0.000001993 27 6 -0.000000178 0.000000920 -0.000000852 28 6 0.000000127 -0.000001103 -0.000001732 29 6 -0.000000321 0.000001602 -0.000000585 30 6 -0.000000220 0.000000558 -0.000000981 31 6 -0.000000040 0.000001458 -0.000000853 32 1 0.000000202 -0.000001389 -0.000002154 33 1 0.000000289 -0.000001466 0.000001607 34 1 0.000000463 -0.000002539 0.000001072 35 1 -0.000000445 0.000002155 -0.000002697 36 1 -0.000000366 0.000001730 -0.000003036 37 1 -0.000000212 0.000000693 -0.000004418 38 1 -0.000000246 0.000001782 0.000001894 39 1 -0.000000567 0.000003387 0.000000801 40 1 0.000000205 -0.000001179 -0.000000190 41 1 -0.000000715 0.000004198 0.000000928 42 1 0.000000587 -0.000002840 0.000003677 43 1 0.000000719 -0.000004352 -0.000002298 44 1 -0.000000138 0.000001621 0.000006542 45 1 0.000000476 -0.000003062 -0.000002604 46 1 -0.000000306 0.000001649 -0.000000450 47 1 0.000000281 -0.000001840 -0.000002140 48 1 -0.000000499 0.000002895 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006542 RMS 0.000001801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000056 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= -2.55D-11 DEPred=-7.56D-12 R= 3.37D+00 Trust test= 3.37D+00 RLast= 1.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00186 0.00320 0.00324 0.00521 0.00610 Eigenvalues --- 0.00839 0.00924 0.01231 0.01436 0.01492 Eigenvalues --- 0.01690 0.01842 0.01951 0.02097 0.02103 Eigenvalues --- 0.02150 0.02161 0.02177 0.02195 0.02204 Eigenvalues --- 0.02211 0.02217 0.02224 0.02236 0.02251 Eigenvalues --- 0.02261 0.02276 0.02289 0.02316 0.02470 Eigenvalues --- 0.02512 0.02652 0.02719 0.03232 0.03897 Eigenvalues --- 0.04933 0.05157 0.05300 0.05565 0.05611 Eigenvalues --- 0.05691 0.06000 0.06448 0.06549 0.07046 Eigenvalues --- 0.07564 0.08257 0.08410 0.09310 0.12412 Eigenvalues --- 0.14478 0.15217 0.15558 0.15929 0.15997 Eigenvalues --- 0.16001 0.16001 0.16004 0.16006 0.16013 Eigenvalues --- 0.16028 0.16081 0.16148 0.16403 0.17117 Eigenvalues --- 0.17492 0.19415 0.20309 0.21946 0.22188 Eigenvalues --- 0.22717 0.22890 0.23275 0.23863 0.24082 Eigenvalues --- 0.24158 0.24714 0.24809 0.25008 0.25211 Eigenvalues --- 0.25321 0.25816 0.25895 0.26496 0.27344 Eigenvalues --- 0.28266 0.28987 0.29579 0.30369 0.31822 Eigenvalues --- 0.32356 0.32830 0.33551 0.34510 0.34522 Eigenvalues --- 0.34566 0.34639 0.34735 0.34882 0.35042 Eigenvalues --- 0.35429 0.35489 0.35535 0.35568 0.35646 Eigenvalues --- 0.35721 0.35760 0.36009 0.36059 0.36202 Eigenvalues --- 0.36398 0.40413 0.41383 0.42022 0.42646 Eigenvalues --- 0.42960 0.43548 0.44135 0.45703 0.46289 Eigenvalues --- 0.46529 0.46846 0.47507 0.47698 0.47859 Eigenvalues --- 0.47968 0.48952 0.49796 0.50143 0.51945 Eigenvalues --- 0.52538 0.53623 0.54911 0.56369 0.61146 Eigenvalues --- 0.64814 0.65458 1.28769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-7.73864016D-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: 0.88261 0.11739 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002556 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 -0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 0.00000 0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 -0.00000 -0.00000 -0.00000 2.94491 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 2.89532 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 R30 2.62807 0.00000 -0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 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-3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 -0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 0.00000 -0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.652069D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763104 -1.701469 2.596179 2 9 0 -3.549702 -0.999450 1.766628 3 9 0 -6.991877 -0.956806 -1.398879 4 8 0 -0.814832 0.236387 -1.265733 5 7 0 -2.119048 2.019105 0.700662 6 7 0 1.555732 -1.052742 0.249887 7 7 0 -1.848839 2.725751 -0.421609 8 7 0 -3.658644 3.572116 0.623568 9 7 0 8.633021 0.990522 -1.670426 10 6 0 -1.514120 -0.222405 -0.134649 11 6 0 -0.878735 -1.580921 0.288747 12 6 0 -1.367045 0.817486 1.003940 13 6 0 -2.998755 -0.433012 -0.467687 14 6 0 -0.818919 -2.561868 -0.886676 15 6 0 0.489459 -1.408496 0.897789 16 6 0 -3.943051 -0.805891 0.487398 17 6 0 -3.470903 -0.247651 -1.767040 18 6 0 2.658968 -0.984327 1.074873 19 6 0 -5.286154 -0.988182 0.208254 20 6 0 -4.810068 -0.419942 -2.100263 21 6 0 -3.203640 2.529726 1.300540 22 6 0 2.417511 -1.300479 2.383256 23 6 0 -5.695417 -0.787304 -1.100586 24 6 0 3.954007 -0.573995 0.498480 25 6 0 -2.799183 3.644571 -0.421934 26 6 0 5.152203 -0.726543 1.207375 27 6 0 3.990402 -0.017025 -0.785745 28 6 0 6.357612 -0.323790 0.655607 29 6 0 5.190419 0.387229 -1.349073 30 6 0 6.379645 0.236225 -0.627212 31 6 0 7.625830 0.653102 -1.204281 32 1 0 -1.530264 -1.997716 1.061571 33 1 0 -0.312874 1.081542 1.107325 34 1 0 -1.734989 0.429350 1.952561 35 1 0 -0.160235 -2.178831 -1.666866 36 1 0 -1.815049 -2.714612 -1.308682 37 1 0 -0.436395 -3.527109 -0.546843 38 1 0 -1.012598 1.183219 -1.366164 39 1 0 -2.758066 0.033017 -2.532499 40 1 0 -5.983073 -1.274491 0.985433 41 1 0 -5.163977 -0.273616 -3.113414 42 1 0 -3.612971 2.120583 2.212764 43 1 0 3.102419 -1.307308 3.218123 44 1 0 -2.866842 4.390557 -1.200529 45 1 0 5.152735 -1.174192 2.194915 46 1 0 3.064098 0.097061 -1.336050 47 1 0 7.280637 -0.446691 1.210491 48 1 0 5.210063 0.820133 -2.342757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755270 4.676625 0.000000 4 O 4.599949 4.266383 6.292641 0.000000 5 N 5.073702 3.506384 6.083468 2.957325 0.000000 6 N 2.560116 5.326237 8.705703 3.094920 4.810764 7 N 5.960668 4.643107 6.400557 2.824651 1.353460 8 N 7.159173 4.713563 5.975941 4.773240 2.188183 9 N 9.348065 12.813745 15.748119 9.486539 11.058346 10 C 3.851078 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107459 6.372449 2.392301 3.829913 12 C 3.663044 2.940568 6.368703 2.407079 1.449611 13 C 5.014763 2.369928 4.133583 2.419606 2.855136 14 C 3.920888 4.115622 6.398749 2.823815 5.019491 15 C 1.745062 4.151749 7.838948 3.014572 4.311800 16 C 5.234206 1.352264 3.588337 3.734376 3.369432 17 C 6.251246 3.613616 3.610499 2.745963 3.613204 18 C 2.534357 6.247106 9.962882 4.363011 5.655977 19 C 6.542514 2.333222 2.343790 4.864661 4.395088 20 C 7.399942 4.108187 2.353817 4.133899 4.586472 21 C 5.942790 3.576602 5.813218 4.189459 1.340496 22 C 1.715573 6.006536 10.146883 5.111273 5.867804 23 C 7.497617 3.587481 1.341089 4.989521 4.889871 24 C 3.981632 7.621998 11.115705 5.148882 6.606590 25 C 7.097819 5.188450 6.301252 4.033033 2.089245 26 C 4.705682 8.724126 12.422731 6.530620 7.788865 27 C 4.968924 8.020781 11.039455 4.835791 6.609130 28 C 6.079666 9.992284 13.521482 7.446428 8.794598 29 C 6.287193 9.381907 12.256315 6.007723 7.764840 30 C 6.759470 10.288308 13.446799 7.222756 8.784628 31 C 8.190513 11.681170 14.707381 8.451166 10.022845 32 H 2.775306 2.360459 6.080010 3.304452 4.075754 33 H 3.334601 3.904134 7.419232 2.568589 2.075250 34 H 3.345908 2.317159 6.386584 3.352811 2.059629 35 H 4.387936 4.966719 6.945250 2.534301 5.202383 36 H 4.787617 3.925345 5.467867 3.116196 5.151500 37 H 3.827577 4.629675 7.092727 3.850184 5.928581 38 H 5.212936 4.584248 6.350792 0.972465 2.488916 39 H 6.458361 4.491678 4.493329 2.328565 3.847885 40 H 6.948936 2.570449 2.608363 5.836199 5.085229 41 H 8.352755 5.191101 2.597614 4.752798 5.392155 42 H 5.822811 3.152404 5.825058 4.845588 2.128041 43 H 2.452463 6.815595 11.105602 6.150839 6.683289 44 H 8.043897 6.190516 6.756445 4.633802 3.130097 45 H 4.439357 8.714721 12.667052 7.041141 8.081384 46 H 4.898133 7.387239 10.111242 3.882068 5.891303 47 H 6.780327 10.858686 14.518047 8.493227 9.731092 48 H 7.108235 9.845375 12.366720 6.148178 8.025945 6 7 8 9 10 6 N 0.000000 7 N 5.130207 0.000000 8 N 6.979877 2.254800 0.000000 9 N 7.612525 10.697661 12.767618 0.000000 10 C 3.203330 2.980941 4.424056 10.334131 0.000000 11 C 2.491409 4.471369 5.864622 10.046103 1.558379 12 C 3.550912 2.430183 3.603345 10.352946 1.548996 13 C 4.652132 3.361877 4.203255 11.780120 1.536037 14 C 3.034502 5.407027 6.926084 10.127828 2.553808 15 C 1.297412 4.929549 6.487562 8.869533 2.546973 16 C 5.509443 4.205296 4.389348 12.885685 2.574316 17 C 5.475694 3.644502 4.510086 12.167472 2.548399 18 C 1.379280 6.026978 7.802377 6.864838 4.411137 19 C 6.842318 5.099526 4.859794 14.184080 3.864225 20 C 6.815208 4.634884 4.968055 13.523713 3.842647 21 C 6.048932 2.199934 1.323592 12.300501 3.533903 22 C 2.314152 6.502272 7.984882 7.766183 4.791639 23 C 7.380610 5.253449 5.111330 14.449550 4.328439 24 C 2.458194 6.738539 8.669391 5.389345 5.515875 25 C 6.440603 1.321886 1.355359 11.802456 4.085024 26 C 3.736012 7.974115 9.820913 4.831785 6.818727 27 C 2.841277 6.461590 8.565979 4.832362 5.546698 28 C 4.873810 8.820767 10.747302 3.509321 7.911949 29 C 4.223877 7.475294 9.609409 3.509806 6.840857 30 C 5.069603 8.599300 10.651755 2.595181 7.922404 31 C 6.470749 9.730252 11.798349 1.159990 9.243880 32 H 3.327940 4.961095 5.978703 10.940098 2.140778 33 H 2.963454 2.720340 4.198947 9.367669 2.164664 34 H 3.990557 3.305012 3.917097 10.997117 2.197729 35 H 2.808302 5.334508 7.110439 9.346987 2.829892 36 H 4.068552 5.512313 6.830475 11.091485 2.771282 37 H 3.275033 6.411626 7.883638 10.194397 3.500352 38 H 3.769278 1.992709 4.082576 9.652340 1.934924 39 H 5.246847 3.540251 4.826700 11.463719 2.713361 40 H 7.577848 5.922296 5.387348 15.027111 4.725781 41 H 7.554689 5.218445 5.569625 13.929731 4.711382 42 H 6.374824 3.227741 2.152807 12.896532 3.924936 43 H 3.356706 7.350386 8.732267 7.730814 5.807799 44 H 7.161869 2.101101 2.150378 12.001162 4.923959 45 H 4.091004 8.430764 10.130991 5.633759 7.125989 46 H 2.472328 5.646518 7.817377 5.650042 4.743996 47 H 5.836488 9.801809 11.668897 3.492021 8.899857 48 H 4.856294 7.559781 9.748152 3.492521 7.153828 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910870 3.075591 0.000000 15 C 1.507521 2.900496 3.870883 2.495283 0.000000 16 C 3.167043 3.088361 1.393887 3.838194 4.492071 17 C 3.566960 3.638552 1.394847 3.628176 4.912570 18 C 3.672774 4.411388 5.890099 4.293251 2.217667 19 C 4.447826 4.387820 2.448940 4.861229 5.831795 20 C 4.744536 4.798095 2.438510 4.689341 6.168513 21 C 4.829734 2.528402 3.456360 6.032838 5.413944 22 C 3.915463 4.550951 6.181934 4.770538 2.436321 23 C 5.075480 5.073379 2.792502 5.193753 6.529324 24 C 4.940980 5.523161 7.020986 5.352673 3.585935 25 C 5.612393 3.475132 4.082720 6.531256 6.171736 26 C 6.160037 6.702686 8.326470 6.588456 4.722508 27 C 5.225782 5.709783 7.008745 5.442056 4.126388 28 C 7.353889 7.816276 9.424188 7.673996 5.972475 29 C 6.587162 6.980124 8.277210 6.709927 5.511084 30 C 7.538242 7.937867 9.403601 7.727611 6.302779 31 C 8.918948 9.261483 10.705327 9.041609 7.719888 32 H 1.093373 2.820519 2.635032 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184084 2.624488 34 H 2.746387 1.088997 2.863280 4.224670 3.072197 35 H 2.167524 4.191361 3.541624 1.090540 2.755535 36 H 2.171110 4.245544 2.704464 1.092564 3.447494 37 H 2.163682 4.706011 4.018132 1.092475 2.726295 38 H 3.224457 2.424208 2.713721 3.780621 3.754816 39 H 3.754479 3.880301 2.130390 3.633518 4.938751 40 H 5.160768 5.067980 3.424295 5.641863 6.474512 41 H 5.625570 5.706119 3.422494 5.392030 7.024176 42 H 4.987888 2.864176 3.752724 6.272050 5.568977 43 H 4.950324 5.421575 7.181498 5.813793 3.495962 44 H 6.467539 4.458241 4.880704 7.254564 7.021162 45 H 6.338575 6.920458 8.607298 6.861668 4.845985 46 H 4.582742 5.062568 6.147619 4.727543 3.726326 47 H 8.289237 8.742037 10.415487 8.629883 6.866072 48 H 7.054314 7.379617 8.512987 7.064469 6.144268 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630507 6.796652 0.000000 19 C 1.383863 2.783039 7.992247 0.000000 20 C 2.756205 1.390714 8.135510 2.424625 0.000000 21 C 3.512018 4.146721 6.838836 4.231504 4.779814 22 C 6.655497 7.280578 1.367523 8.010906 8.550742 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900469 7.769708 1.475712 9.253991 9.142550 25 C 4.684221 4.172518 7.311534 5.295711 4.835361 26 C 9.124050 9.134245 2.510025 10.489327 10.501491 27 C 8.073591 7.529090 2.484006 9.380067 8.907220 28 C 10.313310 10.122979 3.780484 11.671282 11.503093 29 C 9.392360 8.694611 3.763632 10.680618 10.061091 30 C 10.434865 9.928073 4.269693 11.759594 11.305314 31 C 11.782591 11.147445 5.704861 13.092303 12.514223 32 H 2.751665 3.850954 4.310081 3.981710 4.821170 33 H 4.138224 4.472345 3.619491 5.461282 5.724319 34 H 2.923707 4.160187 4.698476 4.202711 5.157790 35 H 4.564593 3.834059 4.109973 5.586480 4.990237 36 H 3.376020 3.006300 5.356496 4.162958 3.855159 37 H 4.557556 4.631627 4.321686 5.525983 5.585394 38 H 3.997475 2.872517 4.912974 5.045499 4.186862 39 H 3.350781 1.082977 6.587290 3.865980 2.145394 40 H 2.151584 3.865424 8.647373 1.082440 3.409944 41 H 3.839248 2.163307 8.901985 3.399854 1.083114 42 H 3.413224 4.633310 7.090310 4.059806 5.146797 43 H 7.572775 8.317649 2.212349 8.917921 9.574973 44 H 5.568698 4.711560 8.037500 6.063709 5.265601 45 H 9.261996 9.535339 2.740331 10.627879 10.875426 46 H 7.296603 6.558263 2.673216 8.560919 7.928040 47 H 11.252691 11.157998 4.654811 12.618317 12.535827 48 H 9.717676 8.765317 4.630805 10.952088 10.099486 21 22 23 24 25 21 C 0.000000 22 C 6.887676 0.000000 23 C 4.793437 8.844213 0.000000 24 C 7.842723 2.537908 9.783347 0.000000 25 C 2.091263 7.715990 5.337626 8.015549 0.000000 26 C 8.968393 3.031607 11.090591 1.400527 9.218775 27 C 7.911559 3.763483 9.721498 1.400276 7.722571 28 C 9.998802 4.411699 12.189116 2.421695 10.037722 29 C 9.059303 4.946480 10.951835 2.422008 8.677764 30 C 10.040704 5.207964 12.127605 2.794165 9.793357 31 C 11.272678 6.619176 13.399296 4.229356 10.873907 32 H 4.832704 4.221128 4.846495 5.693969 5.970456 33 H 3.238996 3.841488 6.110583 4.617117 3.884517 34 H 2.644550 4.518967 5.146547 5.956990 4.136227 35 H 6.343368 4.880549 5.735438 4.918456 6.513517 36 H 6.019909 5.791782 4.337634 6.413274 6.495694 37 H 6.910551 4.657052 5.955710 5.393441 7.551911 38 H 3.704735 5.656195 5.087464 5.588547 3.184605 39 H 4.596116 7.261505 3.369173 7.389670 4.183240 40 H 4.721928 8.516125 2.161383 9.973633 6.026193 41 H 5.584321 9.420551 2.144243 9.811913 5.309285 42 H 1.080325 6.935377 4.875518 8.213323 3.150623 43 H 7.626686 1.079884 9.814457 2.942687 8.520565 44 H 3.135518 8.553116 5.900937 8.605660 1.080409 45 H 9.184112 2.744608 11.344267 2.162193 9.659263 46 H 7.221773 4.025473 8.807193 2.146568 6.913646 47 H 10.898956 5.074872 13.184652 3.404355 11.000272 48 H 9.326667 5.884772 11.093076 3.404982 8.707182 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803859 6.149265 8.073749 7.527732 8.391016 33 H 5.757278 4.827913 6.831866 6.066481 6.965127 34 H 7.023162 6.362206 8.230401 7.672277 8.517031 35 H 6.212278 4.762097 7.163616 5.942656 7.048646 36 H 7.669782 6.422904 8.738813 7.661569 8.736410 37 H 6.492524 5.654581 7.606948 6.901206 7.786369 38 H 6.948025 5.177593 7.789648 6.253903 7.489199 39 H 8.782707 6.971045 9.663691 8.043903 9.336444 40 H 11.150958 10.207276 12.381644 11.535083 12.558649 41 H 11.193655 9.449155 12.122502 10.524406 11.819321 42 H 9.270664 8.448178 10.383267 9.653542 10.557872 43 H 2.929506 4.299337 4.257943 5.300046 5.282926 44 H 9.812634 8.162145 10.524298 8.998231 10.153063 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797703 0.000000 33 H 8.279499 3.311490 0.000000 34 H 9.881328 2.593536 1.778255 0.000000 35 H 8.297990 3.058455 4.283627 4.731036 0.000000 36 H 10.024101 2.492617 4.743881 4.530631 1.775885 37 H 9.105265 2.474386 4.898081 4.856638 1.774421 38 H 8.656192 4.034876 2.572566 3.479095 3.481425 39 H 10.486847 4.306822 4.508513 4.617308 3.519988 40 H 13.918071 4.511802 6.141409 4.678101 6.462039 41 H 12.964674 5.797145 6.571475 6.157615 5.546149 42 H 11.838089 4.756397 3.632113 2.540628 6.742246 43 H 6.622848 5.156466 4.671863 5.293217 5.938652 44 H 11.138436 6.907501 4.774779 5.187892 7.120396 45 H 4.583638 6.828260 6.011994 7.076074 6.644570 46 H 4.597384 5.589709 4.282899 5.827231 3.960486 47 H 2.675785 8.947616 7.746454 9.088434 8.163704 48 H 2.675810 8.059884 6.517226 8.175342 6.187949 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979990 4.815650 0.000000 39 H 3.152217 4.691214 2.393734 0.000000 40 H 4.970848 6.179627 6.022953 4.948342 0.000000 41 H 4.520048 6.286695 4.733836 2.493972 4.298048 42 H 6.245977 7.042904 4.522093 5.254172 4.318594 43 H 6.830371 5.623672 6.644680 8.319340 9.355862 44 H 7.183411 8.308057 3.708460 4.557865 6.825107 45 H 7.949723 6.655210 7.499999 9.294438 11.201746 46 H 5.631370 5.100088 4.219016 5.944173 9.440431 47 H 9.706761 8.492925 8.835921 10.724535 13.291422 48 H 7.931957 7.348898 6.309284 8.009159 11.863835 41 42 43 44 45 41 H 0.000000 42 H 6.042018 0.000000 43 H 10.463756 7.606422 0.000000 44 H 5.539898 4.166540 9.360675 0.000000 45 H 11.637179 9.364479 2.295314 10.334848 0.000000 46 H 8.426010 7.827642 4.765943 7.323150 4.294904 47 H 13.175528 11.236821 4.714738 11.497100 2.454856 48 H 10.459967 10.014483 6.315976 8.904437 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627194 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9412231375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8991058258 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 4.00D-15 for 363. 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 4.00D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3086 1660. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 3 cycles NFock= 3 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 0.000000514 -0.000003498 -0.000002331 2 9 0.000000385 -0.000002249 -0.000000317 3 9 -0.000000376 0.000002031 0.000000452 4 8 -0.000000344 0.000001711 0.000000659 5 7 -0.000000073 -0.000000933 0.000003113 6 7 -0.000000156 -0.000000581 -0.000001475 7 7 -0.000000044 0.000000473 0.000003815 8 7 0.000000456 -0.000000810 0.000005721 9 7 -0.000000396 0.000001979 -0.000000514 10 6 -0.000000004 0.000000110 0.000000220 11 6 -0.000000002 -0.000000277 -0.000001764 12 6 0.000000386 -0.000001431 0.000001395 13 6 -0.000000119 0.000000724 0.000000225 14 6 -0.000000252 0.000001155 -0.000003090 15 6 0.000000409 -0.000001157 -0.000001978 16 6 0.000000243 -0.000000532 0.000000005 17 6 -0.000000419 0.000002386 0.000000542 18 6 0.000000128 -0.000001439 -0.000001787 19 6 -0.000000161 -0.000000128 -0.000000102 20 6 -0.000000457 0.000002836 0.000000666 21 6 0.000000411 -0.000001453 0.000004354 22 6 0.000000571 -0.000003303 -0.000002064 23 6 -0.000000185 0.000001562 0.000000457 24 6 0.000000191 -0.000000867 -0.000001546 25 6 0.000000033 0.000000533 0.000005658 26 6 0.000000376 -0.000001739 -0.000002057 27 6 -0.000000165 0.000000940 -0.000000932 28 6 0.000000031 -0.000000951 -0.000001978 29 6 -0.000000028 0.000001506 -0.000000394 30 6 -0.000000041 0.000000692 -0.000001073 31 6 -0.000000430 0.000001213 -0.000000697 32 1 0.000000184 -0.000001444 -0.000002117 33 1 0.000000310 -0.000001440 0.000001640 34 1 0.000000412 -0.000002542 0.000001082 35 1 -0.000000440 0.000002155 -0.000002679 36 1 -0.000000372 0.000001715 -0.000003038 37 1 -0.000000194 0.000000696 -0.000004442 38 1 -0.000000267 0.000001810 0.000001899 39 1 -0.000000576 0.000003336 0.000000781 40 1 0.000000225 -0.000001137 -0.000000169 41 1 -0.000000706 0.000004198 0.000000957 42 1 0.000000546 -0.000002812 0.000003734 43 1 0.000000734 -0.000004300 -0.000002306 44 1 -0.000000164 0.000001602 0.000006539 45 1 0.000000443 -0.000003051 -0.000002519 46 1 -0.000000329 0.000001595 -0.000000469 47 1 0.000000244 -0.000001779 -0.000002097 48 1 -0.000000529 0.000002895 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006539 RMS 0.000001801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000109 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= 3.55D-11 DEPred=-1.65D-11 R=-2.15D+00 Trust test=-2.15D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00173 0.00310 0.00386 0.00508 0.00640 Eigenvalues --- 0.00846 0.00922 0.01159 0.01441 0.01502 Eigenvalues --- 0.01699 0.01862 0.01960 0.02094 0.02102 Eigenvalues --- 0.02148 0.02158 0.02168 0.02196 0.02204 Eigenvalues --- 0.02214 0.02217 0.02230 0.02243 0.02251 Eigenvalues --- 0.02264 0.02276 0.02289 0.02321 0.02471 Eigenvalues --- 0.02511 0.02685 0.02869 0.03177 0.03900 Eigenvalues --- 0.04953 0.05138 0.05283 0.05555 0.05612 Eigenvalues --- 0.05689 0.06002 0.06438 0.06527 0.06946 Eigenvalues --- 0.07615 0.08329 0.08444 0.09308 0.12377 Eigenvalues --- 0.14694 0.15253 0.15604 0.15937 0.15987 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16011 Eigenvalues --- 0.16029 0.16082 0.16139 0.16402 0.17101 Eigenvalues --- 0.17687 0.19384 0.19845 0.21981 0.22212 Eigenvalues --- 0.22810 0.22983 0.23331 0.23916 0.24062 Eigenvalues --- 0.24203 0.24753 0.24835 0.24982 0.25164 Eigenvalues --- 0.25375 0.25817 0.25865 0.26583 0.27303 Eigenvalues --- 0.28275 0.28933 0.29546 0.30513 0.31858 Eigenvalues --- 0.32530 0.32664 0.33428 0.34503 0.34522 Eigenvalues --- 0.34537 0.34598 0.34692 0.34864 0.35060 Eigenvalues --- 0.35421 0.35489 0.35533 0.35580 0.35657 Eigenvalues --- 0.35736 0.35784 0.36022 0.36069 0.36222 Eigenvalues --- 0.36313 0.40229 0.41320 0.42045 0.42661 Eigenvalues --- 0.43012 0.43546 0.44356 0.45825 0.46313 Eigenvalues --- 0.46508 0.46824 0.47523 0.47713 0.47861 Eigenvalues --- 0.47989 0.49039 0.49840 0.50208 0.52018 Eigenvalues --- 0.52542 0.53647 0.54873 0.56357 0.61078 Eigenvalues --- 0.64859 0.65106 1.28745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.54131303D-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= 1.73147213D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004684 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 3.29769 0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 -0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90018 0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 -0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 -0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18401 0.00000 0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A44 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A45 2.00376 0.00000 0.00000 -0.00000 -0.00000 2.00376 A46 2.07385 0.00000 0.00000 0.00000 0.00000 2.07385 A47 2.20548 -0.00000 0.00000 0.00000 0.00000 2.20548 A48 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 A49 2.11168 -0.00000 0.00000 0.00000 0.00000 2.11168 A50 2.12498 0.00000 0.00000 -0.00000 -0.00000 2.12498 A51 2.06630 0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A53 2.09686 -0.00000 0.00000 0.00000 0.00000 2.09686 A54 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21416 0.00000 0.00000 0.00000 0.00000 2.21416 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11087 0.00000 0.00000 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1.20388 D48 -3.07140 0.00000 0.00000 0.00002 0.00002 -3.07138 D49 0.06378 0.00000 0.00000 0.00002 0.00002 0.06379 D50 1.14893 0.00000 0.00000 0.00002 0.00002 1.14895 D51 -1.99908 -0.00000 0.00000 0.00002 0.00002 -1.99906 D52 -0.96976 0.00000 0.00000 0.00002 0.00002 -0.96975 D53 2.16541 0.00000 0.00000 0.00002 0.00002 2.16543 D54 1.11856 -0.00000 0.00000 0.00001 0.00001 1.11856 D55 -0.98381 -0.00000 0.00000 0.00001 0.00001 -0.98380 D56 -3.07152 -0.00000 0.00000 0.00001 0.00001 -3.07151 D57 -1.07249 0.00000 0.00000 0.00001 0.00001 -1.07248 D58 3.10833 0.00000 0.00000 0.00001 0.00001 3.10833 D59 1.02062 0.00000 0.00000 0.00001 0.00001 1.02063 D60 -3.12413 0.00000 0.00000 0.00001 0.00001 -3.12412 D61 1.05669 0.00000 0.00000 0.00001 0.00001 1.05670 D62 -1.03101 0.00000 0.00000 0.00001 0.00001 -1.03101 D63 1.93001 -0.00000 0.00000 -0.00001 -0.00001 1.93001 D64 -1.22220 0.00000 0.00000 0.00000 0.00000 -1.22220 D65 -2.17098 -0.00000 0.00000 -0.00000 -0.00000 -2.17099 D66 0.95998 0.00000 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-0.00675 D85 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00303 D86 -3.12333 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 -0.00006 -0.00006 -2.92640 D90 0.21688 -0.00000 0.00000 -0.00006 -0.00006 0.21682 D91 0.22993 -0.00000 0.00000 -0.00006 -0.00006 0.22987 D92 -2.91004 -0.00000 0.00000 -0.00005 -0.00005 -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 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13064 0.00000 0.00000 0.00000 0.00000 -3.13064 D102 0.02405 0.00000 0.00000 -0.00000 -0.00000 0.02404 D103 0.00933 0.00000 0.00000 0.00000 0.00000 0.00933 D104 -3.11917 -0.00000 0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D106 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D107 -0.00719 -0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 0.00000 0.00000 0.00000 0.00000 3.13695 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 3.12347 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01142 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 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-6.026413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763091 -1.701504 2.596158 2 9 0 -3.549695 -0.999415 1.766634 3 9 0 -6.991893 -0.956764 -1.398849 4 8 0 -0.814835 0.236371 -1.265757 5 7 0 -2.119022 2.019092 0.700660 6 7 0 1.555729 -1.052765 0.249872 7 7 0 -1.848850 2.725728 -0.421626 8 7 0 -3.658599 3.572127 0.623623 9 7 0 8.633010 0.990578 -1.670388 10 6 0 -1.514117 -0.222418 -0.134668 11 6 0 -0.878740 -1.580941 0.288719 12 6 0 -1.367019 0.817470 1.003922 13 6 0 -2.998756 -0.433012 -0.467693 14 6 0 -0.818923 -2.561879 -0.886711 15 6 0 0.489454 -1.408525 0.897768 16 6 0 -3.943051 -0.805866 0.487404 17 6 0 -3.470911 -0.247663 -1.767044 18 6 0 2.658960 -0.984346 1.074864 19 6 0 -5.286158 -0.988142 0.208272 20 6 0 -4.810081 -0.419941 -2.100257 21 6 0 -3.203581 2.529734 1.300582 22 6 0 2.417496 -1.300503 2.383245 23 6 0 -5.695428 -0.787276 -1.100569 24 6 0 3.953999 -0.574002 0.498480 25 6 0 -2.799181 3.644561 -0.421916 26 6 0 5.152184 -0.726480 1.207408 27 6 0 3.990405 -0.017087 -0.785769 28 6 0 6.357593 -0.323712 0.655650 29 6 0 5.190421 0.387180 -1.349088 30 6 0 6.379636 0.236247 -0.627194 31 6 0 7.625820 0.653141 -1.204252 32 1 0 -1.530273 -1.997738 1.061538 33 1 0 -0.312845 1.081520 1.107289 34 1 0 -1.734948 0.429334 1.952548 35 1 0 -0.160229 -2.178842 -1.666892 36 1 0 -1.815051 -2.714610 -1.308726 37 1 0 -0.436410 -3.527126 -0.546881 38 1 0 -1.012614 1.183199 -1.366195 39 1 0 -2.758076 0.032985 -2.532513 40 1 0 -5.983077 -1.274431 0.985459 41 1 0 -5.163995 -0.273624 -3.113407 42 1 0 -3.612879 2.120603 2.212826 43 1 0 3.102399 -1.307333 3.218117 44 1 0 -2.866863 4.390543 -1.200513 45 1 0 5.152709 -1.174081 2.194970 46 1 0 3.064109 0.096945 -1.336099 47 1 0 7.280609 -0.446556 1.210561 48 1 0 5.210074 0.820041 -2.342791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447602 0.000000 3 F 8.755255 4.676625 0.000000 4 O 4.599956 4.266382 6.292640 0.000000 5 N 5.073690 3.506353 6.083463 2.957329 0.000000 6 N 2.560116 5.326234 8.705707 3.094927 4.810750 7 N 5.960674 4.643065 6.400515 2.824650 1.353460 8 N 7.159149 4.713526 5.975959 4.773261 2.188184 9 N 9.348065 12.813722 15.748125 9.486534 11.058295 10 C 3.851075 2.891756 5.669519 1.406714 2.467398 11 C 2.834504 3.107476 6.372450 2.392300 3.829913 12 C 3.663033 2.940557 6.368705 2.407078 1.449611 13 C 5.014753 2.369929 4.133582 2.419606 2.855134 14 C 3.920891 4.115659 6.398769 2.823808 5.019492 15 C 1.745062 4.151749 7.838946 3.014580 4.311793 16 C 5.234193 1.352264 3.588336 3.734377 3.369414 17 C 6.251237 3.613616 3.610499 2.745964 3.613218 18 C 2.534357 6.247092 9.962879 4.363016 5.655951 19 C 6.542499 2.333221 2.343790 4.864661 4.395071 20 C 7.399930 4.108188 2.353816 4.133900 4.586482 21 C 5.942759 3.576576 5.813252 4.189477 1.340496 22 C 1.715572 6.006516 10.146871 5.111278 5.867777 23 C 7.497604 3.587481 1.341088 4.989521 4.889867 24 C 3.981633 7.621982 11.115705 5.148885 6.606557 25 C 7.097814 5.188404 6.301223 4.033045 2.089244 26 C 4.705681 8.724100 12.422729 6.530616 7.788800 27 C 4.968927 8.020775 11.039462 4.835800 6.609130 28 C 6.079665 9.992257 13.521482 7.446423 8.794530 29 C 6.287195 9.381898 12.256322 6.007728 7.764829 30 C 6.759471 10.288289 13.446803 7.222754 8.784585 31 C 8.190513 11.681149 14.707385 8.451162 10.022797 32 H 2.775307 2.360482 6.080002 3.304451 4.075756 33 H 3.334605 3.904129 7.419232 2.568582 2.075251 34 H 3.345879 2.317152 6.386595 3.352809 2.059628 35 H 4.387934 4.966752 6.945282 2.534299 5.202386 36 H 4.787621 3.925394 5.467891 3.116178 5.151501 37 H 3.827583 4.629710 7.092740 3.850181 5.928581 38 H 5.212953 4.584234 6.350770 0.972465 2.488924 39 H 6.458354 4.491678 4.493328 2.328567 3.847911 40 H 6.948922 2.570450 2.608360 5.836199 5.085206 41 H 8.352743 5.191101 2.597614 4.752799 5.392171 42 H 5.822762 3.152395 5.825128 4.845608 2.128041 43 H 2.452461 6.815569 11.105584 6.150843 6.683258 44 H 8.043899 6.190466 6.756397 4.633812 3.130096 45 H 4.439355 8.714690 12.667048 7.041136 8.081299 46 H 4.898137 7.387243 10.111252 3.882087 5.891340 47 H 6.780325 10.858653 14.518045 8.493218 9.731007 48 H 7.108238 9.845371 12.366731 6.148187 8.025956 6 7 8 9 10 6 N 0.000000 7 N 5.130213 0.000000 8 N 6.979866 2.254801 0.000000 9 N 7.612526 10.697642 12.767557 0.000000 10 C 3.203326 2.980933 4.424069 10.334117 0.000000 11 C 2.491408 4.471365 5.864630 10.046103 1.558379 12 C 3.550891 2.430185 3.603346 10.352897 1.548997 13 C 4.652132 3.361851 4.203272 11.780113 1.536037 14 C 3.034504 5.407018 6.926102 10.127839 2.553809 15 C 1.297412 4.929555 6.487557 8.869533 2.546972 16 C 5.509443 4.205256 4.389339 12.885673 2.574317 17 C 5.475696 3.644487 4.510134 12.167476 2.548398 18 C 1.379279 6.026980 7.802347 6.864838 4.411130 19 C 6.842319 5.099480 4.859786 14.184073 3.864225 20 C 6.815212 4.634860 4.968102 13.523722 3.842647 21 C 6.048911 2.199934 1.323592 12.300428 3.533918 22 C 2.314152 6.502273 7.984843 7.766183 4.791632 23 C 7.380613 5.253410 5.111350 14.449553 4.328440 24 C 2.458194 6.738536 8.669353 5.389345 5.515866 25 C 6.440606 1.321886 1.355359 11.802427 4.085025 26 C 3.736018 7.974082 9.820831 4.831785 6.818711 27 C 2.841272 6.461620 8.565985 4.832362 5.546697 28 C 4.873814 8.820732 10.747217 3.509320 7.911932 29 C 4.223873 7.475315 9.609404 3.509806 6.840852 30 C 5.069603 8.599289 10.651704 2.595180 7.922392 31 C 6.470749 9.730236 11.798293 1.159990 9.243866 32 H 3.327940 4.961089 5.978707 10.940099 2.140778 33 H 2.963428 2.720352 4.198943 9.367607 2.164663 34 H 3.990524 3.305012 3.917093 10.997054 2.197730 35 H 2.808299 5.334504 7.110464 9.346993 2.829897 36 H 4.068552 5.512293 6.830498 11.091492 2.771280 37 H 3.275041 6.411619 7.883652 10.194425 3.500352 38 H 3.769296 1.992711 4.082596 9.652341 1.934922 39 H 5.246850 3.540255 4.826765 11.463729 2.713361 40 H 7.577850 5.922245 5.387323 15.027101 4.725782 41 H 7.554693 5.218427 5.569687 13.929746 4.711382 42 H 6.374791 3.227741 2.152807 12.896437 3.924956 43 H 3.356706 7.350387 8.732217 7.730816 5.807790 44 H 7.161881 2.101100 2.150378 12.001150 4.923957 45 H 4.091014 8.430713 10.130882 5.633758 7.125970 46 H 2.472316 5.646586 7.817430 5.650042 4.744005 47 H 5.836494 9.801757 11.668786 3.492020 8.899836 48 H 4.856288 7.559823 9.748177 3.492521 7.153829 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528224 0.000000 14 C 1.532140 3.910869 3.075602 0.000000 15 C 1.507521 2.900485 3.870881 2.495283 0.000000 16 C 3.167052 3.088357 1.393888 3.838222 4.492070 17 C 3.566952 3.638560 1.394847 3.628171 4.912567 18 C 3.672773 4.411358 5.890094 4.293256 2.217667 19 C 4.447833 4.387817 2.448939 4.861258 5.831794 20 C 4.744531 4.798102 2.438510 4.689343 6.168511 21 C 4.829742 2.528402 3.456387 6.032857 5.413931 22 C 3.915463 4.550923 6.181924 4.770543 2.436321 23 C 5.075481 5.073382 2.792503 5.193771 6.529323 24 C 4.940980 5.523124 7.020981 5.352680 3.585935 25 C 5.612394 3.475132 4.082710 6.531259 6.171739 26 C 6.160043 6.702627 8.326459 6.588485 4.722512 27 C 5.225775 5.709770 7.008747 5.442038 4.126385 28 C 7.353894 7.816215 9.424177 7.674023 5.972478 29 C 6.587156 6.980103 8.277210 6.709915 5.511081 30 C 7.538242 7.937823 9.403595 7.727619 6.302780 31 C 8.918947 9.261436 10.705320 9.041618 7.719888 32 H 1.093373 2.820526 2.635026 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184077 2.624482 34 H 2.746384 1.088996 2.863288 4.224671 3.072174 35 H 2.167524 4.191357 3.541644 1.090540 2.755532 36 H 2.171109 4.245546 2.704475 1.092564 3.447494 37 H 2.163682 4.706010 4.018138 1.092475 2.726299 38 H 3.224458 2.424214 2.713707 3.780612 3.754833 39 H 3.754466 3.880312 2.130390 3.633497 4.938748 40 H 5.160780 5.067975 3.424296 5.641899 6.474513 41 H 5.625562 5.706128 3.422494 5.392025 7.024173 42 H 4.987898 2.864173 3.752769 6.272077 5.568954 43 H 4.950323 5.421545 7.181485 5.813799 3.495961 44 H 6.467539 4.458241 4.880686 7.254564 7.021170 45 H 6.338588 6.920385 8.607285 6.861714 4.845993 46 H 4.582728 5.062584 6.147628 4.727497 3.726319 47 H 8.289245 8.741964 10.415473 8.629921 6.866077 48 H 7.054304 7.379610 8.512992 7.064442 6.144264 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630498 6.796651 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756206 1.390715 8.135510 2.424625 0.000000 21 C 3.512023 4.146774 6.838793 4.231516 4.779867 22 C 6.655482 7.280571 1.367523 8.010890 8.550734 23 C 2.364916 2.384082 8.635226 1.385970 1.384973 24 C 7.900461 7.769709 1.475713 9.253985 9.142553 25 C 4.684187 4.172529 7.311527 5.295671 4.835362 26 C 9.124035 9.134243 2.510026 10.489315 10.501493 27 C 8.073590 7.529097 2.484007 9.380068 8.907229 28 C 10.313294 10.122979 3.780485 11.671270 11.503096 29 C 9.392358 8.694619 3.763633 10.680618 10.061101 30 C 10.434855 9.928077 4.269694 11.759587 11.305321 31 C 11.782579 11.147449 5.704861 13.092296 12.514231 32 H 2.751670 3.850937 4.310082 3.981711 4.821155 33 H 4.138222 4.472348 3.619458 5.461280 5.724322 34 H 2.923711 4.160199 4.698430 4.202717 5.157804 35 H 4.564624 3.834071 4.109972 5.586515 4.990257 36 H 3.376058 3.006286 5.356499 4.162998 3.855157 37 H 4.557579 4.631616 4.321701 5.526006 5.585389 38 H 3.997458 2.872502 4.912991 5.045478 4.186844 39 H 3.350782 1.082977 6.587291 3.865980 2.145394 40 H 2.151584 3.865424 8.647366 1.082440 3.409943 41 H 3.839248 2.163307 8.901986 3.399855 1.083114 42 H 3.413256 4.633379 7.090248 4.059852 5.146877 43 H 7.572756 8.317640 2.212350 8.917900 9.574963 44 H 5.568655 4.711558 8.037505 6.063656 5.265585 45 H 9.261977 9.535336 2.740333 10.627864 10.875426 46 H 7.296611 6.558274 2.673216 8.560927 7.928051 47 H 11.252671 11.157996 4.654812 12.618301 12.535829 48 H 9.717678 8.765328 4.630806 10.952092 10.099499 21 22 23 24 25 21 C 0.000000 22 C 6.887626 0.000000 23 C 4.793473 8.844201 0.000000 24 C 7.842671 2.537909 9.783347 0.000000 25 C 2.091262 7.715978 5.337601 8.015537 0.000000 26 C 8.968301 3.031602 11.090588 1.400527 9.218726 27 C 7.911548 3.763489 9.721504 1.400277 7.722599 28 C 9.998706 4.411697 12.189114 2.421696 10.037671 29 C 9.059281 4.946484 10.951841 2.422008 8.677783 30 C 10.040640 5.207965 12.127607 2.794166 9.793336 31 C 11.272609 6.619176 13.399298 4.229355 10.873881 32 H 4.832712 4.221129 4.846487 5.693970 5.970452 33 H 3.238988 3.841466 6.110583 4.617072 3.884522 34 H 2.644546 4.518919 5.146558 5.956938 4.136225 35 H 6.343389 4.880549 5.735469 4.918457 6.513528 36 H 6.019938 5.791788 4.337657 6.413278 6.495691 37 H 6.910565 4.657067 5.955721 5.393460 7.551913 38 H 3.704753 5.656212 5.087442 5.588561 3.184617 39 H 4.596178 7.261502 3.369173 7.389675 4.183275 40 H 4.721925 8.516109 2.161382 9.973626 6.026141 41 H 5.584384 9.420545 2.144243 9.811919 5.309297 42 H 1.080325 6.935303 4.875587 8.213252 3.150622 43 H 7.626625 1.079884 9.814442 2.942689 8.520548 44 H 3.135517 8.553115 5.900896 8.605663 1.080409 45 H 9.183995 2.744598 11.344262 2.162193 9.659191 46 H 7.221807 4.025480 8.807202 2.146568 6.913717 47 H 10.898837 5.074867 13.184648 3.404355 11.000199 48 H 9.326672 5.884778 11.093085 3.404982 8.707229 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719991 3.720293 2.453951 2.454155 1.435190 32 H 6.803867 6.149260 8.073756 7.527728 8.391017 33 H 5.757207 4.827894 6.831793 6.066452 6.965071 34 H 7.023086 6.362180 8.230324 7.672244 8.516973 35 H 6.212302 4.762071 7.163638 5.942636 7.048650 36 H 7.669808 6.422883 8.738837 7.661552 8.736415 37 H 6.492576 5.654567 7.606998 6.901200 7.786393 38 H 6.948025 5.177623 7.789646 6.253926 7.489206 39 H 8.782711 6.971055 9.663696 8.043914 9.336452 40 H 11.150944 10.207276 12.381630 11.535082 12.558641 41 H 11.193662 9.449166 12.122511 10.524420 11.819333 42 H 9.270548 8.448148 10.383148 9.653501 10.557787 43 H 2.929498 4.299347 4.257938 5.300054 5.282928 44 H 9.812600 8.162189 10.524263 8.998267 10.153059 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279440 3.311503 0.000000 34 H 9.881268 2.593544 1.778254 0.000000 35 H 8.297995 3.058455 4.283611 4.731032 0.000000 36 H 10.024106 2.492620 4.743875 4.530641 1.775885 37 H 9.105291 2.474384 4.898077 4.856637 1.774421 38 H 8.656196 4.034875 2.572574 3.479100 3.481422 39 H 10.486857 4.306802 4.508518 4.617321 3.519984 40 H 13.918061 4.511809 6.141407 4.678106 6.462080 41 H 12.964687 5.797126 6.571479 6.157630 5.546163 42 H 11.837998 4.756411 3.632097 2.540621 6.742272 43 H 6.622850 5.156466 4.671842 5.293166 5.938652 44 H 11.138427 6.907495 4.774787 5.187890 7.120406 45 H 4.583637 6.828274 6.011911 7.075983 6.644610 46 H 4.597384 5.589697 4.282914 5.827232 3.960428 47 H 2.675785 8.947626 7.746368 9.088344 8.163738 48 H 2.675809 8.059876 6.517212 8.175324 6.187914 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979965 4.815646 0.000000 39 H 3.152179 4.691189 2.393727 0.000000 40 H 4.970899 6.179660 6.022933 4.948342 0.000000 41 H 4.520034 6.286683 4.733819 2.493971 4.298047 42 H 6.246022 7.042924 4.522111 5.254244 4.318625 43 H 6.830377 5.623688 6.644697 8.319337 9.355839 44 H 7.183398 8.308057 3.708469 4.557891 6.825042 45 H 7.949767 6.655286 7.499992 9.294441 11.201728 46 H 5.631323 5.100039 4.219067 5.944186 9.440438 47 H 9.706797 8.492991 8.835911 10.724540 13.291403 48 H 7.931924 7.348873 6.309316 8.009173 11.863839 41 42 43 44 45 41 H 0.000000 42 H 6.042106 0.000000 43 H 10.463748 7.606333 0.000000 44 H 5.539894 4.166540 9.360671 0.000000 45 H 11.637185 9.364336 2.295290 10.334790 0.000000 46 H 8.426022 7.827658 4.765957 7.323236 4.294904 47 H 13.175536 11.236677 4.714728 11.497042 2.454855 48 H 10.459983 10.014469 6.315988 8.904503 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833763 0.0627195 0.0596629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9423192394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9002019387 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.000002 0.000002 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= 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 2.50D-15 for 2633 200. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3060 377. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000447 -0.000003331 -0.000002310 2 9 0.000000383 -0.000002293 -0.000000260 3 9 -0.000000728 0.000001983 0.000000294 4 8 -0.000000511 0.000001771 0.000000366 5 7 -0.000000434 -0.000000721 0.000003719 6 7 -0.000000313 -0.000000552 -0.000001344 7 7 -0.000000098 0.000000572 0.000004094 8 7 0.000000484 -0.000000921 0.000005431 9 7 -0.000000705 0.000001763 -0.000000413 10 6 -0.000000045 0.000000124 0.000000519 11 6 0.000000135 -0.000000429 -0.000001774 12 6 0.000000385 -0.000001442 0.000001180 13 6 -0.000000196 0.000000521 0.000000567 14 6 -0.000000366 0.000001242 -0.000002954 15 6 0.000000378 -0.000001097 -0.000002088 16 6 0.000000814 -0.000000346 -0.000000312 17 6 -0.000000571 0.000002469 0.000000328 18 6 0.000000592 -0.000001244 -0.000001521 19 6 -0.000000796 -0.000000183 -0.000000574 20 6 -0.000000291 0.000002862 0.000000562 21 6 0.000000699 -0.000002009 0.000004206 22 6 0.000000539 -0.000003379 -0.000002271 23 6 0.000000311 0.000001459 0.000001160 24 6 0.000000088 -0.000000913 -0.000001640 25 6 0.000000157 0.000000871 0.000005346 26 6 0.000000127 -0.000001626 -0.000002189 27 6 -0.000000215 0.000000798 -0.000000585 28 6 -0.000000036 -0.000001099 -0.000001926 29 6 -0.000000273 0.000001583 -0.000000480 30 6 -0.000000291 0.000000492 -0.000000836 31 6 0.000000493 0.000001669 -0.000001119 32 1 0.000000202 -0.000001536 -0.000002053 33 1 0.000000323 -0.000001410 0.000001604 34 1 0.000000388 -0.000002502 0.000001055 35 1 -0.000000480 0.000002134 -0.000002668 36 1 -0.000000436 0.000001693 -0.000003095 37 1 -0.000000172 0.000000650 -0.000004475 38 1 -0.000000063 0.000001853 0.000001912 39 1 -0.000000539 0.000003392 0.000000851 40 1 0.000000353 -0.000001160 -0.000000102 41 1 -0.000000713 0.000004196 0.000000975 42 1 0.000000448 -0.000002838 0.000003735 43 1 0.000000752 -0.000004374 -0.000002344 44 1 -0.000000218 0.000001680 0.000006537 45 1 0.000000490 -0.000003140 -0.000002513 46 1 -0.000000317 0.000001686 -0.000000484 47 1 0.000000309 -0.000001854 -0.000002112 48 1 -0.000000492 0.000002939 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006537 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 0.000000501 RMS 0.000000128 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= 3.46D-11 DEPred=-6.03D-11 R=-5.73D-01 Trust test=-5.73D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00173 0.00319 0.00355 0.00513 0.00588 Eigenvalues --- 0.00845 0.00926 0.01177 0.01445 0.01504 Eigenvalues --- 0.01696 0.01855 0.01955 0.02098 0.02102 Eigenvalues --- 0.02148 0.02159 0.02173 0.02196 0.02204 Eigenvalues --- 0.02213 0.02216 0.02227 0.02245 0.02250 Eigenvalues --- 0.02263 0.02276 0.02289 0.02320 0.02469 Eigenvalues --- 0.02511 0.02682 0.02853 0.03277 0.03898 Eigenvalues --- 0.04938 0.05129 0.05288 0.05566 0.05611 Eigenvalues --- 0.05690 0.06019 0.06464 0.06550 0.07002 Eigenvalues --- 0.07593 0.08333 0.08419 0.09313 0.12380 Eigenvalues --- 0.14580 0.15166 0.15583 0.15935 0.15976 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16007 Eigenvalues --- 0.16028 0.16086 0.16141 0.16401 0.17108 Eigenvalues --- 0.17659 0.19432 0.19981 0.21950 0.22246 Eigenvalues --- 0.22760 0.22994 0.23314 0.23880 0.24009 Eigenvalues --- 0.24207 0.24731 0.24792 0.24990 0.25116 Eigenvalues --- 0.25326 0.25822 0.25924 0.26531 0.27386 Eigenvalues --- 0.28268 0.29044 0.29581 0.30357 0.31856 Eigenvalues --- 0.32435 0.32729 0.33709 0.34478 0.34519 Eigenvalues --- 0.34549 0.34611 0.34686 0.34872 0.35058 Eigenvalues --- 0.35412 0.35489 0.35533 0.35574 0.35653 Eigenvalues --- 0.35733 0.35770 0.36011 0.36060 0.36215 Eigenvalues --- 0.36399 0.40488 0.41260 0.42066 0.42641 Eigenvalues --- 0.42935 0.43548 0.44214 0.45762 0.46352 Eigenvalues --- 0.46509 0.46826 0.47465 0.47709 0.47866 Eigenvalues --- 0.47971 0.49058 0.49812 0.50214 0.51944 Eigenvalues --- 0.52528 0.53627 0.54903 0.56391 0.61156 Eigenvalues --- 0.64641 0.65463 1.28648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.85996752D-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: 0.54931 0.45069 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002664 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 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 -0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 -0.00000 0.00000 -0.00000 2.94491 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 2.89532 -0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84880 0.00000 -0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05791 -0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 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 2.64661 -0.00000 -0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 -0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 -0.00000 -0.00000 -0.00000 1.56198 A2 1.87495 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 -0.00000 0.00000 0.00000 1.91104 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 -0.00000 0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 -0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 0.00000 -0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 -0.00000 0.00000 0.00000 1.91077 A14 1.92111 -0.00000 -0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 -0.00000 -0.00000 -0.00000 -0.00000 1.94509 A16 1.96069 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 0.00000 -0.00000 0.00000 0.00000 1.92595 A19 1.89807 0.00000 -0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 -0.00000 -0.00000 0.00000 -0.00000 1.93205 A22 1.89680 0.00000 -0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 0.00000 0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 -0.00000 -0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 -0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 -0.00000 -0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 -0.00000 -0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 -0.00000 -0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 -0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 -0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 -0.00000 -0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06015 -0.00000 -0.00000 -0.00000 -0.00000 2.06015 A44 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A45 2.00376 -0.00000 0.00000 -0.00000 0.00000 2.00376 A46 2.07385 -0.00000 -0.00000 0.00000 -0.00000 2.07385 A47 2.20548 0.00000 -0.00000 0.00000 -0.00000 2.20548 A48 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 A49 2.11168 -0.00000 -0.00000 -0.00000 -0.00000 2.11168 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A53 2.09686 -0.00000 -0.00000 -0.00000 -0.00000 2.09686 A54 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 1.92756 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3.14001 0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 -0.00000 -0.00000 0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 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=-3.318610D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763094 -1.701507 2.596162 2 9 0 -3.549692 -0.999425 1.766637 3 9 0 -6.991896 -0.956773 -1.398839 4 8 0 -0.814838 0.236361 -1.265760 5 7 0 -2.119022 2.019095 0.700643 6 7 0 1.555728 -1.052762 0.249876 7 7 0 -1.848835 2.725727 -0.421642 8 7 0 -3.658587 3.572140 0.623590 9 7 0 8.633006 0.990593 -1.670384 10 6 0 -1.514118 -0.222422 -0.134667 11 6 0 -0.878741 -1.580942 0.288727 12 6 0 -1.367023 0.817472 1.003916 13 6 0 -2.998758 -0.433018 -0.467690 14 6 0 -0.818926 -2.561886 -0.886698 15 6 0 0.489454 -1.408523 0.897773 16 6 0 -3.943050 -0.805875 0.487409 17 6 0 -3.470916 -0.247666 -1.767040 18 6 0 2.658960 -0.984347 1.074867 19 6 0 -5.286158 -0.988152 0.208279 20 6 0 -4.810086 -0.419946 -2.100250 21 6 0 -3.203582 2.529746 1.300556 22 6 0 2.417500 -1.300510 2.383247 23 6 0 -5.695430 -0.787284 -1.100560 24 6 0 3.953998 -0.574001 0.498482 25 6 0 -2.799160 3.644567 -0.421942 26 6 0 5.152189 -0.726521 1.207391 27 6 0 3.990397 -0.017041 -0.785747 28 6 0 6.357597 -0.323750 0.655633 29 6 0 5.190413 0.387231 -1.349066 30 6 0 6.379634 0.236255 -0.627190 31 6 0 7.625817 0.653154 -1.204248 32 1 0 -1.530272 -1.997736 1.061549 33 1 0 -0.312849 1.081522 1.107288 34 1 0 -1.734959 0.429343 1.952543 35 1 0 -0.160239 -2.178849 -1.666885 36 1 0 -1.815057 -2.714623 -1.308707 37 1 0 -0.436408 -3.527129 -0.546867 38 1 0 -1.012605 1.183192 -1.366196 39 1 0 -2.758082 0.032984 -2.532509 40 1 0 -5.983073 -1.274443 0.985468 41 1 0 -5.164002 -0.273628 -3.113399 42 1 0 -3.612891 2.120619 2.212796 43 1 0 3.102405 -1.307342 3.218117 44 1 0 -2.866830 4.390548 -1.200541 45 1 0 5.152719 -1.174160 2.194936 46 1 0 3.064097 0.097024 -1.336063 47 1 0 7.280618 -0.446627 1.210529 48 1 0 5.210059 0.820128 -2.342752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447601 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599961 4.266382 6.292640 0.000000 5 N 5.073703 3.506369 6.083462 2.957326 0.000000 6 N 2.560116 5.326229 8.705707 3.094927 4.810747 7 N 5.960681 4.643084 6.400530 2.824647 1.353460 8 N 7.159166 4.713557 5.975970 4.773255 2.188183 9 N 9.348065 12.813719 15.748127 9.486535 11.058286 10 C 3.851080 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107468 6.372451 2.392301 3.829914 12 C 3.663046 2.940561 6.368702 2.407078 1.449612 13 C 5.014757 2.369929 4.133583 2.419605 2.855135 14 C 3.920887 4.115647 6.398768 2.823808 5.019491 15 C 1.745062 4.151744 7.838947 3.014581 4.311795 16 C 5.234194 1.352264 3.588337 3.734376 3.369421 17 C 6.251242 3.613616 3.610499 2.745963 3.613210 18 C 2.534357 6.247090 9.962881 4.363020 5.655955 19 C 6.542501 2.333222 2.343790 4.864660 4.395078 20 C 7.399934 4.108187 2.353817 4.133898 4.586475 21 C 5.942778 3.576600 5.813249 4.189473 1.340496 22 C 1.715573 6.006516 10.146874 5.111285 5.867790 23 C 7.497606 3.587481 1.341089 4.989520 4.889866 24 C 3.981633 7.621979 11.115707 5.148887 6.606557 25 C 7.097824 5.188433 6.301245 4.033041 2.089245 26 C 4.705682 8.724103 12.422731 6.530623 7.788820 27 C 4.968925 8.020765 11.039462 4.835795 6.609100 28 C 6.079665 9.992259 13.521484 7.446429 8.794545 29 C 6.287193 9.381889 12.256323 6.007724 7.764800 30 C 6.759470 10.288286 13.446805 7.222756 8.784578 31 C 8.190513 11.681146 14.707388 8.451163 10.022789 32 H 2.775305 2.360472 6.080004 3.304452 4.075759 33 H 3.334614 3.904130 7.419230 2.568588 2.075250 34 H 3.345899 2.317152 6.386585 3.352810 2.059628 35 H 4.387935 4.966740 6.945275 2.534294 5.202380 36 H 4.787616 3.925380 5.467890 3.116182 5.151502 37 H 3.827575 4.629701 7.092744 3.850179 5.928582 38 H 5.212953 4.584241 6.350782 0.972465 2.488918 39 H 6.458360 4.491678 4.493329 2.328564 3.847897 40 H 6.948920 2.570449 2.608363 5.836198 5.085215 41 H 8.352748 5.191101 2.597614 4.752798 5.392161 42 H 5.822789 3.152416 5.825111 4.845604 2.128041 43 H 2.452462 6.815571 11.105588 6.150851 6.683275 44 H 8.043907 6.190497 6.756428 4.633809 3.130097 45 H 4.439357 8.714696 12.667050 7.041145 8.081337 46 H 4.898134 7.387229 10.111252 3.882074 5.891286 47 H 6.780326 10.858658 14.518047 8.493226 9.731033 48 H 7.108236 9.845359 12.366732 6.148178 8.025909 6 7 8 9 10 6 N 0.000000 7 N 5.130201 0.000000 8 N 6.979860 2.254800 0.000000 9 N 7.612526 10.697618 12.767535 0.000000 10 C 3.203325 2.980935 4.424070 10.334116 0.000000 11 C 2.491409 4.471365 5.864634 10.046105 1.558379 12 C 3.550891 2.430184 3.603346 10.352895 1.548996 13 C 4.652131 3.361861 4.203279 11.780113 1.536037 14 C 3.034508 5.407018 6.926103 10.127847 2.553808 15 C 1.297412 4.929552 6.487559 8.869534 2.546973 16 C 5.509440 4.205273 4.389359 12.885672 2.574316 17 C 5.475698 3.644490 4.510128 12.167479 2.548398 18 C 1.379280 6.026974 7.802347 6.864839 4.411132 19 C 6.842317 5.099499 4.859808 14.184073 3.864225 20 C 6.815213 4.634867 4.968099 13.523724 3.842647 21 C 6.048910 2.199934 1.323592 12.300417 3.533918 22 C 2.314152 6.502277 7.984857 7.766182 4.791637 23 C 7.380613 5.253424 5.111360 14.449554 4.328439 24 C 2.458194 6.738525 8.669347 5.389345 5.515867 25 C 6.440596 1.321886 1.355359 11.802397 4.085029 26 C 3.736014 7.974090 9.820849 4.831785 6.818716 27 C 2.841276 6.461577 8.565944 4.832362 5.546690 28 C 4.873812 8.820735 10.747228 3.509321 7.911937 29 C 4.223876 7.475272 9.609360 3.509806 6.840846 30 C 5.069604 8.599269 10.651688 2.595181 7.922392 31 C 6.470750 9.730214 11.798272 1.159990 9.243866 32 H 3.327940 4.961093 5.978716 10.940100 2.140779 33 H 2.963427 2.720347 4.198940 9.367606 2.164664 34 H 3.990530 3.305011 3.917095 10.997058 2.197729 35 H 2.808307 5.334497 7.110456 9.347007 2.829892 36 H 4.068557 5.512299 6.830503 11.091503 2.771282 37 H 3.275042 6.411618 7.883656 10.194428 3.500352 38 H 3.769286 1.992706 4.082589 9.652328 1.934924 39 H 5.246853 3.540248 4.826748 11.463732 2.713360 40 H 7.577846 5.922267 5.387352 15.027099 4.725781 41 H 7.554697 5.218430 5.569676 13.929751 4.711382 42 H 6.374796 3.227741 2.152807 12.896435 3.924955 43 H 3.356706 7.350393 8.732235 7.730813 5.807797 44 H 7.161868 2.101101 2.150378 12.001111 4.923962 45 H 4.091007 8.430739 10.130923 5.633759 7.125979 46 H 2.472325 5.646517 7.817362 5.650042 4.743991 47 H 5.836490 9.801772 11.668812 3.492021 8.899843 48 H 4.856293 7.559760 9.748110 3.492520 7.153818 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075600 0.000000 15 C 1.507521 2.900488 3.870881 2.495283 0.000000 16 C 3.167048 3.088357 1.393887 3.838215 4.492068 17 C 3.566956 3.638555 1.394847 3.628176 4.912570 18 C 3.672774 4.411364 5.890095 4.293257 2.217667 19 C 4.447831 4.387817 2.448940 4.861252 5.831793 20 C 4.744534 4.798097 2.438510 4.689346 6.168513 21 C 4.829745 2.528403 3.456387 6.032857 5.413936 22 C 3.915463 4.550936 6.181928 4.770541 2.436321 23 C 5.075481 5.073378 2.792502 5.193769 6.529323 24 C 4.940981 5.523127 7.020982 5.352683 3.585935 25 C 5.612397 3.475133 4.082723 6.531261 6.171738 26 C 6.160040 6.702645 8.326463 6.588474 4.722509 27 C 5.225780 5.709751 7.008743 5.442060 4.126387 28 C 7.353892 7.816230 9.424180 7.674016 5.972476 29 C 6.587161 6.980086 8.277207 6.709935 5.511083 30 C 7.538243 7.937822 9.403595 7.727626 6.302780 31 C 8.918949 9.261434 10.705320 9.041626 7.719889 32 H 1.093373 2.820527 2.635027 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184078 2.624483 34 H 2.746386 1.088996 2.863281 4.224672 3.072182 35 H 2.167523 4.191355 3.541636 1.090540 2.755535 36 H 2.171110 4.245546 2.704475 1.092564 3.447494 37 H 2.163683 4.706011 4.018139 1.092475 2.726297 38 H 3.224458 2.424210 2.713715 3.780613 3.754827 39 H 3.754472 3.880305 2.130390 3.633507 4.938752 40 H 5.160775 5.067975 3.424295 5.641890 6.474509 41 H 5.625567 5.706122 3.422494 5.392032 7.024176 42 H 4.987903 2.864176 3.752762 6.272077 5.568964 43 H 4.950323 5.421560 7.181491 5.813796 3.495962 44 H 6.467542 4.458242 4.880702 7.254566 7.021167 45 H 6.338581 6.920417 8.607291 6.861691 4.845988 46 H 4.582737 5.062546 6.147620 4.727536 3.726323 47 H 8.289241 8.741987 10.415478 8.629907 6.866074 48 H 7.054311 7.379581 8.512985 7.064473 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630498 6.796655 0.000000 19 C 1.383864 2.783039 7.992240 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512034 4.146761 6.838800 4.231524 4.779855 22 C 6.655483 7.280577 1.367523 8.010892 8.550739 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900459 7.769712 1.475712 9.253984 9.142555 25 C 4.684211 4.172532 7.311522 5.295699 4.835370 26 C 9.124037 9.134248 2.510026 10.489317 10.501495 27 C 8.073584 7.529097 2.484007 9.380065 8.907230 28 C 10.313296 10.122983 3.780484 11.671272 11.503099 29 C 9.392352 8.694619 3.763632 10.680615 10.061103 30 C 10.434853 9.928080 4.269693 11.759587 11.305323 31 C 11.782578 11.147452 5.704861 13.092296 12.514234 32 H 2.751666 3.850943 4.310081 3.981709 4.821159 33 H 4.138221 4.472347 3.619464 5.461279 5.724320 34 H 2.923704 4.160190 4.698442 4.202709 5.157793 35 H 4.564614 3.834068 4.109979 5.586505 4.990253 36 H 3.376049 3.006296 5.356501 4.162991 3.855164 37 H 4.557575 4.631624 4.321697 5.526005 5.585396 38 H 3.997467 2.872511 4.912984 5.045489 4.186854 39 H 3.350781 1.082977 6.587297 3.865980 2.145394 40 H 2.151584 3.865424 8.647363 1.082440 3.409944 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413258 4.633361 7.090262 4.059849 5.146855 43 H 7.572759 8.317647 2.212349 8.917904 9.574968 44 H 5.568683 4.711567 8.037496 6.063690 5.265602 45 H 9.261981 9.535341 2.740331 10.627867 10.875429 46 H 7.296601 6.558273 2.673216 8.560920 7.928051 47 H 11.252674 11.158001 4.654811 12.618305 12.535832 48 H 9.717670 8.765327 4.630806 10.952087 10.099500 21 22 23 24 25 21 C 0.000000 22 C 6.887644 0.000000 23 C 4.793470 8.844204 0.000000 24 C 7.842673 2.537909 9.783348 0.000000 25 C 2.091263 7.715984 5.337622 8.015525 0.000000 26 C 8.968326 3.031605 11.090590 1.400527 9.218735 27 C 7.911517 3.763485 9.721503 1.400276 7.722551 28 C 9.998725 4.411698 12.189115 2.421695 10.037674 29 C 9.059250 4.946481 10.951841 2.422008 8.677734 30 C 10.040634 5.207964 12.127608 2.794166 9.793312 31 C 11.272600 6.619176 13.399300 4.229356 10.873853 32 H 4.832720 4.221127 4.846489 5.693969 5.970461 33 H 3.238988 3.841478 6.110581 4.617075 3.884518 34 H 2.644548 4.518939 5.146548 5.956947 4.136226 35 H 6.343383 4.880552 5.735461 4.918466 6.513521 36 H 6.019938 5.791785 4.337656 6.413282 6.495699 37 H 6.910569 4.657058 5.955724 5.393458 7.551916 38 H 3.704746 5.656211 5.087454 5.588551 3.184612 39 H 4.596158 7.261509 3.369174 7.389679 4.183265 40 H 4.721939 8.516108 2.161383 9.973623 6.026173 41 H 5.584366 9.420551 2.144243 9.811923 5.309300 42 H 1.080325 6.935329 4.875572 8.213262 3.150623 43 H 7.626648 1.079884 9.814445 2.942688 8.520557 44 H 3.135518 8.553117 5.900925 8.605645 1.080409 45 H 9.184040 2.744604 11.344263 2.162193 9.659221 46 H 7.221751 4.025476 8.807200 2.146568 6.913642 47 H 10.898869 5.074870 13.184650 3.404355 11.000216 48 H 9.326620 5.884774 11.093084 3.404982 8.707155 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426237 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803863 6.149264 8.073752 7.527731 8.391017 33 H 5.757229 4.827872 6.831810 6.066432 6.965071 34 H 7.023111 6.362168 8.230345 7.672233 8.516978 35 H 6.212296 4.762100 7.163635 5.942664 7.048662 36 H 7.669799 6.422907 8.738831 7.661575 8.736424 37 H 6.492553 5.654590 7.606980 6.901221 7.786394 38 H 6.948025 5.177597 7.789644 6.253901 7.489194 39 H 8.782716 6.971058 9.663701 8.043917 9.336456 40 H 11.150943 10.207270 12.381629 11.535077 12.558638 41 H 11.193665 9.449170 12.122514 10.524425 11.819338 42 H 9.270582 8.448126 10.383175 9.653479 10.557789 43 H 2.929502 4.299340 4.257939 5.300048 5.282925 44 H 9.812604 8.162135 10.524259 8.998209 10.153028 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408168 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279439 3.311501 0.000000 34 H 9.881272 2.593546 1.778255 0.000000 35 H 8.298009 3.058455 4.283614 4.731033 0.000000 36 H 10.024117 2.492618 4.743878 4.530639 1.775885 37 H 9.105294 2.474386 4.898077 4.856641 1.774421 38 H 8.656183 4.034877 2.572570 3.479096 3.481417 39 H 10.486861 4.306808 4.508516 4.617312 3.519986 40 H 13.918059 4.511804 6.141405 4.678098 6.462068 41 H 12.964693 5.797132 6.571477 6.157619 5.546162 42 H 11.837998 4.756419 3.632100 2.540625 6.742267 43 H 6.622847 5.156465 4.671855 5.293188 5.938655 44 H 11.138392 6.907504 4.774782 5.187891 7.120399 45 H 4.583638 6.828266 6.011948 7.076022 6.644591 46 H 4.597385 5.589704 4.282868 5.827203 3.960478 47 H 2.675785 8.947621 7.746395 9.088374 8.163728 48 H 2.675810 8.059882 6.517179 8.175301 6.187954 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979975 4.815645 0.000000 39 H 3.152196 4.691200 2.393732 0.000000 40 H 4.970887 6.179655 6.022943 4.948342 0.000000 41 H 4.520045 6.286693 4.733829 2.493972 4.298048 42 H 6.246020 7.042929 4.522106 5.254221 4.318628 43 H 6.830374 5.623678 6.644697 8.319344 9.355839 44 H 7.183410 8.308059 3.708466 4.557886 6.825080 45 H 7.949745 6.655245 7.500000 9.294445 11.201729 46 H 5.631363 5.100084 4.219025 5.944187 9.440430 47 H 9.706784 8.492963 8.835914 10.724545 13.291404 48 H 7.931959 7.348908 6.309282 8.009175 11.863831 41 42 43 44 45 41 H 0.000000 42 H 6.042079 0.000000 43 H 10.463754 7.606365 0.000000 44 H 5.539905 4.166540 9.360676 0.000000 45 H 11.637187 9.364391 2.295305 10.334815 0.000000 46 H 8.426026 7.827612 4.765948 7.323155 4.294904 47 H 13.175540 11.236718 4.714732 11.497053 2.454855 48 H 10.459988 10.014428 6.315980 8.904420 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833758 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9418524677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8997351968 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.11D-15 for 596. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2403 918. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2062 123. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000583 -0.000003438 -0.000002333 2 9 0.000000382 -0.000002261 -0.000000378 3 9 -0.000000383 0.000001981 0.000000440 4 8 -0.000000249 0.000001674 0.000000581 5 7 0.000000061 -0.000000902 0.000003637 6 7 -0.000000019 -0.000000369 -0.000001683 7 7 0.000000202 0.000000585 0.000004017 8 7 0.000000304 -0.000000943 0.000005720 9 7 -0.000000288 0.000001926 -0.000000591 10 6 -0.000000081 0.000000166 0.000000151 11 6 0.000000035 -0.000000411 -0.000001730 12 6 0.000000271 -0.000001370 0.000001458 13 6 -0.000000181 0.000000643 0.000000215 14 6 -0.000000282 0.000001156 -0.000003056 15 6 0.000000146 -0.000001251 -0.000001799 16 6 0.000000111 -0.000000528 -0.000000176 17 6 -0.000000338 0.000002380 0.000000677 18 6 0.000000242 -0.000001539 -0.000001752 19 6 0.000000084 -0.000000172 0.000000117 20 6 -0.000000448 0.000002871 0.000000627 21 6 0.000000354 -0.000001599 0.000003997 22 6 0.000000472 -0.000003227 -0.000002059 23 6 -0.000000280 0.000001567 0.000000398 24 6 0.000000118 -0.000000770 -0.000001535 25 6 -0.000000177 0.000000758 0.000005529 26 6 0.000000342 -0.000001744 -0.000001941 27 6 -0.000000166 0.000000903 -0.000000907 28 6 0.000000149 -0.000001004 -0.000001816 29 6 -0.000000178 0.000001564 -0.000000531 30 6 -0.000000074 0.000000638 -0.000001111 31 6 -0.000000456 0.000001284 -0.000000654 32 1 0.000000231 -0.000001368 -0.000002166 33 1 0.000000297 -0.000001473 0.000001597 34 1 0.000000478 -0.000002528 0.000001064 35 1 -0.000000445 0.000002147 -0.000002699 36 1 -0.000000351 0.000001741 -0.000003028 37 1 -0.000000221 0.000000688 -0.000004410 38 1 -0.000000252 0.000001774 0.000001899 39 1 -0.000000571 0.000003360 0.000000810 40 1 0.000000192 -0.000001165 -0.000000183 41 1 -0.000000730 0.000004187 0.000000920 42 1 0.000000626 -0.000002798 0.000003659 43 1 0.000000717 -0.000004353 -0.000002319 44 1 -0.000000125 0.000001612 0.000006521 45 1 0.000000466 -0.000003024 -0.000002597 46 1 -0.000000302 0.000001592 -0.000000471 47 1 0.000000253 -0.000001796 -0.000002108 48 1 -0.000000518 0.000002836 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006521 RMS 0.000001798 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 0.000000061 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= -5.32D-11 DEPred=-3.32D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00132 0.00321 0.00339 0.00571 0.00593 Eigenvalues --- 0.00854 0.00914 0.01232 0.01441 0.01506 Eigenvalues --- 0.01711 0.01858 0.01951 0.02096 0.02102 Eigenvalues --- 0.02149 0.02160 0.02172 0.02196 0.02204 Eigenvalues --- 0.02214 0.02217 0.02225 0.02245 0.02253 Eigenvalues --- 0.02263 0.02277 0.02289 0.02321 0.02469 Eigenvalues --- 0.02511 0.02678 0.02810 0.03203 0.03908 Eigenvalues --- 0.04939 0.05189 0.05260 0.05554 0.05613 Eigenvalues --- 0.05694 0.05995 0.06431 0.06520 0.06974 Eigenvalues --- 0.07603 0.08334 0.08565 0.09316 0.12398 Eigenvalues --- 0.14603 0.15270 0.15783 0.15949 0.15997 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16027 Eigenvalues --- 0.16043 0.16091 0.16184 0.16429 0.17109 Eigenvalues --- 0.17746 0.19394 0.19916 0.21970 0.22241 Eigenvalues --- 0.22786 0.22915 0.23379 0.23912 0.24131 Eigenvalues --- 0.24263 0.24740 0.24828 0.25008 0.25170 Eigenvalues --- 0.25345 0.25838 0.25956 0.26599 0.27343 Eigenvalues --- 0.28313 0.28979 0.29594 0.30777 0.31882 Eigenvalues --- 0.32505 0.32869 0.33762 0.34515 0.34521 Eigenvalues --- 0.34572 0.34634 0.34726 0.34921 0.35045 Eigenvalues --- 0.35452 0.35490 0.35544 0.35582 0.35650 Eigenvalues --- 0.35730 0.35834 0.36017 0.36075 0.36260 Eigenvalues --- 0.36402 0.40354 0.41333 0.42069 0.42654 Eigenvalues --- 0.42948 0.43545 0.44295 0.45766 0.46492 Eigenvalues --- 0.46794 0.46939 0.47608 0.47727 0.47943 Eigenvalues --- 0.48017 0.49011 0.49834 0.50164 0.52516 Eigenvalues --- 0.52655 0.53650 0.54999 0.56479 0.61288 Eigenvalues --- 0.65025 0.65325 1.29060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-9.40838885D-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: 0.46162 0.53838 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002402 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 3.29769 -0.00000 -0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 -0.00000 0.00000 -0.00000 2.55541 R4 2.53429 0.00000 -0.00000 0.00000 -0.00000 2.53429 R5 2.65830 0.00000 -0.00000 0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 -0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 -0.00000 0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 -0.00000 0.00000 2.45175 R11 2.60646 0.00000 -0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 0.00000 0.00000 -0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84880 -0.00000 -0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 0.00000 -0.00000 2.06618 R22 2.06291 0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 -0.00000 0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 -0.00000 -0.00000 0.00000 -0.00000 2.61512 R30 2.62807 0.00000 0.00000 -0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 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-0.00000 -0.00000 -3.13858 D115 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 0.00000 -0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 0.00000 0.00000 -0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 -0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.702266D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763098 -1.701487 2.596168 2 9 0 -3.549700 -0.999440 1.766629 3 9 0 -6.991885 -0.956780 -1.398867 4 8 0 -0.814834 0.236380 -1.265743 5 7 0 -2.119037 2.019097 0.700664 6 7 0 1.555731 -1.052755 0.249879 7 7 0 -1.848840 2.725742 -0.421611 8 7 0 -3.658620 3.572122 0.623597 9 7 0 8.633014 0.990553 -1.670409 10 6 0 -1.514119 -0.222413 -0.134657 11 6 0 -0.878738 -1.580932 0.288733 12 6 0 -1.367035 0.817475 1.003934 13 6 0 -2.998756 -0.433013 -0.467690 14 6 0 -0.818922 -2.561873 -0.886694 15 6 0 0.489457 -1.408512 0.897778 16 6 0 -3.943051 -0.805882 0.487400 17 6 0 -3.470906 -0.247653 -1.767041 18 6 0 2.658964 -0.984338 1.074868 19 6 0 -5.286157 -0.988164 0.208260 20 6 0 -4.810074 -0.419936 -2.100260 21 6 0 -3.203614 2.529728 1.300561 22 6 0 2.417504 -1.300493 2.383250 23 6 0 -5.695422 -0.787287 -1.100579 24 6 0 3.954003 -0.574000 0.498479 25 6 0 -2.799176 3.644569 -0.421920 26 6 0 5.152192 -0.726498 1.207396 27 6 0 3.990405 -0.017072 -0.785764 28 6 0 6.357601 -0.323736 0.655633 29 6 0 5.190422 0.387189 -1.349089 30 6 0 6.379641 0.236236 -0.627205 31 6 0 7.625824 0.653124 -1.204268 32 1 0 -1.530268 -1.997730 1.061555 33 1 0 -0.312862 1.081529 1.107312 34 1 0 -1.734973 0.429339 1.952556 35 1 0 -0.160237 -2.178834 -1.666881 36 1 0 -1.815053 -2.714612 -1.308702 37 1 0 -0.436401 -3.527117 -0.546865 38 1 0 -1.012601 1.183211 -1.366173 39 1 0 -2.758070 0.033008 -2.532504 40 1 0 -5.983075 -1.274465 0.985443 41 1 0 -5.163985 -0.273611 -3.113410 42 1 0 -3.612933 2.120588 2.212792 43 1 0 3.102410 -1.307324 3.218119 44 1 0 -2.866842 4.390556 -1.200514 45 1 0 5.152720 -1.174111 2.194953 46 1 0 3.064107 0.096976 -1.336087 47 1 0 7.280620 -0.446597 1.210535 48 1 0 5.210071 0.820060 -2.342787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447609 0.000000 3 F 8.755265 4.676626 0.000000 4 O 4.599951 4.266383 6.292640 0.000000 5 N 5.073695 3.506372 6.083463 2.957327 0.000000 6 N 2.560116 5.326237 8.705706 3.094924 4.810759 7 N 5.960668 4.643091 6.400540 2.824650 1.353460 8 N 7.159161 4.713551 5.975949 4.773249 2.188183 9 N 9.348066 12.813735 15.748121 9.486536 11.058322 10 C 3.851075 2.891755 5.669519 1.406714 2.467398 11 C 2.834504 3.107466 6.372451 2.392301 3.829914 12 C 3.663038 2.940563 6.368703 2.407079 1.449611 13 C 5.014758 2.369928 4.133583 2.419605 2.855135 14 C 3.920890 4.115637 6.398759 2.823812 5.019491 15 C 1.745062 4.151750 7.838949 3.014575 4.311797 16 C 5.234200 1.352264 3.588337 3.734376 3.369424 17 C 6.251242 3.613616 3.610499 2.745962 3.613209 18 C 2.534357 6.247101 9.962882 4.363014 5.655965 19 C 6.542508 2.333222 2.343790 4.864660 4.395080 20 C 7.399937 4.108187 2.353817 4.133898 4.586474 21 C 5.942775 3.576594 5.813230 4.189467 1.340496 22 C 1.715573 6.006528 10.146879 5.111275 5.867791 23 C 7.497612 3.587481 1.341089 4.989520 4.889867 24 C 3.981633 7.621992 11.115706 5.148884 6.606576 25 C 7.097814 5.188435 6.301242 4.033039 2.089245 26 C 4.705682 8.724114 12.422731 6.530616 7.788828 27 C 4.968926 8.020782 11.039458 4.835798 6.609140 28 C 6.079666 9.992271 13.521482 7.446424 8.794559 29 C 6.287194 9.381906 12.256318 6.007727 7.764843 30 C 6.759471 10.288301 13.446801 7.222755 8.784608 31 C 8.190514 11.681162 14.707382 8.451164 10.022822 32 H 2.775306 2.360470 6.080010 3.304452 4.075756 33 H 3.334600 3.904132 7.419231 2.568588 2.075250 34 H 3.345895 2.317156 6.386586 3.352810 2.059628 35 H 4.387938 4.966732 6.945262 2.534298 5.202383 36 H 4.787619 3.925363 5.467879 3.116190 5.151501 37 H 3.827582 4.629690 7.092736 3.850182 5.928582 38 H 5.212939 4.584243 6.350785 0.972465 2.488919 39 H 6.458357 4.491678 4.493329 2.328564 3.847894 40 H 6.948931 2.570449 2.608363 5.836198 5.085218 41 H 8.352750 5.191101 2.597614 4.752797 5.392159 42 H 5.822790 3.152402 5.825082 4.845596 2.128041 43 H 2.452462 6.815584 11.105595 6.150841 6.683275 44 H 8.043895 6.190500 6.756428 4.633807 3.130097 45 H 4.439356 8.714705 12.667052 7.041136 8.081332 46 H 4.898136 7.387247 10.111247 3.882083 5.891340 47 H 6.780326 10.858669 14.518046 8.493220 9.731041 48 H 7.108237 9.845377 12.366724 6.148185 8.025964 6 7 8 9 10 6 N 0.000000 7 N 5.130209 0.000000 8 N 6.979872 2.254800 0.000000 9 N 7.612526 10.697646 12.767585 0.000000 10 C 3.203329 2.980939 4.424063 10.334124 0.000000 11 C 2.491409 4.471368 5.864627 10.046103 1.558379 12 C 3.550904 2.430184 3.603346 10.352924 1.548996 13 C 4.652132 3.361868 4.203264 11.780116 1.536037 14 C 3.034504 5.407024 6.926093 10.127835 2.553808 15 C 1.297412 4.929551 6.487560 8.869533 2.546972 16 C 5.509444 4.205281 4.389347 12.885679 2.574316 17 C 5.475695 3.644497 4.510107 12.167472 2.548398 18 C 1.379280 6.026976 7.802362 6.864839 4.411134 19 C 6.842319 5.099508 4.859793 14.184077 3.864225 20 C 6.815210 4.634874 4.968075 13.523715 3.842647 21 C 6.048924 2.199934 1.323592 12.300467 3.533910 22 C 2.314152 6.502269 7.984863 7.766184 4.791635 23 C 7.380612 5.253433 5.111339 14.449550 4.328439 24 C 2.458194 6.738535 8.669373 5.389346 5.515871 25 C 6.440604 1.321886 1.355359 11.802436 4.085026 26 C 3.736016 7.974088 9.820864 4.831785 6.818718 27 C 2.841273 6.461611 8.565991 4.832362 5.546701 28 C 4.873813 8.820739 10.747252 3.509321 7.911940 29 C 4.223874 7.475309 9.609414 3.509806 6.840857 30 C 5.069603 8.599291 10.651729 2.595181 7.922399 31 C 6.470750 9.730240 11.798319 1.159990 9.243873 32 H 3.327940 4.961094 5.978707 10.940099 2.140779 33 H 2.963444 2.720344 4.198944 9.367642 2.164664 34 H 3.990545 3.305011 3.917096 10.997090 2.197729 35 H 2.808303 5.334505 7.110448 9.346993 2.829893 36 H 4.068553 5.512307 6.830487 11.091491 2.771282 37 H 3.275036 6.411623 7.883646 10.194410 3.500352 38 H 3.769284 1.992710 4.082585 9.652335 1.934924 39 H 5.246848 3.540252 4.826727 11.463721 2.713360 40 H 7.577850 5.922276 5.387339 15.027106 4.725781 41 H 7.554691 5.218437 5.569650 13.929736 4.711382 42 H 6.374812 3.227741 2.152807 12.896490 3.924945 43 H 3.356706 7.350383 8.732243 7.730817 5.807795 44 H 7.161873 2.101101 2.150378 12.001146 4.923961 45 H 4.091011 8.430724 10.130923 5.633759 7.125977 46 H 2.472320 5.646568 7.817421 5.650042 4.744006 47 H 5.836492 9.801769 11.668829 3.492021 8.899844 48 H 4.856290 7.559812 9.748177 3.492520 7.153832 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528223 0.000000 14 C 1.532140 3.910869 3.075595 0.000000 15 C 1.507521 2.900491 3.870882 2.495283 0.000000 16 C 3.167047 3.088359 1.393887 3.838205 4.492071 17 C 3.566957 3.638554 1.394847 3.628174 4.912569 18 C 3.672774 4.411375 5.890097 4.293255 2.217667 19 C 4.447830 4.387818 2.448940 4.861242 5.831796 20 C 4.744535 4.798096 2.438510 4.689342 6.168512 21 C 4.829738 2.528403 3.456372 6.032847 5.413939 22 C 3.915463 4.550938 6.181929 4.770542 2.436321 23 C 5.075482 5.073379 2.792502 5.193761 6.529325 24 C 4.940981 5.523145 7.020984 5.352678 3.585935 25 C 5.612395 3.475132 4.082720 6.531259 6.171737 26 C 6.160042 6.702654 8.326464 6.588477 4.722511 27 C 5.225778 5.709785 7.008748 5.442043 4.126385 28 C 7.353893 7.816244 9.424182 7.674015 5.972477 29 C 6.587159 6.980121 8.277211 6.709918 5.511082 30 C 7.538242 7.937848 9.403598 7.727617 6.302780 31 C 8.918948 9.261462 10.705323 9.041615 7.719889 32 H 1.093373 2.820522 2.635031 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184081 2.624485 34 H 2.746386 1.088996 2.863283 4.224670 3.072188 35 H 2.167524 4.191358 3.541630 1.090540 2.755535 36 H 2.171110 4.245545 2.704469 1.092564 3.447494 37 H 2.163682 4.706011 4.018135 1.092475 2.726297 38 H 3.224457 2.424209 2.713717 3.780618 3.754821 39 H 3.754474 3.880304 2.130390 3.633510 4.938749 40 H 5.160774 5.067976 3.424295 5.641878 6.474513 41 H 5.625568 5.706121 3.422494 5.392029 7.024175 42 H 4.987893 2.864176 3.752742 6.272062 5.568969 43 H 4.950323 5.421561 7.181492 5.813797 3.495962 44 H 6.467541 4.458241 4.880701 7.254566 7.021165 45 H 6.338585 6.920415 8.607291 6.861701 4.845991 46 H 4.582733 5.062591 6.147626 4.727510 3.726321 47 H 8.289243 8.741996 10.415478 8.629910 6.866076 48 H 7.054307 7.379624 8.512991 7.064449 6.144265 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630504 6.796652 0.000000 19 C 1.383863 2.783039 7.992245 0.000000 20 C 2.756205 1.390714 8.135510 2.424625 0.000000 21 C 3.512021 4.146742 6.838817 4.231509 4.779834 22 C 6.655490 7.280575 1.367523 8.010900 8.550739 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900466 7.769708 1.475712 9.253989 9.142551 25 C 4.684210 4.172525 7.311529 5.295698 4.835363 26 C 9.124042 9.134243 2.510026 10.489322 10.501492 27 C 8.073593 7.529093 2.484007 9.380070 8.907224 28 C 10.313302 10.122978 3.780484 11.671276 11.503093 29 C 9.392361 8.694614 3.763633 10.680619 10.061095 30 C 10.434861 9.928074 4.269694 11.759591 11.305316 31 C 11.782586 11.147446 5.704861 13.092300 12.514225 32 H 2.751669 3.850949 4.310082 3.981713 4.821166 33 H 4.138223 4.472346 3.619477 5.461280 5.724320 34 H 2.923707 4.160191 4.698458 4.202712 5.157794 35 H 4.564604 3.834062 4.109976 5.586493 4.990243 36 H 3.376035 3.006296 5.356499 4.162975 3.855160 37 H 4.557567 4.631623 4.321693 5.525995 5.585394 38 H 3.997469 2.872513 4.912977 5.045492 4.186857 39 H 3.350781 1.082977 6.587290 3.865980 2.145394 40 H 2.151584 3.865424 8.647371 1.082440 3.409944 41 H 3.839248 2.163307 8.901986 3.399854 1.083114 42 H 3.413236 4.633337 7.090285 4.059823 5.146827 43 H 7.572767 8.317645 2.212349 8.917913 9.574969 44 H 5.568684 4.711563 8.037499 6.063691 5.265598 45 H 9.261986 9.535337 2.740332 10.627873 10.875427 46 H 7.296610 6.558269 2.673216 8.560925 7.928045 47 H 11.252680 11.157995 4.654811 12.618309 12.535827 48 H 9.717679 8.765321 4.630806 10.952092 10.099491 21 22 23 24 25 21 C 0.000000 22 C 6.887654 0.000000 23 C 4.793451 8.844208 0.000000 24 C 7.842700 2.537909 9.783347 0.000000 25 C 2.091263 7.715981 5.337618 8.015540 0.000000 26 C 8.968343 3.031604 11.090590 1.400527 9.218739 27 C 7.911565 3.763487 9.721501 1.400276 7.722591 28 C 9.998751 4.411698 12.189115 2.421696 10.037685 29 C 9.059302 4.946483 10.951838 2.422008 8.677778 30 C 10.040675 5.207965 12.127606 2.794166 9.793342 31 C 11.272646 6.619177 13.399296 4.229356 10.873888 32 H 4.832710 4.221127 4.846494 5.693969 5.970457 33 H 3.238992 3.841477 6.110582 4.617098 3.884518 34 H 2.644549 4.518947 5.146549 5.956969 4.136227 35 H 6.343376 4.880552 5.735449 4.918460 6.513521 36 H 6.019922 5.791785 4.337645 6.413277 6.495696 37 H 6.910558 4.657060 5.955717 5.393449 7.551913 38 H 3.704742 5.656198 5.087457 5.588549 3.184611 39 H 4.596140 7.261503 3.369173 7.389671 4.183256 40 H 4.721926 8.516118 2.161383 9.973631 6.026174 41 H 5.584344 9.420549 2.144243 9.811915 5.309291 42 H 1.080325 6.935346 4.875543 8.213294 3.150623 43 H 7.626659 1.079884 9.814451 2.942689 8.520554 44 H 3.135518 8.553111 5.900924 8.605657 1.080409 45 H 9.184045 2.744601 11.344265 2.162193 9.659211 46 H 7.221809 4.025479 8.807198 2.146568 6.913697 47 H 10.898889 5.074869 13.184650 3.404355 11.000220 48 H 9.326684 5.884777 11.093080 3.404982 8.707216 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803864 6.149262 8.073753 7.527729 8.391017 33 H 5.757239 4.827916 6.831827 6.066477 6.965103 34 H 7.023124 6.362204 8.230363 7.672270 8.517007 35 H 6.212299 4.762080 7.163635 5.942644 7.048651 36 H 7.669801 6.422891 8.738831 7.661558 8.736415 37 H 6.492556 5.654565 7.606978 6.901195 7.786380 38 H 6.948016 5.177608 7.789638 6.253914 7.489197 39 H 8.782708 6.971049 9.663691 8.043907 9.336446 40 H 11.150951 10.207278 12.381637 11.535084 12.558646 41 H 11.193658 9.449159 12.122505 10.524411 11.819326 42 H 9.270607 8.448176 10.383208 9.653534 10.557836 43 H 2.929500 4.299345 4.257939 5.300052 5.282928 44 H 9.812603 8.162172 10.524266 8.998251 10.153054 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279473 3.311496 0.000000 34 H 9.881303 2.593539 1.778255 0.000000 35 H 8.297996 3.058455 4.283621 4.731034 0.000000 36 H 10.024107 2.492618 4.743879 4.530634 1.775885 37 H 9.105277 2.474386 4.898080 4.856638 1.774421 38 H 8.656189 4.034876 2.572567 3.479096 3.481422 39 H 10.486850 4.306815 4.508514 4.617312 3.519984 40 H 13.918067 4.511807 6.141407 4.678101 6.462055 41 H 12.964678 5.797139 6.571476 6.157619 5.546154 42 H 11.838050 4.756405 3.632107 2.540627 6.742256 43 H 6.622850 5.156465 4.671853 5.293196 5.938655 44 H 11.138423 6.907501 4.774781 5.187892 7.120400 45 H 4.583638 6.828270 6.011943 7.076025 6.644603 46 H 4.597384 5.589701 4.282927 5.827247 3.960445 47 H 2.675786 8.947622 7.746405 9.088387 8.163732 48 H 2.675810 8.059879 6.517233 8.175345 6.187925 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979983 4.815648 0.000000 39 H 3.152204 4.691204 2.393733 0.000000 40 H 4.970869 6.179644 6.022946 4.948342 0.000000 41 H 4.520045 6.286692 4.733831 2.493972 4.298048 42 H 6.245995 7.042914 4.522100 5.254200 4.318604 43 H 6.830374 5.623680 6.644683 8.319338 9.355852 44 H 7.183410 8.308059 3.708465 4.557878 6.825084 45 H 7.949755 6.655260 7.499985 9.294438 11.201737 46 H 5.631339 5.100047 4.219048 5.944178 9.440437 47 H 9.706787 8.492966 8.835905 10.724535 13.291412 48 H 7.931936 7.348873 6.309302 8.009164 11.863838 41 42 43 44 45 41 H 0.000000 42 H 6.042051 0.000000 43 H 10.463752 7.606386 0.000000 44 H 5.539900 4.166540 9.360669 0.000000 45 H 11.637183 9.364403 2.295297 10.334800 0.000000 46 H 8.426014 7.827670 4.765954 7.323208 4.294905 47 H 13.175531 11.236746 4.714730 11.497051 2.454855 48 H 10.459972 10.014493 6.315985 8.904479 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833760 0.0627194 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9416345264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8995172269 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.33D-15 for 906. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2398 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2698 1514. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000508 -0.000003480 -0.000002327 2 9 0.000000385 -0.000002259 -0.000000362 3 9 -0.000000361 0.000001995 0.000000441 4 8 -0.000000260 0.000001698 0.000000637 5 7 0.000000185 -0.000000885 0.000002971 6 7 0.000000085 -0.000000453 -0.000001512 7 7 -0.000000033 0.000000506 0.000004120 8 7 0.000000252 -0.000000632 0.000005580 9 7 -0.000000421 0.000001906 -0.000000521 10 6 -0.000000044 0.000000164 0.000000263 11 6 0.000000041 -0.000000352 -0.000001787 12 6 0.000000269 -0.000001263 0.000001427 13 6 -0.000000102 0.000000703 0.000000236 14 6 -0.000000253 0.000001136 -0.000003066 15 6 0.000000167 -0.000001226 -0.000001836 16 6 0.000000158 -0.000000567 0.000000046 17 6 -0.000000450 0.000002431 0.000000529 18 6 0.000000283 -0.000001471 -0.000001757 19 6 -0.000000096 -0.000000155 -0.000000097 20 6 -0.000000529 0.000002832 0.000000688 21 6 0.000000472 -0.000001679 0.000004238 22 6 0.000000564 -0.000003214 -0.000002219 23 6 -0.000000146 0.000001571 0.000000453 24 6 0.000000085 -0.000000836 -0.000001556 25 6 0.000000078 0.000000439 0.000005657 26 6 0.000000209 -0.000001731 -0.000002107 27 6 -0.000000187 0.000000892 -0.000000755 28 6 0.000000088 -0.000001114 -0.000001753 29 6 -0.000000328 0.000001590 -0.000000506 30 6 -0.000000141 0.000000612 -0.000001012 31 6 -0.000000094 0.000001380 -0.000000849 32 1 0.000000190 -0.000001404 -0.000002131 33 1 0.000000275 -0.000001470 0.000001618 34 1 0.000000438 -0.000002565 0.000001083 35 1 -0.000000429 0.000002164 -0.000002701 36 1 -0.000000377 0.000001725 -0.000003031 37 1 -0.000000201 0.000000695 -0.000004426 38 1 -0.000000266 0.000001821 0.000001903 39 1 -0.000000576 0.000003349 0.000000778 40 1 0.000000227 -0.000001159 -0.000000180 41 1 -0.000000704 0.000004191 0.000000954 42 1 0.000000490 -0.000002837 0.000003805 43 1 0.000000712 -0.000004331 -0.000002315 44 1 -0.000000161 0.000001616 0.000006548 45 1 0.000000487 -0.000003093 -0.000002575 46 1 -0.000000282 0.000001661 -0.000000446 47 1 0.000000291 -0.000001843 -0.000002144 48 1 -0.000000498 0.000002944 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006548 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000052 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= 5.91D-12 DEPred=-2.70D-11 R=-2.19D-01 Trust test=-2.19D-01 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00158 0.00317 0.00361 0.00511 0.00598 Eigenvalues --- 0.00846 0.00929 0.01164 0.01439 0.01510 Eigenvalues --- 0.01696 0.01855 0.01950 0.02100 0.02102 Eigenvalues --- 0.02145 0.02158 0.02170 0.02197 0.02204 Eigenvalues --- 0.02214 0.02218 0.02227 0.02246 0.02251 Eigenvalues --- 0.02263 0.02276 0.02289 0.02319 0.02466 Eigenvalues --- 0.02510 0.02675 0.02806 0.03242 0.03900 Eigenvalues --- 0.04938 0.05097 0.05278 0.05555 0.05611 Eigenvalues --- 0.05689 0.06037 0.06435 0.06543 0.06933 Eigenvalues --- 0.07609 0.08320 0.08425 0.09316 0.12353 Eigenvalues --- 0.14671 0.15043 0.15550 0.15934 0.15982 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16029 0.16096 0.16140 0.16397 0.17107 Eigenvalues --- 0.17639 0.19389 0.19868 0.21963 0.22241 Eigenvalues --- 0.22796 0.23024 0.23329 0.23876 0.24013 Eigenvalues --- 0.24226 0.24753 0.24794 0.24993 0.25104 Eigenvalues --- 0.25335 0.25836 0.25961 0.26519 0.27360 Eigenvalues --- 0.28294 0.29040 0.29591 0.30434 0.31866 Eigenvalues --- 0.32537 0.32717 0.33546 0.34468 0.34518 Eigenvalues --- 0.34538 0.34593 0.34676 0.34864 0.35080 Eigenvalues --- 0.35421 0.35489 0.35536 0.35573 0.35657 Eigenvalues --- 0.35743 0.35786 0.36019 0.36060 0.36223 Eigenvalues --- 0.36354 0.40493 0.41287 0.42087 0.42630 Eigenvalues --- 0.42924 0.43541 0.44346 0.45742 0.46251 Eigenvalues --- 0.46513 0.46836 0.47471 0.47728 0.47885 Eigenvalues --- 0.47966 0.49018 0.49867 0.50424 0.51967 Eigenvalues --- 0.52509 0.53622 0.54930 0.56369 0.61072 Eigenvalues --- 0.64419 0.65201 1.28616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-4.98525583D-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: 0.60120 0.39880 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000927 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 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 0.00000 2.73937 R9 2.53317 0.00000 -0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 -0.00000 -0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50123 0.00000 0.00000 -0.00000 0.00000 2.50123 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 -0.00000 0.00000 0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 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 2.64661 -0.00000 -0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 0.00000 -0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 0.00000 0.00000 -0.00000 -0.00000 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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 3.13449 D84 -0.00675 -0.00000 -0.00000 -0.00000 -0.00000 -0.00675 D85 0.00302 -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 -2.92638 0.00000 0.00001 0.00000 0.00001 -2.92638 D90 0.21684 0.00000 0.00001 0.00000 0.00001 0.21685 D91 0.22989 0.00000 0.00001 -0.00000 0.00001 0.22989 D92 -2.91008 0.00000 0.00001 -0.00000 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 -0.00121 -0.00000 0.00000 -0.00000 0.00000 -0.00121 D96 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D97 3.13966 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 0.00000 3.14001 D116 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 -0.00000 0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 -0.00000 0.00000 -0.00000 -3.13985 D119 3.13379 -0.00000 -0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 -0.00000 0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 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 0.000009 0.000004 NO Predicted change in Energy=-8.855955D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763097 -1.701495 2.596166 2 9 0 -3.549696 -0.999436 1.766632 3 9 0 -6.991889 -0.956779 -1.398857 4 8 0 -0.814836 0.236373 -1.265749 5 7 0 -2.119032 2.019096 0.700656 6 7 0 1.555730 -1.052757 0.249878 7 7 0 -1.848839 2.725735 -0.421623 8 7 0 -3.658606 3.572131 0.623595 9 7 0 8.633011 0.990567 -1.670400 10 6 0 -1.514119 -0.222416 -0.134661 11 6 0 -0.878739 -1.580936 0.288731 12 6 0 -1.367031 0.817474 1.003927 13 6 0 -2.998757 -0.433015 -0.467690 14 6 0 -0.818923 -2.561878 -0.886696 15 6 0 0.489456 -1.408516 0.897776 16 6 0 -3.943051 -0.805880 0.487403 17 6 0 -3.470910 -0.247658 -1.767041 18 6 0 2.658963 -0.984341 1.074868 19 6 0 -5.286157 -0.988161 0.208267 20 6 0 -4.810079 -0.419940 -2.100256 21 6 0 -3.203601 2.529736 1.300560 22 6 0 2.417502 -1.300499 2.383249 23 6 0 -5.695425 -0.787287 -1.100572 24 6 0 3.954001 -0.574000 0.498480 25 6 0 -2.799170 3.644568 -0.421929 26 6 0 5.152191 -0.726507 1.207394 27 6 0 3.990402 -0.017060 -0.785757 28 6 0 6.357599 -0.323742 0.655632 29 6 0 5.190419 0.387205 -1.349080 30 6 0 6.379638 0.236243 -0.627199 31 6 0 7.625822 0.653134 -1.204261 32 1 0 -1.530269 -1.997732 1.061553 33 1 0 -0.312858 1.081526 1.107304 34 1 0 -1.734969 0.429340 1.952551 35 1 0 -0.160238 -2.178839 -1.666883 36 1 0 -1.815054 -2.714617 -1.308704 37 1 0 -0.436403 -3.527121 -0.546866 38 1 0 -1.012603 1.183205 -1.366181 39 1 0 -2.758075 0.033000 -2.532506 40 1 0 -5.983074 -1.274459 0.985452 41 1 0 -5.163992 -0.273617 -3.113406 42 1 0 -3.612916 2.120603 2.212795 43 1 0 3.102408 -1.307330 3.218118 44 1 0 -2.866838 4.390552 -1.200525 45 1 0 5.152720 -1.174130 2.194946 46 1 0 3.064103 0.096995 -1.336077 47 1 0 7.280619 -0.446610 1.210532 48 1 0 5.210067 0.820087 -2.342773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447606 0.000000 3 F 8.755262 4.676626 0.000000 4 O 4.599955 4.266383 6.292640 0.000000 5 N 5.073699 3.506372 6.083463 2.957326 0.000000 6 N 2.560116 5.326233 8.705707 3.094925 4.810754 7 N 5.960673 4.643089 6.400536 2.824647 1.353460 8 N 7.159163 4.713557 5.975961 4.773251 2.188183 9 N 9.348066 12.813729 15.748124 9.486536 11.058310 10 C 3.851077 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107466 6.372451 2.392301 3.829914 12 C 3.663042 2.940563 6.368702 2.407078 1.449611 13 C 5.014758 2.369928 4.133583 2.419605 2.855135 14 C 3.920889 4.115640 6.398762 2.823811 5.019491 15 C 1.745062 4.151747 7.838948 3.014578 4.311796 16 C 5.234198 1.352264 3.588337 3.734376 3.369423 17 C 6.251242 3.613616 3.610499 2.745963 3.613208 18 C 2.534357 6.247097 9.962882 4.363016 5.655962 19 C 6.542505 2.333222 2.343790 4.864661 4.395079 20 C 7.399936 4.108187 2.353817 4.133899 4.586473 21 C 5.942777 3.576600 5.813240 4.189469 1.340495 22 C 1.715573 6.006523 10.146877 5.111279 5.867792 23 C 7.497610 3.587481 1.341089 4.989521 4.889867 24 C 3.981633 7.621987 11.115706 5.148885 6.606569 25 C 7.097818 5.188436 6.301244 4.033039 2.089245 26 C 4.705682 8.724109 12.422732 6.530619 7.788826 27 C 4.968926 8.020775 11.039460 4.835797 6.609125 28 C 6.079665 9.992267 13.521483 7.446426 8.794555 29 C 6.287194 9.381900 12.256321 6.007726 7.764828 30 C 6.759471 10.288295 13.446803 7.222756 8.784598 31 C 8.190514 11.681156 14.707385 8.451164 10.022811 32 H 2.775305 2.360470 6.080008 3.304452 4.075757 33 H 3.334606 3.904131 7.419231 2.568588 2.075250 34 H 3.345898 2.317154 6.386585 3.352810 2.059628 35 H 4.387937 4.966734 6.945267 2.534297 5.202382 36 H 4.787617 3.925368 5.467883 3.116188 5.151501 37 H 3.827579 4.629694 7.092739 3.850181 5.928581 38 H 5.212944 4.584243 6.350785 0.972465 2.488918 39 H 6.458359 4.491678 4.493329 2.328565 3.847894 40 H 6.948926 2.570448 2.608363 5.836198 5.085217 41 H 8.352749 5.191101 2.597613 4.752798 5.392159 42 H 5.822791 3.152412 5.825097 4.845600 2.128041 43 H 2.452462 6.815578 11.105593 6.150844 6.683275 44 H 8.043900 6.190500 6.756429 4.633807 3.130097 45 H 4.439356 8.714702 12.667051 7.041140 8.081335 46 H 4.898135 7.387240 10.111250 3.882079 5.891319 47 H 6.780326 10.858665 14.518047 8.493223 9.731039 48 H 7.108237 9.845370 12.366728 6.148183 8.025944 6 7 8 9 10 6 N 0.000000 7 N 5.130206 0.000000 8 N 6.979868 2.254800 0.000000 9 N 7.612526 10.697637 12.767566 0.000000 10 C 3.203328 2.980936 4.424066 10.334122 0.000000 11 C 2.491409 4.471366 5.864631 10.046104 1.558379 12 C 3.550900 2.430184 3.603346 10.352914 1.548996 13 C 4.652132 3.361865 4.203272 11.780116 1.536037 14 C 3.034505 5.407020 6.926098 10.127839 2.553808 15 C 1.297412 4.929551 6.487560 8.869533 2.546973 16 C 5.509442 4.205277 4.389355 12.885677 2.574316 17 C 5.475697 3.644493 4.510117 12.167475 2.548399 18 C 1.379280 6.026976 7.802356 6.864839 4.411134 19 C 6.842319 5.099504 4.859802 14.184076 3.864225 20 C 6.815212 4.634870 4.968086 13.523719 3.842647 21 C 6.048919 2.199934 1.323592 12.300449 3.533914 22 C 2.314152 6.502272 7.984861 7.766183 4.791636 23 C 7.380612 5.253429 5.111351 14.449552 4.328439 24 C 2.458194 6.738531 8.669363 5.389346 5.515870 25 C 6.440601 1.321886 1.355359 11.802422 4.085027 26 C 3.736015 7.974089 9.820859 4.831785 6.818718 27 C 2.841274 6.461599 8.565973 4.832362 5.546697 28 C 4.873813 8.820739 10.747243 3.509321 7.911939 29 C 4.223875 7.475296 9.609393 3.509806 6.840853 30 C 5.069603 8.599284 10.651713 2.595181 7.922396 31 C 6.470750 9.730231 11.798302 1.159990 9.243871 32 H 3.327940 4.961093 5.978712 10.940099 2.140779 33 H 2.963438 2.720345 4.198942 9.367630 2.164664 34 H 3.990540 3.305011 3.917095 10.997080 2.197729 35 H 2.808305 5.334501 7.110452 9.346998 2.829892 36 H 4.068555 5.512303 6.830495 11.091496 2.771282 37 H 3.275038 6.411620 7.883651 10.194415 3.500352 38 H 3.769284 1.992707 4.082586 9.652333 1.934924 39 H 5.246851 3.540248 4.826736 11.463726 2.713361 40 H 7.577848 5.922273 5.387348 15.027103 4.725781 41 H 7.554694 5.218433 5.569662 13.929743 4.711382 42 H 6.374807 3.227741 2.152807 12.896470 3.924951 43 H 3.356706 7.350387 8.732240 7.730816 5.807796 44 H 7.161871 2.101101 2.150378 12.001134 4.923961 45 H 4.091010 8.430731 10.130923 5.633759 7.125978 46 H 2.472322 5.646548 7.817398 5.650042 4.744001 47 H 5.836491 9.801771 11.668823 3.492021 8.899844 48 H 4.856291 7.559793 9.748151 3.492520 7.153827 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528222 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900490 3.870882 2.495283 0.000000 16 C 3.167047 3.088358 1.393887 3.838208 4.492070 17 C 3.566957 3.638554 1.394847 3.628175 4.912570 18 C 3.672774 4.411372 5.890097 4.293256 2.217667 19 C 4.447830 4.387817 2.448940 4.861245 5.831794 20 C 4.744535 4.798096 2.438510 4.689344 6.168513 21 C 4.829742 2.528403 3.456380 6.032852 5.413939 22 C 3.915464 4.550938 6.181929 4.770541 2.436321 23 C 5.075481 5.073378 2.792502 5.193764 6.529324 24 C 4.940981 5.523139 7.020984 5.352680 3.585935 25 C 5.612396 3.475132 4.082721 6.531260 6.171737 26 C 6.160041 6.702652 8.326464 6.588475 4.722510 27 C 5.225779 5.709773 7.008747 5.442049 4.126386 28 C 7.353893 7.816240 9.424182 7.674015 5.972477 29 C 6.587160 6.980109 8.277210 6.709924 5.511082 30 C 7.538243 7.937839 9.403598 7.727620 6.302780 31 C 8.918949 9.261453 10.705323 9.041619 7.719889 32 H 1.093373 2.820524 2.635030 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184080 2.624485 34 H 2.746386 1.088996 2.863281 4.224671 3.072187 35 H 2.167524 4.191357 3.541632 1.090540 2.755536 36 H 2.171110 4.245545 2.704471 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726297 38 H 3.224457 2.424209 2.713717 3.780616 3.754823 39 H 3.754474 3.880304 2.130390 3.633509 4.938751 40 H 5.160774 5.067975 3.424295 5.641882 6.474511 41 H 5.625568 5.706121 3.422494 5.392031 7.024176 42 H 4.987899 2.864176 3.752753 6.272070 5.568969 43 H 4.950323 5.421562 7.181492 5.813797 3.495962 44 H 6.467541 4.458241 4.880702 7.254566 7.021166 45 H 6.338583 6.920417 8.607291 6.861697 4.845990 46 H 4.582735 5.062575 6.147624 4.727520 3.726322 47 H 8.289242 8.741994 10.415479 8.629908 6.866075 48 H 7.054309 7.379609 8.512989 7.064458 6.144265 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630501 6.796653 0.000000 19 C 1.383863 2.783039 7.992243 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512029 4.146751 6.838811 4.231518 4.779844 22 C 6.655488 7.280576 1.367523 8.010897 8.550739 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900463 7.769710 1.475712 9.253987 9.142553 25 C 4.684212 4.172527 7.311526 5.295700 4.835366 26 C 9.124040 9.134246 2.510026 10.489320 10.501494 27 C 8.073589 7.529095 2.484007 9.380068 8.907227 28 C 10.313300 10.122981 3.780484 11.671275 11.503096 29 C 9.392358 8.694617 3.763633 10.680618 10.061099 30 C 10.434858 9.928077 4.269694 11.759590 11.305320 31 C 11.782583 11.147449 5.704861 13.092299 12.514229 32 H 2.751668 3.850947 4.310082 3.981711 4.821164 33 H 4.138222 4.472346 3.619473 5.461280 5.724320 34 H 2.923705 4.160190 4.698453 4.202710 5.157792 35 H 4.564607 3.834064 4.109978 5.586497 4.990247 36 H 3.376040 3.006297 5.356500 4.162981 3.855162 37 H 4.557570 4.631624 4.321694 5.525999 5.585395 38 H 3.997469 2.872513 4.912980 5.045492 4.186857 39 H 3.350781 1.082977 6.587293 3.865980 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409944 41 H 3.839248 2.163307 8.901988 3.399854 1.083114 42 H 3.413249 4.633348 7.090277 4.059837 5.146840 43 H 7.572764 8.317646 2.212349 8.917909 9.574969 44 H 5.568685 4.711564 8.037498 6.063692 5.265600 45 H 9.261985 9.535339 2.740332 10.627871 10.875428 46 H 7.296607 6.558271 2.673216 8.560924 7.928048 47 H 11.252678 11.157998 4.654811 12.618308 12.535830 48 H 9.717676 8.765324 4.630806 10.952090 10.099495 21 22 23 24 25 21 C 0.000000 22 C 6.887650 0.000000 23 C 4.793460 8.844207 0.000000 24 C 7.842690 2.537909 9.783348 0.000000 25 C 2.091263 7.715982 5.337621 8.015534 0.000000 26 C 8.968337 3.031604 11.090590 1.400527 9.218738 27 C 7.911547 3.763486 9.721502 1.400276 7.722576 28 C 9.998741 4.411698 12.189115 2.421696 10.037681 29 C 9.059282 4.946482 10.951839 2.422008 8.677761 30 C 10.040660 5.207964 12.127607 2.794166 9.793331 31 C 11.272629 6.619177 13.399298 4.229356 10.873876 32 H 4.832715 4.221127 4.846492 5.693969 5.970459 33 H 3.238990 3.841478 6.110581 4.617091 3.884518 34 H 2.644548 4.518945 5.146548 5.956962 4.136226 35 H 6.343379 4.880553 5.735453 4.918462 6.513520 36 H 6.019930 5.791785 4.337649 6.413279 6.495698 37 H 6.910564 4.657059 5.955720 5.393452 7.551914 38 H 3.704744 5.656203 5.087457 5.588550 3.184610 39 H 4.596148 7.261506 3.369173 7.389675 4.183258 40 H 4.721934 8.516114 2.161383 9.973628 6.026176 41 H 5.584354 9.420550 2.144243 9.811919 5.309295 42 H 1.080325 6.935340 4.875558 8.213282 3.150623 43 H 7.626655 1.079884 9.814449 2.942688 8.520555 44 H 3.135518 8.553114 5.900925 8.605652 1.080409 45 H 9.184044 2.744602 11.344265 2.162193 9.659215 46 H 7.221787 4.025477 8.807199 2.146568 6.913676 47 H 10.898882 5.074869 13.184650 3.404355 11.000219 48 H 9.326660 5.884776 11.093082 3.404982 8.707193 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788794 1.385930 2.426237 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803864 6.149262 8.073753 7.527730 8.391017 33 H 5.757236 4.827900 6.831822 6.066462 6.965093 34 H 7.023120 6.362191 8.230358 7.672258 8.516998 35 H 6.212298 4.762088 7.163635 5.942652 7.048655 36 H 7.669800 6.422897 8.738831 7.661565 8.736418 37 H 6.492554 5.654573 7.606977 6.901204 7.786384 38 H 6.948019 5.177604 7.789640 6.253909 7.489196 39 H 8.782711 6.971053 9.663696 8.043912 9.336451 40 H 11.150948 10.207275 12.381634 11.535081 12.558643 41 H 11.193662 9.449164 12.122509 10.524417 11.819331 42 H 9.270598 8.448158 10.383196 9.653514 10.557818 43 H 2.929501 4.299343 4.257939 5.300051 5.282927 44 H 9.812604 8.162157 10.524264 8.998235 10.153044 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408168 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279462 3.311497 0.000000 34 H 9.881293 2.593542 1.778255 0.000000 35 H 8.298001 3.058455 4.283619 4.731034 0.000000 36 H 10.024110 2.492617 4.743879 4.530636 1.775885 37 H 9.105282 2.474386 4.898079 4.856640 1.774421 38 H 8.656187 4.034877 2.572568 3.479095 3.481420 39 H 10.486855 4.306813 4.508515 4.617312 3.519985 40 H 13.918064 4.511805 6.141405 4.678098 6.462059 41 H 12.964685 5.797137 6.571476 6.157618 5.546157 42 H 11.838031 4.756413 3.632103 2.540626 6.742262 43 H 6.622849 5.156465 4.671854 5.293194 5.938655 44 H 11.138412 6.907502 4.774781 5.187891 7.120399 45 H 4.583638 6.828268 6.011946 7.076025 6.644598 46 H 4.597384 5.589702 4.282906 5.827231 3.960458 47 H 2.675786 8.947621 7.746403 9.088384 8.163730 48 H 2.675810 8.059880 6.517214 8.175330 6.187936 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979981 4.815647 0.000000 39 H 3.152202 4.691203 2.393734 0.000000 40 H 4.970875 6.179648 6.022946 4.948342 0.000000 41 H 4.520046 6.286694 4.733832 2.493972 4.298048 42 H 6.246008 7.042923 4.522103 5.254210 4.318618 43 H 6.830374 5.623679 6.644688 8.319341 9.355847 44 H 7.183410 8.308059 3.708464 4.557880 6.825085 45 H 7.949751 6.655253 7.499990 9.294442 11.201734 46 H 5.631349 5.100060 4.219039 5.944182 9.440434 47 H 9.706785 8.492964 8.835908 10.724540 13.291409 48 H 7.931945 7.348885 6.309295 8.009169 11.863836 41 42 43 44 45 41 H 0.000000 42 H 6.042064 0.000000 43 H 10.463754 7.606378 0.000000 44 H 5.539901 4.166540 9.360672 0.000000 45 H 11.637185 9.364399 2.295300 10.334806 0.000000 46 H 8.426020 7.827648 4.765952 7.323187 4.294904 47 H 13.175535 11.236736 4.714731 11.497053 2.454855 48 H 10.459979 10.014468 6.315983 8.904456 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833759 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9416355763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8995182955 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 4.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3167 640. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3447 3026. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 3 cycles NFock= 3 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 0.000000550 -0.000003421 -0.000002266 2 9 0.000000378 -0.000002257 -0.000000372 3 9 -0.000000340 0.000001992 0.000000455 4 8 -0.000000282 0.000001617 0.000000605 5 7 0.000000224 -0.000000899 0.000003319 6 7 0.000000037 -0.000000423 -0.000001620 7 7 0.000000055 0.000000646 0.000004215 8 7 0.000000184 -0.000000824 0.000005553 9 7 -0.000000427 0.000001877 -0.000000530 10 6 -0.000000047 0.000000196 0.000000177 11 6 0.000000027 -0.000000396 -0.000001762 12 6 0.000000263 -0.000001280 0.000001512 13 6 -0.000000116 0.000000648 0.000000232 14 6 -0.000000265 0.000001161 -0.000003056 15 6 0.000000187 -0.000001224 -0.000001862 16 6 0.000000114 -0.000000562 -0.000000085 17 6 -0.000000381 0.000002385 0.000000618 18 6 0.000000223 -0.000001505 -0.000001783 19 6 0.000000045 -0.000000179 0.000000039 20 6 -0.000000481 0.000002865 0.000000655 21 6 0.000000389 -0.000001709 0.000004118 22 6 0.000000519 -0.000003239 -0.000002147 23 6 -0.000000275 0.000001553 0.000000400 24 6 0.000000114 -0.000000787 -0.000001544 25 6 -0.000000004 0.000000668 0.000005549 26 6 0.000000234 -0.000001738 -0.000002017 27 6 -0.000000182 0.000000865 -0.000000796 28 6 0.000000132 -0.000001107 -0.000001640 29 6 -0.000000401 0.000001575 -0.000000626 30 6 -0.000000230 0.000000573 -0.000000982 31 6 0.000000035 0.000001444 -0.000000890 32 1 0.000000198 -0.000001385 -0.000002158 33 1 0.000000294 -0.000001485 0.000001612 34 1 0.000000470 -0.000002543 0.000001069 35 1 -0.000000432 0.000002160 -0.000002706 36 1 -0.000000366 0.000001733 -0.000003031 37 1 -0.000000212 0.000000696 -0.000004412 38 1 -0.000000275 0.000001785 0.000001896 39 1 -0.000000565 0.000003391 0.000000791 40 1 0.000000199 -0.000001174 -0.000000192 41 1 -0.000000716 0.000004204 0.000000936 42 1 0.000000550 -0.000002858 0.000003701 43 1 0.000000707 -0.000004342 -0.000002309 44 1 -0.000000135 0.000001627 0.000006541 45 1 0.000000479 -0.000003030 -0.000002596 46 1 -0.000000282 0.000001626 -0.000000459 47 1 0.000000292 -0.000001804 -0.000002131 48 1 -0.000000486 0.000002886 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006541 RMS 0.000001800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000058 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= 1.64D-11 DEPred=-8.86D-12 R=-1.85D+00 Trust test=-1.85D+00 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00139 0.00310 0.00324 0.00556 0.00624 Eigenvalues --- 0.00860 0.00919 0.01263 0.01443 0.01506 Eigenvalues --- 0.01690 0.01849 0.01955 0.02097 0.02102 Eigenvalues --- 0.02149 0.02161 0.02173 0.02196 0.02204 Eigenvalues --- 0.02214 0.02217 0.02225 0.02243 0.02253 Eigenvalues --- 0.02262 0.02277 0.02289 0.02320 0.02475 Eigenvalues --- 0.02512 0.02670 0.02783 0.03224 0.03900 Eigenvalues --- 0.04936 0.05208 0.05269 0.05558 0.05612 Eigenvalues --- 0.05695 0.06006 0.06427 0.06525 0.07027 Eigenvalues --- 0.07596 0.08320 0.08526 0.09313 0.12418 Eigenvalues --- 0.14538 0.15275 0.15711 0.15946 0.15998 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16018 Eigenvalues --- 0.16031 0.16096 0.16167 0.16414 0.17103 Eigenvalues --- 0.17601 0.19426 0.20192 0.21965 0.22233 Eigenvalues --- 0.22767 0.22918 0.23324 0.23884 0.24104 Eigenvalues --- 0.24188 0.24722 0.24816 0.25009 0.25234 Eigenvalues --- 0.25385 0.25840 0.26031 0.26545 0.27359 Eigenvalues --- 0.28352 0.28993 0.29607 0.30671 0.31866 Eigenvalues --- 0.32469 0.32948 0.33775 0.34515 0.34522 Eigenvalues --- 0.34580 0.34641 0.34742 0.34910 0.35046 Eigenvalues --- 0.35476 0.35489 0.35559 0.35571 0.35648 Eigenvalues --- 0.35730 0.35789 0.36028 0.36067 0.36241 Eigenvalues --- 0.36419 0.40623 0.41433 0.42069 0.42643 Eigenvalues --- 0.42988 0.43579 0.44270 0.45766 0.46434 Eigenvalues --- 0.46695 0.46889 0.47546 0.47743 0.47951 Eigenvalues --- 0.48029 0.48991 0.49851 0.50159 0.52107 Eigenvalues --- 0.52506 0.53626 0.55029 0.56415 0.61240 Eigenvalues --- 0.64905 0.65417 1.29122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-9.23148653D-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: 0.49773 0.50227 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001245 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 -0.00000 0.00000 -0.00000 3.24196 R3 2.55541 0.00000 -0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 -0.00000 0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 -0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 -0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 -0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 0.00000 2.19206 R16 2.94491 -0.00000 -0.00000 -0.00000 -0.00000 2.94491 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 2.89532 -0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84880 -0.00000 -0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 -0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 -0.00000 0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 -0.00000 0.00000 0.00000 2.71212 A1 1.56198 -0.00000 -0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 -0.00000 -0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 -0.00000 -0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 0.00000 -0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 -0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 0.00000 -0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 -0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91077 0.00000 -0.00000 0.00000 0.00000 1.91077 A14 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 -0.00000 0.00000 -0.00000 1.96070 A17 1.85604 -0.00000 -0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 -0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 0.00000 -0.00000 0.00000 0.00000 1.90042 A25 1.94867 -0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 -0.00000 -0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 0.00000 -0.00000 0.00000 2.14468 A28 2.10705 0.00000 -0.00000 0.00000 0.00000 2.10705 A29 2.03143 0.00000 -0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 0.00000 -0.00000 -0.00000 -0.00000 1.91847 A33 1.90018 -0.00000 -0.00000 0.00000 0.00000 1.90018 A34 1.89799 -0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.516536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763100 -1.701479 2.596172 2 9 0 -3.549701 -0.999449 1.766628 3 9 0 -6.991883 -0.956786 -1.398872 4 8 0 -0.814833 0.236383 -1.265738 5 7 0 -2.119041 2.019098 0.700664 6 7 0 1.555732 -1.052752 0.249881 7 7 0 -1.848837 2.725745 -0.421607 8 7 0 -3.658628 3.572120 0.623586 9 7 0 8.633016 0.990543 -1.670417 10 6 0 -1.514119 -0.222411 -0.134653 11 6 0 -0.878737 -1.580929 0.288738 12 6 0 -1.367040 0.817478 1.003938 13 6 0 -2.998755 -0.433013 -0.467689 14 6 0 -0.818921 -2.561872 -0.886688 15 6 0 0.489458 -1.408507 0.897782 16 6 0 -3.943051 -0.805888 0.487398 17 6 0 -3.470905 -0.247649 -1.767040 18 6 0 2.658966 -0.984335 1.074870 19 6 0 -5.286156 -0.988172 0.208257 20 6 0 -4.810072 -0.419934 -2.100261 21 6 0 -3.203625 2.529726 1.300553 22 6 0 2.417506 -1.300487 2.383252 23 6 0 -5.695420 -0.787291 -1.100582 24 6 0 3.954004 -0.573999 0.498479 25 6 0 -2.799175 3.644570 -0.421923 26 6 0 5.152195 -0.726509 1.207390 27 6 0 3.990404 -0.017062 -0.785760 28 6 0 6.357604 -0.323750 0.655625 29 6 0 5.190421 0.387197 -1.349086 30 6 0 6.379642 0.236232 -0.627208 31 6 0 7.625826 0.653116 -1.204274 32 1 0 -1.530266 -1.997727 1.061560 33 1 0 -0.312868 1.081532 1.107320 34 1 0 -1.734982 0.429341 1.952559 35 1 0 -0.160237 -2.178832 -1.666877 36 1 0 -1.815051 -2.714613 -1.308695 37 1 0 -0.436398 -3.527114 -0.546859 38 1 0 -1.012598 1.183215 -1.366166 39 1 0 -2.758069 0.033015 -2.532501 40 1 0 -5.983074 -1.274477 0.985438 41 1 0 -5.163982 -0.273606 -3.113411 42 1 0 -3.612951 2.120585 2.212780 43 1 0 3.102413 -1.307315 3.218121 44 1 0 -2.866837 4.390557 -1.200517 45 1 0 5.152725 -1.174130 2.194943 46 1 0 3.064105 0.096996 -1.336078 47 1 0 7.280625 -0.446620 1.210523 48 1 0 5.210069 0.820076 -2.342781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447611 0.000000 3 F 8.755267 4.676626 0.000000 4 O 4.599949 4.266383 6.292640 0.000000 5 N 5.073696 3.506379 6.083463 2.957325 0.000000 6 N 2.560116 5.326237 8.705706 3.094923 4.810762 7 N 5.960665 4.643100 6.400547 2.824649 1.353460 8 N 7.159164 4.713560 5.975944 4.773244 2.188183 9 N 9.348066 12.813739 15.748120 9.486536 11.058331 10 C 3.851075 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107463 6.372451 2.392301 3.829913 12 C 3.663039 2.940566 6.368702 2.407079 1.449611 13 C 5.014759 2.369928 4.133583 2.419605 2.855135 14 C 3.920891 4.115630 6.398757 2.823814 5.019491 15 C 1.745062 4.151749 7.838950 3.014574 4.311798 16 C 5.234202 1.352264 3.588337 3.734376 3.369427 17 C 6.251244 3.613616 3.610499 2.745963 3.613205 18 C 2.534357 6.247103 9.962883 4.363012 5.655969 19 C 6.542511 2.333222 2.343790 4.864661 4.395083 20 C 7.399939 4.108187 2.353817 4.133899 4.586471 21 C 5.942780 3.576600 5.813223 4.189463 1.340496 22 C 1.715573 6.006530 10.146881 5.111273 5.867794 23 C 7.497614 3.587480 1.341089 4.989521 4.889867 24 C 3.981633 7.621994 11.115706 5.148882 6.606581 25 C 7.097813 5.188444 6.301245 4.033035 2.089245 26 C 4.705682 8.724118 12.422732 6.530616 7.788839 27 C 4.968926 8.020782 11.039457 4.835795 6.609140 28 C 6.079666 9.992276 13.521482 7.446424 8.794571 29 C 6.287194 9.381908 12.256317 6.007726 7.764845 30 C 6.759471 10.288304 13.446800 7.222755 8.784616 31 C 8.190514 11.681165 14.707381 8.451164 10.022831 32 H 2.775306 2.360465 6.080012 3.304452 4.075756 33 H 3.334597 3.904133 7.419230 2.568589 2.075250 34 H 3.345900 2.317157 6.386583 3.352810 2.059629 35 H 4.387938 4.966725 6.945258 2.534299 5.202383 36 H 4.787619 3.925354 5.467876 3.116193 5.151500 37 H 3.827582 4.629683 7.092736 3.850183 5.928581 38 H 5.212935 4.584246 6.350788 0.972465 2.488917 39 H 6.458359 4.491678 4.493329 2.328565 3.847888 40 H 6.948933 2.570448 2.608363 5.836198 5.085222 41 H 8.352752 5.191101 2.597613 4.752798 5.392155 42 H 5.822799 3.152406 5.825068 4.845592 2.128041 43 H 2.452462 6.815587 11.105598 6.150838 6.683278 44 H 8.043892 6.190510 6.756436 4.633804 3.130097 45 H 4.439356 8.714710 12.667053 7.041136 8.081346 46 H 4.898135 7.387246 10.111245 3.882079 5.891333 47 H 6.780326 10.858675 14.518047 8.493220 9.731056 48 H 7.108237 9.845378 12.366722 6.148183 8.025962 6 7 8 9 10 6 N 0.000000 7 N 5.130208 0.000000 8 N 6.979875 2.254800 0.000000 9 N 7.612526 10.697649 12.767596 0.000000 10 C 3.203330 2.980940 4.424060 10.334127 0.000000 11 C 2.491409 4.471368 5.864626 10.046103 1.558379 12 C 3.550909 2.430183 3.603345 10.352933 1.548996 13 C 4.652133 3.361872 4.203261 11.780117 1.536037 14 C 3.034503 5.407025 6.926089 10.127832 2.553808 15 C 1.297412 4.929549 6.487561 8.869533 2.546973 16 C 5.509444 4.205289 4.389350 12.885681 2.574316 17 C 5.475696 3.644498 4.510096 12.167471 2.548399 18 C 1.379280 6.026975 7.802367 6.864839 4.411135 19 C 6.842319 5.099516 4.859794 14.184078 3.864225 20 C 6.815210 4.634878 4.968064 13.523713 3.842647 21 C 6.048929 2.199934 1.323592 12.300480 3.533907 22 C 2.314152 6.502266 7.984869 7.766184 4.791636 23 C 7.380612 5.253440 5.111334 14.449550 4.328439 24 C 2.458194 6.738534 8.669379 5.389346 5.515872 25 C 6.440604 1.321886 1.355359 11.802440 4.085025 26 C 3.736015 7.974092 9.820878 4.831785 6.818720 27 C 2.841274 6.461605 8.565990 4.832362 5.546701 28 C 4.873812 8.820744 10.747266 3.509321 7.911943 29 C 4.223875 7.475304 9.609414 3.509806 6.840858 30 C 5.069603 8.599292 10.651737 2.595181 7.922401 31 C 6.470749 9.730241 11.798329 1.159990 9.243876 32 H 3.327940 4.961094 5.978707 10.940098 2.140779 33 H 2.963450 2.720341 4.198945 9.367653 2.164664 34 H 3.990552 3.305011 3.917096 10.997103 2.197729 35 H 2.808303 5.334505 7.110444 9.346991 2.829892 36 H 4.068553 5.512310 6.830483 11.091489 2.771282 37 H 3.275033 6.411624 7.883643 10.194404 3.500352 38 H 3.769281 1.992708 4.082580 9.652334 1.934924 39 H 5.246848 3.540250 4.826713 11.463719 2.713361 40 H 7.577850 5.922286 5.387345 15.027108 4.725781 41 H 7.554691 5.218439 5.569636 13.929733 4.711382 42 H 6.374819 3.227741 2.152807 12.896507 3.924941 43 H 3.356706 7.350379 8.732249 7.730816 5.807795 44 H 7.161871 2.101101 2.150378 12.001146 4.923960 45 H 4.091009 8.430731 10.130942 5.633759 7.125980 46 H 2.472322 5.646555 7.817411 5.650042 4.744004 47 H 5.836491 9.801776 11.668848 3.492021 8.899848 48 H 4.856291 7.559804 9.748172 3.492520 7.153832 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528222 0.000000 14 C 1.532140 3.910870 3.075594 0.000000 15 C 1.507521 2.900493 3.870883 2.495283 0.000000 16 C 3.167046 3.088359 1.393887 3.838201 4.492071 17 C 3.566959 3.638552 1.394847 3.628177 4.912570 18 C 3.672774 4.411381 5.890098 4.293254 2.217667 19 C 4.447829 4.387818 2.448940 4.861237 5.831796 20 C 4.744537 4.798094 2.438510 4.689344 6.168514 21 C 4.829737 2.528403 3.456367 6.032844 5.413942 22 C 3.915464 4.550942 6.181931 4.770541 2.436321 23 C 5.075482 5.073378 2.792502 5.193759 6.529325 24 C 4.940980 5.523152 7.020985 5.352676 3.585935 25 C 5.612394 3.475132 4.082720 6.531258 6.171736 26 C 6.160040 6.702665 8.326466 6.588471 4.722510 27 C 5.225779 5.709788 7.008747 5.442045 4.126386 28 C 7.353892 7.816255 9.424183 7.674010 5.972476 29 C 6.587159 6.980126 8.277211 6.709919 5.511082 30 C 7.538242 7.937856 9.403599 7.727614 6.302780 31 C 8.918948 9.261471 10.705324 9.041613 7.719889 32 H 1.093373 2.820521 2.635032 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184083 2.624486 34 H 2.746387 1.088996 2.863281 4.224670 3.072193 35 H 2.167524 4.191359 3.541627 1.090540 2.755536 36 H 2.171110 4.245544 2.704468 1.092564 3.447494 37 H 2.163683 4.706011 4.018135 1.092475 2.726296 38 H 3.224457 2.424208 2.713720 3.780619 3.754818 39 H 3.754477 3.880302 2.130390 3.633515 4.938751 40 H 5.160772 5.067977 3.424295 5.641872 6.474513 41 H 5.625570 5.706119 3.422494 5.392032 7.024177 42 H 4.987892 2.864176 3.752734 6.272057 5.568974 43 H 4.950323 5.421565 7.181494 5.813796 3.495962 44 H 6.467540 4.458241 4.880704 7.254565 7.021163 45 H 6.338583 6.920428 8.607293 6.861693 4.845990 46 H 4.582735 5.062589 6.147624 4.727517 3.726322 47 H 8.289241 8.742009 10.415481 8.629903 6.866075 48 H 7.054309 7.379626 8.512990 7.064453 6.144265 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630505 6.796652 0.000000 19 C 1.383863 2.783039 7.992246 0.000000 20 C 2.756205 1.390714 8.135511 2.424625 0.000000 21 C 3.512021 4.146731 6.838825 4.231507 4.779823 22 C 6.655493 7.280576 1.367523 8.010902 8.550740 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900467 7.769708 1.475712 9.253990 9.142550 25 C 4.684217 4.172521 7.311529 5.295705 4.835361 26 C 9.124045 9.134244 2.510026 10.489324 10.501491 27 C 8.073592 7.529092 2.484007 9.380069 8.907222 28 C 10.313305 10.122978 3.780484 11.671278 11.503093 29 C 9.392361 8.694613 3.763632 10.680619 10.061093 30 C 10.434862 9.928073 4.269693 11.759592 11.305315 31 C 11.782588 11.147445 5.704861 13.092301 12.514224 32 H 2.751668 3.850952 4.310082 3.981713 4.821169 33 H 4.138223 4.472345 3.619482 5.461280 5.724319 34 H 2.923705 4.160188 4.698467 4.202710 5.157790 35 H 4.564599 3.834061 4.109976 5.586488 4.990242 36 H 3.376028 3.006300 5.356498 4.162969 3.855162 37 H 4.557563 4.631627 4.321690 5.525992 5.585396 38 H 3.997472 2.872516 4.912974 5.045495 4.186859 39 H 3.350781 1.082977 6.587290 3.865980 2.145394 40 H 2.151584 3.865424 8.647372 1.082440 3.409944 41 H 3.839248 2.163307 8.901986 3.399854 1.083114 42 H 3.413231 4.633323 7.090296 4.059815 5.146811 43 H 7.572770 8.317646 2.212349 8.917916 9.574970 44 H 5.568692 4.711561 8.037496 6.063701 5.265599 45 H 9.261989 9.535338 2.740332 10.627875 10.875427 46 H 7.296609 6.558267 2.673216 8.560924 7.928042 47 H 11.252683 11.157996 4.654811 12.618312 12.535827 48 H 9.717678 8.765319 4.630806 10.952091 10.099488 21 22 23 24 25 21 C 0.000000 22 C 6.887662 0.000000 23 C 4.793443 8.844210 0.000000 24 C 7.842709 2.537909 9.783348 0.000000 25 C 2.091263 7.715981 5.337621 8.015541 0.000000 26 C 8.968360 3.031605 11.090591 1.400527 9.218746 27 C 7.911566 3.763486 9.721500 1.400276 7.722585 28 C 9.998767 4.411698 12.189115 2.421696 10.037693 29 C 9.059306 4.946482 10.951836 2.422008 8.677774 30 C 10.040686 5.207964 12.127605 2.794166 9.793345 31 C 11.272658 6.619177 13.399296 4.229356 10.873892 32 H 4.832709 4.221128 4.846496 5.693969 5.970457 33 H 3.238994 3.841479 6.110581 4.617106 3.884517 34 H 2.644550 4.518955 5.146546 5.956979 4.136227 35 H 6.343372 4.880552 5.735445 4.918458 6.513518 36 H 6.019917 5.791785 4.337643 6.413276 6.495696 37 H 6.910556 4.657058 5.955717 5.393445 7.551912 38 H 3.704738 5.656194 5.087460 5.588546 3.184607 39 H 4.596128 7.261504 3.369173 7.389671 4.183247 40 H 4.721927 8.516121 2.161383 9.973632 6.026184 41 H 5.584331 9.420550 2.144243 9.811915 5.309286 42 H 1.080325 6.935359 4.875530 8.213308 3.150623 43 H 7.626668 1.079884 9.814453 2.942688 8.520554 44 H 3.135518 8.553109 5.900931 8.605654 1.080409 45 H 9.184065 2.744603 11.344266 2.162193 9.659222 46 H 7.221803 4.025477 8.807196 2.146568 6.913683 47 H 10.898910 5.074870 13.184651 3.404355 11.000231 48 H 9.326683 5.884775 11.093078 3.404982 8.707207 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803863 6.149262 8.073752 7.527730 8.391016 33 H 5.757251 4.827920 6.831840 6.066483 6.965114 34 H 7.023138 6.362210 8.230378 7.672277 8.517019 35 H 6.212293 4.762084 7.163630 5.942646 7.048649 36 H 7.669796 6.422893 8.738826 7.661560 8.736413 37 H 6.492546 5.654566 7.606968 6.901195 7.786374 38 H 6.948016 5.177603 7.789638 6.253910 7.489196 39 H 8.782707 6.971047 9.663691 8.043905 9.336445 40 H 11.150953 10.207277 12.381639 11.535084 12.558647 41 H 11.193658 9.449157 12.122504 10.524409 11.819323 42 H 9.270628 8.448182 10.383230 9.653542 10.557852 43 H 2.929502 4.299343 4.257940 5.300050 5.282928 44 H 9.812607 8.162162 10.524270 8.998243 10.153053 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279485 3.311493 0.000000 34 H 9.881315 2.593538 1.778255 0.000000 35 H 8.297994 3.058455 4.283624 4.731036 0.000000 36 H 10.024105 2.492617 4.743880 4.530632 1.775885 37 H 9.105272 2.474386 4.898080 4.856639 1.774421 38 H 8.656188 4.034876 2.572566 3.479095 3.481423 39 H 10.486848 4.306819 4.508514 4.617309 3.519987 40 H 13.918068 4.511805 6.141407 4.678099 6.462048 41 H 12.964676 5.797143 6.571475 6.157615 5.546153 42 H 11.838067 4.756403 3.632110 2.540628 6.742251 43 H 6.622850 5.156466 4.671853 5.293204 5.938655 44 H 11.138423 6.907502 4.774780 5.187892 7.120397 45 H 4.583638 6.828267 6.011958 7.076042 6.644595 46 H 4.597384 5.589703 4.282926 5.827248 3.960454 47 H 2.675786 8.947621 7.746420 9.088404 8.163725 48 H 2.675810 8.059880 6.517237 8.175350 6.187930 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979987 4.815649 0.000000 39 H 3.152213 4.691210 2.393734 0.000000 40 H 4.970860 6.179638 6.022950 4.948342 0.000000 41 H 4.520050 6.286697 4.733834 2.493972 4.298048 42 H 6.245988 7.042911 4.522096 5.254185 4.318599 43 H 6.830374 5.623679 6.644678 8.319338 9.355856 44 H 7.183411 8.308058 3.708461 4.557870 6.825097 45 H 7.949747 6.655246 7.499986 9.294438 11.201741 46 H 5.631346 5.100055 4.219039 5.944176 9.440436 47 H 9.706780 8.492954 8.835906 10.724535 13.291415 48 H 7.931940 7.348876 6.309297 8.009162 11.863838 41 42 43 44 45 41 H 0.000000 42 H 6.042033 0.000000 43 H 10.463754 7.606400 0.000000 44 H 5.539897 4.166540 9.360666 0.000000 45 H 11.637182 9.364429 2.295301 10.334808 0.000000 46 H 8.426012 7.827668 4.765951 7.323191 4.294904 47 H 13.175530 11.236772 4.714732 11.497060 2.454855 48 H 10.459969 10.014496 6.315983 8.904466 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627194 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9415260657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8994087630 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 3447 3026. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000543 -0.000003473 -0.000002307 2 9 0.000000390 -0.000002236 -0.000000346 3 9 -0.000000336 0.000002007 0.000000469 4 8 -0.000000308 0.000001654 0.000000639 5 7 0.000000120 -0.000000885 0.000003150 6 7 -0.000000008 -0.000000416 -0.000001570 7 7 -0.000000154 0.000000398 0.000003930 8 7 0.000000383 -0.000000709 0.000005724 9 7 -0.000000362 0.000001947 -0.000000532 10 6 0.000000018 0.000000139 0.000000194 11 6 0.000000016 -0.000000354 -0.000001791 12 6 0.000000294 -0.000001351 0.000001492 13 6 -0.000000111 0.000000688 0.000000195 14 6 -0.000000266 0.000001153 -0.000003084 15 6 0.000000209 -0.000001209 -0.000001857 16 6 0.000000131 -0.000000560 -0.000000007 17 6 -0.000000399 0.000002376 0.000000583 18 6 0.000000209 -0.000001492 -0.000001761 19 6 -0.000000040 -0.000000129 -0.000000023 20 6 -0.000000468 0.000002832 0.000000676 21 6 0.000000439 -0.000001556 0.000004299 22 6 0.000000542 -0.000003266 -0.000002136 23 6 -0.000000252 0.000001573 0.000000401 24 6 0.000000128 -0.000000828 -0.000001548 25 6 0.000000033 0.000000582 0.000005589 26 6 0.000000286 -0.000001760 -0.000002052 27 6 -0.000000162 0.000000914 -0.000000847 28 6 0.000000104 -0.000001039 -0.000001846 29 6 -0.000000200 0.000001580 -0.000000478 30 6 -0.000000079 0.000000659 -0.000001058 31 6 -0.000000339 0.000001286 -0.000000740 32 1 0.000000195 -0.000001405 -0.000002139 33 1 0.000000303 -0.000001461 0.000001622 34 1 0.000000448 -0.000002541 0.000001075 35 1 -0.000000436 0.000002159 -0.000002692 36 1 -0.000000368 0.000001726 -0.000003035 37 1 -0.000000205 0.000000696 -0.000004423 38 1 -0.000000273 0.000001798 0.000001892 39 1 -0.000000571 0.000003335 0.000000781 40 1 0.000000206 -0.000001145 -0.000000181 41 1 -0.000000706 0.000004183 0.000000940 42 1 0.000000578 -0.000002802 0.000003736 43 1 0.000000714 -0.000004336 -0.000002309 44 1 -0.000000167 0.000001612 0.000006521 45 1 0.000000473 -0.000003072 -0.000002575 46 1 -0.000000307 0.000001633 -0.000000459 47 1 0.000000269 -0.000001819 -0.000002126 48 1 -0.000000511 0.000002913 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006521 RMS 0.000001800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000082 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= -2.41D-11 DEPred=-1.52D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00165 0.00298 0.00376 0.00495 0.00664 Eigenvalues --- 0.00855 0.00929 0.01151 0.01436 0.01509 Eigenvalues --- 0.01710 0.01867 0.01960 0.02098 0.02102 Eigenvalues --- 0.02145 0.02158 0.02169 0.02196 0.02205 Eigenvalues --- 0.02214 0.02218 0.02231 0.02243 0.02252 Eigenvalues --- 0.02265 0.02277 0.02289 0.02321 0.02464 Eigenvalues --- 0.02510 0.02690 0.02852 0.03240 0.03910 Eigenvalues --- 0.04956 0.05130 0.05270 0.05547 0.05612 Eigenvalues --- 0.05689 0.06037 0.06429 0.06532 0.06945 Eigenvalues --- 0.07615 0.08311 0.08428 0.09313 0.12336 Eigenvalues --- 0.14714 0.15114 0.15606 0.15932 0.15985 Eigenvalues --- 0.16001 0.16001 0.16004 0.16006 0.16007 Eigenvalues --- 0.16030 0.16095 0.16141 0.16409 0.17108 Eigenvalues --- 0.17696 0.19464 0.19791 0.21977 0.22236 Eigenvalues --- 0.22811 0.23027 0.23380 0.23936 0.24071 Eigenvalues --- 0.24197 0.24762 0.24830 0.24991 0.25184 Eigenvalues --- 0.25440 0.25858 0.25923 0.26593 0.27341 Eigenvalues --- 0.28332 0.28957 0.29589 0.30442 0.31874 Eigenvalues --- 0.32539 0.32649 0.33438 0.34423 0.34517 Eigenvalues --- 0.34535 0.34598 0.34681 0.34861 0.35069 Eigenvalues --- 0.35409 0.35490 0.35536 0.35580 0.35661 Eigenvalues --- 0.35744 0.35795 0.36023 0.36062 0.36229 Eigenvalues --- 0.36320 0.40375 0.41270 0.42058 0.42642 Eigenvalues --- 0.42969 0.43542 0.44409 0.45857 0.46329 Eigenvalues --- 0.46528 0.46834 0.47496 0.47737 0.47872 Eigenvalues --- 0.47976 0.49076 0.49906 0.50353 0.51988 Eigenvalues --- 0.52504 0.53630 0.54942 0.56383 0.61066 Eigenvalues --- 0.64468 0.65082 1.28708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.69999961D-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: 0.53170 0.46830 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001677 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 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 -0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 -0.00000 0.00000 -0.00000 2.53317 R10 2.45175 0.00000 -0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.583551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763095 -1.701494 2.596163 2 9 0 -3.549697 -0.999431 1.766631 3 9 0 -6.991889 -0.956776 -1.398857 4 8 0 -0.814836 0.236376 -1.265750 5 7 0 -2.119032 2.019095 0.700660 6 7 0 1.555730 -1.052758 0.249875 7 7 0 -1.848846 2.725735 -0.421620 8 7 0 -3.658609 3.572128 0.623608 9 7 0 8.633013 0.990564 -1.670399 10 6 0 -1.514119 -0.222415 -0.134662 11 6 0 -0.878738 -1.580936 0.288726 12 6 0 -1.367029 0.817473 1.003927 13 6 0 -2.998757 -0.433013 -0.467691 14 6 0 -0.818922 -2.561875 -0.886702 15 6 0 0.489456 -1.408517 0.897773 16 6 0 -3.943051 -0.805877 0.487402 17 6 0 -3.470910 -0.247658 -1.767042 18 6 0 2.658963 -0.984342 1.074867 19 6 0 -5.286157 -0.988157 0.208267 20 6 0 -4.810079 -0.419939 -2.100257 21 6 0 -3.203599 2.529734 1.300570 22 6 0 2.417501 -1.300499 2.383247 23 6 0 -5.695425 -0.787284 -1.100573 24 6 0 3.954002 -0.574001 0.498480 25 6 0 -2.799177 3.644567 -0.421920 26 6 0 5.152189 -0.726491 1.207402 27 6 0 3.990406 -0.017078 -0.785765 28 6 0 6.357598 -0.323727 0.655640 29 6 0 5.190423 0.387186 -1.349087 30 6 0 6.379640 0.236240 -0.627199 31 6 0 7.625824 0.653131 -1.204260 32 1 0 -1.530269 -1.997734 1.061547 33 1 0 -0.312856 1.081526 1.107301 34 1 0 -1.734964 0.429337 1.952551 35 1 0 -0.160235 -2.178835 -1.666888 36 1 0 -1.815052 -2.714612 -1.308713 37 1 0 -0.436403 -3.527119 -0.546875 38 1 0 -1.012607 1.183207 -1.366183 39 1 0 -2.758075 0.032998 -2.532508 40 1 0 -5.983075 -1.274453 0.985452 41 1 0 -5.163992 -0.273618 -3.113407 42 1 0 -3.612909 2.120599 2.212807 43 1 0 3.102406 -1.307330 3.218118 44 1 0 -2.866849 4.390552 -1.200515 45 1 0 5.152716 -1.174100 2.194960 46 1 0 3.064109 0.096965 -1.336091 47 1 0 7.280616 -0.446582 1.210547 48 1 0 5.210073 0.820054 -2.342787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447605 0.000000 3 F 8.755260 4.676625 0.000000 4 O 4.599954 4.266382 6.292640 0.000000 5 N 5.073694 3.506365 6.083462 2.957327 0.000000 6 N 2.560116 5.326235 8.705707 3.094927 4.810756 7 N 5.960672 4.643081 6.400529 2.824649 1.353460 8 N 7.159157 4.713547 5.975960 4.773254 2.188183 9 N 9.348066 12.813730 15.748125 9.486538 11.058313 10 C 3.851076 2.891756 5.669519 1.406714 2.467398 11 C 2.834504 3.107470 6.372451 2.392301 3.829914 12 C 3.663037 2.940561 6.368703 2.407078 1.449611 13 C 5.014756 2.369928 4.133583 2.419605 2.855135 14 C 3.920890 4.115646 6.398763 2.823810 5.019491 15 C 1.745062 4.151749 7.838948 3.014578 4.311796 16 C 5.234196 1.352264 3.588337 3.734376 3.369420 17 C 6.251240 3.613616 3.610499 2.745963 3.613211 18 C 2.534357 6.247097 9.962882 4.363017 5.655961 19 C 6.542503 2.333222 2.343790 4.864660 4.395077 20 C 7.399933 4.108187 2.353817 4.133899 4.586476 21 C 5.942770 3.576591 5.813243 4.189472 1.340496 22 C 1.715573 6.006522 10.146875 5.111278 5.867788 23 C 7.497608 3.587481 1.341089 4.989521 4.889866 24 C 3.981633 7.621987 11.115707 5.148886 6.606570 25 C 7.097815 5.188426 6.301238 4.033042 2.089245 26 C 4.705681 8.724107 12.422731 6.530619 7.788818 27 C 4.968927 8.020779 11.039462 4.835801 6.609137 28 C 6.079665 9.992265 13.521483 7.446426 8.794549 29 C 6.287195 9.381903 12.256322 6.007730 7.764838 30 C 6.759471 10.288296 13.446804 7.222758 8.784600 31 C 8.190514 11.681156 14.707386 8.451166 10.022814 32 H 2.775306 2.360474 6.080006 3.304452 4.075757 33 H 3.334604 3.904131 7.419231 2.568586 2.075250 34 H 3.345890 2.317153 6.386588 3.352810 2.059628 35 H 4.387937 4.966739 6.945270 2.534297 5.202383 36 H 4.787619 3.925376 5.467885 3.116185 5.151501 37 H 3.827582 4.629699 7.092739 3.850181 5.928581 38 H 5.212945 4.584240 6.350780 0.972465 2.488920 39 H 6.458356 4.491678 4.493329 2.328565 3.847899 40 H 6.948925 2.570449 2.608362 5.836198 5.085213 41 H 8.352747 5.191101 2.597614 4.752798 5.392163 42 H 5.822780 3.152405 5.825106 4.845603 2.128041 43 H 2.452462 6.815576 11.105590 6.150844 6.683271 44 H 8.043897 6.190489 6.756420 4.633809 3.130097 45 H 4.439356 8.714698 12.667051 7.041138 8.081321 46 H 4.898137 7.387245 10.111252 3.882087 5.891340 47 H 6.780325 10.858662 14.518047 8.493222 9.731029 48 H 7.108238 9.845375 12.366730 6.148188 8.025961 6 7 8 9 10 6 N 0.000000 7 N 5.130210 0.000000 8 N 6.979870 2.254800 0.000000 9 N 7.612526 10.697646 12.767573 0.000000 10 C 3.203328 2.980935 4.424067 10.334123 0.000000 11 C 2.491409 4.471366 5.864630 10.046104 1.558379 12 C 3.550899 2.430184 3.603346 10.352914 1.548996 13 C 4.652133 3.361861 4.203272 11.780117 1.536037 14 C 3.034504 5.407020 6.926099 10.127837 2.553808 15 C 1.297412 4.929553 6.487559 8.869534 2.546973 16 C 5.509443 4.205271 4.389349 12.885678 2.574316 17 C 5.475697 3.644492 4.510122 12.167477 2.548398 18 C 1.379280 6.026979 7.802356 6.864839 4.411134 19 C 6.842319 5.099496 4.859797 14.184077 3.864225 20 C 6.815212 4.634867 4.968091 13.523721 3.842647 21 C 6.048919 2.199934 1.323592 12.300451 3.533915 22 C 2.314152 6.502273 7.984856 7.766184 4.791635 23 C 7.380613 5.253423 5.111350 14.449554 4.328439 24 C 2.458194 6.738537 8.669364 5.389346 5.515870 25 C 6.440605 1.321886 1.355359 11.802432 4.085027 26 C 3.736017 7.974087 9.820850 4.831785 6.818716 27 C 2.841273 6.461616 8.565988 4.832362 5.546700 28 C 4.873814 8.820738 10.747237 3.509321 7.911938 29 C 4.223874 7.475313 9.609409 3.509806 6.840856 30 C 5.069603 8.599292 10.651718 2.595181 7.922397 31 C 6.470750 9.730240 11.798307 1.159990 9.243872 32 H 3.327940 4.961092 5.978711 10.940099 2.140779 33 H 2.963438 2.720347 4.198942 9.367629 2.164663 34 H 3.990537 3.305011 3.917095 10.997077 2.197729 35 H 2.808303 5.334502 7.110455 9.346995 2.829893 36 H 4.068553 5.512300 6.830495 11.091493 2.771281 37 H 3.275037 6.411620 7.883651 10.194414 3.500352 38 H 3.769289 1.992709 4.082590 9.652339 1.934923 39 H 5.246851 3.540251 4.826745 11.463728 2.713361 40 H 7.577850 5.922264 5.387339 15.027105 4.725781 41 H 7.554694 5.218432 5.569670 13.929745 4.711382 42 H 6.374804 3.227741 2.152807 12.896468 3.924952 43 H 3.356706 7.350387 8.732234 7.730817 5.807794 44 H 7.161876 2.101101 2.150378 12.001148 4.923960 45 H 4.091012 8.430722 10.130906 5.633759 7.125975 46 H 2.472319 5.646575 7.817424 5.650042 4.744007 47 H 5.836493 9.801766 11.668811 3.492021 8.899842 48 H 4.856289 7.559817 9.748175 3.492521 7.153832 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528223 0.000000 14 C 1.532140 3.910869 3.075598 0.000000 15 C 1.507521 2.900489 3.870882 2.495283 0.000000 16 C 3.167049 3.088357 1.393887 3.838212 4.492070 17 C 3.566955 3.638556 1.394847 3.628173 4.912569 18 C 3.672774 4.411370 5.890096 4.293256 2.217667 19 C 4.447831 4.387817 2.448940 4.861249 5.831794 20 C 4.744533 4.798098 2.438510 4.689343 6.168512 21 C 4.829742 2.528403 3.456382 6.032853 5.413937 22 C 3.915463 4.550934 6.181927 4.770542 2.436321 23 C 5.075481 5.073379 2.792502 5.193765 6.529324 24 C 4.940981 5.523138 7.020984 5.352679 3.585935 25 C 5.612395 3.475132 4.082718 6.531260 6.171738 26 C 6.160042 6.702644 8.326463 6.588480 4.722511 27 C 5.225777 5.709780 7.008749 5.442041 4.126385 28 C 7.353894 7.816233 9.424181 7.674018 5.972477 29 C 6.587158 6.980115 8.277212 6.709917 5.511082 30 C 7.538242 7.937839 9.403598 7.727618 6.302780 31 C 8.918948 9.261453 10.705324 9.041617 7.719889 32 H 1.093373 2.820525 2.635028 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184080 2.624485 34 H 2.746386 1.088996 2.863284 4.224671 3.072183 35 H 2.167524 4.191357 3.541635 1.090540 2.755535 36 H 2.171110 4.245545 2.704472 1.092564 3.447494 37 H 2.163682 4.706011 4.018137 1.092475 2.726297 38 H 3.224458 2.424211 2.713714 3.780615 3.754826 39 H 3.754471 3.880307 2.130390 3.633505 4.938749 40 H 5.160776 5.067975 3.424295 5.641887 6.474512 41 H 5.625566 5.706124 3.422494 5.392028 7.024175 42 H 4.987899 2.864175 3.752757 6.272072 5.568965 43 H 4.950323 5.421557 7.181490 5.813798 3.495962 44 H 6.467541 4.458241 4.880698 7.254565 7.021168 45 H 6.338586 6.920405 8.607289 6.861706 4.845992 46 H 4.582731 5.062589 6.147628 4.727505 3.726320 47 H 8.289244 8.741984 10.415477 8.629914 6.866076 48 H 7.054306 7.379619 8.512993 7.064447 6.144264 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630501 6.796653 0.000000 19 C 1.383863 2.783039 7.992243 0.000000 20 C 2.756205 1.390715 8.135511 2.424625 0.000000 21 C 3.512026 4.146758 6.838808 4.231517 4.779851 22 C 6.655486 7.280574 1.367523 8.010896 8.550737 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900464 7.769711 1.475712 9.253988 9.142553 25 C 4.684204 4.172529 7.311529 5.295691 4.835366 26 C 9.124039 9.134245 2.510026 10.489319 10.501494 27 C 8.073592 7.529097 2.484007 9.380070 8.907228 28 C 10.313299 10.122981 3.780484 11.671274 11.503097 29 C 9.392360 8.694619 3.763633 10.680620 10.061100 30 C 10.434859 9.928078 4.269694 11.759591 11.305321 31 C 11.782584 11.147450 5.704861 13.092300 12.514231 32 H 2.751669 3.850944 4.310082 3.981712 4.821161 33 H 4.138222 4.472347 3.619471 5.461280 5.724321 34 H 2.923707 4.160193 4.698448 4.202712 5.157796 35 H 4.564612 3.834064 4.109976 5.586502 4.990248 36 H 3.376045 3.006293 5.356500 4.162985 3.855159 37 H 4.557573 4.631621 4.321695 5.526001 5.585393 38 H 3.997466 2.872510 4.912984 5.045487 4.186853 39 H 3.350781 1.082977 6.587293 3.865980 2.145394 40 H 2.151584 3.865424 8.647368 1.082440 3.409943 41 H 3.839248 2.163307 8.901987 3.399854 1.083114 42 H 3.413250 4.633357 7.090271 4.059841 5.146851 43 H 7.572762 8.317644 2.212349 8.917907 9.574967 44 H 5.568675 4.711563 8.037502 6.063681 5.265596 45 H 9.261982 9.535338 2.740332 10.627869 10.875428 46 H 7.296612 6.558274 2.673216 8.560927 7.928050 47 H 11.252676 11.157998 4.654812 12.618306 12.535830 48 H 9.717680 8.765327 4.630806 10.952094 10.099498 21 22 23 24 25 21 C 0.000000 22 C 6.887643 0.000000 23 C 4.793464 8.844205 0.000000 24 C 7.842688 2.537909 9.783348 0.000000 25 C 2.091263 7.715981 5.337615 8.015540 0.000000 26 C 8.968326 3.031603 11.090590 1.400527 9.218734 27 C 7.911557 3.763488 9.721504 1.400276 7.722594 28 C 9.998732 4.411697 12.189115 2.421696 10.037680 29 C 9.059293 4.946483 10.951841 2.422008 8.677780 30 C 10.040660 5.207965 12.127608 2.794166 9.793340 31 C 11.272631 6.619177 13.399300 4.229356 10.873886 32 H 4.832714 4.221127 4.846491 5.693969 5.970457 33 H 3.238989 3.841475 6.110582 4.617089 3.884519 34 H 2.644548 4.518938 5.146551 5.956958 4.136226 35 H 6.343382 4.880552 5.735457 4.918460 6.513523 36 H 6.019932 5.791786 4.337651 6.413278 6.495696 37 H 6.910564 4.657061 5.955720 5.393452 7.551914 38 H 3.704747 5.656205 5.087452 5.588555 3.184613 39 H 4.596157 7.261504 3.369173 7.389676 4.183265 40 H 4.721930 8.516113 2.161382 9.973628 6.026165 41 H 5.584363 9.420548 2.144243 9.811919 5.309296 42 H 1.080325 6.935330 4.875566 8.213277 3.150622 43 H 7.626647 1.079884 9.814447 2.942689 8.520554 44 H 3.135517 8.553114 5.900917 8.605660 1.080409 45 H 9.184025 2.744600 11.344264 2.162193 9.659203 46 H 7.221808 4.025479 8.807202 2.146568 6.913705 47 H 10.898867 5.074868 13.184650 3.404355 11.000212 48 H 9.326678 5.884777 11.093085 3.404982 8.707221 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803865 6.149261 8.073754 7.527729 8.391017 33 H 5.757227 4.827908 6.831814 6.066468 6.965091 34 H 7.023110 6.362195 8.230349 7.672260 8.516995 35 H 6.212301 4.762078 7.163637 5.942642 7.048652 36 H 7.669804 6.422889 8.738833 7.661557 8.736416 37 H 6.492562 5.654564 7.606984 6.901195 7.786383 38 H 6.948021 5.177616 7.789643 6.253920 7.489203 39 H 8.782711 6.971055 9.663696 8.043914 9.336452 40 H 11.150947 10.207277 12.381633 11.535084 12.558644 41 H 11.193662 9.449165 12.122510 10.524418 11.819332 42 H 9.270583 8.448165 10.383184 9.653520 10.557815 43 H 2.929499 4.299346 4.257938 5.300053 5.282928 44 H 9.812603 8.162179 10.524265 8.998258 10.153056 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279461 3.311500 0.000000 34 H 9.881290 2.593543 1.778255 0.000000 35 H 8.297997 3.058455 4.283617 4.731033 0.000000 36 H 10.024108 2.492618 4.743878 4.530637 1.775885 37 H 9.105281 2.474386 4.898079 4.856639 1.774421 38 H 8.656194 4.034876 2.572570 3.479097 3.481420 39 H 10.486856 4.306809 4.508516 4.617315 3.519983 40 H 13.918065 4.511807 6.141406 4.678101 6.462065 41 H 12.964686 5.797133 6.571477 6.157622 5.546157 42 H 11.838029 4.756412 3.632102 2.540625 6.742264 43 H 6.622850 5.156465 4.671851 5.293186 5.938655 44 H 11.138425 6.907501 4.774783 5.187891 7.120401 45 H 4.583638 6.828271 6.011932 7.076009 6.644607 46 H 4.597384 5.589699 4.282922 5.827242 3.960440 47 H 2.675786 8.947623 7.746392 9.088371 8.163736 48 H 2.675810 8.059878 6.517225 8.175337 6.187922 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979976 4.815646 0.000000 39 H 3.152194 4.691198 2.393732 0.000000 40 H 4.970881 6.179652 6.022941 4.948342 0.000000 41 H 4.520042 6.286689 4.733828 2.493971 4.298048 42 H 6.246011 7.042923 4.522106 5.254220 4.318619 43 H 6.830375 5.623682 6.644691 8.319339 9.355845 44 H 7.183407 8.308058 3.708466 4.557884 6.825071 45 H 7.949760 6.655268 7.499989 9.294441 11.201732 46 H 5.631334 5.100042 4.219057 5.944184 9.440439 47 H 9.706791 8.492974 8.835909 10.724540 13.291408 48 H 7.931933 7.348871 6.309309 8.009172 11.863840 41 42 43 44 45 41 H 0.000000 42 H 6.042076 0.000000 43 H 10.463751 7.606366 0.000000 44 H 5.539900 4.166540 9.360672 0.000000 45 H 11.637185 9.364376 2.295294 10.334797 0.000000 46 H 8.426021 7.827665 4.765955 7.323219 4.294904 47 H 13.175536 11.236718 4.714729 11.497049 2.454854 48 H 10.459981 10.014483 6.315986 8.904488 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627194 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9417042166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8995869318 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 370. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3309 2997. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1460 489. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000536 -0.000003442 -0.000002297 2 9 0.000000383 -0.000002269 -0.000000357 3 9 -0.000000443 0.000001990 0.000000415 4 8 -0.000000309 0.000001708 0.000000548 5 7 0.000000080 -0.000000875 0.000003346 6 7 -0.000000049 -0.000000456 -0.000001560 7 7 0.000000001 0.000000591 0.000004203 8 7 0.000000287 -0.000000752 0.000005551 9 7 -0.000000418 0.000001885 -0.000000534 10 6 -0.000000067 0.000000179 0.000000280 11 6 0.000000051 -0.000000382 -0.000001745 12 6 0.000000273 -0.000001317 0.000001412 13 6 -0.000000163 0.000000617 0.000000336 14 6 -0.000000285 0.000001168 -0.000003031 15 6 0.000000211 -0.000001190 -0.000001910 16 6 0.000000287 -0.000000495 -0.000000146 17 6 -0.000000440 0.000002404 0.000000537 18 6 0.000000321 -0.000001462 -0.000001705 19 6 -0.000000164 -0.000000176 -0.000000116 20 6 -0.000000433 0.000002862 0.000000632 21 6 0.000000500 -0.000001808 0.000004164 22 6 0.000000519 -0.000003245 -0.000002171 23 6 -0.000000123 0.000001531 0.000000597 24 6 0.000000094 -0.000000820 -0.000001575 25 6 0.000000005 0.000000661 0.000005463 26 6 0.000000240 -0.000001735 -0.000002064 27 6 -0.000000178 0.000000881 -0.000000754 28 6 0.000000122 -0.000001078 -0.000001834 29 6 -0.000000272 0.000001605 -0.000000526 30 6 -0.000000156 0.000000581 -0.000000979 31 6 -0.000000122 0.000001403 -0.000000826 32 1 0.000000210 -0.000001423 -0.000002132 33 1 0.000000296 -0.000001470 0.000001605 34 1 0.000000457 -0.000002537 0.000001057 35 1 -0.000000444 0.000002150 -0.000002695 36 1 -0.000000378 0.000001723 -0.000003043 37 1 -0.000000203 0.000000683 -0.000004425 38 1 -0.000000213 0.000001797 0.000001902 39 1 -0.000000568 0.000003380 0.000000811 40 1 0.000000236 -0.000001168 -0.000000169 41 1 -0.000000718 0.000004200 0.000000944 42 1 0.000000525 -0.000002844 0.000003734 43 1 0.000000717 -0.000004343 -0.000002316 44 1 -0.000000159 0.000001639 0.000006539 45 1 0.000000482 -0.000003091 -0.000002582 46 1 -0.000000303 0.000001665 -0.000000457 47 1 0.000000276 -0.000001845 -0.000002140 48 1 -0.000000503 0.000002923 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006539 RMS 0.000001802 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 0.000000051 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= 5.23D-11 DEPred=-2.58D-11 R=-2.02D+00 Trust test=-2.02D+00 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00175 0.00319 0.00340 0.00517 0.00597 Eigenvalues --- 0.00857 0.00920 0.01209 0.01442 0.01500 Eigenvalues --- 0.01711 0.01861 0.01954 0.02100 0.02102 Eigenvalues --- 0.02148 0.02160 0.02175 0.02196 0.02205 Eigenvalues --- 0.02213 0.02217 0.02229 0.02243 0.02251 Eigenvalues --- 0.02264 0.02276 0.02289 0.02320 0.02476 Eigenvalues --- 0.02512 0.02691 0.02854 0.03251 0.03904 Eigenvalues --- 0.04940 0.05139 0.05284 0.05566 0.05611 Eigenvalues --- 0.05690 0.06027 0.06444 0.06548 0.07069 Eigenvalues --- 0.07590 0.08288 0.08434 0.09311 0.12363 Eigenvalues --- 0.14496 0.15230 0.15549 0.15918 0.15984 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16028 0.16090 0.16142 0.16410 0.17111 Eigenvalues --- 0.17654 0.19444 0.20249 0.21946 0.22224 Eigenvalues --- 0.22734 0.22956 0.23304 0.23882 0.24048 Eigenvalues --- 0.24203 0.24728 0.24804 0.25005 0.25138 Eigenvalues --- 0.25337 0.25844 0.25963 0.26539 0.27381 Eigenvalues --- 0.28338 0.29123 0.29634 0.30329 0.31867 Eigenvalues --- 0.32422 0.32714 0.33754 0.34499 0.34520 Eigenvalues --- 0.34566 0.34632 0.34710 0.34881 0.35049 Eigenvalues --- 0.35411 0.35489 0.35535 0.35570 0.35650 Eigenvalues --- 0.35730 0.35785 0.36018 0.36058 0.36213 Eigenvalues --- 0.36457 0.40464 0.41346 0.42068 0.42626 Eigenvalues --- 0.42916 0.43551 0.44173 0.45737 0.46393 Eigenvalues --- 0.46517 0.46833 0.47480 0.47723 0.47874 Eigenvalues --- 0.47971 0.49049 0.49871 0.50145 0.51932 Eigenvalues --- 0.52500 0.53598 0.54983 0.56397 0.61170 Eigenvalues --- 0.64569 0.65542 1.28663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-4.75552901D-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= 1.74934827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004355 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84880 0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 -0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A14 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 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2.11087 A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25126 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08399 -0.00000 0.00000 -0.00000 -0.00000 2.08399 A62 2.13095 0.00000 0.00000 0.00000 0.00000 2.13095 A63 2.12093 0.00000 0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 -0.00000 0.00000 -0.00000 -0.00000 2.08475 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00264 -0.00000 0.00000 -0.00000 -0.00000 2.00264 A67 2.12366 0.00000 0.00000 0.00000 0.00000 2.12366 A68 2.15687 0.00000 0.00000 -0.00000 -0.00000 2.15687 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A74 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A75 2.08853 0.00000 0.00000 -0.00000 -0.00000 2.08853 A76 2.09904 -0.00000 0.00000 0.00000 0.00000 2.09904 A77 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A78 2.08828 0.00000 0.00000 -0.00000 -0.00000 2.08828 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A81 2.09729 -0.00000 0.00000 0.00000 0.00000 2.09729 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A84 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13898 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 -2.84308 -0.00000 0.00000 0.00001 0.00001 -2.84307 D6 -0.75734 0.00000 0.00000 0.00001 0.00001 -0.75733 D7 1.35588 0.00000 0.00000 0.00001 0.00001 1.35589 D8 3.03743 -0.00000 0.00000 -0.00001 -0.00001 3.03742 D9 0.00984 -0.00000 0.00000 0.00000 0.00000 0.00984 D10 -1.02798 -0.00000 0.00000 -0.00001 -0.00001 -1.02799 D11 1.05835 -0.00000 0.00000 -0.00001 -0.00001 1.05834 D12 3.12150 -0.00000 0.00000 -0.00001 -0.00001 3.12149 D13 1.97330 -0.00000 0.00000 -0.00002 -0.00002 1.97329 D14 -2.22356 -0.00000 0.00000 -0.00002 -0.00002 -2.22357 D15 -0.16040 -0.00000 0.00000 -0.00002 -0.00002 -0.16042 D16 -0.01601 0.00000 0.00000 -0.00000 -0.00000 -0.01601 D17 3.13210 -0.00000 0.00000 0.00000 0.00000 3.13210 D18 -3.02900 0.00000 0.00000 0.00001 0.00001 -3.02900 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 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13802 D22 0.00216 -0.00000 0.00000 -0.00000 -0.00000 0.00216 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D25 3.13551 0.00000 0.00000 -0.00000 -0.00000 3.13551 D26 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01438 D27 -3.13407 0.00000 0.00000 -0.00000 -0.00000 -3.13407 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 -0.92100 -0.00000 0.00000 -0.00000 -0.00000 -0.92101 D31 1.25064 -0.00000 0.00000 -0.00000 -0.00000 1.25064 D32 -2.98689 0.00000 0.00000 -0.00000 -0.00000 -2.98689 D33 -2.99181 -0.00000 0.00000 -0.00000 -0.00000 -2.99181 D34 -0.82016 -0.00000 0.00000 -0.00000 -0.00000 -0.82017 D35 1.22550 -0.00000 0.00000 -0.00000 -0.00000 1.22549 D36 1.17502 -0.00000 0.00000 -0.00000 -0.00000 1.17502 D37 -2.93652 -0.00000 0.00000 -0.00000 -0.00000 -2.93653 D38 -0.89086 0.00000 0.00000 -0.00000 -0.00000 -0.89087 D39 1.23023 -0.00000 0.00000 -0.00000 -0.00000 1.23023 D40 -0.85391 -0.00000 0.00000 -0.00000 -0.00000 -0.85392 D41 -2.96110 -0.00000 0.00000 -0.00000 -0.00000 -2.96111 D42 -2.99817 0.00000 0.00000 -0.00000 -0.00000 -2.99817 D43 1.20087 0.00000 0.00000 -0.00000 -0.00000 1.20087 D44 -0.90632 -0.00000 0.00000 -0.00000 -0.00000 -0.90632 D45 -0.88797 -0.00000 0.00000 -0.00000 -0.00000 -0.88798 D46 -2.97212 -0.00000 0.00000 -0.00000 -0.00000 -2.97212 D47 1.20388 -0.00000 0.00000 -0.00000 -0.00000 1.20387 D48 -3.07139 -0.00000 0.00000 -0.00001 -0.00001 -3.07139 D49 0.06379 -0.00000 0.00000 -0.00001 -0.00001 0.06378 D50 1.14894 0.00000 0.00000 -0.00001 -0.00001 1.14894 D51 -1.99907 0.00000 0.00000 -0.00001 -0.00001 -1.99907 D52 -0.96975 -0.00000 0.00000 -0.00001 -0.00001 -0.96976 D53 2.16542 -0.00000 0.00000 -0.00001 -0.00001 2.16542 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98381 0.00000 0.00000 -0.00000 -0.00000 -0.98381 D56 -3.07151 0.00000 0.00000 -0.00000 -0.00000 -3.07152 D57 -1.07249 -0.00000 0.00000 -0.00000 -0.00000 -1.07249 D58 3.10833 -0.00000 0.00000 -0.00000 -0.00000 3.10833 D59 1.02063 -0.00000 0.00000 -0.00000 -0.00000 1.02062 D60 -3.12412 0.00000 0.00000 -0.00000 -0.00000 -3.12413 D61 1.05669 0.00000 0.00000 -0.00000 -0.00000 1.05669 D62 -1.03101 0.00000 0.00000 -0.00000 -0.00000 -1.03101 D63 1.93001 0.00000 0.00000 0.00001 0.00001 1.93002 D64 -1.22220 0.00000 0.00000 0.00001 0.00001 -1.22220 D65 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-0.00000 0.00000 -0.00000 -0.00000 3.13449 D84 -0.00675 -0.00000 0.00000 0.00000 0.00000 -0.00675 D85 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D86 -3.12334 -0.00000 0.00000 0.00000 0.00000 -3.12333 D87 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92639 0.00000 0.00000 0.00007 0.00007 -2.92632 D90 0.21683 0.00000 0.00000 0.00007 0.00007 0.21690 D91 0.22988 0.00000 0.00000 0.00007 0.00007 0.22995 D92 -2.91008 0.00000 0.00000 0.00007 0.00007 -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 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D96 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D97 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13064 -0.00000 0.00000 0.00000 0.00000 -3.13064 D102 0.02405 0.00000 0.00000 0.00000 0.00000 0.02405 D103 0.00933 -0.00000 0.00000 0.00000 0.00000 0.00933 D104 -3.11917 0.00000 0.00000 0.00000 0.00000 -3.11917 D105 3.13281 0.00000 0.00000 -0.00000 -0.00000 3.13281 D106 -0.00623 0.00000 0.00000 -0.00000 -0.00000 -0.00623 D107 -0.00719 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13695 0.00000 0.00000 -0.00000 -0.00000 3.13695 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 3.12347 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 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 0.000044 0.000004 NO Predicted change in Energy=-2.330011D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763100 -1.701492 2.596172 2 9 0 -3.549695 -0.999429 1.766637 3 9 0 -6.991889 -0.956787 -1.398849 4 8 0 -0.814835 0.236364 -1.265751 5 7 0 -2.119028 2.019101 0.700642 6 7 0 1.555729 -1.052755 0.249882 7 7 0 -1.848828 2.725736 -0.421638 8 7 0 -3.658608 3.572130 0.623560 9 7 0 8.633008 0.990579 -1.670395 10 6 0 -1.514118 -0.222417 -0.134659 11 6 0 -0.878740 -1.580935 0.288741 12 6 0 -1.367030 0.817480 1.003922 13 6 0 -2.998757 -0.433017 -0.467687 14 6 0 -0.818927 -2.561884 -0.886679 15 6 0 0.489456 -1.408513 0.897783 16 6 0 -3.943050 -0.805879 0.487408 17 6 0 -3.470911 -0.247666 -1.767038 18 6 0 2.658963 -0.984341 1.074871 19 6 0 -5.286156 -0.988162 0.208274 20 6 0 -4.810080 -0.419950 -2.100252 21 6 0 -3.203605 2.529740 1.300533 22 6 0 2.417506 -1.300499 2.383252 23 6 0 -5.695425 -0.787294 -1.100566 24 6 0 3.954001 -0.573999 0.498482 25 6 0 -2.799162 3.644566 -0.421957 26 6 0 5.152198 -0.726564 1.207370 27 6 0 3.990392 -0.016998 -0.785729 28 6 0 6.357606 -0.323796 0.655609 29 6 0 5.190408 0.387271 -1.349051 30 6 0 6.379636 0.236250 -0.627196 31 6 0 7.625819 0.653144 -1.204257 32 1 0 -1.530270 -1.997725 1.061566 33 1 0 -0.312856 1.081531 1.107297 34 1 0 -1.734969 0.429353 1.952548 35 1 0 -0.160241 -2.178852 -1.666870 36 1 0 -1.815058 -2.714625 -1.308686 37 1 0 -0.436407 -3.527126 -0.546844 38 1 0 -1.012598 1.183196 -1.366187 39 1 0 -2.758076 0.032988 -2.532505 40 1 0 -5.983073 -1.274456 0.985460 41 1 0 -5.163993 -0.273632 -3.113402 42 1 0 -3.612927 2.120609 2.212766 43 1 0 3.102414 -1.307328 3.218119 44 1 0 -2.866825 4.390546 -1.200557 45 1 0 5.152733 -1.174238 2.194899 46 1 0 3.064087 0.097102 -1.336029 47 1 0 7.280632 -0.446710 1.210488 48 1 0 5.210049 0.820200 -2.342724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447608 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599958 4.266382 6.292640 0.000000 5 N 5.073708 3.506376 6.083466 2.957325 0.000000 6 N 2.560116 5.326231 8.705705 3.094922 4.810751 7 N 5.960679 4.643097 6.400547 2.824649 1.353460 8 N 7.159175 4.713559 5.975951 4.773245 2.188183 9 N 9.348064 12.813726 15.748123 9.486533 11.058298 10 C 3.851081 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107464 6.372450 2.392301 3.829914 12 C 3.663050 2.940564 6.368703 2.407079 1.449611 13 C 5.014761 2.369928 4.133583 2.419605 2.855136 14 C 3.920885 4.115635 6.398759 2.823811 5.019490 15 C 1.745062 4.151746 7.838947 3.014577 4.311797 16 C 5.234201 1.352264 3.588337 3.734376 3.369427 17 C 6.251245 3.613616 3.610499 2.745963 3.613208 18 C 2.534357 6.247096 9.962881 4.363016 5.655963 19 C 6.542507 2.333222 2.343790 4.864661 4.395084 20 C 7.399938 4.108187 2.353817 4.133899 4.586474 21 C 5.942790 3.576599 5.813229 4.189464 1.340496 22 C 1.715573 6.006525 10.146878 5.111281 5.867798 23 C 7.497612 3.587480 1.341089 4.989521 4.889869 24 C 3.981632 7.621985 11.115705 5.148884 6.606566 25 C 7.097827 5.188442 6.301248 4.033036 2.089245 26 C 4.705682 8.724115 12.422731 6.530624 7.788850 27 C 4.968923 8.020764 11.039457 4.835786 6.609086 28 C 6.079665 9.992271 13.521483 7.446430 8.794573 29 C 6.287191 9.381889 12.256318 6.007716 7.764790 30 C 6.759469 10.288291 13.446801 7.222753 8.784589 31 C 8.190512 11.681152 14.707384 8.451161 10.022800 32 H 2.775305 2.360466 6.080006 3.304452 4.075757 33 H 3.334614 3.904132 7.419231 2.568589 2.075250 34 H 3.345908 2.317155 6.386584 3.352810 2.059629 35 H 4.387934 4.966730 6.945264 2.534296 5.202381 36 H 4.787614 3.925363 5.467879 3.116188 5.151501 37 H 3.827572 4.629688 7.092736 3.850181 5.928581 38 H 5.212947 4.584245 6.350789 0.972465 2.488917 39 H 6.458362 4.491678 4.493329 2.328565 3.847891 40 H 6.948928 2.570449 2.608363 5.836198 5.085222 41 H 8.352752 5.191101 2.597614 4.752798 5.392159 42 H 5.822806 3.152406 5.825077 4.845594 2.128041 43 H 2.452463 6.815582 11.105595 6.150847 6.683284 44 H 8.043907 6.190507 6.756438 4.633804 3.130097 45 H 4.439357 8.714712 12.667050 7.041148 8.081381 46 H 4.898131 7.387220 10.111245 3.882057 5.891247 47 H 6.780327 10.858673 14.518047 8.493229 9.731073 48 H 7.108234 9.845355 12.366725 6.148168 8.025884 6 7 8 9 10 6 N 0.000000 7 N 5.130199 0.000000 8 N 6.979864 2.254800 0.000000 9 N 7.612526 10.697619 12.767555 0.000000 10 C 3.203325 2.980939 4.424061 10.334119 0.000000 11 C 2.491409 4.471367 5.864627 10.046105 1.558379 12 C 3.550897 2.430183 3.603346 10.352907 1.548996 13 C 4.652130 3.361872 4.203264 11.780114 1.536037 14 C 3.034507 5.407023 6.926091 10.127846 2.553807 15 C 1.297412 4.929550 6.487560 8.869534 2.546973 16 C 5.509440 4.205287 4.389351 12.885674 2.574316 17 C 5.475695 3.644500 4.510103 12.167474 2.548399 18 C 1.379280 6.026972 7.802359 6.864838 4.411134 19 C 6.842316 5.099515 4.859798 14.184074 3.864225 20 C 6.815210 4.634879 4.968073 13.523719 3.842647 21 C 6.048917 2.199934 1.323593 12.300441 3.533909 22 C 2.314152 6.502275 7.984872 7.766180 4.791639 23 C 7.380611 5.253440 5.111341 14.449551 4.328439 24 C 2.458194 6.738523 8.669362 5.389345 5.515868 25 C 6.440595 1.321886 1.355359 11.802404 4.085025 26 C 3.736011 7.974109 9.820891 4.831785 6.818723 27 C 2.841280 6.461551 8.565929 4.832362 5.546686 28 C 4.873810 8.820752 10.747270 3.509321 7.911943 29 C 4.223879 7.475249 9.609349 3.509806 6.840843 30 C 5.069603 8.599268 10.651705 2.595181 7.922394 31 C 6.470750 9.730214 11.798291 1.159990 9.243868 32 H 3.327940 4.961095 5.978709 10.940100 2.140779 33 H 2.963435 2.720342 4.198945 9.367622 2.164664 34 H 3.990539 3.305011 3.917097 10.997074 2.197729 35 H 2.808307 5.334502 7.110445 9.347007 2.829892 36 H 4.068556 5.512307 6.830486 11.091503 2.771282 37 H 3.275041 6.411622 7.883645 10.194425 3.500351 38 H 3.769278 1.992708 4.082581 9.652324 1.934924 39 H 5.246849 3.540252 4.826720 11.463726 2.713361 40 H 7.577846 5.922284 5.387347 15.027101 4.725781 41 H 7.554692 5.218441 5.569646 13.929743 4.711382 42 H 6.374806 3.227741 2.152807 12.896466 3.924943 43 H 3.356706 7.350390 8.732254 7.730810 5.807799 44 H 7.161863 2.101101 2.150378 12.001112 4.923960 45 H 4.091001 8.430772 10.130984 5.633760 7.125988 46 H 2.472333 5.646464 7.817316 5.650043 4.743980 47 H 5.836487 9.801801 11.668870 3.492020 8.899852 48 H 4.856298 7.559721 9.748078 3.492521 7.153812 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900491 3.870882 2.495283 0.000000 16 C 3.167046 3.088359 1.393887 3.838205 4.492069 17 C 3.566957 3.638554 1.394847 3.628175 4.912570 18 C 3.672774 4.411373 5.890096 4.293255 2.217667 19 C 4.447828 4.387819 2.448940 4.861241 5.831793 20 C 4.744534 4.798096 2.438510 4.689343 6.168513 21 C 4.829738 2.528403 3.456370 6.032846 5.413940 22 C 3.915463 4.550944 6.181931 4.770539 2.436321 23 C 5.075480 5.073379 2.792502 5.193761 6.529323 24 C 4.940981 5.523138 7.020982 5.352682 3.585935 25 C 5.612394 3.475132 4.082721 6.531257 6.171736 26 C 6.160036 6.702671 8.326467 6.588458 4.722507 27 C 5.225785 5.709744 7.008739 5.442076 4.126389 28 C 7.353889 7.816254 9.424184 7.674003 5.972474 29 C 6.587165 6.980082 8.277203 6.709948 5.511085 30 C 7.538243 7.937833 9.403595 7.727625 6.302779 31 C 8.918950 9.261446 10.705320 9.041626 7.719889 32 H 1.093373 2.820524 2.635029 2.149405 2.110281 33 H 2.842355 1.091646 3.462440 4.184080 2.624485 34 H 2.746387 1.088996 2.863281 4.224671 3.072189 35 H 2.167524 4.191357 3.541631 1.090540 2.755535 36 H 2.171110 4.245545 2.704470 1.092564 3.447494 37 H 2.163682 4.706011 4.018135 1.092475 2.726296 38 H 3.224457 2.424209 2.713719 3.780617 3.754821 39 H 3.754475 3.880303 2.130390 3.633512 4.938752 40 H 5.160772 5.067977 3.424295 5.641877 6.474510 41 H 5.625568 5.706121 3.422494 5.392031 7.024176 42 H 4.987893 2.864176 3.752738 6.272061 5.568970 43 H 4.950324 5.421569 7.181495 5.813794 3.495962 44 H 6.467540 4.458241 4.880704 7.254564 7.021164 45 H 6.338572 6.920453 8.607296 6.861662 4.845983 46 H 4.582746 5.062520 6.147610 4.727570 3.726328 47 H 8.289236 8.742020 10.415484 8.629886 6.866071 48 H 7.054318 7.379567 8.512979 7.064496 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370030 0.000000 18 C 6.630501 6.796653 0.000000 19 C 1.383863 2.783039 7.992242 0.000000 20 C 2.756205 1.390714 8.135511 2.424625 0.000000 21 C 3.512023 4.146737 6.838815 4.231510 4.779830 22 C 6.655489 7.280578 1.367523 8.010898 8.550741 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900462 7.769710 1.475712 9.253986 9.142552 25 C 4.684216 4.172525 7.311525 5.295705 4.835365 26 C 9.124044 9.134246 2.510025 10.489322 10.501493 27 C 8.073581 7.529091 2.484006 9.380061 8.907224 28 C 10.313302 10.122982 3.780484 11.671276 11.503096 29 C 9.392350 8.694613 3.763632 10.680612 10.061096 30 C 10.434856 9.928075 4.269693 11.759587 11.305318 31 C 11.782580 11.147448 5.704860 13.092297 12.514228 32 H 2.751665 3.850947 4.310081 3.981709 4.821163 33 H 4.138223 4.472346 3.619474 5.461281 5.724320 34 H 2.923706 4.160189 4.698456 4.202710 5.157792 35 H 4.564604 3.834064 4.109978 5.586494 4.990245 36 H 3.376035 3.006297 5.356500 4.162976 3.855161 37 H 4.557566 4.631624 4.321693 5.525994 5.585394 38 H 3.997472 2.872516 4.912977 5.045495 4.186860 39 H 3.350781 1.082977 6.587293 3.865980 2.145394 40 H 2.151584 3.865424 8.647366 1.082440 3.409944 41 H 3.839248 2.163307 8.901988 3.399854 1.083114 42 H 3.413235 4.633329 7.090284 4.059820 5.146819 43 H 7.572767 8.317649 2.212348 8.917912 9.574971 44 H 5.568691 4.711564 8.037494 6.063701 5.265602 45 H 9.261991 9.535340 2.740330 10.627874 10.875427 46 H 7.296592 6.558264 2.673215 8.560913 7.928044 47 H 11.252684 11.158000 4.654811 12.618311 12.535830 48 H 9.717664 8.765319 4.630805 10.952081 10.099492 21 22 23 24 25 21 C 0.000000 22 C 6.887663 0.000000 23 C 4.793449 8.844208 0.000000 24 C 7.842691 2.537908 9.783347 0.000000 25 C 2.091263 7.715988 5.337624 8.015528 0.000000 26 C 8.968369 3.031607 11.090590 1.400527 9.218764 27 C 7.911508 3.763481 9.721498 1.400276 7.722527 28 C 9.998768 4.411699 12.189116 2.421695 10.037701 29 C 9.059245 4.946477 10.951836 2.422008 8.677712 30 C 10.040654 5.207962 12.127605 2.794165 9.793317 31 C 11.272622 6.619174 13.399297 4.229355 10.873859 32 H 4.832711 4.221127 4.846491 5.693969 5.970458 33 H 3.238993 3.841485 6.110582 4.617088 3.884518 34 H 2.644550 4.518953 5.146547 5.956962 4.136227 35 H 6.343373 4.880550 5.735451 4.918465 6.513517 36 H 6.019921 5.791783 4.337646 6.413281 6.495695 37 H 6.910558 4.657054 5.955717 5.393454 7.551912 38 H 3.704739 5.656204 5.087460 5.588544 3.184607 39 H 4.596134 7.261508 3.369174 7.389675 4.183252 40 H 4.721930 8.516115 2.161383 9.973626 6.026184 41 H 5.584339 9.420551 2.144243 9.811918 5.309292 42 H 1.080325 6.935356 4.875538 8.213287 3.150623 43 H 7.626671 1.079884 9.814451 2.942686 8.520563 44 H 3.135518 8.553118 5.900932 8.605644 1.080409 45 H 9.184102 2.744610 11.344265 2.162193 9.659266 46 H 7.221714 4.025470 8.807193 2.146568 6.913589 47 H 10.898927 5.074873 13.184652 3.404355 11.000257 48 H 9.326598 5.884769 11.093077 3.404982 8.707115 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720293 2.453951 2.454156 1.435191 32 H 6.803859 6.149268 8.073749 7.527735 8.391017 33 H 5.757260 4.827863 6.831840 6.066429 6.965085 34 H 7.023141 6.362165 8.230374 7.672233 8.516993 35 H 6.212279 4.762119 7.163622 5.942680 7.048662 36 H 7.669784 6.422922 8.738819 7.661588 8.736423 37 H 6.492529 5.654610 7.606959 6.901238 7.786392 38 H 6.948028 5.177577 7.789647 6.253884 7.489188 39 H 8.782712 6.971051 9.663696 8.043909 9.336450 40 H 11.150950 10.207268 12.381636 11.535074 12.558640 41 H 11.193660 9.449163 12.122508 10.524417 11.819330 42 H 9.270633 8.448124 10.383226 9.653481 10.557817 43 H 2.929508 4.299333 4.257942 5.300040 5.282922 44 H 9.812628 8.162104 10.524282 8.998181 10.153027 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279454 3.311497 0.000000 34 H 9.881288 2.593542 1.778255 0.000000 35 H 8.298009 3.058455 4.283620 4.731034 0.000000 36 H 10.024117 2.492617 4.743879 4.530635 1.775885 37 H 9.105292 2.474386 4.898079 4.856640 1.774421 38 H 8.656178 4.034876 2.572567 3.479095 3.481420 39 H 10.486854 4.306814 4.508515 4.617310 3.519987 40 H 13.918061 4.511802 6.141407 4.678099 6.462055 41 H 12.964684 5.797137 6.571476 6.157617 5.546156 42 H 11.838028 4.756406 3.632108 2.540627 6.742253 43 H 6.622843 5.156465 4.671861 5.293203 5.938653 44 H 11.138391 6.907503 4.774780 5.187892 7.120396 45 H 4.583638 6.828258 6.011991 7.076063 6.644562 46 H 4.597385 5.589712 4.282837 5.827183 3.960519 47 H 2.675785 8.947616 7.746434 9.088410 8.163707 48 H 2.675810 8.059888 6.517164 8.175292 6.187981 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979982 4.815647 0.000000 39 H 3.152205 4.691206 2.393735 0.000000 40 H 4.970869 6.179642 6.022949 4.948342 0.000000 41 H 4.520046 6.286693 4.733834 2.493972 4.298048 42 H 6.245994 7.042914 4.522097 5.254192 4.318604 43 H 6.830372 5.623674 6.644690 8.319343 9.355849 44 H 7.183409 8.308057 3.708462 4.557875 6.825095 45 H 7.949717 6.655203 7.500009 9.294441 11.201739 46 H 5.631395 5.100127 4.218989 5.944177 9.440423 47 H 9.706763 8.492931 8.835922 10.724541 13.291414 48 H 7.931983 7.348938 6.309257 8.009166 11.863826 41 42 43 44 45 41 H 0.000000 42 H 6.042042 0.000000 43 H 10.463756 7.606398 0.000000 44 H 5.539903 4.166540 9.360677 0.000000 45 H 11.637181 9.364461 2.295321 10.334856 0.000000 46 H 8.426019 7.827582 4.765938 7.323096 4.294904 47 H 13.175534 11.236785 4.714738 11.497090 2.454856 48 H 10.459979 10.014413 6.315970 8.904370 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833759 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9418700312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8997527244 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 4.66D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3654 2927. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2212 2147. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000495 -0.000003476 -0.000002354 2 9 0.000000379 -0.000002253 -0.000000340 3 9 -0.000000329 0.000001999 0.000000456 4 8 -0.000000307 0.000001672 0.000000635 5 7 0.000000021 -0.000000856 0.000003122 6 7 -0.000000017 -0.000000435 -0.000001490 7 7 0.000000040 0.000000481 0.000004010 8 7 0.000000239 -0.000000922 0.000005640 9 7 -0.000000475 0.000001883 -0.000000508 10 6 -0.000000014 0.000000121 0.000000213 11 6 0.000000006 -0.000000280 -0.000001769 12 6 0.000000312 -0.000001304 0.000001435 13 6 -0.000000130 0.000000710 0.000000113 14 6 -0.000000248 0.000001081 -0.000003135 15 6 0.000000258 -0.000001224 -0.000001841 16 6 0.000000152 -0.000000555 0.000000027 17 6 -0.000000401 0.000002436 0.000000617 18 6 0.000000216 -0.000001475 -0.000001788 19 6 -0.000000023 -0.000000160 -0.000000012 20 6 -0.000000489 0.000002835 0.000000682 21 6 0.000000471 -0.000001573 0.000004252 22 6 0.000000570 -0.000003271 -0.000002129 23 6 -0.000000242 0.000001577 0.000000368 24 6 0.000000147 -0.000000832 -0.000001521 25 6 0.000000098 0.000000613 0.000005699 26 6 0.000000295 -0.000001733 -0.000002081 27 6 -0.000000191 0.000000942 -0.000000886 28 6 -0.000000008 -0.000001118 -0.000001689 29 6 -0.000000271 0.000001531 -0.000000469 30 6 -0.000000133 0.000000658 -0.000001117 31 6 -0.000000063 0.000001393 -0.000000828 32 1 0.000000205 -0.000001385 -0.000002115 33 1 0.000000298 -0.000001478 0.000001625 34 1 0.000000424 -0.000002561 0.000001079 35 1 -0.000000440 0.000002163 -0.000002676 36 1 -0.000000364 0.000001723 -0.000003030 37 1 -0.000000207 0.000000691 -0.000004428 38 1 -0.000000275 0.000001829 0.000001891 39 1 -0.000000552 0.000003362 0.000000791 40 1 0.000000210 -0.000001169 -0.000000182 41 1 -0.000000718 0.000004198 0.000000945 42 1 0.000000521 -0.000002795 0.000003719 43 1 0.000000723 -0.000004332 -0.000002308 44 1 -0.000000157 0.000001624 0.000006526 45 1 0.000000472 -0.000003038 -0.000002552 46 1 -0.000000295 0.000001608 -0.000000460 47 1 0.000000299 -0.000001805 -0.000002110 48 1 -0.000000502 0.000002899 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006526 RMS 0.000001801 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 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= -4.09D-11 DEPred=-2.33D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00181 0.00319 0.00356 0.00533 0.00591 Eigenvalues --- 0.00861 0.00922 0.01203 0.01447 0.01500 Eigenvalues --- 0.01694 0.01855 0.01953 0.02099 0.02102 Eigenvalues --- 0.02148 0.02161 0.02173 0.02196 0.02205 Eigenvalues --- 0.02214 0.02218 0.02227 0.02243 0.02252 Eigenvalues --- 0.02263 0.02277 0.02289 0.02320 0.02471 Eigenvalues --- 0.02512 0.02682 0.02818 0.03231 0.03907 Eigenvalues --- 0.04943 0.05177 0.05287 0.05569 0.05611 Eigenvalues --- 0.05692 0.06013 0.06438 0.06536 0.06969 Eigenvalues --- 0.07619 0.08324 0.08445 0.09316 0.12369 Eigenvalues --- 0.14633 0.15267 0.15611 0.15930 0.15992 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16010 Eigenvalues --- 0.16029 0.16098 0.16148 0.16422 0.17092 Eigenvalues --- 0.17609 0.19447 0.20077 0.21977 0.22225 Eigenvalues --- 0.22812 0.22961 0.23328 0.23908 0.24063 Eigenvalues --- 0.24195 0.24744 0.24832 0.25011 0.25198 Eigenvalues --- 0.25383 0.25848 0.26038 0.26555 0.27392 Eigenvalues --- 0.28396 0.29024 0.29605 0.30532 0.31881 Eigenvalues --- 0.32531 0.32792 0.33618 0.34515 0.34521 Eigenvalues --- 0.34567 0.34637 0.34705 0.34879 0.35063 Eigenvalues --- 0.35433 0.35489 0.35546 0.35577 0.35655 Eigenvalues --- 0.35735 0.35791 0.36022 0.36061 0.36227 Eigenvalues --- 0.36401 0.40496 0.41391 0.42071 0.42637 Eigenvalues --- 0.42980 0.43542 0.44296 0.45833 0.46402 Eigenvalues --- 0.46562 0.46839 0.47501 0.47757 0.47901 Eigenvalues --- 0.47979 0.49065 0.49916 0.50198 0.52006 Eigenvalues --- 0.52503 0.53609 0.55002 0.56382 0.61166 Eigenvalues --- 0.64677 0.65312 1.28895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.14435734D-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= 1.81155654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003400 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 -0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18401 0.00000 0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 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0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 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 0.000034 0.000004 NO Predicted change in Energy=-1.205507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763098 -1.701490 2.596168 2 9 0 -3.549697 -0.999440 1.766630 3 9 0 -6.991887 -0.956781 -1.398862 4 8 0 -0.814834 0.236377 -1.265745 5 7 0 -2.119034 2.019097 0.700659 6 7 0 1.555730 -1.052756 0.249879 7 7 0 -1.848838 2.725739 -0.421618 8 7 0 -3.658615 3.572126 0.623591 9 7 0 8.633012 0.990558 -1.670406 10 6 0 -1.514119 -0.222414 -0.134658 11 6 0 -0.878738 -1.580934 0.288734 12 6 0 -1.367034 0.817475 1.003931 13 6 0 -2.998756 -0.433014 -0.467690 14 6 0 -0.818923 -2.561876 -0.886693 15 6 0 0.489456 -1.408513 0.897778 16 6 0 -3.943051 -0.805883 0.487401 17 6 0 -3.470908 -0.247654 -1.767040 18 6 0 2.658964 -0.984339 1.074869 19 6 0 -5.286156 -0.988165 0.208264 20 6 0 -4.810077 -0.419937 -2.100258 21 6 0 -3.203609 2.529732 1.300557 22 6 0 2.417504 -1.300495 2.383250 23 6 0 -5.695423 -0.787288 -1.100575 24 6 0 3.954002 -0.573999 0.498480 25 6 0 -2.799171 3.644568 -0.421927 26 6 0 5.152192 -0.726507 1.207393 27 6 0 3.990402 -0.017060 -0.785758 28 6 0 6.357601 -0.323745 0.655630 29 6 0 5.190419 0.387203 -1.349082 30 6 0 6.379639 0.236239 -0.627202 31 6 0 7.625823 0.653128 -1.204266 32 1 0 -1.530268 -1.997730 1.061556 33 1 0 -0.312861 1.081528 1.107309 34 1 0 -1.734973 0.429340 1.952554 35 1 0 -0.160237 -2.178838 -1.666880 36 1 0 -1.815053 -2.714616 -1.308701 37 1 0 -0.436402 -3.527119 -0.546863 38 1 0 -1.012602 1.183208 -1.366177 39 1 0 -2.758073 0.033006 -2.532504 40 1 0 -5.983074 -1.274465 0.985447 41 1 0 -5.163989 -0.273612 -3.113407 42 1 0 -3.612928 2.120595 2.212789 43 1 0 3.102410 -1.307325 3.218120 44 1 0 -2.866837 4.390554 -1.200523 45 1 0 5.152721 -1.174130 2.194945 46 1 0 3.064103 0.096996 -1.336077 47 1 0 7.280621 -0.446613 1.210529 48 1 0 5.210067 0.820083 -2.342776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447607 0.000000 3 F 8.755264 4.676626 0.000000 4 O 4.599953 4.266382 6.292640 0.000000 5 N 5.073698 3.506374 6.083463 2.957325 0.000000 6 N 2.560116 5.326234 8.705706 3.094924 4.810756 7 N 5.960671 4.643093 6.400540 2.824648 1.353460 8 N 7.159164 4.713557 5.975953 4.773248 2.188183 9 N 9.348066 12.813732 15.748122 9.486535 11.058316 10 C 3.851077 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107465 6.372451 2.392301 3.829913 12 C 3.663041 2.940564 6.368702 2.407079 1.449611 13 C 5.014758 2.369928 4.133583 2.419605 2.855135 14 C 3.920889 4.115636 6.398760 2.823812 5.019491 15 C 1.745062 4.151748 7.838948 3.014576 4.311797 16 C 5.234199 1.352264 3.588337 3.734376 3.369425 17 C 6.251243 3.613616 3.610499 2.745963 3.613206 18 C 2.534357 6.247098 9.962882 4.363014 5.655964 19 C 6.542507 2.333222 2.343790 4.864661 4.395081 20 C 7.399937 4.108187 2.353817 4.133899 4.586472 21 C 5.942778 3.576599 5.813233 4.189466 1.340496 22 C 1.715573 6.006525 10.146878 5.111277 5.867792 23 C 7.497611 3.587481 1.341089 4.989521 4.889867 24 C 3.981633 7.621989 11.115705 5.148884 6.606572 25 C 7.097817 5.188438 6.301244 4.033038 2.089245 26 C 4.705682 8.724112 12.422731 6.530618 7.788829 27 C 4.968926 8.020777 11.039458 4.835795 6.609129 28 C 6.079665 9.992269 13.521482 7.446425 8.794560 29 C 6.287194 9.381901 12.256318 6.007725 7.764832 30 C 6.759471 10.288297 13.446801 7.222755 8.784603 31 C 8.190514 11.681158 14.707383 8.451163 10.022817 32 H 2.775306 2.360467 6.080009 3.304452 4.075756 33 H 3.334603 3.904132 7.419230 2.568588 2.075250 34 H 3.345898 2.317155 6.386584 3.352810 2.059629 35 H 4.387937 4.966731 6.945264 2.534298 5.202383 36 H 4.787618 3.925364 5.467881 3.116190 5.151501 37 H 3.827579 4.629689 7.092738 3.850182 5.928581 38 H 5.212942 4.584243 6.350785 0.972465 2.488918 39 H 6.458359 4.491678 4.493329 2.328565 3.847891 40 H 6.948928 2.570449 2.608363 5.836198 5.085219 41 H 8.352750 5.191101 2.597614 4.752798 5.392157 42 H 5.822793 3.152408 5.825086 4.845597 2.128041 43 H 2.452462 6.815581 11.105594 6.150842 6.683275 44 H 8.043897 6.190503 6.756431 4.633806 3.130097 45 H 4.439356 8.714704 12.667052 7.041138 8.081338 46 H 4.898135 7.387241 10.111247 3.882078 5.891322 47 H 6.780326 10.858668 14.518046 8.493221 9.731044 48 H 7.108237 9.845372 12.366725 6.148182 8.025949 6 7 8 9 10 6 N 0.000000 7 N 5.130206 0.000000 8 N 6.979870 2.254800 0.000000 9 N 7.612526 10.697640 12.767576 0.000000 10 C 3.203328 2.980937 4.424063 10.334123 0.000000 11 C 2.491409 4.471366 5.864628 10.046103 1.558379 12 C 3.550902 2.430184 3.603345 10.352920 1.548996 13 C 4.652132 3.361867 4.203266 11.780116 1.536037 14 C 3.034504 5.407022 6.926094 10.127836 2.553808 15 C 1.297412 4.929550 6.487560 8.869533 2.546973 16 C 5.509442 4.205281 4.389351 12.885678 2.574316 17 C 5.475696 3.644494 4.510107 12.167473 2.548398 18 C 1.379280 6.026974 7.802360 6.864839 4.411134 19 C 6.842318 5.099509 4.859798 14.184076 3.864225 20 C 6.815211 4.634873 4.968076 13.523717 3.842647 21 C 6.048922 2.199934 1.323592 12.300459 3.533911 22 C 2.314152 6.502270 7.984863 7.766183 4.791636 23 C 7.380612 5.253433 5.111343 14.449551 4.328439 24 C 2.458194 6.738531 8.669368 5.389346 5.515870 25 C 6.440601 1.321886 1.355359 11.802427 4.085026 26 C 3.736015 7.974089 9.820865 4.831785 6.818718 27 C 2.841274 6.461599 8.565978 4.832362 5.546698 28 C 4.873812 8.820739 10.747251 3.509321 7.911940 29 C 4.223875 7.475297 9.609400 3.509806 6.840854 30 C 5.069603 8.599285 10.651721 2.595181 7.922397 31 C 6.470750 9.730234 11.798311 1.159990 9.243872 32 H 3.327940 4.961093 5.978709 10.940098 2.140779 33 H 2.963441 2.720344 4.198944 9.367637 2.164664 34 H 3.990543 3.305011 3.917096 10.997087 2.197729 35 H 2.808304 5.334503 7.110449 9.346995 2.829893 36 H 4.068554 5.512306 6.830490 11.091493 2.771282 37 H 3.275036 6.411622 7.883647 10.194412 3.500352 38 H 3.769284 1.992707 4.082583 9.652333 1.934924 39 H 5.246850 3.540248 4.826725 11.463723 2.713361 40 H 7.577848 5.922278 5.387346 15.027104 4.725781 41 H 7.554693 5.218435 5.569650 13.929739 4.711382 42 H 6.374810 3.227741 2.152807 12.896482 3.924946 43 H 3.356706 7.350384 8.732243 7.730816 5.807795 44 H 7.161870 2.101101 2.150378 12.001137 4.923960 45 H 4.091009 8.430730 10.130930 5.633759 7.125979 46 H 2.472322 5.646549 7.817401 5.650042 4.744001 47 H 5.836491 9.801772 11.668832 3.492021 8.899845 48 H 4.856291 7.559795 9.748158 3.492520 7.153828 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528222 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900491 3.870882 2.495283 0.000000 16 C 3.167047 3.088358 1.393887 3.838206 4.492070 17 C 3.566958 3.638553 1.394847 3.628177 4.912570 18 C 3.672774 4.411374 5.890097 4.293255 2.217667 19 C 4.447829 4.387818 2.448940 4.861242 5.831794 20 C 4.744535 4.798095 2.438510 4.689345 6.168513 21 C 4.829739 2.528403 3.456374 6.032849 5.413939 22 C 3.915464 4.550939 6.181929 4.770541 2.436321 23 C 5.075481 5.073378 2.792502 5.193762 6.529324 24 C 4.940980 5.523143 7.020983 5.352678 3.585935 25 C 5.612394 3.475132 4.082720 6.531259 6.171736 26 C 6.160041 6.702655 8.326464 6.588474 4.722510 27 C 5.225779 5.709777 7.008746 5.442048 4.126386 28 C 7.353892 7.816244 9.424182 7.674013 5.972477 29 C 6.587159 6.980114 8.277209 6.709922 5.511082 30 C 7.538242 7.937844 9.403597 7.727618 6.302780 31 C 8.918948 9.261458 10.705322 9.041617 7.719889 32 H 1.093373 2.820522 2.635030 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184081 2.624485 34 H 2.746386 1.088996 2.863281 4.224671 3.072189 35 H 2.167524 4.191358 3.541631 1.090540 2.755535 36 H 2.171110 4.245545 2.704471 1.092564 3.447494 37 H 2.163683 4.706011 4.018136 1.092475 2.726296 38 H 3.224457 2.424209 2.713717 3.780618 3.754822 39 H 3.754475 3.880303 2.130390 3.633513 4.938751 40 H 5.160773 5.067976 3.424295 5.641878 6.474512 41 H 5.625569 5.706120 3.422494 5.392032 7.024176 42 H 4.987896 2.864176 3.752745 6.272065 5.568970 43 H 4.950323 5.421562 7.181492 5.813796 3.495962 44 H 6.467541 4.458241 4.880701 7.254566 7.021165 45 H 6.338583 6.920420 8.607291 6.861695 4.845990 46 H 4.582734 5.062578 6.147623 4.727519 3.726322 47 H 8.289242 8.741998 10.415479 8.629906 6.866075 48 H 7.054308 7.379614 8.512989 7.064456 6.144265 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630502 6.796653 0.000000 19 C 1.383863 2.783039 7.992243 0.000000 20 C 2.756205 1.390714 8.135511 2.424625 0.000000 21 C 3.512025 4.146742 6.838815 4.231513 4.779835 22 C 6.655489 7.280576 1.367523 8.010898 8.550739 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900464 7.769709 1.475712 9.253988 9.142552 25 C 4.684213 4.172524 7.311526 5.295701 4.835363 26 C 9.124042 9.134245 2.510026 10.489321 10.501492 27 C 8.073590 7.529093 2.484007 9.380067 8.907225 28 C 10.313301 10.122979 3.780484 11.671275 11.503095 29 C 9.392358 8.694615 3.763632 10.680618 10.061096 30 C 10.434859 9.928075 4.269693 11.759590 11.305317 31 C 11.782584 11.147447 5.704861 13.092299 12.514227 32 H 2.751667 3.850949 4.310082 3.981711 4.821165 33 H 4.138222 4.472345 3.619475 5.461280 5.724319 34 H 2.923706 4.160189 4.698457 4.202710 5.157792 35 H 4.564605 3.834064 4.109977 5.586494 4.990246 36 H 3.376036 3.006299 5.356499 4.162977 3.855163 37 H 4.557567 4.631626 4.321693 5.525996 5.585396 38 H 3.997470 2.872513 4.912978 5.045492 4.186856 39 H 3.350781 1.082977 6.587292 3.865980 2.145394 40 H 2.151584 3.865424 8.647368 1.082440 3.409944 41 H 3.839248 2.163307 8.901987 3.399854 1.083114 42 H 3.413241 4.633337 7.090283 4.059828 5.146828 43 H 7.572766 8.317646 2.212349 8.917911 9.574969 44 H 5.568687 4.711562 8.037497 6.063695 5.265598 45 H 9.261986 9.535338 2.740332 10.627872 10.875427 46 H 7.296607 6.558269 2.673216 8.560923 7.928045 47 H 11.252679 11.157997 4.654811 12.618308 12.535828 48 H 9.717676 8.765322 4.630806 10.952089 10.099492 21 22 23 24 25 21 C 0.000000 22 C 6.887654 0.000000 23 C 4.793453 8.844207 0.000000 24 C 7.842696 2.537909 9.783347 0.000000 25 C 2.091263 7.715981 5.337620 8.015536 0.000000 26 C 8.968344 3.031604 11.090590 1.400527 9.218740 27 C 7.911552 3.763486 9.721501 1.400276 7.722578 28 C 9.998750 4.411698 12.189115 2.421696 10.037685 29 C 9.059289 4.946482 10.951838 2.422008 8.677765 30 C 10.040668 5.207964 12.127606 2.794166 9.793335 31 C 11.272639 6.619177 13.399297 4.229356 10.873881 32 H 4.832712 4.221127 4.846493 5.693969 5.970458 33 H 3.238992 3.841477 6.110581 4.617095 3.884518 34 H 2.644549 4.518948 5.146547 5.956967 4.136226 35 H 6.343377 4.880552 5.735451 4.918461 6.513520 36 H 6.019925 5.791785 4.337647 6.413278 6.495697 37 H 6.910560 4.657058 5.955719 5.393450 7.551913 38 H 3.704741 5.656200 5.087457 5.588548 3.184609 39 H 4.596139 7.261505 3.369173 7.389673 4.183253 40 H 4.721931 8.516116 2.161383 9.973629 6.026179 41 H 5.584344 9.420550 2.144243 9.811917 5.309290 42 H 1.080325 6.935346 4.875547 8.213290 3.150623 43 H 7.626659 1.079884 9.814450 2.942688 8.520554 44 H 3.135518 8.553112 5.900926 8.605652 1.080409 45 H 9.184051 2.744603 11.344265 2.162193 9.659217 46 H 7.221791 4.025477 8.807197 2.146568 6.913677 47 H 10.898891 5.074869 13.184650 3.404355 11.000223 48 H 9.326667 5.884776 11.093080 3.404982 8.707197 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803863 6.149262 8.073752 7.527730 8.391016 33 H 5.757240 4.827905 6.831827 6.066468 6.965099 34 H 7.023126 6.362196 8.230364 7.672263 8.517004 35 H 6.212296 4.762086 7.163632 5.942649 7.048653 36 H 7.669799 6.422896 8.738829 7.661563 8.736416 37 H 6.492551 5.654572 7.606975 6.901202 7.786381 38 H 6.948018 5.177603 7.789640 6.253909 7.489196 39 H 8.782710 6.971051 9.663694 8.043909 9.336448 40 H 11.150949 10.207275 12.381635 11.535081 12.558644 41 H 11.193660 9.449161 12.122507 10.524413 11.819328 42 H 9.270607 8.448165 10.383207 9.653522 10.557829 43 H 2.929502 4.299343 4.257940 5.300051 5.282927 44 H 9.812605 8.162158 10.524266 8.998237 10.153046 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279469 3.311496 0.000000 34 H 9.881300 2.593540 1.778255 0.000000 35 H 8.297998 3.058455 4.283621 4.731035 0.000000 36 H 10.024108 2.492618 4.743879 4.530635 1.775885 37 H 9.105279 2.474386 4.898079 4.856639 1.774421 38 H 8.656187 4.034876 2.572568 3.479096 3.481422 39 H 10.486852 4.306815 4.508514 4.617311 3.519987 40 H 13.918065 4.511805 6.141406 4.678099 6.462055 41 H 12.964681 5.797139 6.571476 6.157617 5.546157 42 H 11.838043 4.756408 3.632106 2.540627 6.742258 43 H 6.622849 5.156465 4.671853 5.293197 5.938655 44 H 11.138415 6.907502 4.774781 5.187891 7.120399 45 H 4.583638 6.828268 6.011949 7.076030 6.644596 46 H 4.597384 5.589702 4.282911 5.827236 3.960457 47 H 2.675786 8.947621 7.746408 9.088390 8.163728 48 H 2.675810 8.059880 6.517221 8.175335 6.187934 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979983 4.815648 0.000000 39 H 3.152207 4.691207 2.393732 0.000000 40 H 4.970870 6.179644 6.022947 4.948342 0.000000 41 H 4.520048 6.286695 4.733831 2.493972 4.298048 42 H 6.246000 7.042917 4.522100 5.254199 4.318610 43 H 6.830374 5.623679 6.644685 8.319340 9.355849 44 H 7.183410 8.308058 3.708463 4.557875 6.825088 45 H 7.949749 6.655251 7.499989 9.294440 11.201736 46 H 5.631347 5.100059 4.219038 5.944179 9.440434 47 H 9.706783 8.492961 8.835908 10.724538 13.291411 48 H 7.931943 7.348883 6.309295 8.009166 11.863836 41 42 43 44 45 41 H 0.000000 42 H 6.042051 0.000000 43 H 10.463753 7.606385 0.000000 44 H 5.539898 4.166540 9.360669 0.000000 45 H 11.637184 9.364409 2.295301 10.334806 0.000000 46 H 8.426016 7.827653 4.765951 7.323187 4.294904 47 H 13.175533 11.236748 4.714732 11.497055 2.454855 48 H 10.459975 10.014477 6.315983 8.904458 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833760 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9417088818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8995915879 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.66D-15 for 2813. 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 4.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1405 442. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003431 -0.000002300 2 9 0.000000373 -0.000002265 -0.000000375 3 9 -0.000000390 0.000001992 0.000000437 4 8 -0.000000284 0.000001639 0.000000587 5 7 0.000000196 -0.000000900 0.000003296 6 7 0.000000016 -0.000000441 -0.000001566 7 7 -0.000000041 0.000000596 0.000004114 8 7 0.000000337 -0.000000700 0.000005592 9 7 -0.000000364 0.000001917 -0.000000547 10 6 -0.000000005 0.000000145 0.000000216 11 6 0.000000050 -0.000000423 -0.000001768 12 6 0.000000300 -0.000001315 0.000001485 13 6 -0.000000129 0.000000643 0.000000249 14 6 -0.000000290 0.000001183 -0.000003035 15 6 0.000000182 -0.000001175 -0.000001864 16 6 0.000000178 -0.000000555 -0.000000039 17 6 -0.000000415 0.000002391 0.000000551 18 6 0.000000241 -0.000001475 -0.000001744 19 6 -0.000000076 -0.000000160 -0.000000054 20 6 -0.000000477 0.000002853 0.000000659 21 6 0.000000388 -0.000001712 0.000004161 22 6 0.000000539 -0.000003249 -0.000002171 23 6 -0.000000176 0.000001562 0.000000477 24 6 0.000000108 -0.000000827 -0.000001573 25 6 -0.000000035 0.000000614 0.000005531 26 6 0.000000251 -0.000001706 -0.000002036 27 6 -0.000000158 0.000000864 -0.000000816 28 6 0.000000147 -0.000001057 -0.000001838 29 6 -0.000000278 0.000001590 -0.000000518 30 6 -0.000000135 0.000000596 -0.000000983 31 6 -0.000000231 0.000001346 -0.000000782 32 1 0.000000188 -0.000001408 -0.000002155 33 1 0.000000293 -0.000001455 0.000001619 34 1 0.000000450 -0.000002537 0.000001074 35 1 -0.000000430 0.000002165 -0.000002711 36 1 -0.000000381 0.000001730 -0.000003044 37 1 -0.000000207 0.000000699 -0.000004425 38 1 -0.000000244 0.000001796 0.000001911 39 1 -0.000000579 0.000003357 0.000000793 40 1 0.000000217 -0.000001161 -0.000000178 41 1 -0.000000710 0.000004197 0.000000945 42 1 0.000000542 -0.000002846 0.000003743 43 1 0.000000716 -0.000004347 -0.000002313 44 1 -0.000000155 0.000001613 0.000006552 45 1 0.000000481 -0.000003101 -0.000002591 46 1 -0.000000292 0.000001675 -0.000000438 47 1 0.000000271 -0.000001852 -0.000002146 48 1 -0.000000509 0.000002936 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006552 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000035 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= 0.00D+00 DEPred=-1.21D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00185 0.00320 0.00357 0.00513 0.00592 Eigenvalues --- 0.00859 0.00930 0.01189 0.01449 0.01504 Eigenvalues --- 0.01702 0.01856 0.01954 0.02100 0.02102 Eigenvalues --- 0.02148 0.02159 0.02173 0.02197 0.02205 Eigenvalues --- 0.02213 0.02218 0.02227 0.02245 0.02251 Eigenvalues --- 0.02263 0.02277 0.02289 0.02320 0.02472 Eigenvalues --- 0.02512 0.02680 0.02827 0.03270 0.03903 Eigenvalues --- 0.04941 0.05170 0.05294 0.05571 0.05611 Eigenvalues --- 0.05692 0.06031 0.06461 0.06547 0.06964 Eigenvalues --- 0.07619 0.08317 0.08426 0.09318 0.12358 Eigenvalues --- 0.14652 0.15209 0.15550 0.15932 0.15982 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16030 0.16097 0.16146 0.16421 0.17094 Eigenvalues --- 0.17595 0.19473 0.20117 0.21973 0.22235 Eigenvalues --- 0.22813 0.23023 0.23324 0.23911 0.24027 Eigenvalues --- 0.24211 0.24746 0.24814 0.25009 0.25181 Eigenvalues --- 0.25395 0.25858 0.26010 0.26539 0.27426 Eigenvalues --- 0.28378 0.29067 0.29621 0.30425 0.31871 Eigenvalues --- 0.32527 0.32750 0.33689 0.34494 0.34519 Eigenvalues --- 0.34558 0.34622 0.34686 0.34870 0.35066 Eigenvalues --- 0.35427 0.35489 0.35542 0.35578 0.35658 Eigenvalues --- 0.35740 0.35788 0.36022 0.36059 0.36228 Eigenvalues --- 0.36400 0.40472 0.41326 0.42066 0.42630 Eigenvalues --- 0.42988 0.43541 0.44320 0.45857 0.46361 Eigenvalues --- 0.46536 0.46832 0.47500 0.47753 0.47901 Eigenvalues --- 0.47972 0.49137 0.49918 0.50261 0.51991 Eigenvalues --- 0.52485 0.53610 0.55002 0.56387 0.61141 Eigenvalues --- 0.64513 0.65398 1.28767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.92694420D-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= 1.84548845D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004373 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 -0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84880 0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 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=-1.867841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763099 -1.701496 2.596172 2 9 0 -3.549693 -0.999421 1.766640 3 9 0 -6.991891 -0.956789 -1.398843 4 8 0 -0.814836 0.236359 -1.265755 5 7 0 -2.119025 2.019102 0.700636 6 7 0 1.555728 -1.052755 0.249883 7 7 0 -1.848829 2.725733 -0.421648 8 7 0 -3.658601 3.572134 0.623556 9 7 0 8.633006 0.990586 -1.670390 10 6 0 -1.514118 -0.222419 -0.134662 11 6 0 -0.878740 -1.580936 0.288741 12 6 0 -1.367027 0.817481 1.003917 13 6 0 -2.998757 -0.433019 -0.467687 14 6 0 -0.818927 -2.561887 -0.886678 15 6 0 0.489455 -1.408514 0.897784 16 6 0 -3.943050 -0.805876 0.487410 17 6 0 -3.470912 -0.247672 -1.767039 18 6 0 2.658962 -0.984342 1.074871 19 6 0 -5.286156 -0.988159 0.208278 20 6 0 -4.810082 -0.419957 -2.100251 21 6 0 -3.203598 2.529745 1.300530 22 6 0 2.417505 -1.300502 2.383252 23 6 0 -5.695426 -0.787295 -1.100562 24 6 0 3.954000 -0.573998 0.498483 25 6 0 -2.799160 3.644565 -0.421964 26 6 0 5.152199 -0.726579 1.207365 27 6 0 3.990389 -0.016980 -0.785721 28 6 0 6.357607 -0.323810 0.655605 29 6 0 5.190404 0.387291 -1.349041 30 6 0 6.379634 0.236254 -0.627192 31 6 0 7.625817 0.653150 -1.204252 32 1 0 -1.530271 -1.997725 1.061566 33 1 0 -0.312853 1.081532 1.107291 34 1 0 -1.734965 0.429356 1.952545 35 1 0 -0.160240 -2.178857 -1.666868 36 1 0 -1.815058 -2.714628 -1.308685 37 1 0 -0.436409 -3.527129 -0.546841 38 1 0 -1.012601 1.183190 -1.366195 39 1 0 -2.758078 0.032978 -2.532507 40 1 0 -5.983072 -1.274450 0.985466 41 1 0 -5.163996 -0.273642 -3.113401 42 1 0 -3.612917 2.120618 2.212767 43 1 0 3.102414 -1.307331 3.218119 44 1 0 -2.866825 4.390543 -1.200567 45 1 0 5.152735 -1.174267 2.194888 46 1 0 3.064082 0.097132 -1.336015 47 1 0 7.280635 -0.446736 1.210478 48 1 0 5.210044 0.820234 -2.342708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447608 0.000000 3 F 8.755262 4.676625 0.000000 4 O 4.599961 4.266382 6.292640 0.000000 5 N 5.073712 3.506374 6.083466 2.957325 0.000000 6 N 2.560117 5.326229 8.705704 3.094922 4.810747 7 N 5.960685 4.643094 6.400544 2.824648 1.353460 8 N 7.159178 4.713558 5.975957 4.773248 2.188183 9 N 9.348063 12.813722 15.748124 9.486533 11.058290 10 C 3.851083 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107465 6.372449 2.392301 3.829914 12 C 3.663053 2.940563 6.368703 2.407079 1.449611 13 C 5.014761 2.369928 4.133583 2.419605 2.855136 14 C 3.920883 4.115639 6.398760 2.823809 5.019490 15 C 1.745062 4.151745 7.838947 3.014578 4.311796 16 C 5.234200 1.352264 3.588337 3.734376 3.369426 17 C 6.251245 3.613616 3.610499 2.745963 3.613209 18 C 2.534356 6.247093 9.962881 4.363017 5.655961 19 C 6.542506 2.333222 2.343790 4.864661 4.395083 20 C 7.399938 4.108187 2.353817 4.133899 4.586475 21 C 5.942792 3.576599 5.813235 4.189466 1.340496 22 C 1.715573 6.006523 10.146877 5.111284 5.867800 23 C 7.497611 3.587481 1.341089 4.989521 4.889870 24 C 3.981632 7.621982 11.115705 5.148884 6.606562 25 C 7.097831 5.188439 6.301249 4.033037 2.089245 26 C 4.705682 8.724114 12.422731 6.530626 7.788854 27 C 4.968922 8.020759 11.039457 4.835783 6.609071 28 C 6.079665 9.992269 13.521483 7.446431 8.794575 29 C 6.287191 9.381884 12.256318 6.007714 7.764775 30 C 6.759468 10.288288 13.446802 7.222753 8.784582 31 C 8.190511 11.681148 14.707384 8.451161 10.022793 32 H 2.775305 2.360467 6.080004 3.304452 4.075758 33 H 3.334619 3.904131 7.419232 2.568589 2.075250 34 H 3.345910 2.317154 6.386585 3.352810 2.059629 35 H 4.387932 4.966733 6.945267 2.534296 5.202381 36 H 4.787613 3.925368 5.467881 3.116185 5.151501 37 H 3.827569 4.629691 7.092736 3.850180 5.928581 38 H 5.212953 4.584243 6.350786 0.972465 2.488918 39 H 6.458362 4.491678 4.493329 2.328565 3.847894 40 H 6.948926 2.570449 2.608362 5.836198 5.085221 41 H 8.352751 5.191101 2.597614 4.752798 5.392161 42 H 5.822806 3.152407 5.825086 4.845596 2.128041 43 H 2.452463 6.815580 11.105594 6.150850 6.683286 44 H 8.043912 6.190504 6.756437 4.633805 3.130097 45 H 4.439358 8.714713 12.667049 7.041151 8.081391 46 H 4.898130 7.387213 10.111245 3.882051 5.891224 47 H 6.780327 10.858673 14.518047 8.493232 9.731079 48 H 7.108233 9.845348 12.366726 6.148164 8.025863 6 7 8 9 10 6 N 0.000000 7 N 5.130197 0.000000 8 N 6.979861 2.254800 0.000000 9 N 7.612526 10.697614 12.767545 0.000000 10 C 3.203324 2.980938 4.424063 10.334117 0.000000 11 C 2.491409 4.471367 5.864628 10.046105 1.558379 12 C 3.550894 2.430184 3.603346 10.352901 1.548996 13 C 4.652130 3.361869 4.203267 11.780113 1.536037 14 C 3.034508 5.407021 6.926094 10.127848 2.553807 15 C 1.297412 4.929551 6.487560 8.869534 2.546973 16 C 5.509439 4.205284 4.389353 12.885672 2.574316 17 C 5.475695 3.644499 4.510110 12.167476 2.548399 18 C 1.379280 6.026973 7.802357 6.864838 4.411133 19 C 6.842316 5.099512 4.859801 14.184072 3.864225 20 C 6.815210 4.634877 4.968080 13.523721 3.842647 21 C 6.048913 2.199934 1.323592 12.300430 3.533911 22 C 2.314152 6.502279 7.984872 7.766180 4.791640 23 C 7.380610 5.253437 5.111347 14.449552 4.328439 24 C 2.458194 6.738522 8.669357 5.389345 5.515867 25 C 6.440593 1.321886 1.355359 11.802398 4.085026 26 C 3.736010 7.974116 9.820895 4.831785 6.818724 27 C 2.841281 6.461539 8.565912 4.832362 5.546682 28 C 4.873809 8.820757 10.747271 3.509320 7.911944 29 C 4.223880 7.475237 9.609332 3.509806 6.840839 30 C 5.069603 8.599264 10.651696 2.595181 7.922392 31 C 6.470750 9.730210 11.798282 1.159990 9.243866 32 H 3.327940 4.961094 5.978710 10.940100 2.140779 33 H 2.963430 2.720344 4.198944 9.367613 2.164664 34 H 3.990535 3.305011 3.917096 10.997066 2.197729 35 H 2.808307 5.334501 7.110448 9.347008 2.829892 36 H 4.068556 5.512304 6.830490 11.091505 2.771282 37 H 3.275043 6.411621 7.883647 10.194430 3.500351 38 H 3.769280 1.992708 4.082583 9.652324 1.934924 39 H 5.246850 3.540253 4.826728 11.463728 2.713361 40 H 7.577845 5.922280 5.387348 15.027099 4.725781 41 H 7.554693 5.218440 5.569655 13.929746 4.711382 42 H 6.374801 3.227741 2.152807 12.896453 3.924945 43 H 3.356706 7.350395 8.732254 7.730808 5.807800 44 H 7.161862 2.101101 2.150378 12.001107 4.923961 45 H 4.090998 8.430786 10.130995 5.633760 7.125991 46 H 2.472336 5.646442 7.817291 5.650043 4.743973 47 H 5.836485 9.801811 11.668877 3.492020 8.899854 48 H 4.856299 7.559701 9.748054 3.492521 7.153807 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528223 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900491 3.870881 2.495283 0.000000 16 C 3.167046 3.088359 1.393887 3.838207 4.492068 17 C 3.566956 3.638555 1.394847 3.628175 4.912570 18 C 3.672773 4.411371 5.890096 4.293255 2.217667 19 C 4.447828 4.387818 2.448940 4.861244 5.831792 20 C 4.744534 4.798097 2.438510 4.689343 6.168512 21 C 4.829739 2.528403 3.456374 6.032848 5.413939 22 C 3.915463 4.550945 6.181931 4.770538 2.436321 23 C 5.075480 5.073379 2.792502 5.193763 6.529323 24 C 4.940981 5.523134 7.020982 5.352682 3.585935 25 C 5.612395 3.475132 4.082722 6.531258 6.171736 26 C 6.160034 6.702673 8.326467 6.588453 4.722506 27 C 5.225786 5.709732 7.008737 5.442083 4.126390 28 C 7.353888 7.816254 9.424184 7.673999 5.972473 29 C 6.587166 6.980070 8.277201 6.709955 5.511085 30 C 7.538243 7.937827 9.403594 7.727626 6.302779 31 C 8.918950 9.261440 10.705319 9.041627 7.719889 32 H 1.093373 2.820524 2.635028 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184080 2.624485 34 H 2.746387 1.088996 2.863281 4.224671 3.072187 35 H 2.167524 4.191357 3.541633 1.090540 2.755535 36 H 2.171110 4.245545 2.704471 1.092564 3.447494 37 H 2.163682 4.706011 4.018136 1.092475 2.726296 38 H 3.224457 2.424210 2.713718 3.780615 3.754824 39 H 3.754473 3.880305 2.130390 3.633509 4.938751 40 H 5.160772 5.067977 3.424295 5.641880 6.474509 41 H 5.625567 5.706122 3.422494 5.392030 7.024176 42 H 4.987895 2.864176 3.752744 6.272064 5.568968 43 H 4.950324 5.421570 7.181495 5.813793 3.495962 44 H 6.467541 4.458241 4.880703 7.254564 7.021165 45 H 6.338570 6.920460 8.607297 6.861653 4.845981 46 H 4.582749 5.062501 6.147607 4.727583 3.726330 47 H 8.289234 8.742023 10.415485 8.629880 6.866070 48 H 7.054320 7.379551 8.512976 7.064507 6.144271 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630499 6.796653 0.000000 19 C 1.383863 2.783039 7.992241 0.000000 20 C 2.756205 1.390714 8.135511 2.424625 0.000000 21 C 3.512025 4.146744 6.838812 4.231514 4.779837 22 C 6.655489 7.280578 1.367523 8.010897 8.550741 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900460 7.769710 1.475712 9.253985 9.142553 25 C 4.684215 4.172527 7.311525 5.295704 4.835368 26 C 9.124044 9.134247 2.510025 10.489321 10.501494 27 C 8.073578 7.529091 2.484006 9.380059 8.907225 28 C 10.313302 10.122983 3.780483 11.671276 11.503097 29 C 9.392347 8.694613 3.763632 10.680610 10.061097 30 C 10.434854 9.928076 4.269692 11.759586 11.305319 31 C 11.782578 11.147449 5.704860 13.092295 12.514230 32 H 2.751665 3.850945 4.310081 3.981708 4.821161 33 H 4.138222 4.472347 3.619471 5.461280 5.724321 34 H 2.923705 4.160190 4.698452 4.202710 5.157792 35 H 4.564607 3.834065 4.109976 5.586497 4.990248 36 H 3.376039 3.006295 5.356499 4.162980 3.855160 37 H 4.557568 4.631623 4.321694 5.525996 5.585393 38 H 3.997470 2.872514 4.912980 5.045493 4.186858 39 H 3.350781 1.082977 6.587294 3.865980 2.145394 40 H 2.151584 3.865424 8.647365 1.082440 3.409944 41 H 3.839248 2.163307 8.901988 3.399854 1.083114 42 H 3.413240 4.633337 7.090278 4.059827 5.146828 43 H 7.572766 8.317649 2.212348 8.917911 9.574971 44 H 5.568689 4.711566 8.037495 6.063698 5.265604 45 H 9.261991 9.535341 2.740330 10.627874 10.875427 46 H 7.296588 6.558263 2.673215 8.560910 7.928044 47 H 11.252684 11.158001 4.654811 12.618311 12.535831 48 H 9.717660 8.765319 4.630805 10.952079 10.099494 21 22 23 24 25 21 C 0.000000 22 C 6.887662 0.000000 23 C 4.793455 8.844207 0.000000 24 C 7.842685 2.537908 9.783346 0.000000 25 C 2.091263 7.715991 5.337625 8.015526 0.000000 26 C 8.968371 3.031608 11.090590 1.400527 9.218770 27 C 7.911491 3.763480 9.721498 1.400276 7.722513 28 C 9.998767 4.411699 12.189116 2.421695 10.037705 29 C 9.059228 4.946476 10.951835 2.422007 8.677698 30 C 10.040645 5.207961 12.127606 2.794165 9.793312 31 C 11.272612 6.619173 13.399297 4.229355 10.873853 32 H 4.832713 4.221127 4.846489 5.693969 5.970459 33 H 3.238992 3.841487 6.110583 4.617083 3.884518 34 H 2.644549 4.518952 5.146548 5.956957 4.136227 35 H 6.343375 4.880549 5.735454 4.918464 6.513518 36 H 6.019925 5.791782 4.337648 6.413281 6.495696 37 H 6.910560 4.657052 5.955717 5.393456 7.551912 38 H 3.704740 5.656209 5.087458 5.588547 3.184608 39 H 4.596141 7.261509 3.369174 7.389676 4.183256 40 H 4.721932 8.516113 2.161383 9.973624 6.026182 41 H 5.584347 9.420552 2.144243 9.811920 5.309296 42 H 1.080325 6.935352 4.875547 8.213279 3.150623 43 H 7.626670 1.079884 9.814451 2.942685 8.520567 44 H 3.135518 8.553122 5.900932 8.605643 1.080409 45 H 9.184110 2.744612 11.344264 2.162192 9.659280 46 H 7.221689 4.025468 8.807192 2.146568 6.913565 47 H 10.898930 5.074874 13.184652 3.404355 11.000267 48 H 9.326574 5.884768 11.093077 3.404982 8.707092 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720293 2.453951 2.454156 1.435191 32 H 6.803858 6.149269 8.073748 7.527736 8.391017 33 H 5.757263 4.827847 6.831840 6.066414 6.965078 34 H 7.023141 6.362153 8.230373 7.672221 8.516986 35 H 6.212273 4.762127 7.163617 5.942687 7.048663 36 H 7.669779 6.422928 8.738815 7.661594 8.736424 37 H 6.492523 5.654622 7.606955 6.901249 7.786395 38 H 6.948035 5.177573 7.789652 6.253880 7.489189 39 H 8.782713 6.971052 9.663698 8.043911 9.336452 40 H 11.150949 10.207265 12.381635 11.535072 12.558639 41 H 11.193661 9.449165 12.122510 10.524419 11.819332 42 H 9.270632 8.448106 10.383223 9.653463 10.557806 43 H 2.929509 4.299330 4.257942 5.300038 5.282920 44 H 9.812636 8.162091 10.524288 8.998167 10.153023 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279446 3.311498 0.000000 34 H 9.881280 2.593543 1.778255 0.000000 35 H 8.298010 3.058455 4.283618 4.731034 0.000000 36 H 10.024118 2.492618 4.743878 4.530637 1.775885 37 H 9.105295 2.474386 4.898078 4.856640 1.774421 38 H 8.656179 4.034876 2.572569 3.479096 3.481419 39 H 10.486856 4.306812 4.508516 4.617311 3.519987 40 H 13.918060 4.511802 6.141406 4.678099 6.462059 41 H 12.964687 5.797134 6.571477 6.157618 5.546158 42 H 11.838016 4.756409 3.632106 2.540626 6.742257 43 H 6.622842 5.156466 4.671864 5.293203 5.938651 44 H 11.138387 6.907502 4.774781 5.187892 7.120397 45 H 4.583639 6.828255 6.012000 7.076069 6.644552 46 H 4.597385 5.589714 4.282812 5.827165 3.960535 47 H 2.675785 8.947615 7.746439 9.088413 8.163699 48 H 2.675810 8.059890 6.517144 8.175276 6.187993 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979979 4.815646 0.000000 39 H 3.152201 4.691203 2.393734 0.000000 40 H 4.970874 6.179645 6.022947 4.948342 0.000000 41 H 4.520044 6.286692 4.733833 2.493972 4.298048 42 H 6.246000 7.042917 4.522099 5.254200 4.318610 43 H 6.830371 5.623672 6.644695 8.319345 9.355848 44 H 7.183408 8.308057 3.708462 4.557879 6.825092 45 H 7.949708 6.655190 7.500018 9.294442 11.201738 46 H 5.631407 5.100147 4.218978 5.944178 9.440419 47 H 9.706757 8.492923 8.835930 10.724543 13.291413 48 H 7.931992 7.348954 6.309249 8.009167 11.863823 41 42 43 44 45 41 H 0.000000 42 H 6.042052 0.000000 43 H 10.463756 7.606394 0.000000 44 H 5.539905 4.166540 9.360682 0.000000 45 H 11.637181 9.364466 2.295327 10.334871 0.000000 46 H 8.426021 7.827558 4.765934 7.323072 4.294904 47 H 13.175535 11.236785 4.714740 11.497102 2.454857 48 H 10.459983 10.014389 6.315967 8.904348 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833758 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9418944395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8997771384 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 2771. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2273 1747. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2771. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3610 233. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000514 -0.000003469 -0.000002337 2 9 0.000000387 -0.000002250 -0.000000340 3 9 -0.000000401 0.000002001 0.000000432 4 8 -0.000000355 0.000001727 0.000000575 5 7 -0.000000011 -0.000000865 0.000003238 6 7 -0.000000079 -0.000000443 -0.000001514 7 7 0.000000082 0.000000536 0.000003998 8 7 0.000000257 -0.000000921 0.000005597 9 7 -0.000000477 0.000001879 -0.000000505 10 6 -0.000000028 0.000000128 0.000000267 11 6 0.000000018 -0.000000268 -0.000001749 12 6 0.000000299 -0.000001384 0.000001379 13 6 -0.000000131 0.000000685 0.000000216 14 6 -0.000000255 0.000001105 -0.000003102 15 6 0.000000290 -0.000001243 -0.000001889 16 6 0.000000237 -0.000000516 -0.000000035 17 6 -0.000000432 0.000002429 0.000000558 18 6 0.000000276 -0.000001457 -0.000001742 19 6 -0.000000152 -0.000000162 -0.000000115 20 6 -0.000000461 0.000002841 0.000000662 21 6 0.000000461 -0.000001571 0.000004239 22 6 0.000000549 -0.000003286 -0.000002137 23 6 -0.000000145 0.000001547 0.000000513 24 6 0.000000116 -0.000000830 -0.000001540 25 6 0.000000057 0.000000602 0.000005678 26 6 0.000000275 -0.000001748 -0.000002084 27 6 -0.000000199 0.000000921 -0.000000816 28 6 0.000000020 -0.000001084 -0.000001758 29 6 -0.000000226 0.000001544 -0.000000487 30 6 -0.000000121 0.000000643 -0.000001073 31 6 -0.000000076 0.000001399 -0.000000830 32 1 0.000000219 -0.000001414 -0.000002108 33 1 0.000000304 -0.000001470 0.000001606 34 1 0.000000432 -0.000002547 0.000001071 35 1 -0.000000451 0.000002151 -0.000002672 36 1 -0.000000373 0.000001721 -0.000003038 37 1 -0.000000204 0.000000682 -0.000004433 38 1 -0.000000230 0.000001826 0.000001893 39 1 -0.000000541 0.000003382 0.000000804 40 1 0.000000235 -0.000001168 -0.000000172 41 1 -0.000000714 0.000004203 0.000000944 42 1 0.000000527 -0.000002809 0.000003724 43 1 0.000000716 -0.000004334 -0.000002308 44 1 -0.000000157 0.000001628 0.000006536 45 1 0.000000471 -0.000003032 -0.000002543 46 1 -0.000000303 0.000001606 -0.000000478 47 1 0.000000285 -0.000001800 -0.000002102 48 1 -0.000000505 0.000002886 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006536 RMS 0.000001801 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 0.000000041 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= 3.55D-11 DEPred=-1.87D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00184 0.00318 0.00354 0.00528 0.00592 Eigenvalues --- 0.00861 0.00923 0.01209 0.01453 0.01502 Eigenvalues --- 0.01701 0.01857 0.01952 0.02098 0.02102 Eigenvalues --- 0.02149 0.02162 0.02173 0.02197 0.02205 Eigenvalues --- 0.02214 0.02218 0.02227 0.02244 0.02252 Eigenvalues --- 0.02264 0.02277 0.02289 0.02321 0.02474 Eigenvalues --- 0.02512 0.02679 0.02832 0.03236 0.03910 Eigenvalues --- 0.04945 0.05185 0.05290 0.05567 0.05612 Eigenvalues --- 0.05692 0.06015 0.06451 0.06539 0.06977 Eigenvalues --- 0.07619 0.08322 0.08471 0.09312 0.12363 Eigenvalues --- 0.14595 0.15271 0.15608 0.15929 0.15992 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16009 Eigenvalues --- 0.16029 0.16095 0.16148 0.16427 0.17093 Eigenvalues --- 0.17592 0.19483 0.20118 0.21975 0.22219 Eigenvalues --- 0.22806 0.22963 0.23324 0.23907 0.24076 Eigenvalues --- 0.24196 0.24743 0.24835 0.25013 0.25194 Eigenvalues --- 0.25390 0.25853 0.26022 0.26561 0.27396 Eigenvalues --- 0.28413 0.29049 0.29632 0.30547 0.31881 Eigenvalues --- 0.32524 0.32781 0.33698 0.34515 0.34521 Eigenvalues --- 0.34568 0.34648 0.34723 0.34889 0.35063 Eigenvalues --- 0.35440 0.35489 0.35547 0.35578 0.35655 Eigenvalues --- 0.35736 0.35793 0.36024 0.36062 0.36222 Eigenvalues --- 0.36421 0.40467 0.41406 0.42068 0.42633 Eigenvalues --- 0.42994 0.43544 0.44270 0.45840 0.46438 Eigenvalues --- 0.46555 0.46836 0.47523 0.47756 0.47906 Eigenvalues --- 0.47980 0.49117 0.49928 0.50169 0.52051 Eigenvalues --- 0.52482 0.53601 0.55008 0.56387 0.61209 Eigenvalues --- 0.64686 0.65388 1.28883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.97946466D-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= 1.84419750D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004360 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 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 -0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 -0.00000 0.00000 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0.00000 0.00000 0.00000 1.20388 D48 -3.07139 0.00000 0.00000 -0.00000 -0.00000 -3.07139 D49 0.06378 0.00000 0.00000 -0.00000 -0.00000 0.06378 D50 1.14894 -0.00000 0.00000 -0.00000 -0.00000 1.14894 D51 -1.99907 -0.00000 0.00000 -0.00000 -0.00000 -1.99907 D52 -0.96976 0.00000 0.00000 -0.00000 -0.00000 -0.96976 D53 2.16542 -0.00000 0.00000 -0.00000 -0.00000 2.16542 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98381 -0.00000 0.00000 -0.00000 -0.00000 -0.98381 D56 -3.07151 -0.00000 0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07249 0.00000 0.00000 -0.00000 -0.00000 -1.07249 D58 3.10833 0.00000 0.00000 -0.00000 -0.00000 3.10833 D59 1.02062 -0.00000 0.00000 -0.00000 -0.00000 1.02062 D60 -3.12413 0.00000 0.00000 0.00000 0.00000 -3.12413 D61 1.05669 0.00000 0.00000 0.00000 0.00000 1.05669 D62 -1.03101 0.00000 0.00000 0.00000 0.00000 -1.03101 D63 1.93003 -0.00000 0.00000 -0.00001 -0.00001 1.93001 D64 -1.22219 -0.00000 0.00000 -0.00001 -0.00001 -1.22220 D65 -2.17097 -0.00000 0.00000 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0.00000 3.13449 D84 -0.00675 -0.00000 0.00000 0.00000 0.00000 -0.00675 D85 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12333 -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 -2.92637 D90 0.21691 -0.00000 0.00000 -0.00006 -0.00006 0.21685 D91 0.22996 -0.00000 0.00000 -0.00007 -0.00007 0.22990 D92 -2.91000 -0.00000 0.00000 -0.00007 -0.00007 -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 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13064 0.00000 0.00000 -0.00000 -0.00000 -3.13064 D102 0.02405 -0.00000 0.00000 -0.00001 -0.00001 0.02405 D103 0.00933 0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11916 -0.00000 0.00000 -0.00001 -0.00001 -3.11917 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00623 -0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13695 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 3.12347 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01142 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 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.828099D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763098 -1.701489 2.596168 2 9 0 -3.549697 -0.999440 1.766630 3 9 0 -6.991886 -0.956781 -1.398862 4 8 0 -0.814834 0.236378 -1.265745 5 7 0 -2.119035 2.019097 0.700659 6 7 0 1.555731 -1.052755 0.249879 7 7 0 -1.848838 2.725740 -0.421616 8 7 0 -3.658619 3.572122 0.623590 9 7 0 8.633013 0.990555 -1.670408 10 6 0 -1.514119 -0.222413 -0.134658 11 6 0 -0.878738 -1.580932 0.288734 12 6 0 -1.367034 0.817476 1.003931 13 6 0 -2.998756 -0.433013 -0.467689 14 6 0 -0.818922 -2.561875 -0.886692 15 6 0 0.489457 -1.408512 0.897779 16 6 0 -3.943050 -0.805882 0.487401 17 6 0 -3.470908 -0.247653 -1.767040 18 6 0 2.658964 -0.984338 1.074869 19 6 0 -5.286156 -0.988165 0.208263 20 6 0 -4.810076 -0.419936 -2.100258 21 6 0 -3.203612 2.529730 1.300556 22 6 0 2.417504 -1.300494 2.383250 23 6 0 -5.695423 -0.787288 -1.100576 24 6 0 3.954003 -0.573999 0.498480 25 6 0 -2.799174 3.644567 -0.421927 26 6 0 5.152193 -0.726508 1.207392 27 6 0 3.990403 -0.017059 -0.785758 28 6 0 6.357601 -0.323747 0.655629 29 6 0 5.190420 0.387203 -1.349082 30 6 0 6.379640 0.236238 -0.627203 31 6 0 7.625824 0.653125 -1.204267 32 1 0 -1.530268 -1.997729 1.061556 33 1 0 -0.312861 1.081529 1.107309 34 1 0 -1.734973 0.429341 1.952554 35 1 0 -0.160236 -2.178837 -1.666880 36 1 0 -1.815052 -2.714615 -1.308700 37 1 0 -0.436401 -3.527118 -0.546862 38 1 0 -1.012602 1.183209 -1.366176 39 1 0 -2.758073 0.033008 -2.532504 40 1 0 -5.983073 -1.274466 0.985447 41 1 0 -5.163988 -0.273611 -3.113407 42 1 0 -3.612932 2.120592 2.212787 43 1 0 3.102410 -1.307324 3.218120 44 1 0 -2.866841 4.390553 -1.200522 45 1 0 5.152722 -1.174131 2.194945 46 1 0 3.064104 0.096998 -1.336076 47 1 0 7.280622 -0.446616 1.210528 48 1 0 5.210067 0.820084 -2.342776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447607 0.000000 3 F 8.755264 4.676625 0.000000 4 O 4.599953 4.266382 6.292640 0.000000 5 N 5.073698 3.506374 6.083463 2.957325 0.000000 6 N 2.560116 5.326234 8.705706 3.094924 4.810757 7 N 5.960671 4.643093 6.400540 2.824649 1.353460 8 N 7.159164 4.713554 5.975948 4.773247 2.188183 9 N 9.348066 12.813733 15.748122 9.486536 11.058319 10 C 3.851077 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107464 6.372451 2.392301 3.829913 12 C 3.663041 2.940564 6.368702 2.407079 1.449611 13 C 5.014759 2.369928 4.133583 2.419605 2.855134 14 C 3.920889 4.115636 6.398760 2.823813 5.019491 15 C 1.745062 4.151748 7.838948 3.014576 4.311797 16 C 5.234200 1.352264 3.588337 3.734376 3.369424 17 C 6.251243 3.613616 3.610499 2.745963 3.613206 18 C 2.534357 6.247098 9.962882 4.363014 5.655965 19 C 6.542507 2.333222 2.343790 4.864661 4.395080 20 C 7.399937 4.108187 2.353817 4.133899 4.586472 21 C 5.942779 3.576596 5.813229 4.189465 1.340496 22 C 1.715573 6.006525 10.146878 5.111277 5.867793 23 C 7.497611 3.587481 1.341089 4.989521 4.889866 24 C 3.981633 7.621989 11.115706 5.148884 6.606574 25 C 7.097817 5.188437 6.301241 4.033037 2.089245 26 C 4.705682 8.724112 12.422731 6.530618 7.788831 27 C 4.968926 8.020777 11.039459 4.835796 6.609130 28 C 6.079665 9.992270 13.521482 7.446425 8.794562 29 C 6.287194 9.381902 12.256319 6.007726 7.764834 30 C 6.759471 10.288298 13.446801 7.222755 8.784605 31 C 8.190514 11.681159 14.707383 8.451164 10.022819 32 H 2.775306 2.360467 6.080008 3.304452 4.075756 33 H 3.334604 3.904132 7.419230 2.568588 2.075250 34 H 3.345898 2.317155 6.386585 3.352810 2.059629 35 H 4.387936 4.966731 6.945264 2.534299 5.202383 36 H 4.787618 3.925363 5.467881 3.116190 5.151501 37 H 3.827579 4.629688 7.092737 3.850183 5.928581 38 H 5.212942 4.584244 6.350785 0.972465 2.488918 39 H 6.458359 4.491678 4.493329 2.328565 3.847891 40 H 6.948928 2.570449 2.608362 5.836198 5.085219 41 H 8.352751 5.191101 2.597614 4.752798 5.392157 42 H 5.822794 3.152405 5.825081 4.845596 2.128041 43 H 2.452462 6.815581 11.105594 6.150842 6.683276 44 H 8.043898 6.190502 6.756428 4.633805 3.130097 45 H 4.439356 8.714704 12.667052 7.041139 8.081340 46 H 4.898135 7.387241 10.111247 3.882078 5.891323 47 H 6.780326 10.858668 14.518046 8.493222 9.731047 48 H 7.108237 9.845373 12.366725 6.148182 8.025950 6 7 8 9 10 6 N 0.000000 7 N 5.130207 0.000000 8 N 6.979870 2.254800 0.000000 9 N 7.612526 10.697643 12.767582 0.000000 10 C 3.203328 2.980938 4.424062 10.334123 0.000000 11 C 2.491409 4.471367 5.864626 10.046103 1.558379 12 C 3.550903 2.430184 3.603345 10.352922 1.548996 13 C 4.652132 3.361868 4.203263 11.780116 1.536037 14 C 3.034504 5.407023 6.926092 10.127835 2.553808 15 C 1.297412 4.929551 6.487560 8.869533 2.546973 16 C 5.509442 4.205282 4.389348 12.885678 2.574316 17 C 5.475697 3.644495 4.510103 12.167474 2.548398 18 C 1.379280 6.026975 7.802361 6.864839 4.411134 19 C 6.842318 5.099509 4.859794 14.184076 3.864225 20 C 6.815211 4.634873 4.968071 13.523717 3.842647 21 C 6.048922 2.199934 1.323592 12.300463 3.533910 22 C 2.314152 6.502270 7.984865 7.766183 4.791636 23 C 7.380612 5.253434 5.111338 14.449551 4.328439 24 C 2.458194 6.738533 8.669371 5.389345 5.515870 25 C 6.440602 1.321886 1.355359 11.802432 4.085025 26 C 3.736015 7.974091 9.820869 4.831785 6.818719 27 C 2.841274 6.461601 8.565980 4.832362 5.546698 28 C 4.873812 8.820742 10.747255 3.509321 7.911940 29 C 4.223875 7.475299 9.609403 3.509806 6.840854 30 C 5.069603 8.599287 10.651725 2.595181 7.922398 31 C 6.470749 9.730236 11.798316 1.159990 9.243873 32 H 3.327940 4.961093 5.978707 10.940098 2.140779 33 H 2.963442 2.720344 4.198944 9.367639 2.164664 34 H 3.990543 3.305011 3.917096 10.997088 2.197729 35 H 2.808304 5.334504 7.110448 9.346994 2.829893 36 H 4.068554 5.512306 6.830487 11.091492 2.771282 37 H 3.275036 6.411623 7.883645 10.194411 3.500352 38 H 3.769284 1.992708 4.082583 9.652334 1.934924 39 H 5.246850 3.540248 4.826722 11.463723 2.713361 40 H 7.577848 5.922278 5.387342 15.027105 4.725781 41 H 7.554693 5.218435 5.569645 13.929739 4.711382 42 H 6.374811 3.227741 2.152807 12.896487 3.924945 43 H 3.356706 7.350384 8.732245 7.730816 5.807795 44 H 7.161871 2.101101 2.150378 12.001142 4.923960 45 H 4.091009 8.430732 10.130933 5.633759 7.125979 46 H 2.472322 5.646550 7.817403 5.650042 4.744001 47 H 5.836491 9.801775 11.668837 3.492021 8.899846 48 H 4.856291 7.559797 9.748161 3.492520 7.153828 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528222 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900491 3.870882 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838205 4.492070 17 C 3.566958 3.638553 1.394847 3.628177 4.912570 18 C 3.672774 4.411375 5.890097 4.293255 2.217667 19 C 4.447829 4.387818 2.448940 4.861242 5.831794 20 C 4.744535 4.798095 2.438510 4.689345 6.168513 21 C 4.829738 2.528402 3.456371 6.032847 5.413939 22 C 3.915464 4.550939 6.181930 4.770541 2.436321 23 C 5.075481 5.073379 2.792502 5.193762 6.529324 24 C 4.940980 5.523144 7.020984 5.352678 3.585935 25 C 5.612394 3.475132 4.082718 6.531258 6.171737 26 C 6.160041 6.702657 8.326464 6.588473 4.722510 27 C 5.225779 5.709778 7.008746 5.442048 4.126386 28 C 7.353892 7.816246 9.424182 7.674012 5.972476 29 C 6.587159 6.980115 8.277210 6.709922 5.511082 30 C 7.538242 7.937846 9.403598 7.727617 6.302779 31 C 8.918948 9.261460 10.705323 9.041616 7.719889 32 H 1.093373 2.820522 2.635030 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184081 2.624486 34 H 2.746386 1.088996 2.863281 4.224670 3.072188 35 H 2.167524 4.191358 3.541631 1.090540 2.755535 36 H 2.171110 4.245545 2.704471 1.092564 3.447494 37 H 2.163683 4.706011 4.018136 1.092475 2.726296 38 H 3.224457 2.424209 2.713717 3.780618 3.754822 39 H 3.754475 3.880303 2.130390 3.633513 4.938751 40 H 5.160773 5.067977 3.424295 5.641878 6.474512 41 H 5.625569 5.706120 3.422494 5.392032 7.024176 42 H 4.987894 2.864176 3.752741 6.272062 5.568969 43 H 4.950323 5.421562 7.181493 5.813796 3.495962 44 H 6.467540 4.458241 4.880700 7.254565 7.021165 45 H 6.338583 6.920421 8.607292 6.861694 4.845990 46 H 4.582734 5.062579 6.147623 4.727519 3.726322 47 H 8.289242 8.742000 10.415479 8.629905 6.866075 48 H 7.054308 7.379615 8.512989 7.064456 6.144265 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630502 6.796653 0.000000 19 C 1.383863 2.783039 7.992243 0.000000 20 C 2.756205 1.390714 8.135511 2.424625 0.000000 21 C 3.512022 4.146739 6.838817 4.231510 4.779831 22 C 6.655489 7.280576 1.367523 8.010899 8.550739 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900464 7.769709 1.475712 9.253988 9.142552 25 C 4.684211 4.172521 7.311528 5.295699 4.835361 26 C 9.124042 9.134245 2.510026 10.489321 10.501493 27 C 8.073590 7.529094 2.484007 9.380068 8.907225 28 C 10.313301 10.122980 3.780484 11.671276 11.503095 29 C 9.392358 8.694615 3.763632 10.680618 10.061096 30 C 10.434859 9.928075 4.269693 11.759590 11.305318 31 C 11.782584 11.147447 5.704861 13.092299 12.514227 32 H 2.751667 3.850949 4.310082 3.981711 4.821166 33 H 4.138222 4.472345 3.619476 5.461280 5.724319 34 H 2.923706 4.160189 4.698457 4.202711 5.157792 35 H 4.564604 3.834065 4.109976 5.586494 4.990247 36 H 3.376036 3.006299 5.356499 4.162976 3.855163 37 H 4.557567 4.631626 4.321693 5.525995 5.585396 38 H 3.997470 2.872513 4.912978 5.045492 4.186856 39 H 3.350781 1.082977 6.587292 3.865980 2.145394 40 H 2.151584 3.865424 8.647369 1.082440 3.409943 41 H 3.839248 2.163307 8.901987 3.399854 1.083114 42 H 3.413237 4.633334 7.090284 4.059823 5.146824 43 H 7.572766 8.317646 2.212349 8.917911 9.574969 44 H 5.568685 4.711559 8.037498 6.063693 5.265595 45 H 9.261986 9.535339 2.740332 10.627872 10.875427 46 H 7.296607 6.558269 2.673216 8.560923 7.928045 47 H 11.252680 11.157997 4.654811 12.618309 12.535829 48 H 9.717676 8.765322 4.630806 10.952090 10.099492 21 22 23 24 25 21 C 0.000000 22 C 6.887655 0.000000 23 C 4.793449 8.844208 0.000000 24 C 7.842698 2.537909 9.783347 0.000000 25 C 2.091263 7.715983 5.337618 8.015538 0.000000 26 C 8.968347 3.031604 11.090590 1.400527 9.218743 27 C 7.911554 3.763486 9.721501 1.400276 7.722580 28 C 9.998753 4.411698 12.189115 2.421696 10.037688 29 C 9.059292 4.946482 10.951838 2.422008 8.677768 30 C 10.040672 5.207964 12.127606 2.794166 9.793339 31 C 11.272643 6.619177 13.399297 4.229356 10.873885 32 H 4.832710 4.221127 4.846493 5.693969 5.970457 33 H 3.238992 3.841478 6.110582 4.617096 3.884518 34 H 2.644549 4.518948 5.146548 5.956967 4.136226 35 H 6.343376 4.880552 5.735451 4.918460 6.513520 36 H 6.019923 5.791785 4.337647 6.413278 6.495696 37 H 6.910559 4.657058 5.955718 5.393450 7.551913 38 H 3.704741 5.656201 5.087457 5.588549 3.184609 39 H 4.596136 7.261505 3.369173 7.389674 4.183251 40 H 4.721928 8.516116 2.161383 9.973629 6.026177 41 H 5.584341 9.420550 2.144243 9.811917 5.309287 42 H 1.080325 6.935348 4.875542 8.213292 3.150623 43 H 7.626661 1.079884 9.814450 2.942688 8.520556 44 H 3.135518 8.553113 5.900924 8.605654 1.080409 45 H 9.184054 2.744603 11.344265 2.162193 9.659220 46 H 7.221792 4.025477 8.807198 2.146568 6.913678 47 H 10.898895 5.074870 13.184650 3.404355 11.000227 48 H 9.326669 5.884775 11.093080 3.404982 8.707199 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803863 6.149262 8.073752 7.527730 8.391016 33 H 5.757242 4.827906 6.831829 6.066469 6.965100 34 H 7.023126 6.362197 8.230365 7.672264 8.517005 35 H 6.212294 4.762086 7.163631 5.942649 7.048652 36 H 7.669798 6.422895 8.738828 7.661562 8.736415 37 H 6.492550 5.654572 7.606973 6.901201 7.786380 38 H 6.948019 5.177604 7.789641 6.253910 7.489197 39 H 8.782710 6.971051 9.663694 8.043909 9.336448 40 H 11.150950 10.207275 12.381636 11.535082 12.558644 41 H 11.193660 9.449161 12.122507 10.524414 11.819328 42 H 9.270611 8.448167 10.383211 9.653525 10.557833 43 H 2.929502 4.299343 4.257940 5.300051 5.282928 44 H 9.812608 8.162160 10.524270 8.998240 10.153050 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279471 3.311496 0.000000 34 H 9.881301 2.593540 1.778255 0.000000 35 H 8.297997 3.058455 4.283621 4.731034 0.000000 36 H 10.024107 2.492618 4.743879 4.530635 1.775885 37 H 9.105278 2.474386 4.898079 4.856639 1.774421 38 H 8.656188 4.034876 2.572568 3.479096 3.481423 39 H 10.486852 4.306816 4.508514 4.617311 3.519988 40 H 13.918065 4.511804 6.141406 4.678100 6.462055 41 H 12.964681 5.797139 6.571475 6.157618 5.546158 42 H 11.838047 4.756405 3.632107 2.540627 6.742256 43 H 6.622849 5.156465 4.671854 5.293197 5.938654 44 H 11.138419 6.907501 4.774781 5.187891 7.120399 45 H 4.583638 6.828267 6.011951 7.076031 6.644595 46 H 4.597384 5.589702 4.282911 5.827236 3.960457 47 H 2.675786 8.947621 7.746410 9.088391 8.163727 48 H 2.675810 8.059880 6.517222 8.175336 6.187933 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979983 4.815648 0.000000 39 H 3.152208 4.691208 2.393732 0.000000 40 H 4.970869 6.179643 6.022947 4.948342 0.000000 41 H 4.520049 6.286696 4.733831 2.493972 4.298048 42 H 6.245996 7.042914 4.522099 5.254196 4.318605 43 H 6.830374 5.623679 6.644686 8.319340 9.355850 44 H 7.183409 8.308058 3.708463 4.557873 6.825087 45 H 7.949748 6.655250 7.499990 9.294441 11.201736 46 H 5.631348 5.100060 4.219039 5.944180 9.440434 47 H 9.706782 8.492959 8.835909 10.724538 13.291411 48 H 7.931942 7.348883 6.309296 8.009166 11.863836 41 42 43 44 45 41 H 0.000000 42 H 6.042047 0.000000 43 H 10.463754 7.606387 0.000000 44 H 5.539895 4.166540 9.360671 0.000000 45 H 11.637184 9.364412 2.295301 10.334810 0.000000 46 H 8.426017 7.827654 4.765951 7.323189 4.294904 47 H 13.175533 11.236752 4.714732 11.497059 2.454855 48 H 10.459975 10.014479 6.315983 8.904461 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627194 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9417487644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8996314622 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 1274. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2228. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1629 979. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000514 -0.000003417 -0.000002308 2 9 0.000000370 -0.000002270 -0.000000375 3 9 -0.000000415 0.000001985 0.000000422 4 8 -0.000000288 0.000001630 0.000000582 5 7 0.000000163 -0.000000865 0.000003308 6 7 0.000000046 -0.000000453 -0.000001559 7 7 -0.000000058 0.000000554 0.000004093 8 7 0.000000361 -0.000000690 0.000005586 9 7 -0.000000372 0.000001916 -0.000000541 10 6 -0.000000009 0.000000131 0.000000233 11 6 0.000000055 -0.000000433 -0.000001782 12 6 0.000000296 -0.000001302 0.000001464 13 6 -0.000000133 0.000000641 0.000000260 14 6 -0.000000296 0.000001193 -0.000003027 15 6 0.000000156 -0.000001180 -0.000001851 16 6 0.000000219 -0.000000552 -0.000000034 17 6 -0.000000423 0.000002398 0.000000542 18 6 0.000000273 -0.000001444 -0.000001720 19 6 -0.000000109 -0.000000161 -0.000000073 20 6 -0.000000470 0.000002854 0.000000650 21 6 0.000000402 -0.000001739 0.000004149 22 6 0.000000543 -0.000003260 -0.000002205 23 6 -0.000000139 0.000001575 0.000000500 24 6 0.000000095 -0.000000833 -0.000001581 25 6 -0.000000022 0.000000629 0.000005559 26 6 0.000000234 -0.000001698 -0.000002050 27 6 -0.000000151 0.000000857 -0.000000792 28 6 0.000000138 -0.000001061 -0.000001839 29 6 -0.000000296 0.000001590 -0.000000518 30 6 -0.000000146 0.000000590 -0.000000971 31 6 -0.000000198 0.000001357 -0.000000803 32 1 0.000000185 -0.000001414 -0.000002152 33 1 0.000000292 -0.000001453 0.000001621 34 1 0.000000442 -0.000002538 0.000001083 35 1 -0.000000429 0.000002166 -0.000002716 36 1 -0.000000387 0.000001730 -0.000003048 37 1 -0.000000204 0.000000698 -0.000004429 38 1 -0.000000243 0.000001803 0.000001917 39 1 -0.000000579 0.000003350 0.000000791 40 1 0.000000225 -0.000001158 -0.000000172 41 1 -0.000000707 0.000004193 0.000000950 42 1 0.000000541 -0.000002840 0.000003752 43 1 0.000000719 -0.000004349 -0.000002317 44 1 -0.000000158 0.000001614 0.000006549 45 1 0.000000483 -0.000003112 -0.000002588 46 1 -0.000000287 0.000001681 -0.000000440 47 1 0.000000274 -0.000001855 -0.000002145 48 1 -0.000000507 0.000002942 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006549 RMS 0.000001802 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 0.000000041 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= -4.41D-11 DEPred=-1.83D-11 R= 2.41D+00 Trust test= 2.41D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00185 0.00320 0.00364 0.00510 0.00594 Eigenvalues --- 0.00860 0.00931 0.01184 0.01455 0.01504 Eigenvalues --- 0.01697 0.01857 0.01953 0.02100 0.02102 Eigenvalues --- 0.02148 0.02160 0.02173 0.02197 0.02205 Eigenvalues --- 0.02214 0.02218 0.02227 0.02247 0.02252 Eigenvalues --- 0.02264 0.02277 0.02289 0.02320 0.02471 Eigenvalues --- 0.02512 0.02679 0.02831 0.03293 0.03905 Eigenvalues --- 0.04942 0.05173 0.05299 0.05572 0.05611 Eigenvalues --- 0.05692 0.06031 0.06465 0.06548 0.06945 Eigenvalues --- 0.07619 0.08325 0.08424 0.09315 0.12354 Eigenvalues --- 0.14646 0.15196 0.15525 0.15929 0.15980 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16007 Eigenvalues --- 0.16030 0.16096 0.16145 0.16422 0.17094 Eigenvalues --- 0.17574 0.19489 0.20142 0.21975 0.22230 Eigenvalues --- 0.22810 0.23030 0.23313 0.23909 0.24028 Eigenvalues --- 0.24210 0.24746 0.24816 0.25011 0.25182 Eigenvalues --- 0.25397 0.25860 0.26015 0.26544 0.27424 Eigenvalues --- 0.28405 0.29053 0.29638 0.30391 0.31874 Eigenvalues --- 0.32520 0.32714 0.33685 0.34495 0.34518 Eigenvalues --- 0.34555 0.34627 0.34690 0.34872 0.35071 Eigenvalues --- 0.35425 0.35490 0.35542 0.35579 0.35659 Eigenvalues --- 0.35741 0.35790 0.36025 0.36060 0.36221 Eigenvalues --- 0.36394 0.40463 0.41332 0.42068 0.42624 Eigenvalues --- 0.42986 0.43543 0.44296 0.45868 0.46305 Eigenvalues --- 0.46542 0.46830 0.47509 0.47759 0.47907 Eigenvalues --- 0.47979 0.49159 0.49939 0.50268 0.52001 Eigenvalues --- 0.52473 0.53606 0.55020 0.56379 0.61143 Eigenvalues --- 0.64501 0.65394 1.28741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.03272159D-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= 1.85393722D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005129 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 -0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 -0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A14 1.92111 -0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 -0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 -0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 0.00000 0.00000 -0.00000 -0.00000 1.91847 A33 1.90018 -0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 -0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 0.00000 0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 2.11087 A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25126 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08399 -0.00000 0.00000 0.00000 0.00000 2.08399 A62 2.13095 0.00000 0.00000 -0.00000 -0.00000 2.13095 A63 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 0.00000 0.00000 -0.00000 -0.00000 2.08475 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00264 -0.00000 0.00000 -0.00000 -0.00000 2.00264 A67 2.12366 0.00000 0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 0.00000 0.00000 0.00000 0.00000 2.15687 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07408 A72 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 0.00000 0.00000 -0.00000 -0.00000 2.07771 A74 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A75 2.08853 0.00000 0.00000 -0.00000 -0.00000 2.08853 A76 2.09904 -0.00000 0.00000 0.00000 0.00000 2.09904 A77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000333 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.552010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763100 -1.701498 2.596172 2 9 0 -3.549693 -0.999415 1.766642 3 9 0 -6.991892 -0.956790 -1.398839 4 8 0 -0.814836 0.236356 -1.265757 5 7 0 -2.119022 2.019103 0.700632 6 7 0 1.555727 -1.052755 0.249884 7 7 0 -1.848827 2.725731 -0.421654 8 7 0 -3.658598 3.572136 0.623551 9 7 0 8.633004 0.990592 -1.670386 10 6 0 -1.514118 -0.222420 -0.134663 11 6 0 -0.878741 -1.580937 0.288742 12 6 0 -1.367025 0.817482 1.003914 13 6 0 -2.998757 -0.433019 -0.467687 14 6 0 -0.818928 -2.561890 -0.886676 15 6 0 0.489454 -1.408515 0.897784 16 6 0 -3.943050 -0.805873 0.487412 17 6 0 -3.470913 -0.247676 -1.767039 18 6 0 2.658962 -0.984343 1.074871 19 6 0 -5.286156 -0.988156 0.208281 20 6 0 -4.810082 -0.419961 -2.100249 21 6 0 -3.203594 2.529748 1.300527 22 6 0 2.417505 -1.300504 2.383252 23 6 0 -5.695427 -0.787296 -1.100560 24 6 0 3.953999 -0.573998 0.498484 25 6 0 -2.799159 3.644564 -0.421971 26 6 0 5.152200 -0.726591 1.207361 27 6 0 3.990386 -0.016966 -0.785714 28 6 0 6.357607 -0.323820 0.655601 29 6 0 5.190401 0.387307 -1.349034 30 6 0 6.379633 0.236258 -0.627190 31 6 0 7.625816 0.653155 -1.204249 32 1 0 -1.530272 -1.997724 1.061567 33 1 0 -0.312851 1.081532 1.107286 34 1 0 -1.734962 0.429359 1.952543 35 1 0 -0.160241 -2.178861 -1.666866 36 1 0 -1.815059 -2.714630 -1.308683 37 1 0 -0.436411 -3.527131 -0.546837 38 1 0 -1.012602 1.183186 -1.366199 39 1 0 -2.758079 0.032971 -2.532508 40 1 0 -5.983072 -1.274444 0.985470 41 1 0 -5.163997 -0.273649 -3.113400 42 1 0 -3.612911 2.120622 2.212765 43 1 0 3.102414 -1.307333 3.218119 44 1 0 -2.866825 4.390540 -1.200575 45 1 0 5.152737 -1.174290 2.194878 46 1 0 3.064078 0.097155 -1.336005 47 1 0 7.280637 -0.446756 1.210470 48 1 0 5.210039 0.820260 -2.342696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447608 0.000000 3 F 8.755261 4.676625 0.000000 4 O 4.599963 4.266382 6.292640 0.000000 5 N 5.073714 3.506373 6.083467 2.957326 0.000000 6 N 2.560117 5.326229 8.705704 3.094922 4.810745 7 N 5.960688 4.643092 6.400544 2.824649 1.353460 8 N 7.159180 4.713555 5.975958 4.773248 2.188183 9 N 9.348063 12.813719 15.748124 9.486532 11.058284 10 C 3.851085 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107465 6.372449 2.392301 3.829914 12 C 3.663056 2.940563 6.368704 2.407079 1.449611 13 C 5.014762 2.369928 4.133583 2.419605 2.855136 14 C 3.920882 4.115641 6.398760 2.823809 5.019491 15 C 1.745062 4.151745 7.838946 3.014579 4.311796 16 C 5.234200 1.352264 3.588337 3.734376 3.369426 17 C 6.251245 3.613616 3.610499 2.745963 3.613211 18 C 2.534356 6.247092 9.962880 4.363017 5.655959 19 C 6.542506 2.333222 2.343790 4.864661 4.395083 20 C 7.399937 4.108187 2.353817 4.133899 4.586477 21 C 5.942794 3.576596 5.813237 4.189466 1.340496 22 C 1.715573 6.006522 10.146877 5.111285 5.867801 23 C 7.497610 3.587481 1.341089 4.989521 4.889871 24 C 3.981632 7.621981 11.115704 5.148884 6.606559 25 C 7.097834 5.188436 6.301249 4.033038 2.089245 26 C 4.705682 8.724114 12.422730 6.530627 7.788856 27 C 4.968922 8.020755 11.039457 4.835780 6.609059 28 C 6.079665 9.992268 13.521483 7.446432 8.794576 29 C 6.287190 9.381880 12.256318 6.007711 7.764764 30 C 6.759468 10.288286 13.446801 7.222752 8.784576 31 C 8.190511 11.681146 14.707384 8.451160 10.022787 32 H 2.775305 2.360468 6.080002 3.304452 4.075758 33 H 3.334623 3.904131 7.419232 2.568588 2.075250 34 H 3.345912 2.317154 6.386586 3.352810 2.059629 35 H 4.387930 4.966735 6.945268 2.534296 5.202381 36 H 4.787612 3.925372 5.467881 3.116184 5.151501 37 H 3.827567 4.629693 7.092735 3.850180 5.928581 38 H 5.212956 4.584242 6.350785 0.972465 2.488918 39 H 6.458363 4.491678 4.493329 2.328565 3.847896 40 H 6.948926 2.570449 2.608362 5.836198 5.085221 41 H 8.352751 5.191101 2.597614 4.752798 5.392163 42 H 5.822807 3.152405 5.825089 4.845596 2.128041 43 H 2.452463 6.815580 11.105593 6.150851 6.683287 44 H 8.043915 6.190501 6.756436 4.633806 3.130097 45 H 4.439358 8.714714 12.667048 7.041153 8.081399 46 H 4.898129 7.387208 10.111245 3.882046 5.891205 47 H 6.780327 10.858673 14.518047 8.493234 9.731083 48 H 7.108232 9.845343 12.366725 6.148160 8.025847 6 7 8 9 10 6 N 0.000000 7 N 5.130196 0.000000 8 N 6.979858 2.254800 0.000000 9 N 7.612526 10.697609 12.767537 0.000000 10 C 3.203323 2.980938 4.424063 10.334115 0.000000 11 C 2.491409 4.471367 5.864628 10.046106 1.558379 12 C 3.550891 2.430184 3.603346 10.352895 1.548996 13 C 4.652129 3.361869 4.203267 11.780112 1.536037 14 C 3.034509 5.407021 6.926094 10.127851 2.553807 15 C 1.297412 4.929551 6.487559 8.869533 2.546973 16 C 5.509438 4.205282 4.389352 12.885671 2.574316 17 C 5.475695 3.644499 4.510112 12.167476 2.548399 18 C 1.379280 6.026973 7.802355 6.864837 4.411133 19 C 6.842315 5.099511 4.859800 14.184071 3.864225 20 C 6.815210 4.634878 4.968082 13.523721 3.842647 21 C 6.048910 2.199934 1.323592 12.300422 3.533911 22 C 2.314153 6.502281 7.984873 7.766179 4.791641 23 C 7.380610 5.253437 5.111347 14.449551 4.328439 24 C 2.458194 6.738520 8.669354 5.389344 5.515866 25 C 6.440591 1.321886 1.355359 11.802392 4.085026 26 C 3.736009 7.974121 9.820898 4.831785 6.818725 27 C 2.841282 6.461528 8.565900 4.832362 5.546678 28 C 4.873808 8.820760 10.747272 3.509320 7.911944 29 C 4.223881 7.475226 9.609319 3.509806 6.840836 30 C 5.069603 8.599260 10.651691 2.595181 7.922390 31 C 6.470750 9.730205 11.798275 1.159990 9.243864 32 H 3.327941 4.961094 5.978710 10.940100 2.140778 33 H 2.963427 2.720344 4.198944 9.367607 2.164664 34 H 3.990532 3.305012 3.917096 10.997060 2.197729 35 H 2.808307 5.334501 7.110449 9.347010 2.829893 36 H 4.068557 5.512304 6.830490 11.091507 2.771281 37 H 3.275045 6.411621 7.883647 10.194434 3.500351 38 H 3.769279 1.992708 4.082583 9.652323 1.934924 39 H 5.246849 3.540254 4.826731 11.463728 2.713361 40 H 7.577845 5.922279 5.387347 15.027098 4.725781 41 H 7.554692 5.218442 5.569658 13.929747 4.711382 42 H 6.374798 3.227741 2.152807 12.896445 3.924945 43 H 3.356706 7.350398 8.732256 7.730807 5.807801 44 H 7.161861 2.101101 2.150378 12.001102 4.923960 45 H 4.090996 8.430795 10.131004 5.633760 7.125992 46 H 2.472338 5.646423 7.817271 5.650043 4.743967 47 H 5.836484 9.801817 11.668883 3.492020 8.899855 48 H 4.856301 7.559684 9.748035 3.492521 7.153802 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528223 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900490 3.870881 2.495283 0.000000 16 C 3.167046 3.088359 1.393887 3.838209 4.492068 17 C 3.566955 3.638556 1.394847 3.628174 4.912569 18 C 3.672773 4.411369 5.890096 4.293255 2.217667 19 C 4.447828 4.387819 2.448940 4.861245 5.831792 20 C 4.744533 4.798098 2.438510 4.689343 6.168512 21 C 4.829739 2.528403 3.456374 6.032849 5.413938 22 C 3.915463 4.550946 6.181932 4.770537 2.436321 23 C 5.075479 5.073380 2.792502 5.193763 6.529322 24 C 4.940981 5.523130 7.020981 5.352683 3.585935 25 C 5.612394 3.475132 4.082721 6.531258 6.171737 26 C 6.160033 6.702674 8.326468 6.588450 4.722505 27 C 5.225787 5.709722 7.008735 5.442089 4.126391 28 C 7.353887 7.816254 9.424184 7.673997 5.972473 29 C 6.587167 6.980061 8.277199 6.709961 5.511086 30 C 7.538243 7.937823 9.403593 7.727628 6.302779 31 C 8.918950 9.261435 10.705318 9.041629 7.719889 32 H 1.093373 2.820525 2.635027 2.149406 2.110281 33 H 2.842355 1.091646 3.462441 4.184079 2.624484 34 H 2.746386 1.088996 2.863282 4.224672 3.072186 35 H 2.167524 4.191356 3.541634 1.090540 2.755534 36 H 2.171110 4.245545 2.704471 1.092564 3.447494 37 H 2.163682 4.706011 4.018136 1.092475 2.726296 38 H 3.224457 2.424210 2.713717 3.780615 3.754825 39 H 3.754472 3.880306 2.130390 3.633507 4.938751 40 H 5.160772 5.067977 3.424295 5.641882 6.474509 41 H 5.625566 5.706123 3.422494 5.392028 7.024175 42 H 4.987895 2.864175 3.752744 6.272065 5.568967 43 H 4.950324 5.421571 7.181496 5.813792 3.495962 44 H 6.467540 4.458241 4.880702 7.254564 7.021165 45 H 6.338567 6.920465 8.607298 6.861646 4.845979 46 H 4.582751 5.062486 6.147603 4.727594 3.726331 47 H 8.289233 8.742026 10.415485 8.629876 6.866069 48 H 7.054322 7.379538 8.512973 7.064516 6.144272 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630499 6.796653 0.000000 19 C 1.383863 2.783039 7.992240 0.000000 20 C 2.756205 1.390715 8.135511 2.424625 0.000000 21 C 3.512025 4.146746 6.838809 4.231514 4.779839 22 C 6.655488 7.280579 1.367523 8.010897 8.550741 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900460 7.769710 1.475712 9.253984 9.142552 25 C 4.684213 4.172528 7.311524 5.295703 4.835369 26 C 9.124043 9.134248 2.510025 10.489321 10.501494 27 C 8.073576 7.529090 2.484006 9.380057 8.907225 28 C 10.313302 10.122983 3.780483 11.671275 11.503097 29 C 9.392344 8.694613 3.763632 10.680608 10.061097 30 C 10.434852 9.928076 4.269692 11.759585 11.305319 31 C 11.782577 11.147448 5.704860 13.092294 12.514230 32 H 2.751664 3.850943 4.310081 3.981707 4.821159 33 H 4.138222 4.472347 3.619469 5.461281 5.724321 34 H 2.923706 4.160191 4.698449 4.202711 5.157794 35 H 4.564609 3.834066 4.109976 5.586499 4.990248 36 H 3.376041 3.006294 5.356499 4.162981 3.855159 37 H 4.557569 4.631622 4.321695 5.525996 5.585392 38 H 3.997469 2.872513 4.912981 5.045492 4.186857 39 H 3.350781 1.082977 6.587294 3.865980 2.145394 40 H 2.151584 3.865424 8.647364 1.082440 3.409943 41 H 3.839248 2.163307 8.901988 3.399854 1.083114 42 H 3.413241 4.633340 7.090275 4.059828 5.146832 43 H 7.572766 8.317650 2.212348 8.917910 9.574971 44 H 5.568687 4.711566 8.037496 6.063696 5.265604 45 H 9.261992 9.535341 2.740330 10.627874 10.875426 46 H 7.296584 6.558262 2.673215 8.560907 7.928044 47 H 11.252684 11.158002 4.654811 12.618311 12.535831 48 H 9.717657 8.765318 4.630805 10.952077 10.099494 21 22 23 24 25 21 C 0.000000 22 C 6.887662 0.000000 23 C 4.793457 8.844207 0.000000 24 C 7.842681 2.537907 9.783346 0.000000 25 C 2.091263 7.715993 5.337624 8.015524 0.000000 26 C 8.968373 3.031609 11.090590 1.400527 9.218775 27 C 7.911479 3.763478 9.721497 1.400276 7.722501 28 C 9.998767 4.411699 12.189116 2.421695 10.037708 29 C 9.059215 4.946475 10.951835 2.422007 8.677686 30 C 10.040639 5.207960 12.127605 2.794165 9.793308 31 C 11.272605 6.619173 13.399297 4.229355 10.873848 32 H 4.832712 4.221127 4.846488 5.693970 5.970458 33 H 3.238992 3.841488 6.110583 4.617079 3.884519 34 H 2.644549 4.518951 5.146549 5.956953 4.136227 35 H 6.343376 4.880547 5.735455 4.918465 6.513519 36 H 6.019926 5.791782 4.337648 6.413282 6.495695 37 H 6.910560 4.657051 5.955717 5.393458 7.551912 38 H 3.704741 5.656212 5.087457 5.588547 3.184609 39 H 4.596143 7.261510 3.369173 7.389676 4.183259 40 H 4.721932 8.516113 2.161382 9.973623 6.026179 41 H 5.584350 9.420552 2.144243 9.811920 5.309298 42 H 1.080325 6.935351 4.875549 8.213274 3.150623 43 H 7.626670 1.079884 9.814450 2.942684 8.520569 44 H 3.135518 8.553125 5.900930 8.605642 1.080409 45 H 9.184118 2.744614 11.344264 2.162192 9.659290 46 H 7.221670 4.025466 8.807191 2.146568 6.913545 47 H 10.898935 5.074874 13.184652 3.404355 11.000274 48 H 9.326556 5.884766 11.093076 3.404982 8.707074 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719991 3.720293 2.453951 2.454156 1.435191 32 H 6.803857 6.149270 8.073748 7.527737 8.391017 33 H 5.757265 4.827835 6.831840 6.066402 6.965072 34 H 7.023141 6.362143 8.230371 7.672212 8.516980 35 H 6.212269 4.762134 7.163614 5.942693 7.048664 36 H 7.669776 6.422933 8.738813 7.661599 8.736426 37 H 6.492519 5.654631 7.606953 6.901258 7.786398 38 H 6.948038 5.177568 7.789655 6.253876 7.489188 39 H 8.782714 6.971052 9.663699 8.043911 9.336452 40 H 11.150949 10.207263 12.381634 11.535070 12.558637 41 H 11.193661 9.449166 12.122510 10.524420 11.819333 42 H 9.270633 8.448094 10.383222 9.653450 10.557798 43 H 2.929511 4.299328 4.257943 5.300036 5.282919 44 H 9.812642 8.162080 10.524292 8.998156 10.153019 45 H 1.084263 3.402115 2.131757 3.872895 3.385113 46 H 3.392273 1.083462 3.871828 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279440 3.311498 0.000000 34 H 9.881274 2.593544 1.778255 0.000000 35 H 8.298012 3.058455 4.283616 4.731034 0.000000 36 H 10.024120 2.492618 4.743878 4.530637 1.775885 37 H 9.105299 2.474385 4.898078 4.856640 1.774421 38 H 8.656178 4.034876 2.572570 3.479096 3.481419 39 H 10.486857 4.306810 4.508516 4.617312 3.519986 40 H 13.918058 4.511802 6.141407 4.678100 6.462061 41 H 12.964688 5.797132 6.571478 6.157620 5.546158 42 H 11.838008 4.756408 3.632106 2.540626 6.742257 43 H 6.622840 5.156466 4.671866 5.293203 5.938650 44 H 11.138382 6.907502 4.774782 5.187892 7.120397 45 H 4.583639 6.828253 6.012007 7.076073 6.644544 46 H 4.597385 5.589716 4.282793 5.827151 3.960549 47 H 2.675784 8.947614 7.746442 9.088414 8.163694 48 H 2.675810 8.059891 6.517128 8.175263 6.188003 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979977 4.815646 0.000000 39 H 3.152197 4.691201 2.393734 0.000000 40 H 4.970876 6.179646 6.022946 4.948342 0.000000 41 H 4.520042 6.286689 4.733832 2.493972 4.298048 42 H 6.246001 7.042917 4.522099 5.254202 4.318610 43 H 6.830370 5.623671 6.644699 8.319346 9.355847 44 H 7.183407 8.308057 3.708463 4.557881 6.825089 45 H 7.949702 6.655181 7.500024 9.294443 11.201738 46 H 5.631416 5.100162 4.218968 5.944178 9.440416 47 H 9.706753 8.492918 8.835934 10.724543 13.291413 48 H 7.932000 7.348967 6.309241 8.009167 11.863820 41 42 43 44 45 41 H 0.000000 42 H 6.042056 0.000000 43 H 10.463756 7.606393 0.000000 44 H 5.539907 4.166540 9.360685 0.000000 45 H 11.637180 9.364473 2.295331 10.334883 0.000000 46 H 8.426022 7.827539 4.765931 7.323053 4.294904 47 H 13.175535 11.236788 4.714742 11.497110 2.454857 48 H 10.459984 10.014371 6.315964 8.904329 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833758 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9419844958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8998671914 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1513 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 946. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3338 2793. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000504 -0.000003469 -0.000002355 2 9 0.000000388 -0.000002249 -0.000000328 3 9 -0.000000445 0.000002006 0.000000415 4 8 -0.000000392 0.000001763 0.000000548 5 7 -0.000000127 -0.000000851 0.000003258 6 7 -0.000000150 -0.000000468 -0.000001479 7 7 0.000000116 0.000000533 0.000003981 8 7 0.000000270 -0.000000957 0.000005594 9 7 -0.000000527 0.000001860 -0.000000484 10 6 -0.000000034 0.000000120 0.000000317 11 6 0.000000028 -0.000000251 -0.000001742 12 6 0.000000317 -0.000001404 0.000001325 13 6 -0.000000145 0.000000679 0.000000234 14 6 -0.000000261 0.000001102 -0.000003104 15 6 0.000000340 -0.000001225 -0.000001919 16 6 0.000000326 -0.000000488 -0.000000055 17 6 -0.000000445 0.000002444 0.000000538 18 6 0.000000297 -0.000001438 -0.000001721 19 6 -0.000000249 -0.000000162 -0.000000190 20 6 -0.000000442 0.000002840 0.000000652 21 6 0.000000514 -0.000001591 0.000004265 22 6 0.000000553 -0.000003301 -0.000002117 23 6 -0.000000078 0.000001527 0.000000600 24 6 0.000000130 -0.000000848 -0.000001546 25 6 0.000000074 0.000000600 0.000005670 26 6 0.000000280 -0.000001734 -0.000002106 27 6 -0.000000209 0.000000924 -0.000000812 28 6 -0.000000020 -0.000001079 -0.000001785 29 6 -0.000000189 0.000001530 -0.000000460 30 6 -0.000000126 0.000000641 -0.000001071 31 6 -0.000000012 0.000001426 -0.000000856 32 1 0.000000222 -0.000001431 -0.000002092 33 1 0.000000307 -0.000001463 0.000001607 34 1 0.000000420 -0.000002542 0.000001063 35 1 -0.000000460 0.000002147 -0.000002659 36 1 -0.000000379 0.000001715 -0.000003045 37 1 -0.000000200 0.000000676 -0.000004441 38 1 -0.000000203 0.000001837 0.000001891 39 1 -0.000000535 0.000003387 0.000000812 40 1 0.000000253 -0.000001168 -0.000000163 41 1 -0.000000718 0.000004205 0.000000946 42 1 0.000000507 -0.000002801 0.000003720 43 1 0.000000725 -0.000004333 -0.000002311 44 1 -0.000000164 0.000001635 0.000006535 45 1 0.000000468 -0.000003033 -0.000002523 46 1 -0.000000311 0.000001600 -0.000000486 47 1 0.000000288 -0.000001793 -0.000002094 48 1 -0.000000505 0.000002882 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006535 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000055 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= -9.09D-12 DEPred=-2.55D-11 R= 3.56D-01 Trust test= 3.56D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 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 --- 0.00187 0.00318 0.00353 0.00526 0.00593 Eigenvalues --- 0.00861 0.00923 0.01207 0.01459 0.01502 Eigenvalues --- 0.01702 0.01858 0.01952 0.02098 0.02102 Eigenvalues --- 0.02149 0.02163 0.02173 0.02197 0.02205 Eigenvalues --- 0.02214 0.02218 0.02227 0.02246 0.02254 Eigenvalues --- 0.02264 0.02277 0.02289 0.02322 0.02475 Eigenvalues --- 0.02513 0.02679 0.02837 0.03247 0.03911 Eigenvalues --- 0.04946 0.05188 0.05291 0.05566 0.05612 Eigenvalues --- 0.05692 0.06015 0.06455 0.06538 0.06983 Eigenvalues --- 0.07617 0.08321 0.08474 0.09310 0.12357 Eigenvalues --- 0.14580 0.15273 0.15601 0.15924 0.15990 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16008 Eigenvalues --- 0.16030 0.16093 0.16148 0.16431 0.17093 Eigenvalues --- 0.17583 0.19485 0.20138 0.21975 0.22213 Eigenvalues --- 0.22803 0.22957 0.23318 0.23904 0.24076 Eigenvalues --- 0.24194 0.24741 0.24841 0.25013 0.25200 Eigenvalues --- 0.25392 0.25853 0.26026 0.26569 0.27394 Eigenvalues --- 0.28420 0.29049 0.29646 0.30554 0.31881 Eigenvalues --- 0.32529 0.32765 0.33697 0.34515 0.34521 Eigenvalues --- 0.34571 0.34652 0.34733 0.34890 0.35061 Eigenvalues --- 0.35437 0.35489 0.35547 0.35579 0.35655 Eigenvalues --- 0.35735 0.35796 0.36026 0.36062 0.36223 Eigenvalues --- 0.36424 0.40455 0.41432 0.42067 0.42631 Eigenvalues --- 0.42992 0.43546 0.44258 0.45849 0.46447 Eigenvalues --- 0.46556 0.46835 0.47524 0.47759 0.47906 Eigenvalues --- 0.47987 0.49132 0.49947 0.50139 0.52061 Eigenvalues --- 0.52471 0.53599 0.55019 0.56387 0.61223 Eigenvalues --- 0.64671 0.65400 1.28876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.97093355D-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: 0.50467 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)= 0.00002506 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 3.29769 -0.00000 0.00000 -0.00000 0.00000 3.29769 R2 3.24196 0.00000 -0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 -0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 -0.00000 0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.073396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763099 -1.701496 2.596170 2 9 0 -3.549694 -0.999432 1.766636 3 9 0 -6.991890 -0.956785 -1.398848 4 8 0 -0.814836 0.236365 -1.265752 5 7 0 -2.119029 2.019100 0.700643 6 7 0 1.555729 -1.052755 0.249882 7 7 0 -1.848831 2.725735 -0.421637 8 7 0 -3.658605 3.572132 0.623568 9 7 0 8.633008 0.990576 -1.670396 10 6 0 -1.514119 -0.222418 -0.134661 11 6 0 -0.878739 -1.580935 0.288738 12 6 0 -1.367030 0.817479 1.003922 13 6 0 -2.998757 -0.433017 -0.467688 14 6 0 -0.818925 -2.561883 -0.886684 15 6 0 0.489456 -1.408514 0.897781 16 6 0 -3.943050 -0.805880 0.487407 17 6 0 -3.470912 -0.247664 -1.767039 18 6 0 2.658963 -0.984341 1.074870 19 6 0 -5.286156 -0.988162 0.208274 20 6 0 -4.810081 -0.419947 -2.100252 21 6 0 -3.203602 2.529741 1.300539 22 6 0 2.417505 -1.300501 2.383251 23 6 0 -5.695426 -0.787292 -1.100566 24 6 0 3.954001 -0.573999 0.498482 25 6 0 -2.799163 3.644567 -0.421951 26 6 0 5.152196 -0.726550 1.207377 27 6 0 3.990394 -0.017011 -0.785735 28 6 0 6.357604 -0.323783 0.655615 29 6 0 5.190410 0.387257 -1.349057 30 6 0 6.379636 0.236249 -0.627196 31 6 0 7.625819 0.653142 -1.204257 32 1 0 -1.530270 -1.997728 1.061562 33 1 0 -0.312857 1.081530 1.107298 34 1 0 -1.734969 0.429350 1.952547 35 1 0 -0.160240 -2.178849 -1.666874 36 1 0 -1.815056 -2.714624 -1.308691 37 1 0 -0.436405 -3.527125 -0.546850 38 1 0 -1.012600 1.183197 -1.366187 39 1 0 -2.758078 0.032992 -2.532505 40 1 0 -5.983072 -1.274458 0.985460 41 1 0 -5.163995 -0.273627 -3.113401 42 1 0 -3.612922 2.120611 2.212774 43 1 0 3.102413 -1.307331 3.218119 44 1 0 -2.866827 4.390548 -1.200551 45 1 0 5.152729 -1.174211 2.194911 46 1 0 3.064091 0.097078 -1.336040 47 1 0 7.280629 -0.446686 1.210499 48 1 0 5.210053 0.820174 -2.342735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447606 0.000000 3 F 8.755262 4.676626 0.000000 4 O 4.599959 4.266382 6.292640 0.000000 5 N 5.073708 3.506376 6.083464 2.957325 0.000000 6 N 2.560116 5.326230 8.705706 3.094924 4.810750 7 N 5.960680 4.643096 6.400543 2.824648 1.353460 8 N 7.159174 4.713561 5.975956 4.773247 2.188183 9 N 9.348064 12.813725 15.748124 9.486535 11.058300 10 C 3.851081 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107464 6.372450 2.392301 3.829913 12 C 3.663050 2.940564 6.368702 2.407079 1.449611 13 C 5.014760 2.369928 4.133583 2.419605 2.855135 14 C 3.920885 4.115636 6.398761 2.823810 5.019490 15 C 1.745062 4.151745 7.838948 3.014578 4.311797 16 C 5.234199 1.352264 3.588337 3.734376 3.369426 17 C 6.251245 3.613616 3.610499 2.745963 3.613206 18 C 2.534357 6.247094 9.962882 4.363017 5.655962 19 C 6.542506 2.333222 2.343790 4.864661 4.395082 20 C 7.399938 4.108187 2.353817 4.133899 4.586472 21 C 5.942789 3.576602 5.813233 4.189466 1.340496 22 C 1.715573 6.006523 10.146878 5.111282 5.867798 23 C 7.497611 3.587480 1.341089 4.989521 4.889867 24 C 3.981632 7.621984 11.115706 5.148885 6.606566 25 C 7.097827 5.188442 6.301248 4.033037 2.089245 26 C 4.705682 8.724112 12.422731 6.530624 7.788844 27 C 4.968924 8.020765 11.039459 4.835789 6.609094 28 C 6.079665 9.992268 13.521483 7.446430 8.794568 29 C 6.287192 9.381890 12.256319 6.007719 7.764798 30 C 6.759470 10.288291 13.446802 7.222755 8.784590 31 C 8.190513 11.681152 14.707385 8.451163 10.022802 32 H 2.775305 2.360466 6.080006 3.304452 4.075758 33 H 3.334614 3.904131 7.419231 2.568589 2.075250 34 H 3.345908 2.317154 6.386583 3.352810 2.059629 35 H 4.387934 4.966731 6.945266 2.534296 5.202381 36 H 4.787614 3.925365 5.467882 3.116187 5.151501 37 H 3.827572 4.629690 7.092738 3.850181 5.928581 38 H 5.212949 4.584244 6.350787 0.972465 2.488917 39 H 6.458362 4.491678 4.493329 2.328565 3.847890 40 H 6.948926 2.570448 2.608363 5.836198 5.085221 41 H 8.352752 5.191101 2.597613 4.752798 5.392157 42 H 5.822804 3.152412 5.825084 4.845596 2.128041 43 H 2.452463 6.815580 11.105594 6.150848 6.683284 44 H 8.043907 6.190508 6.756436 4.633805 3.130097 45 H 4.439357 8.714708 12.667050 7.041147 8.081370 46 H 4.898132 7.387224 10.111247 3.882063 5.891263 47 H 6.780327 10.858670 14.518047 8.493229 9.731065 48 H 7.108235 9.845357 12.366727 6.148172 8.025896 6 7 8 9 10 6 N 0.000000 7 N 5.130200 0.000000 8 N 6.979863 2.254800 0.000000 9 N 7.612526 10.697623 12.767555 0.000000 10 C 3.203326 2.980938 4.424064 10.334119 0.000000 11 C 2.491409 4.471366 5.864629 10.046105 1.558379 12 C 3.550897 2.430184 3.603346 10.352908 1.548996 13 C 4.652131 3.361869 4.203268 11.780114 1.536037 14 C 3.034507 5.407021 6.926095 10.127844 2.553808 15 C 1.297412 4.929550 6.487560 8.869533 2.546973 16 C 5.509440 4.205284 4.389355 12.885674 2.574316 17 C 5.475697 3.644496 4.510107 12.167476 2.548399 18 C 1.379280 6.026973 7.802358 6.864838 4.411134 19 C 6.842317 5.099512 4.859802 14.184074 3.864225 20 C 6.815212 4.634875 4.968077 13.523720 3.842647 21 C 6.048916 2.199934 1.323592 12.300440 3.533911 22 C 2.314152 6.502276 7.984870 7.766181 4.791639 23 C 7.380611 5.253436 5.111346 14.449552 4.328439 24 C 2.458194 6.738525 8.669360 5.389345 5.515869 25 C 6.440595 1.321886 1.355359 11.802407 4.085026 26 C 3.736012 7.974104 9.820882 4.831785 6.818722 27 C 2.841278 6.461561 8.565937 4.832362 5.546688 28 C 4.873810 8.820749 10.747261 3.509321 7.911942 29 C 4.223878 7.475259 9.609357 3.509806 6.840845 30 C 5.069603 8.599271 10.651704 2.595181 7.922394 31 C 6.470750 9.730218 11.798291 1.159990 9.243869 32 H 3.327940 4.961094 5.978711 10.940099 2.140779 33 H 2.963435 2.720344 4.198943 9.367623 2.164664 34 H 3.990539 3.305011 3.917096 10.997075 2.197729 35 H 2.808307 5.334501 7.110448 9.347004 2.829892 36 H 4.068556 5.512305 6.830491 11.091501 2.771282 37 H 3.275040 6.411621 7.883648 10.194422 3.500352 38 H 3.769280 1.992706 4.082582 9.652327 1.934924 39 H 5.246851 3.540248 4.826724 11.463727 2.713361 40 H 7.577846 5.922281 5.387351 15.027101 4.725781 41 H 7.554694 5.218437 5.569650 13.929745 4.711382 42 H 6.374805 3.227741 2.152807 12.896464 3.924946 43 H 3.356706 7.350392 8.732251 7.730812 5.807799 44 H 7.161864 2.101101 2.150378 12.001116 4.923961 45 H 4.091003 8.430762 10.130968 5.633760 7.125986 46 H 2.472330 5.646483 7.817333 5.650043 4.743984 47 H 5.836488 9.801794 11.668857 3.492021 8.899850 48 H 4.856296 7.559737 9.748093 3.492521 7.153815 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900491 3.870882 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838206 4.492068 17 C 3.566958 3.638553 1.394847 3.628177 4.912571 18 C 3.672774 4.411373 5.890097 4.293256 2.217667 19 C 4.447829 4.387818 2.448940 4.861243 5.831793 20 C 4.744535 4.798095 2.438510 4.689345 6.168513 21 C 4.829740 2.528403 3.456374 6.032849 5.413940 22 C 3.915464 4.550944 6.181931 4.770539 2.436321 23 C 5.075481 5.073378 2.792502 5.193763 6.529324 24 C 4.940981 5.523137 7.020983 5.352681 3.585935 25 C 5.612395 3.475132 4.082722 6.531259 6.171736 26 C 6.160037 6.702666 8.326466 6.588462 4.722507 27 C 5.225783 5.709750 7.008741 5.442069 4.126388 28 C 7.353890 7.816250 9.424183 7.674005 5.972475 29 C 6.587164 6.980088 8.277205 6.709942 5.511084 30 C 7.538243 7.937834 9.403596 7.727624 6.302779 31 C 8.918949 9.261447 10.705321 9.041624 7.719889 32 H 1.093373 2.820524 2.635029 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184080 2.624485 34 H 2.746387 1.088996 2.863280 4.224671 3.072188 35 H 2.167524 4.191357 3.541632 1.090540 2.755536 36 H 2.171110 4.245545 2.704471 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424209 2.713719 3.780616 3.754823 39 H 3.754475 3.880303 2.130390 3.633513 4.938753 40 H 5.160772 5.067976 3.424295 5.641879 6.474509 41 H 5.625569 5.706120 3.422494 5.392033 7.024177 42 H 4.987897 2.864176 3.752744 6.272065 5.568970 43 H 4.950324 5.421569 7.181495 5.813794 3.495962 44 H 6.467541 4.458241 4.880704 7.254565 7.021165 45 H 6.338575 6.920444 8.607295 6.861671 4.845985 46 H 4.582743 5.062532 6.147614 4.727558 3.726326 47 H 8.289237 8.742013 10.415482 8.629891 6.866072 48 H 7.054315 7.379576 8.512981 7.064487 6.144269 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630500 6.796654 0.000000 19 C 1.383863 2.783039 7.992242 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512027 4.146741 6.838813 4.231515 4.779834 22 C 6.655488 7.280578 1.367523 8.010898 8.550741 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900462 7.769711 1.475712 9.253986 9.142553 25 C 4.684217 4.172525 7.311525 5.295706 4.835366 26 C 9.124042 9.134247 2.510025 10.489321 10.501494 27 C 8.073583 7.529093 2.484007 9.380063 8.907226 28 C 10.313301 10.122982 3.780484 11.671275 11.503097 29 C 9.392351 8.694615 3.763632 10.680613 10.061098 30 C 10.434856 9.928077 4.269693 11.759588 11.305320 31 C 11.782581 11.147449 5.704861 13.092297 12.514230 32 H 2.751665 3.850947 4.310081 3.981709 4.821164 33 H 4.138222 4.472346 3.619473 5.461280 5.724320 34 H 2.923704 4.160188 4.698455 4.202709 5.157790 35 H 4.564605 3.834066 4.109978 5.586496 4.990248 36 H 3.376038 3.006299 5.356500 4.162979 3.855164 37 H 4.557568 4.631626 4.321693 5.525996 5.585397 38 H 3.997471 2.872515 4.912979 5.045494 4.186858 39 H 3.350781 1.082977 6.587295 3.865980 2.145394 40 H 2.151584 3.865424 8.647366 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413242 4.633335 7.090281 4.059828 5.146826 43 H 7.572766 8.317649 2.212348 8.917911 9.574971 44 H 5.568691 4.711564 8.037495 6.063700 5.265602 45 H 9.261989 9.535341 2.740331 10.627873 10.875428 46 H 7.296595 6.558267 2.673216 8.560915 7.928046 47 H 11.252682 11.158000 4.654811 12.618310 12.535831 48 H 9.717667 8.765321 4.630805 10.952084 10.099494 21 22 23 24 25 21 C 0.000000 22 C 6.887660 0.000000 23 C 4.793454 8.844208 0.000000 24 C 7.842689 2.537908 9.783347 0.000000 25 C 2.091263 7.715988 5.337624 8.015529 0.000000 26 C 8.968360 3.031606 11.090590 1.400527 9.218757 27 C 7.911515 3.763482 9.721500 1.400276 7.722537 28 C 9.998759 4.411699 12.189116 2.421695 10.037695 29 C 9.059251 4.946479 10.951837 2.422008 8.677722 30 C 10.040653 5.207963 12.127606 2.794165 9.793319 31 C 11.272622 6.619175 13.399298 4.229356 10.873862 32 H 4.832714 4.221127 4.846491 5.693969 5.970459 33 H 3.238991 3.841484 6.110581 4.617088 3.884518 34 H 2.644549 4.518953 5.146546 5.956962 4.136226 35 H 6.343375 4.880551 5.735453 4.918464 6.513518 36 H 6.019926 5.791783 4.337649 6.413281 6.495697 37 H 6.910561 4.657054 5.955719 5.393453 7.551913 38 H 3.704740 5.656206 5.087459 5.588547 3.184608 39 H 4.596137 7.261509 3.369174 7.389676 4.183252 40 H 4.721934 8.516114 2.161383 9.973625 6.026184 41 H 5.584343 9.420552 2.144243 9.811920 5.309292 42 H 1.080325 6.935352 4.875545 8.213284 3.150623 43 H 7.626667 1.079884 9.814451 2.942686 8.520563 44 H 3.135518 8.553119 5.900931 8.605645 1.080409 45 H 9.184086 2.744608 11.344265 2.162193 9.659253 46 H 7.221729 4.025472 8.807195 2.146568 6.913608 47 H 10.898914 5.074872 13.184651 3.404355 11.000247 48 H 9.326610 5.884771 11.093079 3.404982 8.707131 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803860 6.149266 8.073750 7.527733 8.391017 33 H 5.757254 4.827871 6.831835 6.066435 6.965086 34 H 7.023136 6.362171 8.230370 7.672238 8.516994 35 H 6.212284 4.762112 7.163625 5.942673 7.048660 36 H 7.669788 6.422916 8.738821 7.661583 8.736422 37 H 6.492534 5.654601 7.606963 6.901229 7.786389 38 H 6.948027 5.177584 7.789646 6.253891 7.489191 39 H 8.782713 6.971053 9.663698 8.043911 9.336452 40 H 11.150948 10.207269 12.381634 11.535076 12.558640 41 H 11.193662 9.449166 12.122510 10.524419 11.819333 42 H 9.270623 8.448130 10.383217 9.653487 10.557815 43 H 2.929506 4.299336 4.257941 5.300043 5.282923 44 H 9.812621 8.162116 10.524277 8.998192 10.153030 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279455 3.311497 0.000000 34 H 9.881289 2.593542 1.778255 0.000000 35 H 8.298006 3.058455 4.283619 4.731034 0.000000 36 H 10.024115 2.492617 4.743879 4.530636 1.775885 37 H 9.105289 2.474386 4.898078 4.856640 1.774421 38 H 8.656181 4.034876 2.572568 3.479095 3.481420 39 H 10.486856 4.306814 4.508514 4.617309 3.519988 40 H 13.918061 4.511802 6.141406 4.678097 6.462056 41 H 12.964687 5.797137 6.571476 6.157616 5.546159 42 H 11.838026 4.756410 3.632106 2.540627 6.742257 43 H 6.622845 5.156465 4.671861 5.293203 5.938653 44 H 11.138395 6.907503 4.774781 5.187891 7.120396 45 H 4.583638 6.828260 6.011980 7.076054 6.644571 46 H 4.597385 5.589709 4.282852 5.827194 3.960505 47 H 2.675785 8.947617 7.746426 9.088404 8.163712 48 H 2.675810 8.059886 6.517174 8.175300 6.187970 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979982 4.815647 0.000000 39 H 3.152206 4.691207 2.393734 0.000000 40 H 4.970872 6.179644 6.022948 4.948343 0.000000 41 H 4.520049 6.286696 4.733833 2.493972 4.298048 42 H 6.246001 7.042919 4.522099 5.254197 4.318611 43 H 6.830372 5.623674 6.644692 8.319344 9.355847 44 H 7.183410 8.308058 3.708462 4.557875 6.825095 45 H 7.949725 6.655214 7.500006 9.294443 11.201736 46 H 5.631384 5.100111 4.219001 5.944180 9.440425 47 H 9.706768 8.492938 8.835920 10.724542 13.291411 48 H 7.931974 7.348925 6.309267 8.009168 11.863828 41 42 43 44 45 41 H 0.000000 42 H 6.042048 0.000000 43 H 10.463756 7.606393 0.000000 44 H 5.539901 4.166540 9.360678 0.000000 45 H 11.637184 9.364444 2.295316 10.334844 0.000000 46 H 8.426021 7.827596 4.765941 7.323116 4.294904 47 H 13.175536 11.236771 4.714736 11.497080 2.454856 48 H 10.459981 10.014423 6.315974 8.904389 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833759 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9417608293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8996435362 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.33D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2292 1676. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1016. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2062 123. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 3 cycles NFock= 3 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 0.000000543 -0.000003475 -0.000002281 2 9 0.000000377 -0.000002244 -0.000000408 3 9 -0.000000340 0.000001995 0.000000458 4 8 -0.000000265 0.000001663 0.000000595 5 7 0.000000280 -0.000000917 0.000003233 6 7 0.000000217 -0.000000355 -0.000001610 7 7 -0.000000045 0.000000573 0.000004107 8 7 0.000000273 -0.000000722 0.000005587 9 7 -0.000000464 0.000001893 -0.000000492 10 6 -0.000000019 0.000000181 0.000000152 11 6 0.000000016 -0.000000386 -0.000001767 12 6 0.000000249 -0.000001292 0.000001510 13 6 -0.000000126 0.000000668 0.000000228 14 6 -0.000000268 0.000001144 -0.000003057 15 6 0.000000052 -0.000001272 -0.000001781 16 6 0.000000093 -0.000000572 0.000000014 17 6 -0.000000406 0.000002376 0.000000569 18 6 0.000000312 -0.000001521 -0.000001740 19 6 0.000000045 -0.000000150 0.000000045 20 6 -0.000000478 0.000002850 0.000000663 21 6 0.000000360 -0.000001636 0.000004183 22 6 0.000000538 -0.000003197 -0.000002281 23 6 -0.000000270 0.000001578 0.000000353 24 6 0.000000050 -0.000000799 -0.000001570 25 6 -0.000000011 0.000000587 0.000005580 26 6 0.000000124 -0.000001804 -0.000002085 27 6 -0.000000182 0.000000877 -0.000000668 28 6 0.000000160 -0.000001234 -0.000001524 29 6 -0.000000606 0.000001668 -0.000000659 30 6 -0.000000325 0.000000549 -0.000000918 31 6 0.000000298 0.000001514 -0.000001023 32 1 0.000000196 -0.000001381 -0.000002152 33 1 0.000000303 -0.000001483 0.000001608 34 1 0.000000460 -0.000002560 0.000001090 35 1 -0.000000425 0.000002166 -0.000002714 36 1 -0.000000369 0.000001737 -0.000003033 37 1 -0.000000212 0.000000694 -0.000004412 38 1 -0.000000276 0.000001786 0.000001908 39 1 -0.000000561 0.000003355 0.000000791 40 1 0.000000194 -0.000001154 -0.000000186 41 1 -0.000000707 0.000004186 0.000000940 42 1 0.000000567 -0.000002846 0.000003757 43 1 0.000000689 -0.000004346 -0.000002315 44 1 -0.000000146 0.000001605 0.000006545 45 1 0.000000507 -0.000003115 -0.000002639 46 1 -0.000000257 0.000001704 -0.000000429 47 1 0.000000330 -0.000001879 -0.000002168 48 1 -0.000000472 0.000002991 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006545 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 0.000000493 RMS 0.000000097 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= 1.32D-11 DEPred=-2.07D-11 R=-6.36D-01 Trust test=-6.36D-01 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 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 --- 0.00127 0.00326 0.00384 0.00527 0.00615 Eigenvalues --- 0.00861 0.00952 0.01171 0.01478 0.01509 Eigenvalues --- 0.01702 0.01864 0.01953 0.02101 0.02102 Eigenvalues --- 0.02148 0.02160 0.02174 0.02197 0.02206 Eigenvalues --- 0.02213 0.02218 0.02228 0.02249 0.02257 Eigenvalues --- 0.02270 0.02279 0.02289 0.02321 0.02473 Eigenvalues --- 0.02513 0.02682 0.02831 0.03398 0.03908 Eigenvalues --- 0.04943 0.05164 0.05348 0.05584 0.05612 Eigenvalues --- 0.05696 0.06066 0.06481 0.06574 0.06948 Eigenvalues --- 0.07607 0.08364 0.08423 0.09318 0.12340 Eigenvalues --- 0.14702 0.15099 0.15501 0.15921 0.15978 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16030 0.16099 0.16146 0.16424 0.17089 Eigenvalues --- 0.17546 0.19494 0.20506 0.21975 0.22254 Eigenvalues --- 0.22804 0.23084 0.23360 0.23879 0.24012 Eigenvalues --- 0.24251 0.24780 0.24817 0.25023 0.25200 Eigenvalues --- 0.25413 0.25869 0.26022 0.26515 0.27479 Eigenvalues --- 0.28412 0.29109 0.29654 0.30363 0.31886 Eigenvalues --- 0.32576 0.32708 0.33716 0.34505 0.34519 Eigenvalues --- 0.34564 0.34649 0.34707 0.34874 0.35109 Eigenvalues --- 0.35415 0.35490 0.35542 0.35581 0.35663 Eigenvalues --- 0.35745 0.35790 0.36021 0.36056 0.36225 Eigenvalues --- 0.36403 0.40766 0.41398 0.42148 0.42626 Eigenvalues --- 0.43088 0.43539 0.44355 0.45921 0.46138 Eigenvalues --- 0.46553 0.46834 0.47491 0.47769 0.47914 Eigenvalues --- 0.47987 0.49238 0.49976 0.50354 0.51969 Eigenvalues --- 0.52466 0.53600 0.55027 0.56379 0.61113 Eigenvalues --- 0.64427 0.65553 1.28765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.34979351D-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: 0.32641 0.67359 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001975 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 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 -0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 -0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 -0.00000 0.00000 -0.00000 2.53429 R5 2.65830 0.00000 -0.00000 0.00000 0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 -0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 -0.00000 0.00000 -0.00000 2.73937 R9 2.53317 0.00000 0.00000 -0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 -0.00000 0.00000 2.45175 R11 2.60646 -0.00000 -0.00000 0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 -0.00000 0.00000 0.00000 2.94491 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 2.89532 -0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84880 0.00000 -0.00000 0.00000 -0.00000 2.84880 R21 2.06618 0.00000 -0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 -0.00000 0.00000 -0.00000 2.05791 R24 2.63407 0.00000 0.00000 -0.00000 0.00000 2.63407 R25 2.63588 0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 -0.00000 0.00000 -0.00000 2.61512 R30 2.62807 0.00000 0.00000 -0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 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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 3.13449 D84 -0.00675 -0.00000 0.00000 -0.00000 0.00000 -0.00675 D85 0.00302 -0.00000 0.00000 -0.00000 0.00000 0.00302 D86 -3.12333 0.00000 0.00000 0.00000 0.00000 -3.12333 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 0.00002 0.00000 0.00003 -2.92631 D90 0.21688 0.00000 0.00002 0.00000 0.00003 0.21691 D91 0.22993 0.00000 0.00003 0.00000 0.00003 0.22996 D92 -2.91003 0.00000 0.00003 0.00000 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 -0.00121 -0.00000 -0.00000 0.00000 0.00000 -0.00121 D96 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00228 -0.00000 -0.00000 0.00000 -0.00000 -0.00228 D99 -0.00228 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 -0.00000 -0.00000 0.00000 -0.00000 3.13897 D101 -3.13064 -0.00000 0.00000 0.00000 0.00000 -3.13064 D102 0.02405 0.00000 0.00000 -0.00000 0.00000 0.02405 D103 0.00933 -0.00000 0.00000 0.00000 0.00000 0.00933 D104 -3.11917 0.00000 0.00000 -0.00000 0.00000 -3.11917 D105 3.13281 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D106 -0.00623 0.00000 -0.00000 -0.00000 -0.00000 -0.00624 D107 -0.00719 -0.00000 -0.00000 0.00000 -0.00000 -0.00719 D108 3.13695 0.00000 -0.00000 -0.00000 -0.00000 3.13695 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 3.12347 0.00000 -0.00000 0.00000 -0.00000 3.12347 D112 -0.01142 -0.00000 -0.00000 0.00000 -0.00000 -0.01142 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 3.14001 -0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 -0.00000 -0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 -0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 -0.00000 0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 -0.00000 0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 -0.00000 -0.00000 0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.510418D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763099 -1.701504 2.596170 2 9 0 -3.549690 -0.999419 1.766642 3 9 0 -6.991894 -0.956784 -1.398835 4 8 0 -0.814837 0.236355 -1.265759 5 7 0 -2.119022 2.019101 0.700631 6 7 0 1.555727 -1.052756 0.249883 7 7 0 -1.848825 2.725730 -0.421654 8 7 0 -3.658595 3.572136 0.623552 9 7 0 8.633004 0.990597 -1.670384 10 6 0 -1.514118 -0.222421 -0.134664 11 6 0 -0.878741 -1.580939 0.288739 12 6 0 -1.367024 0.817480 1.003913 13 6 0 -2.998757 -0.433019 -0.467687 14 6 0 -0.818929 -2.561891 -0.886679 15 6 0 0.489454 -1.408518 0.897782 16 6 0 -3.943049 -0.805874 0.487413 17 6 0 -3.470915 -0.247673 -1.767038 18 6 0 2.658962 -0.984345 1.074871 19 6 0 -5.286156 -0.988155 0.208283 20 6 0 -4.810085 -0.419955 -2.100247 21 6 0 -3.203592 2.529747 1.300527 22 6 0 2.417505 -1.300509 2.383251 23 6 0 -5.695428 -0.787292 -1.100556 24 6 0 3.953998 -0.573998 0.498484 25 6 0 -2.799155 3.644563 -0.421970 26 6 0 5.152198 -0.726579 1.207366 27 6 0 3.990387 -0.016977 -0.785718 28 6 0 6.357605 -0.323807 0.655607 29 6 0 5.190402 0.387297 -1.349038 30 6 0 6.379632 0.236260 -0.627189 31 6 0 7.625815 0.653158 -1.204248 32 1 0 -1.530272 -1.997727 1.061565 33 1 0 -0.312850 1.081529 1.107285 34 1 0 -1.734962 0.429356 1.952541 35 1 0 -0.160242 -2.178861 -1.666870 36 1 0 -1.815060 -2.714631 -1.308686 37 1 0 -0.436410 -3.527133 -0.546842 38 1 0 -1.012600 1.183187 -1.366199 39 1 0 -2.758081 0.032977 -2.532507 40 1 0 -5.983071 -1.274445 0.985473 41 1 0 -5.164001 -0.273641 -3.113396 42 1 0 -3.612910 2.120622 2.212765 43 1 0 3.102413 -1.307339 3.218118 44 1 0 -2.866821 4.390540 -1.200573 45 1 0 5.152734 -1.174269 2.194888 46 1 0 3.064080 0.097134 -1.336013 47 1 0 7.280633 -0.446733 1.210481 48 1 0 5.210042 0.820242 -2.342704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447605 0.000000 3 F 8.755260 4.676626 0.000000 4 O 4.599965 4.266382 6.292640 0.000000 5 N 5.073715 3.506374 6.083464 2.957325 0.000000 6 N 2.560116 5.326227 8.705705 3.094923 4.810744 7 N 5.960689 4.643093 6.400542 2.824647 1.353460 8 N 7.159181 4.713558 5.975955 4.773247 2.188183 9 N 9.348064 12.813717 15.748125 9.486532 11.058281 10 C 3.851085 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107464 6.372450 2.392301 3.829913 12 C 3.663057 2.940563 6.368702 2.407079 1.449611 13 C 5.014762 2.369928 4.133583 2.419605 2.855134 14 C 3.920882 4.115640 6.398763 2.823809 5.019490 15 C 1.745062 4.151743 7.838947 3.014580 4.311796 16 C 5.234199 1.352264 3.588337 3.734376 3.369424 17 C 6.251246 3.613616 3.610499 2.745963 3.613207 18 C 2.534356 6.247090 9.962881 4.363019 5.655958 19 C 6.542504 2.333222 2.343790 4.864661 4.395081 20 C 7.399938 4.108187 2.353817 4.133899 4.586473 21 C 5.942795 3.576599 5.813234 4.189466 1.340496 22 C 1.715573 6.006520 10.146876 5.111287 5.867801 23 C 7.497609 3.587481 1.341089 4.989521 4.889867 24 C 3.981632 7.621978 11.115705 5.148885 6.606557 25 C 7.097835 5.188439 6.301247 4.033036 2.089245 26 C 4.705682 8.724110 12.422731 6.530627 7.788849 27 C 4.968922 8.020755 11.039458 4.835783 6.609063 28 C 6.079665 9.992265 13.521483 7.446432 8.794569 29 C 6.287190 9.381879 12.256319 6.007713 7.764767 30 C 6.759469 10.288284 13.446802 7.222753 8.784574 31 C 8.190512 11.681144 14.707386 8.451161 10.022784 32 H 2.775304 2.360467 6.080003 3.304452 4.075758 33 H 3.334624 3.904130 7.419231 2.568589 2.075250 34 H 3.345913 2.317153 6.386583 3.352810 2.059629 35 H 4.387931 4.966734 6.945270 2.534295 5.202380 36 H 4.787612 3.925371 5.467885 3.116185 5.151501 37 H 3.827566 4.629693 7.092739 3.850180 5.928581 38 H 5.212956 4.584243 6.350787 0.972465 2.488917 39 H 6.458364 4.491678 4.493329 2.328565 3.847891 40 H 6.948923 2.570449 2.608363 5.836198 5.085219 41 H 8.352751 5.191101 2.597613 4.752798 5.392158 42 H 5.822809 3.152409 5.825085 4.845596 2.128041 43 H 2.452463 6.815576 11.105592 6.150853 6.683287 44 H 8.043916 6.190504 6.756435 4.633804 3.130097 45 H 4.439358 8.714709 12.667049 7.041153 8.081388 46 H 4.898130 7.387209 10.111246 3.882051 5.891215 47 H 6.780327 10.858669 14.518047 8.493233 9.731073 48 H 7.108233 9.845344 12.366727 6.148162 8.025853 6 7 8 9 10 6 N 0.000000 7 N 5.130194 0.000000 8 N 6.979857 2.254800 0.000000 9 N 7.612527 10.697605 12.767532 0.000000 10 C 3.203323 2.980937 4.424063 10.334114 0.000000 11 C 2.491409 4.471366 5.864628 10.046106 1.558379 12 C 3.550890 2.430184 3.603346 10.352893 1.548996 13 C 4.652129 3.361868 4.203267 11.780112 1.536037 14 C 3.034510 5.407020 6.926095 10.127852 2.553808 15 C 1.297412 4.929551 6.487559 8.869534 2.546973 16 C 5.509438 4.205282 4.389353 12.885670 2.574316 17 C 5.475697 3.644496 4.510108 12.167477 2.548399 18 C 1.379280 6.026971 7.802354 6.864838 4.411133 19 C 6.842315 5.099510 4.859800 14.184071 3.864225 20 C 6.815212 4.634875 4.968078 13.523722 3.842647 21 C 6.048909 2.199934 1.323592 12.300418 3.533911 22 C 2.314152 6.502281 7.984872 7.766180 4.791641 23 C 7.380611 5.253435 5.111345 14.449552 4.328439 24 C 2.458194 6.738518 8.669351 5.389345 5.515866 25 C 6.440590 1.321886 1.355359 11.802387 4.085026 26 C 3.736009 7.974112 9.820889 4.831785 6.818723 27 C 2.841281 6.461531 8.565903 4.832362 5.546679 28 C 4.873809 8.820752 10.747263 3.509321 7.911942 29 C 4.223880 7.475228 9.609321 3.509806 6.840837 30 C 5.069603 8.599257 10.651686 2.595181 7.922390 31 C 6.470750 9.730201 11.798271 1.159990 9.243864 32 H 3.327940 4.961094 5.978711 10.940100 2.140779 33 H 2.963426 2.720344 4.198943 9.367605 2.164664 34 H 3.990531 3.305011 3.917096 10.997058 2.197729 35 H 2.808310 5.334499 7.110448 9.347013 2.829892 36 H 4.068558 5.512304 6.830491 11.091509 2.771282 37 H 3.275045 6.411620 7.883648 10.194434 3.500352 38 H 3.769279 1.992706 4.082582 9.652320 1.934924 39 H 5.246852 3.540249 4.826726 11.463730 2.713361 40 H 7.577844 5.922279 5.387348 15.027097 4.725781 41 H 7.554695 5.218437 5.569652 13.929749 4.711382 42 H 6.374798 3.227741 2.152807 12.896442 3.924946 43 H 3.356706 7.350398 8.732255 7.730808 5.807801 44 H 7.161859 2.101101 2.150378 12.001096 4.923960 45 H 4.090998 8.430784 10.130990 5.633760 7.125990 46 H 2.472336 5.646433 7.817281 5.650043 4.743970 47 H 5.836485 9.801806 11.668869 3.492021 8.899852 48 H 4.856299 7.559691 9.748041 3.492521 7.153804 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075598 0.000000 15 C 1.507521 2.900490 3.870882 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838209 4.492067 17 C 3.566957 3.638554 1.394847 3.628177 4.912571 18 C 3.672774 4.411368 5.890096 4.293257 2.217667 19 C 4.447829 4.387817 2.448940 4.861246 5.831792 20 C 4.744534 4.798096 2.438510 4.689346 6.168513 21 C 4.829740 2.528403 3.456374 6.032849 5.413938 22 C 3.915464 4.550946 6.181932 4.770538 2.436321 23 C 5.075480 5.073378 2.792502 5.193765 6.529323 24 C 4.940981 5.523129 7.020981 5.352684 3.585935 25 C 5.612394 3.475132 4.082721 6.531258 6.171736 26 C 6.160034 6.702669 8.326467 6.588455 4.722506 27 C 5.225786 5.709725 7.008736 5.442086 4.126390 28 C 7.353888 7.816249 9.424183 7.674001 5.972473 29 C 6.587166 6.980063 8.277200 6.709958 5.511085 30 C 7.538243 7.937821 9.403593 7.727630 6.302779 31 C 8.918950 9.261433 10.705319 9.041631 7.719889 32 H 1.093373 2.820525 2.635027 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184079 2.624485 34 H 2.746386 1.088996 2.863280 4.224672 3.072186 35 H 2.167524 4.191356 3.541634 1.090540 2.755535 36 H 2.171110 4.245546 2.704473 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424209 2.713718 3.780615 3.754825 39 H 3.754474 3.880303 2.130390 3.633511 4.938753 40 H 5.160772 5.067976 3.424295 5.641883 6.474508 41 H 5.625568 5.706121 3.422494 5.392032 7.024177 42 H 4.987896 2.864176 3.752744 6.272066 5.568968 43 H 4.950324 5.421571 7.181495 5.813793 3.495962 44 H 6.467540 4.458241 4.880703 7.254564 7.021165 45 H 6.338570 6.920457 8.607297 6.861654 4.845981 46 H 4.582749 5.062494 6.147606 4.727587 3.726329 47 H 8.289234 8.742018 10.415484 8.629882 6.866070 48 H 7.054320 7.379543 8.512975 7.064511 6.144271 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630498 6.796655 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512025 4.146743 6.838808 4.231514 4.779836 22 C 6.655487 7.280580 1.367523 8.010895 8.550741 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900458 7.769711 1.475712 9.253983 9.142554 25 C 4.684214 4.172525 7.311523 5.295703 4.835366 26 C 9.124041 9.134249 2.510025 10.489320 10.501495 27 C 8.073576 7.529092 2.484006 9.380058 8.907227 28 C 10.313299 10.122984 3.780483 11.671274 11.503098 29 C 9.392344 8.694614 3.763632 10.680608 10.061099 30 C 10.434851 9.928077 4.269692 11.759585 11.305321 31 C 11.782576 11.147450 5.704860 13.092294 12.514232 32 H 2.751664 3.850945 4.310081 3.981707 4.821161 33 H 4.138221 4.472346 3.619468 5.461280 5.724320 34 H 2.923704 4.160188 4.698449 4.202708 5.157790 35 H 4.564609 3.834068 4.109979 5.586500 4.990251 36 H 3.376042 3.006298 5.356501 4.162983 3.855163 37 H 4.557570 4.631625 4.321695 5.525999 5.585396 38 H 3.997470 2.872515 4.912980 5.045493 4.186859 39 H 3.350781 1.082977 6.587297 3.865981 2.145394 40 H 2.151584 3.865424 8.647363 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413241 4.633337 7.090275 4.059827 5.146828 43 H 7.572764 8.317651 2.212348 8.917908 9.574972 44 H 5.568688 4.711564 8.037494 6.063697 5.265601 45 H 9.261989 9.535342 2.740330 10.627872 10.875428 46 H 7.296586 6.558265 2.673215 8.560909 7.928046 47 H 11.252681 11.158002 4.654811 12.618310 12.535832 48 H 9.717658 8.765320 4.630805 10.952078 10.099496 21 22 23 24 25 21 C 0.000000 22 C 6.887661 0.000000 23 C 4.793454 8.844207 0.000000 24 C 7.842679 2.537908 9.783346 0.000000 25 C 2.091263 7.715993 5.337623 8.015521 0.000000 26 C 8.968364 3.031608 11.090590 1.400527 9.218766 27 C 7.911483 3.763480 9.721498 1.400276 7.722504 28 C 9.998759 4.411699 12.189116 2.421695 10.037699 29 C 9.059218 4.946476 10.951836 2.422007 8.677688 30 C 10.040635 5.207961 12.127606 2.794165 9.793303 31 C 11.272601 6.619174 13.399298 4.229356 10.873843 32 H 4.832714 4.221126 4.846488 5.693969 5.970459 33 H 3.238992 3.841488 6.110582 4.617078 3.884518 34 H 2.644549 4.518952 5.146546 5.956952 4.136226 35 H 6.343376 4.880549 5.735457 4.918467 6.513517 36 H 6.019927 5.791782 4.337651 6.413283 6.495696 37 H 6.910561 4.657051 5.955720 5.393459 7.551912 38 H 3.704740 5.656212 5.087459 5.588545 3.184607 39 H 4.596139 7.261512 3.369174 7.389678 4.183254 40 H 4.721932 8.516110 2.161383 9.973622 6.026181 41 H 5.584345 9.420553 2.144243 9.811922 5.309293 42 H 1.080325 6.935352 4.875546 8.213272 3.150623 43 H 7.626670 1.079884 9.814450 2.942685 8.520569 44 H 3.135518 8.553124 5.900930 8.605639 1.080409 45 H 9.184106 2.744612 11.344264 2.162192 9.659277 46 H 7.221680 4.025468 8.807193 2.146568 6.913556 47 H 10.898923 5.074873 13.184652 3.404355 11.000261 48 H 9.326563 5.884768 11.093078 3.404982 8.707080 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803857 6.149268 8.073748 7.527736 8.391017 33 H 5.757258 4.827839 6.831834 6.066405 6.965070 34 H 7.023136 6.362146 8.230367 7.672214 8.516979 35 H 6.212276 4.762131 7.163620 5.942691 7.048667 36 H 7.669781 6.422931 8.738817 7.661598 8.736428 37 H 6.492525 5.654626 7.606958 6.901253 7.786399 38 H 6.948033 5.177570 7.789650 6.253876 7.489186 39 H 8.782716 6.971054 9.663700 8.043913 9.336454 40 H 11.150946 10.207263 12.381632 11.535070 12.558636 41 H 11.193663 9.449169 12.122513 10.524423 11.819336 42 H 9.270626 8.448098 10.383214 9.653453 10.557796 43 H 2.929509 4.299330 4.257942 5.300038 5.282921 44 H 9.812632 8.162084 10.524282 8.998158 10.153015 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279438 3.311499 0.000000 34 H 9.881273 2.593544 1.778255 0.000000 35 H 8.298014 3.058455 4.283617 4.731033 0.000000 36 H 10.024122 2.492617 4.743879 4.530637 1.775885 37 H 9.105300 2.474386 4.898078 4.856640 1.774421 38 H 8.656175 4.034877 2.572568 3.479095 3.481419 39 H 10.486859 4.306812 4.508515 4.617310 3.519989 40 H 13.918057 4.511801 6.141405 4.678097 6.462061 41 H 12.964691 5.797134 6.571477 6.157616 5.546161 42 H 11.838005 4.756411 3.632106 2.540627 6.742258 43 H 6.622842 5.156465 4.671866 5.293203 5.938652 44 H 11.138377 6.907502 4.774781 5.187891 7.120396 45 H 4.583639 6.828255 6.011997 7.076065 6.644554 46 H 4.597385 5.589713 4.282803 5.827158 3.960540 47 H 2.675785 8.947614 7.746433 9.088407 8.163702 48 H 2.675810 8.059889 6.517134 8.175268 6.187998 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979979 4.815646 0.000000 39 H 3.152202 4.691205 2.393734 0.000000 40 H 4.970877 6.179647 6.022947 4.948343 0.000000 41 H 4.520047 6.286695 4.733834 2.493972 4.298048 42 H 6.246003 7.042920 4.522099 5.254199 4.318610 43 H 6.830371 5.623671 6.644698 8.319347 9.355844 44 H 7.183408 8.308057 3.708461 4.557876 6.825091 45 H 7.949710 6.655192 7.500018 9.294445 11.201735 46 H 5.631410 5.100151 4.218974 5.944180 9.440417 47 H 9.706760 8.492926 8.835928 10.724545 13.291410 48 H 7.931997 7.348959 6.309244 8.009170 11.863821 41 42 43 44 45 41 H 0.000000 42 H 6.042051 0.000000 43 H 10.463757 7.606393 0.000000 44 H 5.539902 4.166540 9.360685 0.000000 45 H 11.637183 9.364461 2.295326 10.334869 0.000000 46 H 8.426025 7.827549 4.765934 7.323064 4.294904 47 H 13.175538 11.236777 4.714740 11.497096 2.454857 48 H 10.459986 10.014378 6.315967 8.904336 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833759 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9420670264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8999497239 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.00D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2293 1834. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2414 766. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000551 -0.000003470 -0.000002299 2 9 0.000000383 -0.000002265 -0.000000362 3 9 -0.000000350 0.000001992 0.000000446 4 8 -0.000000292 0.000001623 0.000000599 5 7 0.000000215 -0.000000864 0.000003342 6 7 -0.000000092 -0.000000440 -0.000001600 7 7 -0.000000016 0.000000562 0.000004110 8 7 0.000000228 -0.000000759 0.000005663 9 7 -0.000000355 0.000001916 -0.000000548 10 6 -0.000000011 0.000000160 0.000000190 11 6 0.000000020 -0.000000357 -0.000001743 12 6 0.000000278 -0.000001347 0.000001500 13 6 -0.000000092 0.000000650 0.000000235 14 6 -0.000000263 0.000001150 -0.000003052 15 6 0.000000286 -0.000001179 -0.000001913 16 6 0.000000100 -0.000000562 -0.000000094 17 6 -0.000000401 0.000002377 0.000000587 18 6 0.000000161 -0.000001488 -0.000001819 19 6 -0.000000000 -0.000000167 0.000000004 20 6 -0.000000491 0.000002860 0.000000662 21 6 0.000000385 -0.000001676 0.000004127 22 6 0.000000512 -0.000003274 -0.000002061 23 6 -0.000000234 0.000001576 0.000000422 24 6 0.000000163 -0.000000796 -0.000001527 25 6 0.000000016 0.000000642 0.000005538 26 6 0.000000316 -0.000001729 -0.000001989 27 6 -0.000000169 0.000000879 -0.000000879 28 6 0.000000134 -0.000001038 -0.000001797 29 6 -0.000000209 0.000001581 -0.000000548 30 6 -0.000000143 0.000000606 -0.000001023 31 6 -0.000000283 0.000001334 -0.000000749 32 1 0.000000194 -0.000001378 -0.000002162 33 1 0.000000276 -0.000001478 0.000001605 34 1 0.000000472 -0.000002538 0.000001072 35 1 -0.000000435 0.000002161 -0.000002705 36 1 -0.000000368 0.000001734 -0.000003039 37 1 -0.000000216 0.000000697 -0.000004418 38 1 -0.000000269 0.000001791 0.000001907 39 1 -0.000000562 0.000003375 0.000000794 40 1 0.000000206 -0.000001164 -0.000000190 41 1 -0.000000712 0.000004202 0.000000933 42 1 0.000000583 -0.000002830 0.000003712 43 1 0.000000717 -0.000004352 -0.000002298 44 1 -0.000000146 0.000001630 0.000006535 45 1 0.000000470 -0.000003045 -0.000002595 46 1 -0.000000307 0.000001627 -0.000000458 47 1 0.000000262 -0.000001812 -0.000002127 48 1 -0.000000510 0.000002882 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006535 RMS 0.000001801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000029 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= 9.09D-13 DEPred=-4.51D-11 R=-2.02D-02 Trust test=-2.02D-02 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00183 0.00310 0.00361 0.00524 0.00593 Eigenvalues --- 0.00872 0.00917 0.01198 0.01470 0.01489 Eigenvalues --- 0.01703 0.01861 0.01952 0.02090 0.02102 Eigenvalues --- 0.02149 0.02162 0.02169 0.02196 0.02206 Eigenvalues --- 0.02214 0.02217 0.02228 0.02246 0.02255 Eigenvalues --- 0.02267 0.02277 0.02289 0.02322 0.02478 Eigenvalues --- 0.02515 0.02678 0.02835 0.03266 0.03910 Eigenvalues --- 0.04945 0.05180 0.05301 0.05568 0.05612 Eigenvalues --- 0.05692 0.06005 0.06462 0.06547 0.07024 Eigenvalues --- 0.07614 0.08240 0.08476 0.09311 0.12341 Eigenvalues --- 0.14446 0.15234 0.15565 0.15924 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16011 Eigenvalues --- 0.16029 0.16093 0.16150 0.16409 0.17098 Eigenvalues --- 0.17528 0.19420 0.20345 0.21958 0.22148 Eigenvalues --- 0.22737 0.22870 0.23294 0.23886 0.24079 Eigenvalues --- 0.24185 0.24735 0.24832 0.25013 0.25223 Eigenvalues --- 0.25360 0.25840 0.26039 0.26586 0.27309 Eigenvalues --- 0.28460 0.29037 0.29655 0.30448 0.31874 Eigenvalues --- 0.32393 0.32735 0.33421 0.34509 0.34521 Eigenvalues --- 0.34574 0.34664 0.34803 0.34893 0.35047 Eigenvalues --- 0.35429 0.35488 0.35549 0.35578 0.35647 Eigenvalues --- 0.35723 0.35802 0.36027 0.36063 0.36195 Eigenvalues --- 0.36458 0.40408 0.41445 0.42056 0.42633 Eigenvalues --- 0.43016 0.43561 0.44127 0.45774 0.46334 Eigenvalues --- 0.46562 0.46840 0.47551 0.47770 0.47890 Eigenvalues --- 0.48002 0.49077 0.49902 0.50044 0.52123 Eigenvalues --- 0.52466 0.53573 0.55046 0.56388 0.61235 Eigenvalues --- 0.64729 0.65396 1.28987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.78323365D-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: 0.78776 0.21224 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000382 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 -0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 -0.00000 -0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 -0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 -0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 -0.00000 -0.00000 -0.00000 2.94491 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 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 -0.00000 -0.00000 0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 -0.00000 0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 -0.00000 -0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 -0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 -0.00000 -0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 -0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 -0.00000 0.00000 -0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 -0.00000 -0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 0.00000 -0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 0.00000 0.00000 -0.00000 0.00000 1.91077 A14 1.92111 0.00000 -0.00000 0.00000 0.00000 1.92111 A15 1.94509 0.00000 -0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 -0.00000 -0.00000 -0.00000 1.96070 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 -0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 -0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 -0.00000 -0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 -0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 0.00000 -0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 -0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 -0.00000 -0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91847 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 -0.00000 -0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 -0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 0.00000 -0.00000 -0.00000 1.89217 A36 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0.00100 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14001 0.00000 -0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 0.00000 -0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 0.00000 0.00000 -0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 -0.00000 0.00000 -0.00495 D121 0.00321 0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.665600D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763100 -1.701504 2.596170 2 9 0 -3.549692 -0.999421 1.766641 3 9 0 -6.991892 -0.956785 -1.398840 4 8 0 -0.814837 0.236357 -1.265757 5 7 0 -2.119023 2.019101 0.700634 6 7 0 1.555727 -1.052755 0.249883 7 7 0 -1.848825 2.725731 -0.421650 8 7 0 -3.658596 3.572136 0.623555 9 7 0 8.633004 0.990594 -1.670388 10 6 0 -1.514118 -0.222421 -0.134663 11 6 0 -0.878741 -1.580938 0.288740 12 6 0 -1.367026 0.817480 1.003915 13 6 0 -2.998757 -0.433019 -0.467687 14 6 0 -0.818929 -2.561890 -0.886679 15 6 0 0.489454 -1.408517 0.897783 16 6 0 -3.943049 -0.805875 0.487411 17 6 0 -3.470913 -0.247671 -1.767038 18 6 0 2.658962 -0.984344 1.074871 19 6 0 -5.286157 -0.988156 0.208280 20 6 0 -4.810083 -0.419954 -2.100249 21 6 0 -3.203594 2.529746 1.300529 22 6 0 2.417505 -1.300509 2.383251 23 6 0 -5.695428 -0.787292 -1.100559 24 6 0 3.953999 -0.573998 0.498484 25 6 0 -2.799155 3.644565 -0.421966 26 6 0 5.152197 -0.726573 1.207367 27 6 0 3.990388 -0.016983 -0.785722 28 6 0 6.357605 -0.323802 0.655608 29 6 0 5.190403 0.387290 -1.349042 30 6 0 6.379632 0.236258 -0.627191 31 6 0 7.625815 0.653156 -1.204250 32 1 0 -1.530272 -1.997727 1.061565 33 1 0 -0.312851 1.081529 1.107288 34 1 0 -1.734964 0.429355 1.952543 35 1 0 -0.160243 -2.178859 -1.666870 36 1 0 -1.815060 -2.714631 -1.308685 37 1 0 -0.436410 -3.527132 -0.546842 38 1 0 -1.012599 1.183188 -1.366196 39 1 0 -2.758080 0.032979 -2.532507 40 1 0 -5.983072 -1.274447 0.985469 41 1 0 -5.163999 -0.273639 -3.113398 42 1 0 -3.612913 2.120620 2.212766 43 1 0 3.102414 -1.307340 3.218118 44 1 0 -2.866820 4.390543 -1.200568 45 1 0 5.152733 -1.174258 2.194892 46 1 0 3.064082 0.097124 -1.336018 47 1 0 7.280632 -0.446724 1.210483 48 1 0 5.210043 0.820230 -2.342710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447607 0.000000 3 F 8.755262 4.676626 0.000000 4 O 4.599964 4.266382 6.292640 0.000000 5 N 5.073715 3.506374 6.083465 2.957325 0.000000 6 N 2.560116 5.326228 8.705705 3.094923 4.810744 7 N 5.960688 4.643094 6.400544 2.824648 1.353460 8 N 7.159181 4.713559 5.975957 4.773247 2.188183 9 N 9.348064 12.813719 15.748124 9.486532 11.058284 10 C 3.851085 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107465 6.372450 2.392301 3.829913 12 C 3.663057 2.940563 6.368703 2.407079 1.449611 13 C 5.014762 2.369928 4.133583 2.419605 2.855135 14 C 3.920882 4.115639 6.398762 2.823810 5.019490 15 C 1.745062 4.151744 7.838947 3.014579 4.311796 16 C 5.234200 1.352264 3.588337 3.734376 3.369425 17 C 6.251246 3.613616 3.610499 2.745962 3.613208 18 C 2.534357 6.247092 9.962881 4.363018 5.655959 19 C 6.542506 2.333222 2.343790 4.864660 4.395082 20 C 7.399938 4.108187 2.353817 4.133898 4.586474 21 C 5.942796 3.576600 5.813235 4.189466 1.340495 22 C 1.715573 6.006522 10.146877 5.111286 5.867801 23 C 7.497611 3.587480 1.341089 4.989520 4.889868 24 C 3.981632 7.621980 11.115705 5.148884 6.606558 25 C 7.097835 5.188440 6.301250 4.033037 2.089245 26 C 4.705682 8.724111 12.422730 6.530626 7.788848 27 C 4.968923 8.020757 11.039457 4.835783 6.609069 28 C 6.079665 9.992266 13.521483 7.446431 8.794568 29 C 6.287191 9.381882 12.256318 6.007713 7.764772 30 C 6.759469 10.288286 13.446802 7.222752 8.784577 31 C 8.190512 11.681146 14.707384 8.451160 10.022787 32 H 2.775304 2.360467 6.080004 3.304452 4.075758 33 H 3.334623 3.904131 7.419231 2.568589 2.075250 34 H 3.345913 2.317153 6.386583 3.352810 2.059628 35 H 4.387931 4.966733 6.945268 2.534295 5.202380 36 H 4.787612 3.925369 5.467883 3.116186 5.151502 37 H 3.827566 4.629692 7.092738 3.850180 5.928581 38 H 5.212955 4.584244 6.350787 0.972465 2.488917 39 H 6.458363 4.491678 4.493329 2.328564 3.847892 40 H 6.948925 2.570448 2.608363 5.836198 5.085220 41 H 8.352752 5.191101 2.597613 4.752798 5.392159 42 H 5.822810 3.152409 5.825085 4.845596 2.128041 43 H 2.452463 6.815579 11.105594 6.150853 6.683288 44 H 8.043915 6.190506 6.756438 4.633805 3.130097 45 H 4.439358 8.714710 12.667049 7.041151 8.081385 46 H 4.898131 7.387212 10.111245 3.882052 5.891224 47 H 6.780327 10.858670 14.518047 8.493231 9.731071 48 H 7.108233 9.845347 12.366725 6.148163 8.025860 6 7 8 9 10 6 N 0.000000 7 N 5.130194 0.000000 8 N 6.979858 2.254800 0.000000 9 N 7.612527 10.697607 12.767535 0.000000 10 C 3.203323 2.980938 4.424064 10.334115 0.000000 11 C 2.491409 4.471367 5.864628 10.046106 1.558379 12 C 3.550891 2.430184 3.603346 10.352896 1.548996 13 C 4.652129 3.361869 4.203268 11.780111 1.536037 14 C 3.034510 5.407021 6.926095 10.127851 2.553808 15 C 1.297412 4.929550 6.487560 8.869534 2.546973 16 C 5.509438 4.205284 4.389354 12.885671 2.574316 17 C 5.475696 3.644497 4.510109 12.167475 2.548398 18 C 1.379280 6.026971 7.802354 6.864838 4.411133 19 C 6.842315 5.099512 4.859802 14.184071 3.864225 20 C 6.815211 4.634877 4.968079 13.523720 3.842647 21 C 6.048910 2.199934 1.323592 12.300422 3.533911 22 C 2.314152 6.502281 7.984873 7.766180 4.791641 23 C 7.380610 5.253437 5.111347 14.449551 4.328439 24 C 2.458194 6.738518 8.669352 5.389345 5.515866 25 C 6.440590 1.321886 1.355359 11.802389 4.085027 26 C 3.736010 7.974110 9.820887 4.831785 6.818723 27 C 2.841281 6.461536 8.565909 4.832362 5.546681 28 C 4.873809 8.820750 10.747262 3.509321 7.911942 29 C 4.223880 7.475233 9.609327 3.509806 6.840838 30 C 5.069603 8.599258 10.651689 2.595181 7.922390 31 C 6.470750 9.730203 11.798273 1.159990 9.243865 32 H 3.327940 4.961095 5.978711 10.940100 2.140779 33 H 2.963427 2.720344 4.198943 9.367608 2.164664 34 H 3.990532 3.305011 3.917096 10.997062 2.197729 35 H 2.808310 5.334500 7.110448 9.347012 2.829892 36 H 4.068558 5.512305 6.830491 11.091508 2.771282 37 H 3.275044 6.411621 7.883648 10.194433 3.500352 38 H 3.769278 1.992707 4.082582 9.652320 1.934924 39 H 5.246850 3.540251 4.826726 11.463728 2.713360 40 H 7.577844 5.922280 5.387350 15.027097 4.725781 41 H 7.554694 5.218439 5.569654 13.929747 4.711382 42 H 6.374799 3.227741 2.152807 12.896446 3.924946 43 H 3.356706 7.350398 8.732256 7.730809 5.807801 44 H 7.161859 2.101101 2.150378 12.001097 4.923961 45 H 4.090999 8.430779 10.130986 5.633760 7.125989 46 H 2.472335 5.646441 7.817290 5.650043 4.743972 47 H 5.836486 9.801802 11.668866 3.492021 8.899852 48 H 4.856299 7.559698 9.748050 3.492521 7.153805 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900490 3.870882 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838208 4.492068 17 C 3.566957 3.638554 1.394847 3.628176 4.912570 18 C 3.672774 4.411369 5.890096 4.293256 2.217667 19 C 4.447829 4.387818 2.448940 4.861245 5.831792 20 C 4.744534 4.798096 2.438510 4.689345 6.168513 21 C 4.829740 2.528403 3.456374 6.032849 5.413939 22 C 3.915463 4.550946 6.181932 4.770537 2.436321 23 C 5.075480 5.073379 2.792502 5.193764 6.529323 24 C 4.940981 5.523130 7.020981 5.352684 3.585935 25 C 5.612395 3.475132 4.082722 6.531259 6.171737 26 C 6.160035 6.702668 8.326466 6.588457 4.722506 27 C 5.225786 5.709729 7.008736 5.442083 4.126389 28 C 7.353888 7.816249 9.424183 7.674002 5.972474 29 C 6.587166 6.980067 8.277200 6.709956 5.511085 30 C 7.538243 7.937823 9.403593 7.727629 6.302779 31 C 8.918950 9.261435 10.705318 9.041630 7.719889 32 H 1.093373 2.820525 2.635028 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184080 2.624485 34 H 2.746386 1.088996 2.863280 4.224671 3.072187 35 H 2.167524 4.191356 3.541633 1.090540 2.755535 36 H 2.171110 4.245546 2.704472 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424209 2.713718 3.780616 3.754824 39 H 3.754474 3.880303 2.130390 3.633511 4.938752 40 H 5.160772 5.067976 3.424295 5.641881 6.474509 41 H 5.625568 5.706121 3.422494 5.392032 7.024176 42 H 4.987896 2.864176 3.752744 6.272066 5.568969 43 H 4.950324 5.421572 7.181496 5.813792 3.495962 44 H 6.467541 4.458241 4.880704 7.254565 7.021165 45 H 6.338571 6.920455 8.607297 6.861657 4.845982 46 H 4.582748 5.062500 6.147606 4.727582 3.726329 47 H 8.289235 8.742017 10.415483 8.629884 6.866070 48 H 7.054319 7.379549 8.512975 7.064507 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630499 6.796654 0.000000 19 C 1.383863 2.783039 7.992240 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512026 4.146743 6.838809 4.231514 4.779836 22 C 6.655488 7.280579 1.367523 8.010897 8.550741 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900459 7.769710 1.475712 9.253984 9.142553 25 C 4.684216 4.172527 7.311523 5.295705 4.835368 26 C 9.124042 9.134247 2.510025 10.489320 10.501494 27 C 8.073577 7.529091 2.484006 9.380059 8.907225 28 C 10.313300 10.122983 3.780483 11.671274 11.503097 29 C 9.392345 8.694613 3.763632 10.680609 10.061097 30 C 10.434852 9.928076 4.269693 11.759585 11.305320 31 C 11.782577 11.147449 5.704861 13.092294 12.514230 32 H 2.751665 3.850945 4.310081 3.981708 4.821161 33 H 4.138222 4.472346 3.619469 5.461280 5.724320 34 H 2.923704 4.160188 4.698451 4.202709 5.157791 35 H 4.564607 3.834066 4.109978 5.586498 4.990249 36 H 3.376041 3.006298 5.356501 4.162981 3.855163 37 H 4.557569 4.631625 4.321695 5.525998 5.585396 38 H 3.997470 2.872515 4.912979 5.045494 4.186859 39 H 3.350781 1.082977 6.587295 3.865981 2.145394 40 H 2.151584 3.865424 8.647364 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413241 4.633337 7.090277 4.059827 5.146827 43 H 7.572766 8.317651 2.212348 8.917910 9.574972 44 H 5.568690 4.711566 8.037493 6.063700 5.265604 45 H 9.261990 9.535341 2.740330 10.627873 10.875427 46 H 7.296587 6.558264 2.673216 8.560909 7.928044 47 H 11.252682 11.158001 4.654811 12.618310 12.535831 48 H 9.717659 8.765319 4.630805 10.952078 10.099494 21 22 23 24 25 21 C 0.000000 22 C 6.887663 0.000000 23 C 4.793455 8.844207 0.000000 24 C 7.842681 2.537908 9.783346 0.000000 25 C 2.091263 7.715993 5.337625 8.015522 0.000000 26 C 8.968364 3.031608 11.090590 1.400527 9.218763 27 C 7.911488 3.763480 9.721498 1.400276 7.722509 28 C 9.998759 4.411699 12.189115 2.421695 10.037697 29 C 9.059224 4.946477 10.951835 2.422007 8.677693 30 C 10.040638 5.207962 12.127605 2.794165 9.793305 31 C 11.272605 6.619174 13.399297 4.229356 10.873845 32 H 4.832714 4.221126 4.846489 5.693969 5.970459 33 H 3.238992 3.841488 6.110582 4.617080 3.884518 34 H 2.644549 4.518953 5.146546 5.956954 4.136227 35 H 6.343375 4.880549 5.735455 4.918467 6.513518 36 H 6.019927 5.791782 4.337650 6.413283 6.495697 37 H 6.910561 4.657051 5.955719 5.393458 7.551913 38 H 3.704740 5.656211 5.087459 5.588544 3.184608 39 H 4.596139 7.261511 3.369174 7.389676 4.183255 40 H 4.721933 8.516112 2.161383 9.973623 6.026183 41 H 5.584345 9.420553 2.144243 9.811920 5.309295 42 H 1.080325 6.935354 4.875546 8.213275 3.150623 43 H 7.626671 1.079884 9.814451 2.942685 8.520569 44 H 3.135518 8.553123 5.900933 8.605638 1.080409 45 H 9.184102 2.744611 11.344264 2.162192 9.659271 46 H 7.221689 4.025469 8.807192 2.146568 6.913565 47 H 10.898921 5.074873 13.184651 3.404355 11.000257 48 H 9.326571 5.884769 11.093077 3.404982 8.707088 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803858 6.149268 8.073749 7.527735 8.391017 33 H 5.757257 4.827845 6.831834 6.066410 6.965073 34 H 7.023137 6.362151 8.230368 7.672218 8.516982 35 H 6.212278 4.762128 7.163621 5.942688 7.048666 36 H 7.669782 6.422929 8.738818 7.661595 8.736427 37 H 6.492527 5.654621 7.606960 6.901249 7.786398 38 H 6.948031 5.177571 7.789648 6.253878 7.489185 39 H 8.782714 6.971052 9.663698 8.043911 9.336452 40 H 11.150947 10.207264 12.381633 11.535071 12.558637 41 H 11.193662 9.449166 12.122511 10.524420 11.819333 42 H 9.270626 8.448104 10.383215 9.653460 10.557800 43 H 2.929508 4.299332 4.257942 5.300039 5.282921 44 H 9.812628 8.162088 10.524279 8.998162 10.153015 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279441 3.311498 0.000000 34 H 9.881276 2.593543 1.778255 0.000000 35 H 8.298013 3.058455 4.283617 4.731034 0.000000 36 H 10.024122 2.492617 4.743879 4.530637 1.775885 37 H 9.105299 2.474386 4.898078 4.856640 1.774421 38 H 8.656175 4.034877 2.572568 3.479095 3.481419 39 H 10.486856 4.306812 4.508515 4.617310 3.519987 40 H 13.918058 4.511802 6.141406 4.678097 6.462059 41 H 12.964688 5.797135 6.571477 6.157617 5.546159 42 H 11.838009 4.756410 3.632106 2.540627 6.742257 43 H 6.622843 5.156465 4.671866 5.293205 5.938651 44 H 11.138378 6.907503 4.774781 5.187892 7.120397 45 H 4.583639 6.828256 6.011994 7.076064 6.644557 46 H 4.597385 5.589713 4.282812 5.827165 3.960534 47 H 2.675785 8.947615 7.746431 9.088407 8.163705 48 H 2.675810 8.059889 6.517141 8.175274 6.187993 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979980 4.815646 0.000000 39 H 3.152203 4.691205 2.393734 0.000000 40 H 4.970875 6.179646 6.022948 4.948343 0.000000 41 H 4.520047 6.286694 4.733833 2.493972 4.298048 42 H 6.246002 7.042919 4.522099 5.254198 4.318610 43 H 6.830370 5.623671 6.644697 8.319346 9.355846 44 H 7.183410 8.308058 3.708462 4.557878 6.825094 45 H 7.949713 6.655196 7.500015 9.294443 11.201736 46 H 5.631406 5.100144 4.218978 5.944179 9.440418 47 H 9.706761 8.492929 8.835925 10.724543 13.291411 48 H 7.931993 7.348953 6.309247 8.009167 11.863822 41 42 43 44 45 41 H 0.000000 42 H 6.042050 0.000000 43 H 10.463757 7.606396 0.000000 44 H 5.539905 4.166540 9.360685 0.000000 45 H 11.637182 9.364459 2.295324 10.334863 0.000000 46 H 8.426022 7.827558 4.765936 7.323072 4.294904 47 H 13.175536 11.236777 4.714739 11.497091 2.454857 48 H 10.459983 10.014386 6.315969 8.904344 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833757 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9419313714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8998140736 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3294. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3394 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3294. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2615 2105. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 2 cycles NFock= 2 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 0.000000546 -0.000003486 -0.000002309 2 9 0.000000400 -0.000002260 -0.000000359 3 9 -0.000000354 0.000002002 0.000000456 4 8 -0.000000273 0.000001681 0.000000624 5 7 0.000000160 -0.000000881 0.000003292 6 7 -0.000000109 -0.000000413 -0.000001576 7 7 0.000000035 0.000000542 0.000004077 8 7 0.000000250 -0.000000768 0.000005697 9 7 -0.000000361 0.000001929 -0.000000536 10 6 -0.000000045 0.000000156 0.000000186 11 6 0.000000018 -0.000000350 -0.000001722 12 6 0.000000274 -0.000001344 0.000001481 13 6 -0.000000112 0.000000667 0.000000236 14 6 -0.000000260 0.000001150 -0.000003059 15 6 0.000000324 -0.000001205 -0.000001924 16 6 0.000000088 -0.000000546 -0.000000117 17 6 -0.000000382 0.000002376 0.000000615 18 6 0.000000122 -0.000001564 -0.000001864 19 6 0.000000020 -0.000000155 0.000000023 20 6 -0.000000498 0.000002856 0.000000660 21 6 0.000000415 -0.000001645 0.000004176 22 6 0.000000517 -0.000003231 -0.000002024 23 6 -0.000000238 0.000001566 0.000000407 24 6 0.000000182 -0.000000796 -0.000001526 25 6 -0.000000023 0.000000588 0.000005522 26 6 0.000000350 -0.000001789 -0.000001997 27 6 -0.000000180 0.000000947 -0.000000887 28 6 0.000000140 -0.000001077 -0.000001818 29 6 -0.000000222 0.000001628 -0.000000518 30 6 -0.000000147 0.000000613 -0.000001018 31 6 -0.000000274 0.000001323 -0.000000758 32 1 0.000000199 -0.000001381 -0.000002164 33 1 0.000000278 -0.000001475 0.000001606 34 1 0.000000471 -0.000002539 0.000001070 35 1 -0.000000437 0.000002155 -0.000002701 36 1 -0.000000362 0.000001735 -0.000003035 37 1 -0.000000217 0.000000697 -0.000004418 38 1 -0.000000263 0.000001786 0.000001898 39 1 -0.000000578 0.000003360 0.000000787 40 1 0.000000200 -0.000001158 -0.000000191 41 1 -0.000000712 0.000004199 0.000000930 42 1 0.000000584 -0.000002819 0.000003717 43 1 0.000000718 -0.000004338 -0.000002297 44 1 -0.000000147 0.000001619 0.000006530 45 1 0.000000470 -0.000003087 -0.000002614 46 1 -0.000000316 0.000001656 -0.000000438 47 1 0.000000265 -0.000001851 -0.000002143 48 1 -0.000000518 0.000002926 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006530 RMS 0.000001803 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 0.000000047 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= -1.05D-11 DEPred=-2.67D-12 R= 3.92D+00 Trust test= 3.92D+00 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00143 0.00321 0.00382 0.00506 0.00610 Eigenvalues --- 0.00867 0.00938 0.01171 0.01471 0.01504 Eigenvalues --- 0.01707 0.01867 0.01951 0.02100 0.02102 Eigenvalues --- 0.02148 0.02161 0.02173 0.02197 0.02206 Eigenvalues --- 0.02214 0.02218 0.02230 0.02248 0.02255 Eigenvalues --- 0.02269 0.02277 0.02289 0.02322 0.02473 Eigenvalues --- 0.02513 0.02683 0.02837 0.03336 0.03913 Eigenvalues --- 0.04945 0.05170 0.05336 0.05583 0.05612 Eigenvalues --- 0.05694 0.06046 0.06457 0.06563 0.06949 Eigenvalues --- 0.07623 0.08364 0.08463 0.09315 0.12324 Eigenvalues --- 0.14685 0.15245 0.15555 0.15933 0.15975 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16007 Eigenvalues --- 0.16031 0.16090 0.16149 0.16435 0.17079 Eigenvalues --- 0.17551 0.19442 0.20387 0.21977 0.22253 Eigenvalues --- 0.22817 0.23077 0.23362 0.23918 0.23997 Eigenvalues --- 0.24228 0.24780 0.24832 0.25007 0.25138 Eigenvalues --- 0.25391 0.25864 0.26026 0.26564 0.27432 Eigenvalues --- 0.28417 0.29100 0.29643 0.30423 0.31892 Eigenvalues --- 0.32578 0.32683 0.33559 0.34518 0.34519 Eigenvalues --- 0.34571 0.34629 0.34679 0.34891 0.35092 Eigenvalues --- 0.35404 0.35490 0.35543 0.35586 0.35662 Eigenvalues --- 0.35744 0.35804 0.36021 0.36067 0.36247 Eigenvalues --- 0.36330 0.40539 0.41465 0.42073 0.42638 Eigenvalues --- 0.43008 0.43548 0.44341 0.45917 0.46474 Eigenvalues --- 0.46560 0.46825 0.47507 0.47764 0.47876 Eigenvalues --- 0.47997 0.49207 0.49964 0.50247 0.52011 Eigenvalues --- 0.52471 0.53600 0.55055 0.56401 0.61130 Eigenvalues --- 0.64514 0.65324 1.28842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-5.75861812D-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: 0.35892 0.64108 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000375 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 3.29769 0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 -0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 -0.00000 0.00000 -0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 0.00000 1.83769 R7 2.55767 0.00000 -0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 -0.00000 0.00000 -0.00000 2.60646 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.912989D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763099 -1.701507 2.596169 2 9 0 -3.549691 -0.999418 1.766642 3 9 0 -6.991894 -0.956781 -1.398835 4 8 0 -0.814837 0.236354 -1.265760 5 7 0 -2.119020 2.019100 0.700631 6 7 0 1.555726 -1.052757 0.249883 7 7 0 -1.848825 2.725729 -0.421655 8 7 0 -3.658592 3.572136 0.623553 9 7 0 8.633002 0.990601 -1.670383 10 6 0 -1.514118 -0.222422 -0.134664 11 6 0 -0.878741 -1.580940 0.288739 12 6 0 -1.367023 0.817479 1.003913 13 6 0 -2.998757 -0.433019 -0.467687 14 6 0 -0.818929 -2.561892 -0.886679 15 6 0 0.489454 -1.408520 0.897782 16 6 0 -3.943049 -0.805874 0.487413 17 6 0 -3.470915 -0.247673 -1.767038 18 6 0 2.658961 -0.984346 1.074871 19 6 0 -5.286157 -0.988153 0.208283 20 6 0 -4.810085 -0.419954 -2.100247 21 6 0 -3.203589 2.529748 1.300528 22 6 0 2.417505 -1.300512 2.383250 23 6 0 -5.695429 -0.787290 -1.100556 24 6 0 3.953998 -0.573998 0.498484 25 6 0 -2.799154 3.644563 -0.421970 26 6 0 5.152197 -0.726577 1.207367 27 6 0 3.990387 -0.016979 -0.785719 28 6 0 6.357604 -0.323804 0.655608 29 6 0 5.190402 0.387296 -1.349038 30 6 0 6.379631 0.236262 -0.627189 31 6 0 7.625814 0.653161 -1.204247 32 1 0 -1.530272 -1.997728 1.061565 33 1 0 -0.312849 1.081528 1.107284 34 1 0 -1.734960 0.429356 1.952541 35 1 0 -0.160243 -2.178862 -1.666870 36 1 0 -1.815060 -2.714632 -1.308686 37 1 0 -0.436412 -3.527134 -0.546842 38 1 0 -1.012599 1.183185 -1.366200 39 1 0 -2.758081 0.032976 -2.532508 40 1 0 -5.983072 -1.274442 0.985473 41 1 0 -5.164001 -0.273640 -3.113396 42 1 0 -3.612906 2.120623 2.212767 43 1 0 3.102413 -1.307343 3.218118 44 1 0 -2.866820 4.390540 -1.200573 45 1 0 5.152733 -1.174265 2.194889 46 1 0 3.064080 0.097131 -1.336015 47 1 0 7.280632 -0.446728 1.210482 48 1 0 5.210041 0.820240 -2.342705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447606 0.000000 3 F 8.755261 4.676626 0.000000 4 O 4.599965 4.266382 6.292640 0.000000 5 N 5.073717 3.506373 6.083464 2.957325 0.000000 6 N 2.560116 5.326226 8.705705 3.094923 4.810742 7 N 5.960690 4.643092 6.400541 2.824647 1.353460 8 N 7.159182 4.713558 5.975956 4.773248 2.188183 9 N 9.348064 12.813716 15.748124 9.486531 11.058278 10 C 3.851086 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107465 6.372450 2.392301 3.829913 12 C 3.663058 2.940563 6.368702 2.407079 1.449611 13 C 5.014762 2.369928 4.133583 2.419605 2.855135 14 C 3.920881 4.115640 6.398764 2.823809 5.019490 15 C 1.745062 4.151743 7.838947 3.014580 4.311796 16 C 5.234199 1.352264 3.588337 3.734376 3.369424 17 C 6.251246 3.613616 3.610499 2.745963 3.613207 18 C 2.534356 6.247090 9.962880 4.363018 5.655957 19 C 6.542505 2.333222 2.343790 4.864660 4.395081 20 C 7.399938 4.108187 2.353817 4.133899 4.586473 21 C 5.942796 3.576599 5.813235 4.189466 1.340495 22 C 1.715573 6.006520 10.146877 5.111287 5.867801 23 C 7.497610 3.587480 1.341089 4.989521 4.889867 24 C 3.981632 7.621978 11.115705 5.148884 6.606555 25 C 7.097836 5.188438 6.301246 4.033037 2.089245 26 C 4.705682 8.724109 12.422730 6.530626 7.788846 27 C 4.968923 8.020755 11.039458 4.835782 6.609062 28 C 6.079665 9.992264 13.521483 7.446431 8.794566 29 C 6.287191 9.381879 12.256319 6.007712 7.764765 30 C 6.759469 10.288283 13.446802 7.222752 8.784571 31 C 8.190512 11.681143 14.707385 8.451160 10.022781 32 H 2.775304 2.360467 6.080004 3.304452 4.075758 33 H 3.334626 3.904131 7.419231 2.568589 2.075250 34 H 3.345913 2.317153 6.386583 3.352810 2.059628 35 H 4.387930 4.966734 6.945270 2.534295 5.202380 36 H 4.787611 3.925371 5.467886 3.116185 5.151502 37 H 3.827565 4.629693 7.092740 3.850180 5.928581 38 H 5.212957 4.584243 6.350786 0.972465 2.488917 39 H 6.458364 4.491678 4.493329 2.328564 3.847892 40 H 6.948924 2.570448 2.608363 5.836198 5.085219 41 H 8.352752 5.191101 2.597613 4.752798 5.392158 42 H 5.822809 3.152409 5.825088 4.845597 2.128041 43 H 2.452463 6.815577 11.105593 6.150854 6.683288 44 H 8.043918 6.190503 6.756433 4.633805 3.130097 45 H 4.439358 8.714709 12.667049 7.041152 8.081385 46 H 4.898130 7.387209 10.111246 3.882050 5.891215 47 H 6.780327 10.858668 14.518047 8.493232 9.731070 48 H 7.108233 9.845344 12.366726 6.148161 8.025852 6 7 8 9 10 6 N 0.000000 7 N 5.130194 0.000000 8 N 6.979856 2.254800 0.000000 9 N 7.612527 10.697602 12.767528 0.000000 10 C 3.203322 2.980937 4.424064 10.334113 0.000000 11 C 2.491409 4.471366 5.864628 10.046106 1.558378 12 C 3.550888 2.430184 3.603346 10.352890 1.548996 13 C 4.652129 3.361867 4.203268 11.780111 1.536037 14 C 3.034510 5.407020 6.926095 10.127853 2.553808 15 C 1.297412 4.929551 6.487559 8.869534 2.546973 16 C 5.509437 4.205281 4.389353 12.885669 2.574316 17 C 5.475696 3.644495 4.510110 12.167476 2.548398 18 C 1.379280 6.026971 7.802352 6.864838 4.411132 19 C 6.842315 5.099509 4.859800 14.184070 3.864225 20 C 6.815211 4.634874 4.968079 13.523721 3.842647 21 C 6.048907 2.199934 1.323592 12.300414 3.533912 22 C 2.314153 6.502282 7.984872 7.766180 4.791641 23 C 7.380610 5.253434 5.111346 14.449551 4.328439 24 C 2.458194 6.738517 8.669349 5.389345 5.515865 25 C 6.440589 1.321886 1.355359 11.802383 4.085026 26 C 3.736010 7.974110 9.820885 4.831785 6.818722 27 C 2.841281 6.461531 8.565902 4.832362 5.546679 28 C 4.873809 8.820750 10.747259 3.509321 7.911941 29 C 4.223880 7.475227 9.609320 3.509806 6.840836 30 C 5.069604 8.599255 10.651683 2.595181 7.922389 31 C 6.470751 9.730199 11.798267 1.159990 9.243863 32 H 3.327940 4.961094 5.978711 10.940100 2.140779 33 H 2.963424 2.720344 4.198943 9.367601 2.164664 34 H 3.990529 3.305011 3.917096 10.997055 2.197729 35 H 2.808310 5.334500 7.110448 9.347014 2.829892 36 H 4.068559 5.512304 6.830492 11.091510 2.771282 37 H 3.275046 6.411620 7.883649 10.194437 3.500352 38 H 3.769278 1.992707 4.082583 9.652318 1.934924 39 H 5.246851 3.540249 4.826727 11.463729 2.713361 40 H 7.577844 5.922278 5.387348 15.027096 4.725781 41 H 7.554694 5.218436 5.569654 13.929749 4.711382 42 H 6.374796 3.227741 2.152807 12.896437 3.924947 43 H 3.356706 7.350400 8.732255 7.730809 5.807802 44 H 7.161859 2.101101 2.150378 12.001093 4.923960 45 H 4.090999 8.430781 10.130986 5.633760 7.125989 46 H 2.472335 5.646434 7.817282 5.650043 4.743970 47 H 5.836486 9.801803 11.668864 3.492020 8.899851 48 H 4.856299 7.559690 9.748040 3.492521 7.153803 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075598 0.000000 15 C 1.507521 2.900490 3.870882 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838209 4.492067 17 C 3.566957 3.638554 1.394847 3.628177 4.912570 18 C 3.672773 4.411367 5.890095 4.293257 2.217667 19 C 4.447829 4.387818 2.448940 4.861246 5.831792 20 C 4.744534 4.798096 2.438510 4.689346 6.168513 21 C 4.829740 2.528403 3.456375 6.032850 5.413938 22 C 3.915463 4.550946 6.181932 4.770537 2.436321 23 C 5.075480 5.073378 2.792502 5.193766 6.529323 24 C 4.940981 5.523127 7.020980 5.352685 3.585935 25 C 5.612395 3.475132 4.082721 6.531258 6.171737 26 C 6.160035 6.702666 8.326466 6.588457 4.722506 27 C 5.225786 5.709723 7.008735 5.442086 4.126390 28 C 7.353888 7.816246 9.424182 7.674003 5.972473 29 C 6.587166 6.980061 8.277199 6.709959 5.511085 30 C 7.538243 7.937818 9.403592 7.727631 6.302779 31 C 8.918950 9.261430 10.705318 9.041632 7.719889 32 H 1.093373 2.820525 2.635027 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184079 2.624484 34 H 2.746386 1.088996 2.863281 4.224671 3.072185 35 H 2.167523 4.191356 3.541634 1.090540 2.755535 36 H 2.171110 4.245546 2.704473 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424209 2.713718 3.780615 3.754825 39 H 3.754474 3.880303 2.130390 3.633511 4.938753 40 H 5.160772 5.067976 3.424295 5.641883 6.474508 41 H 5.625568 5.706121 3.422494 5.392033 7.024177 42 H 4.987897 2.864176 3.752746 6.272067 5.568967 43 H 4.950324 5.421571 7.181496 5.813792 3.495962 44 H 6.467540 4.458241 4.880702 7.254564 7.021165 45 H 6.338570 6.920455 8.607296 6.861656 4.845981 46 H 4.582748 5.062493 6.147605 4.727586 3.726329 47 H 8.289235 8.742015 10.415483 8.629884 6.866070 48 H 7.054320 7.379541 8.512974 7.064511 6.144271 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796654 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512026 4.146744 6.838807 4.231515 4.779837 22 C 6.655487 7.280580 1.367523 8.010896 8.550742 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900458 7.769711 1.475712 9.253983 9.142553 25 C 4.684214 4.172525 7.311522 5.295702 4.835366 26 C 9.124041 9.134248 2.510025 10.489319 10.501495 27 C 8.073575 7.529092 2.484007 9.380058 8.907226 28 C 10.313299 10.122983 3.780483 11.671273 11.503098 29 C 9.392344 8.694614 3.763632 10.680608 10.061098 30 C 10.434851 9.928077 4.269693 11.759584 11.305321 31 C 11.782575 11.147449 5.704861 13.092293 12.514231 32 H 2.751664 3.850945 4.310081 3.981708 4.821161 33 H 4.138222 4.472346 3.619467 5.461280 5.724320 34 H 2.923704 4.160189 4.698447 4.202709 5.157791 35 H 4.564609 3.834068 4.109979 5.586500 4.990251 36 H 3.376042 3.006298 5.356501 4.162984 3.855164 37 H 4.557570 4.631625 4.321696 5.525999 5.585396 38 H 3.997470 2.872514 4.912980 5.045493 4.186858 39 H 3.350781 1.082977 6.587296 3.865980 2.145394 40 H 2.151584 3.865424 8.647363 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413243 4.633339 7.090273 4.059829 5.146830 43 H 7.572764 8.317651 2.212348 8.917909 9.574972 44 H 5.568687 4.711563 8.037494 6.063696 5.265600 45 H 9.261989 9.535341 2.740330 10.627872 10.875427 46 H 7.296585 6.558264 2.673216 8.560908 7.928045 47 H 11.252681 11.158002 4.654811 12.618309 12.535832 48 H 9.717657 8.765319 4.630806 10.952077 10.099495 21 22 23 24 25 21 C 0.000000 22 C 6.887661 0.000000 23 C 4.793455 8.844207 0.000000 24 C 7.842676 2.537908 9.783346 0.000000 25 C 2.091263 7.715993 5.337622 8.015520 0.000000 26 C 8.968361 3.031608 11.090590 1.400527 9.218763 27 C 7.911481 3.763480 9.721498 1.400276 7.722504 28 C 9.998755 4.411699 12.189115 2.421695 10.037696 29 C 9.059216 4.946476 10.951835 2.422007 8.677687 30 C 10.040632 5.207961 12.127605 2.794165 9.793301 31 C 11.272597 6.619174 13.399297 4.229356 10.873840 32 H 4.832714 4.221126 4.846489 5.693969 5.970459 33 H 3.238991 3.841488 6.110582 4.617076 3.884518 34 H 2.644549 4.518951 5.146546 5.956950 4.136226 35 H 6.343376 4.880549 5.735457 4.918468 6.513518 36 H 6.019928 5.791782 4.337652 6.413284 6.495696 37 H 6.910562 4.657051 5.955720 5.393460 7.551913 38 H 3.704741 5.656212 5.087458 5.588544 3.184608 39 H 4.596141 7.261512 3.369174 7.389678 4.183254 40 H 4.721932 8.516111 2.161383 9.973622 6.026180 41 H 5.584347 9.420553 2.144243 9.811922 5.309293 42 H 1.080325 6.935351 4.875548 8.213269 3.150623 43 H 7.626669 1.079884 9.814450 2.942685 8.520570 44 H 3.135518 8.553125 5.900928 8.605638 1.080409 45 H 9.184101 2.744611 11.344264 2.162192 9.659274 46 H 7.221680 4.025468 8.807192 2.146568 6.913557 47 H 10.898918 5.074873 13.184651 3.404355 11.000257 48 H 9.326561 5.884768 11.093077 3.404982 8.707080 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803858 6.149268 8.073749 7.527736 8.391017 33 H 5.757255 4.827837 6.831831 6.066403 6.965067 34 H 7.023134 6.362145 8.230364 7.672212 8.516977 35 H 6.212277 4.762131 7.163622 5.942692 7.048668 36 H 7.669782 6.422931 8.738819 7.661598 8.736429 37 H 6.492528 5.654626 7.606961 6.901254 7.786401 38 H 6.948032 5.177569 7.789648 6.253875 7.489184 39 H 8.782715 6.971053 9.663699 8.043912 9.336453 40 H 11.150946 10.207262 12.381631 11.535069 12.558636 41 H 11.193663 9.449168 12.122512 10.524422 11.819335 42 H 9.270621 8.448096 10.383210 9.653451 10.557792 43 H 2.929509 4.299331 4.257942 5.300039 5.282921 44 H 9.812630 8.162084 10.524279 8.998157 10.153013 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279435 3.311499 0.000000 34 H 9.881270 2.593544 1.778255 0.000000 35 H 8.298015 3.058455 4.283616 4.731033 0.000000 36 H 10.024123 2.492618 4.743878 4.530637 1.775885 37 H 9.105302 2.474386 4.898078 4.856640 1.774421 38 H 8.656174 4.034877 2.572568 3.479095 3.481419 39 H 10.486858 4.306811 4.508515 4.617310 3.519989 40 H 13.918057 4.511801 6.141406 4.678098 6.462061 41 H 12.964690 5.797134 6.571477 6.157617 5.546162 42 H 11.838001 4.756411 3.632106 2.540627 6.742258 43 H 6.622842 5.156465 4.671867 5.293203 5.938651 44 H 11.138374 6.907502 4.774781 5.187891 7.120396 45 H 4.583639 6.828256 6.011994 7.076062 6.644555 46 H 4.597385 5.589713 4.282802 5.827157 3.960539 47 H 2.675785 8.947615 7.746429 9.088404 8.163704 48 H 2.675810 8.059889 6.517132 8.175266 6.187998 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979979 4.815646 0.000000 39 H 3.152202 4.691205 2.393734 0.000000 40 H 4.970878 6.179648 6.022947 4.948343 0.000000 41 H 4.520047 6.286695 4.733833 2.493972 4.298048 42 H 6.246005 7.042920 4.522100 5.254201 4.318611 43 H 6.830370 5.623671 6.644699 8.319347 9.355844 44 H 7.183409 8.308057 3.708462 4.557876 6.825090 45 H 7.949711 6.655195 7.500017 9.294444 11.201735 46 H 5.631409 5.100150 4.218974 5.944180 9.440417 47 H 9.706761 8.492929 8.835926 10.724544 13.291410 48 H 7.931996 7.348960 6.309243 8.009169 11.863820 41 42 43 44 45 41 H 0.000000 42 H 6.042053 0.000000 43 H 10.463758 7.606393 0.000000 44 H 5.539901 4.166540 9.360687 0.000000 45 H 11.637183 9.364457 2.295325 10.334866 0.000000 46 H 8.426024 7.827549 4.765935 7.323065 4.294904 47 H 13.175537 11.236772 4.714739 11.497092 2.454857 48 H 10.459985 10.014376 6.315968 8.904336 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833758 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9420807430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8999634420 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 1448. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3593 839. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3340 2932. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 2 cycles NFock= 2 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 0.000000518 -0.000003459 -0.000002283 2 9 0.000000381 -0.000002279 -0.000000357 3 9 -0.000000363 0.000001974 0.000000427 4 8 -0.000000279 0.000001677 0.000000612 5 7 0.000000154 -0.000000890 0.000003312 6 7 -0.000000117 -0.000000457 -0.000001531 7 7 0.000000085 0.000000630 0.000004165 8 7 0.000000209 -0.000000802 0.000005633 9 7 -0.000000395 0.000001866 -0.000000552 10 6 -0.000000050 0.000000154 0.000000180 11 6 0.000000033 -0.000000375 -0.000001702 12 6 0.000000269 -0.000001332 0.000001478 13 6 -0.000000130 0.000000667 0.000000265 14 6 -0.000000263 0.000001159 -0.000003050 15 6 0.000000348 -0.000001171 -0.000001973 16 6 0.000000118 -0.000000531 -0.000000149 17 6 -0.000000390 0.000002404 0.000000621 18 6 0.000000126 -0.000001516 -0.000001885 19 6 0.000000026 -0.000000188 0.000000023 20 6 -0.000000483 0.000002867 0.000000648 21 6 0.000000364 -0.000001723 0.000004112 22 6 0.000000531 -0.000003246 -0.000002052 23 6 -0.000000227 0.000001565 0.000000432 24 6 0.000000154 -0.000000777 -0.000001528 25 6 0.000000029 0.000000657 0.000005550 26 6 0.000000344 -0.000001704 -0.000001961 27 6 -0.000000174 0.000000881 -0.000000903 28 6 0.000000129 -0.000001045 -0.000001732 29 6 -0.000000292 0.000001544 -0.000000583 30 6 -0.000000222 0.000000569 -0.000000982 31 6 -0.000000102 0.000001414 -0.000000817 32 1 0.000000199 -0.000001382 -0.000002168 33 1 0.000000277 -0.000001475 0.000001614 34 1 0.000000465 -0.000002546 0.000001070 35 1 -0.000000439 0.000002158 -0.000002706 36 1 -0.000000366 0.000001730 -0.000003038 37 1 -0.000000213 0.000000697 -0.000004423 38 1 -0.000000259 0.000001790 0.000001904 39 1 -0.000000573 0.000003382 0.000000791 40 1 0.000000202 -0.000001175 -0.000000192 41 1 -0.000000711 0.000004203 0.000000932 42 1 0.000000560 -0.000002847 0.000003704 43 1 0.000000729 -0.000004347 -0.000002291 44 1 -0.000000131 0.000001632 0.000006551 45 1 0.000000462 -0.000003031 -0.000002584 46 1 -0.000000297 0.000001610 -0.000000450 47 1 0.000000266 -0.000001804 -0.000002125 48 1 -0.000000502 0.000002870 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006551 RMS 0.000001801 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 0.000000074 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= 1.00D-11 DEPred=-3.91D-12 R=-2.56D+00 Trust test=-2.56D+00 RLast= 9.45D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00184 0.00317 0.00321 0.00530 0.00646 Eigenvalues --- 0.00894 0.00923 0.01259 0.01469 0.01498 Eigenvalues --- 0.01695 0.01849 0.01960 0.02096 0.02103 Eigenvalues --- 0.02149 0.02162 0.02173 0.02196 0.02205 Eigenvalues --- 0.02213 0.02217 0.02227 0.02246 0.02257 Eigenvalues --- 0.02267 0.02279 0.02290 0.02321 0.02475 Eigenvalues --- 0.02514 0.02681 0.02819 0.03248 0.03900 Eigenvalues --- 0.04942 0.05211 0.05282 0.05569 0.05612 Eigenvalues --- 0.05692 0.05997 0.06457 0.06534 0.07037 Eigenvalues --- 0.07620 0.08290 0.08491 0.09312 0.12370 Eigenvalues --- 0.14488 0.15259 0.15576 0.15935 0.15982 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16010 Eigenvalues --- 0.16029 0.16085 0.16150 0.16435 0.17073 Eigenvalues --- 0.17510 0.19442 0.20077 0.21968 0.22161 Eigenvalues --- 0.22787 0.22881 0.23287 0.23894 0.23979 Eigenvalues --- 0.24208 0.24703 0.24830 0.24994 0.25201 Eigenvalues --- 0.25391 0.25847 0.26076 0.26599 0.27331 Eigenvalues --- 0.28446 0.29040 0.29664 0.30467 0.31872 Eigenvalues --- 0.32409 0.32796 0.33557 0.34511 0.34520 Eigenvalues --- 0.34577 0.34663 0.34769 0.34895 0.35074 Eigenvalues --- 0.35425 0.35488 0.35547 0.35579 0.35650 Eigenvalues --- 0.35726 0.35815 0.36026 0.36074 0.36218 Eigenvalues --- 0.36448 0.40516 0.41407 0.42074 0.42606 Eigenvalues --- 0.42963 0.43559 0.44133 0.45786 0.46377 Eigenvalues --- 0.46610 0.46850 0.47531 0.47764 0.47903 Eigenvalues --- 0.47985 0.49101 0.49939 0.49980 0.52121 Eigenvalues --- 0.52466 0.53582 0.55089 0.56404 0.61252 Eigenvalues --- 0.64974 0.65389 1.29054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.58759472D-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: 0.41502 0.58498 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000935 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 -0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 -0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 -0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 0.00000 -0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 R30 2.62807 -0.00000 -0.00000 0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 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0.00000 0.00000 1.92756 A55 2.14144 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21416 -0.00000 0.00000 0.00000 0.00000 2.21416 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11087 0.00000 -0.00000 0.00000 0.00000 2.11087 A59 2.25126 0.00000 0.00000 -0.00000 0.00000 2.25126 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08399 -0.00000 -0.00000 0.00000 -0.00000 2.08399 A62 2.13095 -0.00000 0.00000 -0.00000 -0.00000 2.13095 A63 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A64 2.08475 -0.00000 0.00000 -0.00000 -0.00000 2.08475 A65 2.07750 0.00000 -0.00000 0.00000 0.00000 2.07750 A66 2.00264 -0.00000 -0.00000 0.00000 0.00000 2.00264 A67 2.12366 0.00000 0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 0.00000 -0.00000 0.00000 0.00000 2.15687 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A71 2.07408 0.00000 -0.00000 0.00000 0.00000 2.07408 A72 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A73 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0.00000 0.00000 0.00100 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 0.00000 -0.00000 0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 0.00000 0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 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 0.000009 0.000004 NO Predicted change in Energy=-9.711586D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763102 -1.701497 2.596175 2 9 0 -3.549696 -0.999426 1.766638 3 9 0 -6.991888 -0.956789 -1.398851 4 8 0 -0.814834 0.236361 -1.265750 5 7 0 -2.119027 2.019102 0.700638 6 7 0 1.555727 -1.052753 0.249886 7 7 0 -1.848824 2.725735 -0.421643 8 7 0 -3.658606 3.572131 0.623550 9 7 0 8.633004 0.990583 -1.670398 10 6 0 -1.514118 -0.222418 -0.134658 11 6 0 -0.878740 -1.580935 0.288745 12 6 0 -1.367030 0.817481 1.003921 13 6 0 -2.998756 -0.433018 -0.467686 14 6 0 -0.818928 -2.561888 -0.886672 15 6 0 0.489455 -1.408513 0.897787 16 6 0 -3.943050 -0.805878 0.487408 17 6 0 -3.470909 -0.247668 -1.767038 18 6 0 2.658963 -0.984341 1.074872 19 6 0 -5.286156 -0.988161 0.208273 20 6 0 -4.810078 -0.419953 -2.100253 21 6 0 -3.203605 2.529742 1.300526 22 6 0 2.417508 -1.300503 2.383253 23 6 0 -5.695424 -0.787295 -1.100567 24 6 0 3.954000 -0.573997 0.498483 25 6 0 -2.799158 3.644565 -0.421964 26 6 0 5.152200 -0.726579 1.207363 27 6 0 3.990387 -0.016978 -0.785721 28 6 0 6.357607 -0.323810 0.655601 29 6 0 5.190402 0.387292 -1.349043 30 6 0 6.379633 0.236254 -0.627196 31 6 0 7.625816 0.653148 -1.204258 32 1 0 -1.530271 -1.997723 1.061572 33 1 0 -0.312856 1.081532 1.107297 34 1 0 -1.734970 0.429356 1.952547 35 1 0 -0.160243 -2.178858 -1.666864 36 1 0 -1.815060 -2.714630 -1.308677 37 1 0 -0.436409 -3.527129 -0.546834 38 1 0 -1.012596 1.183192 -1.366188 39 1 0 -2.758074 0.032985 -2.532505 40 1 0 -5.983073 -1.274455 0.985460 41 1 0 -5.163991 -0.273636 -3.113403 42 1 0 -3.612929 2.120613 2.212759 43 1 0 3.102418 -1.307333 3.218119 44 1 0 -2.866819 4.390545 -1.200566 45 1 0 5.152737 -1.174267 2.194886 46 1 0 3.064080 0.097134 -1.336014 47 1 0 7.280636 -0.446738 1.210473 48 1 0 5.210041 0.820235 -2.342710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447613 0.000000 3 F 8.755266 4.676626 0.000000 4 O 4.599961 4.266382 6.292640 0.000000 5 N 5.073715 3.506377 6.083466 2.957325 0.000000 6 N 2.560116 5.326230 8.705703 3.094919 4.810747 7 N 5.960685 4.643098 6.400549 2.824649 1.353460 8 N 7.159183 4.713559 5.975951 4.773244 2.188183 9 N 9.348064 12.813725 15.748119 9.486529 11.058293 10 C 3.851085 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107463 6.372450 2.392301 3.829913 12 C 3.663057 2.940564 6.368703 2.407079 1.449611 13 C 5.014764 2.369928 4.133583 2.419605 2.855135 14 C 3.920882 4.115633 6.398758 2.823812 5.019490 15 C 1.745062 4.151746 7.838947 3.014577 4.311797 16 C 5.234204 1.352264 3.588337 3.734376 3.369427 17 C 6.251248 3.613616 3.610499 2.745963 3.613207 18 C 2.534356 6.247096 9.962881 4.363014 5.655963 19 C 6.542511 2.333222 2.343790 4.864661 4.395084 20 C 7.399941 4.108187 2.353817 4.133899 4.586473 21 C 5.942799 3.576600 5.813228 4.189463 1.340495 22 C 1.715573 6.006528 10.146880 5.111282 5.867804 23 C 7.497615 3.587480 1.341089 4.989521 4.889869 24 C 3.981632 7.621985 11.115703 5.148881 6.606564 25 C 7.097834 5.188443 6.301250 4.033035 2.089245 26 C 4.705682 8.724118 12.422730 6.530623 7.788856 27 C 4.968923 8.020760 11.039454 4.835779 6.609072 28 C 6.079665 9.992273 13.521481 7.446428 8.794578 29 C 6.287191 9.381885 12.256314 6.007710 7.764777 30 C 6.759469 10.288291 13.446798 7.222749 8.784584 31 C 8.190512 11.681151 14.707380 8.451158 10.022795 32 H 2.775304 2.360465 6.080007 3.304452 4.075756 33 H 3.334620 3.904132 7.419231 2.568589 2.075250 34 H 3.345916 2.317155 6.386584 3.352810 2.059629 35 H 4.387931 4.966728 6.945261 2.534298 5.202381 36 H 4.787611 3.925361 5.467878 3.116190 5.151501 37 H 3.827566 4.629686 7.092735 3.850182 5.928581 38 H 5.212951 4.584245 6.350789 0.972465 2.488917 39 H 6.458364 4.491678 4.493329 2.328564 3.847890 40 H 6.948931 2.570448 2.608363 5.836198 5.085223 41 H 8.352754 5.191101 2.597613 4.752798 5.392158 42 H 5.822815 3.152406 5.825075 4.845593 2.128041 43 H 2.452464 6.815586 11.105598 6.150849 6.683290 44 H 8.043913 6.190509 6.756441 4.633804 3.130097 45 H 4.439358 8.714717 12.667050 7.041148 8.081394 46 H 4.898130 7.387214 10.111241 3.882047 5.891223 47 H 6.780327 10.858677 14.518046 8.493229 9.731082 48 H 7.108233 9.845349 12.366720 6.148160 8.025864 6 7 8 9 10 6 N 0.000000 7 N 5.130194 0.000000 8 N 6.979860 2.254800 0.000000 9 N 7.612527 10.697611 12.767548 0.000000 10 C 3.203323 2.980939 4.424061 10.334116 0.000000 11 C 2.491409 4.471367 5.864626 10.046105 1.558378 12 C 3.550895 2.430184 3.603346 10.352904 1.548996 13 C 4.652128 3.361872 4.203263 11.780111 1.536037 14 C 3.034509 5.407023 6.926091 10.127848 2.553808 15 C 1.297412 4.929549 6.487560 8.869533 2.546973 16 C 5.509439 4.205288 4.389351 12.885672 2.574316 17 C 5.475693 3.644500 4.510101 12.167470 2.548399 18 C 1.379280 6.026970 7.802359 6.864838 4.411133 19 C 6.842315 5.099517 4.859798 14.184071 3.864225 20 C 6.815208 4.634880 4.968071 13.523714 3.842647 21 C 6.048914 2.199934 1.323592 12.300436 3.533908 22 C 2.314153 6.502279 7.984878 7.766180 4.791641 23 C 7.380609 5.253442 5.111340 14.449547 4.328439 24 C 2.458194 6.738519 8.669359 5.389345 5.515867 25 C 6.440590 1.321886 1.355359 11.802396 4.085026 26 C 3.736010 7.974113 9.820899 4.831785 6.818724 27 C 2.841281 6.461534 8.565912 4.832362 5.546681 28 C 4.873809 8.820754 10.747275 3.509321 7.911943 29 C 4.223880 7.475233 9.609333 3.509806 6.840838 30 C 5.069603 8.599261 10.651699 2.595181 7.922391 31 C 6.470750 9.730206 11.798285 1.159990 9.243866 32 H 3.327940 4.961094 5.978708 10.940100 2.140779 33 H 2.963432 2.720342 4.198945 9.367619 2.164664 34 H 3.990538 3.305011 3.917096 10.997073 2.197729 35 H 2.808309 5.334503 7.110444 9.347009 2.829892 36 H 4.068557 5.512309 6.830485 11.091505 2.771282 37 H 3.275043 6.411623 7.883645 10.194429 3.500352 38 H 3.769274 1.992708 4.082580 9.652318 1.934924 39 H 5.246847 3.540252 4.826717 11.463721 2.713361 40 H 7.577845 5.922286 5.387348 15.027099 4.725781 41 H 7.554690 5.218442 5.569644 13.929738 4.711382 42 H 6.374804 3.227741 2.152807 12.896463 3.924942 43 H 3.356706 7.350395 8.732262 7.730809 5.807802 44 H 7.161858 2.101101 2.150378 12.001101 4.923960 45 H 4.090999 8.430783 10.131000 5.633760 7.125991 46 H 2.472336 5.646437 7.817289 5.650043 4.743971 47 H 5.836485 9.801808 11.668882 3.492020 8.899854 48 H 4.856299 7.559697 9.748053 3.492521 7.153805 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075595 0.000000 15 C 1.507521 2.900492 3.870882 2.495283 0.000000 16 C 3.167045 3.088359 1.393887 3.838203 4.492069 17 C 3.566958 3.638553 1.394847 3.628176 4.912570 18 C 3.672773 4.411374 5.890096 4.293255 2.217666 19 C 4.447828 4.387819 2.448940 4.861239 5.831794 20 C 4.744535 4.798096 2.438510 4.689343 6.168513 21 C 4.829737 2.528403 3.456369 6.032845 5.413940 22 C 3.915463 4.550949 6.181933 4.770537 2.436321 23 C 5.075480 5.073379 2.792502 5.193760 6.529324 24 C 4.940981 5.523137 7.020981 5.352682 3.585935 25 C 5.612394 3.475132 4.082722 6.531258 6.171736 26 C 6.160034 6.702676 8.326467 6.588453 4.722506 27 C 5.225786 5.709734 7.008735 5.442084 4.126390 28 C 7.353888 7.816258 9.424183 7.673999 5.972473 29 C 6.587166 6.980073 8.277198 6.709956 5.511085 30 C 7.538243 7.937831 9.403593 7.727627 6.302779 31 C 8.918950 9.261444 10.705318 9.041628 7.719889 32 H 1.093373 2.820522 2.635030 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184081 2.624485 34 H 2.746386 1.088996 2.863280 4.224671 3.072190 35 H 2.167524 4.191358 3.541630 1.090540 2.755535 36 H 2.171110 4.245545 2.704470 1.092564 3.447494 37 H 2.163683 4.706011 4.018135 1.092475 2.726296 38 H 3.224457 2.424209 2.713720 3.780618 3.754821 39 H 3.754475 3.880303 2.130390 3.633513 4.938751 40 H 5.160771 5.067977 3.424295 5.641875 6.474510 41 H 5.625568 5.706121 3.422494 5.392031 7.024176 42 H 4.987893 2.864176 3.752736 6.272060 5.568971 43 H 4.950324 5.421575 7.181498 5.813792 3.495962 44 H 6.467540 4.458241 4.880704 7.254565 7.021163 45 H 6.338570 6.920464 8.607298 6.861653 4.845981 46 H 4.582749 5.062502 6.147604 4.727585 3.726329 47 H 8.289234 8.742027 10.415484 8.629880 6.866070 48 H 7.054320 7.379553 8.512973 7.064508 6.144271 16 17 18 19 20 16 C 0.000000 17 C 2.370030 0.000000 18 C 6.630501 6.796652 0.000000 19 C 1.383863 2.783039 7.992242 0.000000 20 C 2.756205 1.390714 8.135510 2.424625 0.000000 21 C 3.512022 4.146735 6.838816 4.231510 4.779828 22 C 6.655492 7.280579 1.367523 8.010901 8.550742 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900461 7.769707 1.475712 9.253985 9.142550 25 C 4.684217 4.172524 7.311524 5.295707 4.835366 26 C 9.124045 9.134245 2.510025 10.489323 10.501492 27 C 8.073577 7.529087 2.484007 9.380058 8.907220 28 C 10.313303 10.122980 3.780484 11.671276 11.503094 29 C 9.392346 8.694608 3.763632 10.680608 10.061092 30 C 10.434854 9.928072 4.269693 11.759585 11.305315 31 C 11.782578 11.147444 5.704861 13.092294 12.514224 32 H 2.751665 3.850948 4.310081 3.981709 4.821165 33 H 4.138222 4.472346 3.619474 5.461281 5.724320 34 H 2.923705 4.160188 4.698458 4.202709 5.157791 35 H 4.564602 3.834063 4.109977 5.586491 4.990244 36 H 3.376033 3.006299 5.356499 4.162973 3.855161 37 H 4.557565 4.631626 4.321693 5.525993 5.585395 38 H 3.997472 2.872516 4.912975 5.045496 4.186860 39 H 3.350781 1.082977 6.587292 3.865980 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409944 41 H 3.839248 2.163307 8.901986 3.399854 1.083114 42 H 3.413234 4.633327 7.090286 4.059819 5.146816 43 H 7.572771 8.317651 2.212348 8.917915 9.574973 44 H 5.568693 4.711564 8.037493 6.063703 5.265604 45 H 9.261994 9.535340 2.740330 10.627876 10.875426 46 H 7.296586 6.558258 2.673215 8.560907 7.928039 47 H 11.252685 11.157998 4.654811 12.618313 12.535828 48 H 9.717658 8.765313 4.630806 10.952076 10.099487 21 22 23 24 25 21 C 0.000000 22 C 6.887669 0.000000 23 C 4.793448 8.844210 0.000000 24 C 7.842689 2.537908 9.783345 0.000000 25 C 2.091263 7.715993 5.337625 8.015524 0.000000 26 C 8.968377 3.031608 11.090590 1.400527 9.218769 27 C 7.911494 3.763480 9.721495 1.400276 7.722509 28 C 9.998773 4.411699 12.189114 2.421695 10.037704 29 C 9.059231 4.946476 10.951831 2.422007 8.677694 30 C 10.040650 5.207961 12.127602 2.794165 9.793310 31 C 11.272618 6.619174 13.399294 4.229355 10.873851 32 H 4.832710 4.221127 4.846492 5.693969 5.970458 33 H 3.238993 3.841490 6.110582 4.617087 3.884517 34 H 2.644549 4.518959 5.146546 5.956963 4.136227 35 H 6.343372 4.880549 5.735449 4.918465 6.513517 36 H 6.019920 5.791781 4.337645 6.413282 6.495697 37 H 6.910558 4.657050 5.955716 5.393456 7.551912 38 H 3.704738 5.656206 5.087461 5.588541 3.184607 39 H 4.596131 7.261509 3.369174 7.389672 4.183251 40 H 4.721930 8.516118 2.161383 9.973625 6.026186 41 H 5.584337 9.420553 2.144243 9.811916 5.309292 42 H 1.080325 6.935364 4.875535 8.213287 3.150623 43 H 7.626679 1.079884 9.814454 2.942685 8.520569 44 H 3.135518 8.553122 5.900934 8.605639 1.080409 45 H 9.184117 2.744612 11.344265 2.162192 9.659279 46 H 7.221690 4.025468 8.807188 2.146568 6.913560 47 H 10.898938 5.074874 13.184651 3.404355 11.000266 48 H 9.326576 5.884768 11.093072 3.404982 8.707088 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803858 6.149269 8.073748 7.527736 8.391017 33 H 5.757267 4.827851 6.831844 6.066418 6.965083 34 H 7.023148 6.362158 8.230379 7.672226 8.516992 35 H 6.212274 4.762129 7.163618 5.942688 7.048664 36 H 7.669779 6.422929 8.738815 7.661595 8.736425 37 H 6.492522 5.654622 7.606954 6.901249 7.786394 38 H 6.948029 5.177566 7.789646 6.253874 7.489182 39 H 8.782709 6.971046 9.663693 8.043904 9.336445 40 H 11.150951 10.207264 12.381636 11.535071 12.558639 41 H 11.193658 9.449160 12.122505 10.524412 11.819326 42 H 9.270642 8.448112 10.383233 9.653470 10.557815 43 H 2.929510 4.299331 4.257943 5.300039 5.282921 44 H 9.812632 8.162085 10.524283 8.998161 10.153018 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279452 3.311495 0.000000 34 H 9.881287 2.593540 1.778255 0.000000 35 H 8.298011 3.058455 4.283621 4.731034 0.000000 36 H 10.024119 2.492617 4.743880 4.530634 1.775885 37 H 9.105295 2.474386 4.898079 4.856639 1.774421 38 H 8.656173 4.034876 2.572567 3.479095 3.481422 39 H 10.486850 4.306816 4.508514 4.617309 3.519987 40 H 13.918059 4.511802 6.141407 4.678098 6.462052 41 H 12.964680 5.797138 6.571476 6.157616 5.546155 42 H 11.838026 4.756405 3.632109 2.540628 6.742253 43 H 6.622843 5.156465 4.671867 5.293211 5.938651 44 H 11.138382 6.907502 4.774780 5.187892 7.120396 45 H 4.583639 6.828255 6.012004 7.076076 6.644552 46 H 4.597385 5.589714 4.282816 5.827168 3.960538 47 H 2.675785 8.947614 7.746443 9.088420 8.163700 48 H 2.675810 8.059889 6.517148 8.175280 6.187995 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979984 4.815648 0.000000 39 H 3.152208 4.691208 2.393735 0.000000 40 H 4.970866 6.179640 6.022950 4.948342 0.000000 41 H 4.520047 6.286695 4.733835 2.493972 4.298048 42 H 6.245993 7.042913 4.522096 5.254189 4.318603 43 H 6.830370 5.623670 6.644692 8.319345 9.355853 44 H 7.183411 8.308058 3.708461 4.557874 6.825098 45 H 7.949708 6.655189 7.500013 9.294440 11.201741 46 H 5.631409 5.100148 4.218971 5.944172 9.440417 47 H 9.706757 8.492922 8.835924 10.724538 13.291415 48 H 7.931994 7.348955 6.309243 8.009160 11.863821 41 42 43 44 45 41 H 0.000000 42 H 6.042039 0.000000 43 H 10.463757 7.606408 0.000000 44 H 5.539904 4.166540 9.360683 0.000000 45 H 11.637179 9.364478 2.295326 10.334868 0.000000 46 H 8.426015 7.827561 4.765935 7.323066 4.294904 47 H 13.175531 11.236798 4.714741 11.497098 2.454857 48 H 10.459974 10.014394 6.315968 8.904341 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833757 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9418966118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8997793031 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2262. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 814 242. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000537 -0.000003479 -0.000002315 2 9 0.000000382 -0.000002238 -0.000000388 3 9 -0.000000347 0.000002018 0.000000466 4 8 -0.000000287 0.000001653 0.000000595 5 7 0.000000208 -0.000000919 0.000003166 6 7 0.000000217 -0.000000364 -0.000001602 7 7 -0.000000142 0.000000457 0.000003993 8 7 0.000000362 -0.000000672 0.000005642 9 7 -0.000000304 0.000001977 -0.000000550 10 6 -0.000000001 0.000000175 0.000000199 11 6 0.000000009 -0.000000367 -0.000001814 12 6 0.000000264 -0.000001309 0.000001492 13 6 -0.000000109 0.000000673 0.000000201 14 6 -0.000000270 0.000001135 -0.000003073 15 6 0.000000026 -0.000001283 -0.000001745 16 6 0.000000141 -0.000000584 0.000000064 17 6 -0.000000416 0.000002380 0.000000539 18 6 0.000000358 -0.000001478 -0.000001665 19 6 -0.000000034 -0.000000135 -0.000000010 20 6 -0.000000467 0.000002847 0.000000666 21 6 0.000000432 -0.000001577 0.000004244 22 6 0.000000546 -0.000003234 -0.000002296 23 6 -0.000000247 0.000001575 0.000000380 24 6 0.000000036 -0.000000835 -0.000001564 25 6 -0.000000002 0.000000559 0.000005615 26 6 0.000000185 -0.000001748 -0.000002067 27 6 -0.000000166 0.000000849 -0.000000757 28 6 0.000000128 -0.000001029 -0.000001801 29 6 -0.000000253 0.000001559 -0.000000506 30 6 -0.000000029 0.000000671 -0.000001080 31 6 -0.000000400 0.000001260 -0.000000713 32 1 0.000000182 -0.000001394 -0.000002138 33 1 0.000000313 -0.000001471 0.000001616 34 1 0.000000449 -0.000002556 0.000001088 35 1 -0.000000423 0.000002172 -0.000002711 36 1 -0.000000373 0.000001733 -0.000003037 37 1 -0.000000206 0.000000696 -0.000004422 38 1 -0.000000281 0.000001793 0.000001912 39 1 -0.000000570 0.000003348 0.000000782 40 1 0.000000205 -0.000001147 -0.000000181 41 1 -0.000000704 0.000004194 0.000000948 42 1 0.000000557 -0.000002828 0.000003779 43 1 0.000000690 -0.000004343 -0.000002338 44 1 -0.000000161 0.000001605 0.000006540 45 1 0.000000477 -0.000003054 -0.000002572 46 1 -0.000000281 0.000001620 -0.000000466 47 1 0.000000271 -0.000001802 -0.000002113 48 1 -0.000000505 0.000002901 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006540 RMS 0.000001801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000075 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= 1.73D-11 DEPred=-9.71D-12 R=-1.78D+00 Trust test=-1.78D+00 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00172 0.00302 0.00377 0.00486 0.00656 Eigenvalues --- 0.00869 0.00935 0.01154 0.01458 0.01505 Eigenvalues --- 0.01713 0.01873 0.01961 0.02097 0.02102 Eigenvalues --- 0.02146 0.02160 0.02168 0.02197 0.02206 Eigenvalues --- 0.02214 0.02218 0.02236 0.02246 0.02254 Eigenvalues --- 0.02269 0.02277 0.02289 0.02324 0.02470 Eigenvalues --- 0.02512 0.02689 0.02913 0.03278 0.03928 Eigenvalues --- 0.04955 0.05153 0.05277 0.05550 0.05612 Eigenvalues --- 0.05691 0.06022 0.06431 0.06535 0.06932 Eigenvalues --- 0.07639 0.08359 0.08494 0.09314 0.12304 Eigenvalues --- 0.14690 0.15213 0.15595 0.15938 0.15983 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16031 0.16087 0.16149 0.16407 0.17086 Eigenvalues --- 0.17643 0.19447 0.19943 0.21985 0.22232 Eigenvalues --- 0.22826 0.23053 0.23390 0.23924 0.24107 Eigenvalues --- 0.24206 0.24804 0.24852 0.25007 0.25170 Eigenvalues --- 0.25429 0.25867 0.26021 0.26633 0.27275 Eigenvalues --- 0.28418 0.29006 0.29659 0.30484 0.31924 Eigenvalues --- 0.32572 0.32681 0.33319 0.34516 0.34523 Eigenvalues --- 0.34548 0.34599 0.34678 0.34879 0.35102 Eigenvalues --- 0.35424 0.35489 0.35544 0.35584 0.35662 Eigenvalues --- 0.35745 0.35814 0.36035 0.36070 0.36248 Eigenvalues --- 0.36284 0.40387 0.41376 0.42074 0.42621 Eigenvalues --- 0.42987 0.43545 0.44364 0.45914 0.46434 Eigenvalues --- 0.46568 0.46826 0.47499 0.47782 0.47908 Eigenvalues --- 0.47990 0.49136 0.50012 0.50321 0.52025 Eigenvalues --- 0.52456 0.53603 0.55062 0.56399 0.61048 Eigenvalues --- 0.64345 0.64953 1.28807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.27696708D-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: 0.90292 0.09708 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003230 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 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 -0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 0.00000 2.73937 R9 2.53317 0.00000 -0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 -0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 -0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 -0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 -0.00000 0.00000 0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 -0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 -0.00000 -0.00000 -0.00000 1.87495 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 -0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 -0.00000 -0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87558 -0.00000 -0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 -0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 0.00000 -0.00000 -0.00000 -0.00000 1.91077 A14 1.92111 0.00000 -0.00000 0.00000 0.00000 1.92111 A15 1.94509 -0.00000 -0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 -0.00000 0.00000 0.00000 1.89807 A20 1.87429 -0.00000 -0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 0.00000 -0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 -0.00000 -0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 -0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 -0.00000 0.00000 0.00000 1.94867 A26 1.90709 0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 -0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 -0.00000 -0.00000 0.00000 0.00000 1.92576 A31 1.92862 0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90018 0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 -0.00000 0.00000 0.00000 0.00000 1.89217 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.449059D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763092 -1.701524 2.596157 2 9 0 -3.549688 -0.999398 1.766644 3 9 0 -6.991900 -0.956766 -1.398823 4 8 0 -0.814839 0.236350 -1.265771 5 7 0 -2.119010 2.019095 0.700633 6 7 0 1.555725 -1.052765 0.249875 7 7 0 -1.848838 2.725719 -0.421661 8 7 0 -3.658574 3.572141 0.623590 9 7 0 8.633000 0.990618 -1.670366 10 6 0 -1.514116 -0.222426 -0.134674 11 6 0 -0.878743 -1.580946 0.288723 12 6 0 -1.367011 0.817473 1.003904 13 6 0 -2.998758 -0.433017 -0.467690 14 6 0 -0.818929 -2.561894 -0.886699 15 6 0 0.489451 -1.408531 0.897770 16 6 0 -3.943049 -0.805860 0.487415 17 6 0 -3.470918 -0.247679 -1.767041 18 6 0 2.658957 -0.984354 1.074866 19 6 0 -5.286158 -0.988135 0.208290 20 6 0 -4.810090 -0.419956 -2.100246 21 6 0 -3.203561 2.529752 1.300556 22 6 0 2.417497 -1.300523 2.383245 23 6 0 -5.695433 -0.787279 -1.100550 24 6 0 3.953995 -0.574001 0.498485 25 6 0 -2.799162 3.644559 -0.421955 26 6 0 5.152188 -0.726539 1.207386 27 6 0 3.990391 -0.017017 -0.785734 28 6 0 6.357595 -0.323762 0.655632 29 6 0 5.190406 0.387262 -1.349049 30 6 0 6.379629 0.236268 -0.627180 31 6 0 7.625812 0.653173 -1.204234 32 1 0 -1.530276 -1.997736 1.061546 33 1 0 -0.312835 1.081520 1.107266 34 1 0 -1.734939 0.429348 1.952536 35 1 0 -0.160237 -2.178863 -1.666885 36 1 0 -1.815059 -2.714627 -1.308711 37 1 0 -0.436418 -3.527139 -0.546864 38 1 0 -1.012612 1.183179 -1.366216 39 1 0 -2.758085 0.032959 -2.532516 40 1 0 -5.983074 -1.274414 0.985484 41 1 0 -5.164008 -0.273648 -3.113396 42 1 0 -3.612858 2.120632 2.212806 43 1 0 3.102403 -1.307356 3.218114 44 1 0 -2.866842 4.390534 -1.200560 45 1 0 5.152719 -1.174198 2.194922 46 1 0 3.064089 0.097062 -1.336044 47 1 0 7.280618 -0.446654 1.210522 48 1 0 5.210051 0.820178 -2.342728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447600 0.000000 3 F 8.755252 4.676625 0.000000 4 O 4.599969 4.266382 6.292640 0.000000 5 N 5.073710 3.506355 6.083463 2.957328 0.000000 6 N 2.560116 5.326226 8.705706 3.094927 4.810736 7 N 5.960695 4.643066 6.400518 2.824648 1.353460 8 N 7.159169 4.713534 5.975970 4.773261 2.188183 9 N 9.348064 12.813707 15.748129 9.486531 11.058260 10 C 3.851084 2.891755 5.669519 1.406714 2.467398 11 C 2.834504 3.107475 6.372449 2.392301 3.829913 12 C 3.663052 2.940556 6.368705 2.407078 1.449611 13 C 5.014757 2.369928 4.133582 2.419605 2.855135 14 C 3.920882 4.115661 6.398771 2.823806 5.019491 15 C 1.745062 4.151744 7.838945 3.014584 4.311793 16 C 5.234193 1.352264 3.588336 3.734376 3.369414 17 C 6.251241 3.613616 3.610499 2.745963 3.613217 18 C 2.534357 6.247084 9.962879 4.363022 5.655946 19 C 6.542497 2.333222 2.343790 4.864660 4.395073 20 C 7.399931 4.108187 2.353817 4.133899 4.586481 21 C 5.942778 3.576582 5.813258 4.189478 1.340496 22 C 1.715573 6.006511 10.146870 5.111290 5.867789 23 C 7.497602 3.587481 1.341089 4.989521 4.889867 24 C 3.981632 7.621971 11.115705 5.148887 6.606542 25 C 7.097835 5.188410 6.301231 4.033045 2.089244 26 C 4.705681 8.724097 12.422729 6.530625 7.788814 27 C 4.968924 8.020754 11.039462 4.835789 6.609071 28 C 6.079665 9.992251 13.521483 7.446430 8.794534 29 C 6.287192 9.381877 12.256324 6.007718 7.764769 30 C 6.759469 10.288275 13.446805 7.222753 8.784556 31 C 8.190512 11.681135 14.707388 8.451160 10.022764 32 H 2.775304 2.360480 6.079997 3.304451 4.075758 33 H 3.334629 3.904128 7.419232 2.568584 2.075251 34 H 3.345896 2.317150 6.386592 3.352809 2.059628 35 H 4.387929 4.966753 6.945286 2.534295 5.202383 36 H 4.787613 3.925399 5.467896 3.116175 5.151502 37 H 3.827568 4.629713 7.092743 3.850179 5.928581 38 H 5.212968 4.584235 6.350773 0.972465 2.488923 39 H 6.458360 4.491678 4.493329 2.328566 3.847909 40 H 6.948917 2.570449 2.608361 5.836198 5.085207 41 H 8.352745 5.191101 2.597614 4.752798 5.392170 42 H 5.822780 3.152402 5.825133 4.845609 2.128041 43 H 2.452463 6.815564 11.105583 6.150857 6.683274 44 H 8.043920 6.190472 6.756406 4.633812 3.130097 45 H 4.439356 8.714693 12.667046 7.041150 8.081341 46 H 4.898133 7.387215 10.111252 3.882064 5.891246 47 H 6.780326 10.858652 14.518046 8.493229 9.731028 48 H 7.108235 9.845345 12.366733 6.148169 8.025869 6 7 8 9 10 6 N 0.000000 7 N 5.130200 0.000000 8 N 6.979852 2.254801 0.000000 9 N 7.612527 10.697606 12.767510 0.000000 10 C 3.203321 2.980932 4.424071 10.334108 0.000000 11 C 2.491409 4.471364 5.864632 10.046105 1.558379 12 C 3.550878 2.430185 3.603346 10.352870 1.548996 13 C 4.652129 3.361852 4.203278 11.780109 1.536037 14 C 3.034511 5.407015 6.926106 10.127855 2.553808 15 C 1.297412 4.929555 6.487556 8.869534 2.546973 16 C 5.509438 4.205257 4.389347 12.885665 2.574317 17 C 5.475697 3.644487 4.510140 12.167480 2.548398 18 C 1.379279 6.026977 7.802340 6.864838 4.411130 19 C 6.842315 5.099482 4.859796 14.184068 3.864225 20 C 6.815213 4.634861 4.968110 13.523727 3.842647 21 C 6.048897 2.199934 1.323592 12.300386 3.533920 22 C 2.314152 6.502287 7.984854 7.766181 4.791638 23 C 7.380612 5.253412 5.111360 14.449554 4.328440 24 C 2.458194 6.738523 8.669334 5.389345 5.515862 25 C 6.440593 1.321886 1.355359 11.802383 4.085027 26 C 3.736013 7.974098 9.820845 4.831785 6.818714 27 C 2.841277 6.461558 8.565916 4.832362 5.546681 28 C 4.873811 8.820739 10.747220 3.509321 7.911933 29 C 4.223877 7.475251 9.609329 3.509806 6.840836 30 C 5.069603 8.599260 10.651667 2.595181 7.922384 31 C 6.470750 9.730203 11.798249 1.159990 9.243858 32 H 3.327940 4.961090 5.978712 10.940100 2.140778 33 H 2.963411 2.720352 4.198942 9.367575 2.164663 34 H 3.990511 3.305012 3.917094 10.997027 2.197730 35 H 2.808308 5.334499 7.110463 9.347012 2.829895 36 H 4.068558 5.512291 6.830504 11.091509 2.771281 37 H 3.275050 6.411617 7.883656 10.194446 3.500352 38 H 3.769290 1.992709 4.082595 9.652327 1.934922 39 H 5.246852 3.540253 4.826768 11.463736 2.713361 40 H 7.577845 5.922248 5.387333 15.027093 4.725782 41 H 7.554696 5.218428 5.569694 13.929757 4.711382 42 H 6.374778 3.227741 2.152807 12.896394 3.924958 43 H 3.356706 7.350404 8.732232 7.730811 5.807798 44 H 7.161868 2.101100 2.150378 12.001105 4.923959 45 H 4.091005 8.430757 10.130929 5.633759 7.125979 46 H 2.472327 5.646484 7.817323 5.650043 4.743978 47 H 5.836489 9.801782 11.668810 3.492020 8.899841 48 H 4.856295 7.559729 9.748069 3.492521 7.153806 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528224 0.000000 14 C 1.532140 3.910868 3.075603 0.000000 15 C 1.507521 2.900484 3.870881 2.495283 0.000000 16 C 3.167051 3.088356 1.393888 3.838225 4.492067 17 C 3.566952 3.638559 1.394847 3.628172 4.912568 18 C 3.672773 4.411353 5.890093 4.293258 2.217667 19 C 4.447832 4.387817 2.448939 4.861261 5.831791 20 C 4.744530 4.798101 2.438510 4.689345 6.168511 21 C 4.829744 2.528402 3.456391 6.032861 5.413931 22 C 3.915463 4.550932 6.181927 4.770539 2.436321 23 C 5.075480 5.073381 2.792502 5.193773 6.529321 24 C 4.940981 5.523110 7.020979 5.352687 3.585935 25 C 5.612395 3.475133 4.082715 6.531260 6.171740 26 C 6.160039 6.702636 8.326461 6.588472 4.722508 27 C 5.225782 5.709722 7.008738 5.442072 4.126388 28 C 7.353891 7.816217 9.424178 7.674016 5.972475 29 C 6.587162 6.980056 8.277201 6.709947 5.511084 30 C 7.538243 7.937800 9.403591 7.727632 6.302779 31 C 8.918949 9.261411 10.705316 9.041633 7.719889 32 H 1.093373 2.820528 2.635023 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184075 2.624482 34 H 2.746384 1.088996 2.863286 4.224672 3.072172 35 H 2.167524 4.191354 3.541645 1.090540 2.755533 36 H 2.171110 4.245546 2.704478 1.092564 3.447494 37 H 2.163682 4.706010 4.018139 1.092475 2.726298 38 H 3.224458 2.424213 2.713709 3.780610 3.754835 39 H 3.754466 3.880311 2.130390 3.633497 4.938750 40 H 5.160778 5.067974 3.424296 5.641902 6.474509 41 H 5.625562 5.706128 3.422494 5.392027 7.024174 42 H 4.987902 2.864174 3.752773 6.272082 5.568954 43 H 4.950323 5.421557 7.181490 5.813794 3.495962 44 H 6.467540 4.458242 4.880691 7.254564 7.021171 45 H 6.338578 6.920416 8.607290 6.861682 4.845986 46 H 4.582740 5.062509 6.147612 4.727556 3.726325 47 H 8.289240 8.741978 10.415477 8.629904 6.866073 48 H 7.054313 7.379546 8.512979 7.064491 6.144268 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630494 6.796654 0.000000 19 C 1.383863 2.783039 7.992236 0.000000 20 C 2.756206 1.390715 8.135512 2.424625 0.000000 21 C 3.512029 4.146777 6.838786 4.231523 4.779871 22 C 6.655480 7.280576 1.367523 8.010888 8.550737 23 C 2.364916 2.384082 8.635225 1.385970 1.384973 24 C 7.900455 7.769712 1.475712 9.253980 9.142555 25 C 4.684193 4.172533 7.311523 5.295679 4.835368 26 C 9.124034 9.134248 2.510025 10.489314 10.501496 27 C 8.073577 7.529097 2.484007 9.380060 8.907231 28 C 10.313292 10.122984 3.780484 11.671268 11.503100 29 C 9.392345 8.694619 3.763632 10.680610 10.061104 30 C 10.434847 9.928080 4.269693 11.759582 11.305325 31 C 11.782572 11.147452 5.704861 13.092291 12.514236 32 H 2.751667 3.850934 4.310081 3.981707 4.821151 33 H 4.138221 4.472348 3.619452 5.461279 5.724322 34 H 2.923708 4.160197 4.698423 4.202714 5.157801 35 H 4.564626 3.834073 4.109977 5.586518 4.990260 36 H 3.376063 3.006288 5.356501 4.163004 3.855159 37 H 4.557582 4.631617 4.321702 5.526010 5.585391 38 H 3.997460 2.872505 4.912993 5.045480 4.186847 39 H 3.350781 1.082977 6.587297 3.865980 2.145394 40 H 2.151584 3.865424 8.647359 1.082440 3.409943 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413262 4.633382 7.090240 4.059858 5.146880 43 H 7.572755 8.317646 2.212349 8.917898 9.574967 44 H 5.568661 4.711563 8.037502 6.063664 5.265593 45 H 9.261979 9.535340 2.740331 10.627864 10.875428 46 H 7.296592 6.558271 2.673215 8.560914 7.928052 47 H 11.252671 11.158001 4.654811 12.618302 12.535833 48 H 9.717662 8.765327 4.630806 10.952082 10.099503 21 22 23 24 25 21 C 0.000000 22 C 6.887635 0.000000 23 C 4.793478 8.844201 0.000000 24 C 7.842653 2.537908 9.783346 0.000000 25 C 2.091262 7.715990 5.337609 8.015521 0.000000 26 C 8.968314 3.031605 11.090588 1.400527 9.218743 27 C 7.911484 3.763483 9.721502 1.400276 7.722531 28 C 9.998708 4.411698 12.189114 2.421695 10.037677 29 C 9.059214 4.946479 10.951840 2.422008 8.677711 30 C 10.040606 5.207962 12.127607 2.794165 9.793302 31 C 11.272570 6.619174 13.399299 4.229355 10.873841 32 H 4.832717 4.221127 4.846483 5.693970 5.970456 33 H 3.238987 3.841479 6.110583 4.617055 3.884521 34 H 2.644546 4.518925 5.146555 5.956924 4.136225 35 H 6.343389 4.880547 5.735472 4.918466 6.513526 36 H 6.019944 5.791784 4.337661 6.413284 6.495694 37 H 6.910569 4.657058 5.955723 5.393468 7.551914 38 H 3.704752 5.656224 5.087445 5.588557 3.184616 39 H 4.596179 7.261510 3.369173 7.389681 4.183277 40 H 4.721932 8.516103 2.161382 9.973619 6.026149 41 H 5.584387 9.420549 2.144243 9.811925 5.309303 42 H 1.080325 6.935310 4.875592 8.213233 3.150622 43 H 7.626638 1.079884 9.814442 2.942687 8.520565 44 H 3.135517 8.553129 5.900905 8.605648 1.080409 45 H 9.184038 2.744606 11.344261 2.162193 9.659238 46 H 7.221709 4.025473 8.807199 2.146568 6.913610 47 H 10.898858 5.074871 13.184649 3.404355 11.000225 48 H 9.326576 5.884772 11.093084 3.404982 8.707122 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719991 3.720293 2.453951 2.454156 1.435191 32 H 6.803862 6.149265 8.073752 7.527732 8.391017 33 H 5.757219 4.827834 6.831795 6.066394 6.965043 34 H 7.023093 6.362135 8.230324 7.672199 8.516949 35 H 6.212289 4.762112 7.163631 5.942676 7.048666 36 H 7.669796 6.422916 8.738830 7.661584 8.736428 37 H 6.492555 5.654613 7.606986 6.901245 7.786410 38 H 6.948036 5.177592 7.789652 6.253895 7.489195 39 H 8.782718 6.971060 9.663703 8.043919 9.336459 40 H 11.150940 10.207264 12.381625 11.535071 12.558633 41 H 11.193666 9.449174 12.122517 10.524429 11.819342 42 H 9.270560 8.448087 10.383149 9.653436 10.557752 43 H 2.929504 4.299337 4.257940 5.300045 5.282923 44 H 9.812618 8.162121 10.524270 8.998193 10.153025 45 H 1.084263 3.402115 2.131756 3.872895 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279409 3.311506 0.000000 34 H 9.881242 2.593547 1.778255 0.000000 35 H 8.298013 3.058455 4.283608 4.731031 0.000000 36 H 10.024122 2.492619 4.743875 4.530643 1.775885 37 H 9.105311 2.474384 4.898076 4.856638 1.774421 38 H 8.656183 4.034876 2.572573 3.479099 3.481418 39 H 10.486864 4.306799 4.508518 4.617319 3.519985 40 H 13.918053 4.511805 6.141405 4.678102 6.462083 41 H 12.964698 5.797122 6.571480 6.157628 5.546167 42 H 11.837959 4.756417 3.632096 2.540623 6.742273 43 H 6.622845 5.156465 4.671858 5.293175 5.938650 44 H 11.138386 6.907497 4.774786 5.187890 7.120403 45 H 4.583638 6.828264 6.011950 7.076012 6.644577 46 H 4.597385 5.589706 4.282819 5.827164 3.960501 47 H 2.675785 8.947620 7.746386 9.088356 8.163721 48 H 2.675810 8.059884 6.517133 8.175263 6.187972 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979964 4.815644 0.000000 39 H 3.152178 4.691189 2.393729 0.000000 40 H 4.970904 6.179664 6.022935 4.948342 0.000000 41 H 4.520036 6.286684 4.733822 2.493971 4.298047 42 H 6.246030 7.042930 4.522112 5.254245 4.318632 43 H 6.830373 5.623677 6.644712 8.319346 9.355833 44 H 7.183401 8.308057 3.708468 4.557893 6.825050 45 H 7.949736 6.655236 7.500016 9.294446 11.201726 46 H 5.631378 5.100116 4.219010 5.944188 9.440423 47 H 9.706780 8.492964 8.835926 10.724548 13.291401 48 H 7.931973 7.348938 6.309269 8.009178 11.863825 41 42 43 44 45 41 H 0.000000 42 H 6.042108 0.000000 43 H 10.463753 7.606344 0.000000 44 H 5.539901 4.166540 9.360690 0.000000 45 H 11.637186 9.364377 2.295310 10.334839 0.000000 46 H 8.426030 7.827566 4.765944 7.323127 4.294904 47 H 13.175542 11.236696 4.714734 11.497071 2.454856 48 H 10.459994 10.014379 6.315976 8.904391 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833759 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9424345721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9003172819 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.000001 0.000001 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 1859. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3058 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1859. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3610 233. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000504 -0.000003385 -0.000002311 2 9 0.000000388 -0.000002281 -0.000000356 3 9 -0.000000581 0.000001986 0.000000352 4 8 -0.000000424 0.000001751 0.000000408 5 7 -0.000000053 -0.000000752 0.000003527 6 7 -0.000000103 -0.000000480 -0.000001504 7 7 -0.000000047 0.000000654 0.000004161 8 7 0.000000374 -0.000000807 0.000005438 9 7 -0.000000467 0.000001854 -0.000000521 10 6 -0.000000037 0.000000155 0.000000391 11 6 0.000000116 -0.000000408 -0.000001741 12 6 0.000000274 -0.000001362 0.000001295 13 6 -0.000000161 0.000000564 0.000000457 14 6 -0.000000319 0.000001197 -0.000002987 15 6 0.000000202 -0.000001201 -0.000001948 16 6 0.000000537 -0.000000433 -0.000000146 17 6 -0.000000544 0.000002432 0.000000376 18 6 0.000000504 -0.000001325 -0.000001557 19 6 -0.000000481 -0.000000178 -0.000000357 20 6 -0.000000364 0.000002861 0.000000605 21 6 0.000000491 -0.000001957 0.000004200 22 6 0.000000521 -0.000003322 -0.000002280 23 6 0.000000100 0.000001500 0.000000861 24 6 0.000000017 -0.000000873 -0.000001626 25 6 0.000000108 0.000000696 0.000005428 26 6 0.000000163 -0.000001671 -0.000002130 27 6 -0.000000173 0.000000819 -0.000000640 28 6 0.000000090 -0.000001047 -0.000001955 29 6 -0.000000209 0.000001589 -0.000000481 30 6 -0.000000117 0.000000563 -0.000000952 31 6 -0.000000079 0.000001450 -0.000000836 32 1 0.000000201 -0.000001476 -0.000002084 33 1 0.000000314 -0.000001453 0.000001592 34 1 0.000000422 -0.000002530 0.000001067 35 1 -0.000000462 0.000002146 -0.000002683 36 1 -0.000000420 0.000001716 -0.000003074 37 1 -0.000000194 0.000000668 -0.000004442 38 1 -0.000000132 0.000001839 0.000001907 39 1 -0.000000528 0.000003399 0.000000841 40 1 0.000000294 -0.000001165 -0.000000138 41 1 -0.000000713 0.000004200 0.000000966 42 1 0.000000486 -0.000002855 0.000003769 43 1 0.000000728 -0.000004369 -0.000002323 44 1 -0.000000178 0.000001658 0.000006551 45 1 0.000000489 -0.000003112 -0.000002537 46 1 -0.000000304 0.000001677 -0.000000476 47 1 0.000000269 -0.000001848 -0.000002125 48 1 -0.000000502 0.000002917 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006551 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 0.000000308 RMS 0.000000085 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= -1.09D-11 DEPred=-3.45D-11 R= 3.16D-01 Trust test= 3.16D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00177 0.00317 0.00357 0.00502 0.00603 Eigenvalues --- 0.00876 0.00928 0.01186 0.01464 0.01499 Eigenvalues --- 0.01708 0.01867 0.01959 0.02100 0.02102 Eigenvalues --- 0.02148 0.02162 0.02175 0.02197 0.02206 Eigenvalues --- 0.02212 0.02217 0.02234 0.02247 0.02253 Eigenvalues --- 0.02268 0.02277 0.02289 0.02324 0.02474 Eigenvalues --- 0.02514 0.02694 0.02919 0.03323 0.03921 Eigenvalues --- 0.04946 0.05172 0.05298 0.05575 0.05612 Eigenvalues --- 0.05691 0.06011 0.06457 0.06551 0.07017 Eigenvalues --- 0.07610 0.08323 0.08480 0.09306 0.12330 Eigenvalues --- 0.14476 0.15275 0.15544 0.15906 0.15975 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16007 Eigenvalues --- 0.16029 0.16084 0.16148 0.16425 0.17090 Eigenvalues --- 0.17614 0.19477 0.20273 0.21956 0.22217 Eigenvalues --- 0.22761 0.22960 0.23312 0.23894 0.24034 Eigenvalues --- 0.24196 0.24745 0.24825 0.25011 0.25168 Eigenvalues --- 0.25336 0.25855 0.26074 0.26582 0.27364 Eigenvalues --- 0.28432 0.29145 0.29702 0.30353 0.31921 Eigenvalues --- 0.32449 0.32670 0.33737 0.34505 0.34519 Eigenvalues --- 0.34578 0.34643 0.34721 0.34891 0.35072 Eigenvalues --- 0.35422 0.35489 0.35541 0.35578 0.35654 Eigenvalues --- 0.35732 0.35804 0.36030 0.36063 0.36213 Eigenvalues --- 0.36456 0.40386 0.41387 0.42075 0.42601 Eigenvalues --- 0.42936 0.43557 0.44172 0.45786 0.46448 Eigenvalues --- 0.46548 0.46822 0.47464 0.47764 0.47888 Eigenvalues --- 0.47986 0.49153 0.50015 0.50043 0.51951 Eigenvalues --- 0.52457 0.53580 0.55059 0.56408 0.61230 Eigenvalues --- 0.64561 0.65434 1.28664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.03961794D-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= 1.76682148D-03 Quartic linear search produced a step of -0.38371. Iteration 1 RMS(Cart)= 0.00001202 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 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 -0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 -0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 -0.00000 0.00000 0.00000 2.94491 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 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84880 0.00000 -0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 -0.00000 0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 0.00000 -0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A14 1.92111 -0.00000 -0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 -0.00000 -0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 -0.00000 -0.00000 0.00000 0.00000 1.92595 A19 1.89807 0.00000 -0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 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D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13064 -0.00000 -0.00000 0.00000 -0.00000 -3.13064 D102 0.02405 -0.00000 0.00000 0.00000 0.00000 0.02405 D103 0.00933 -0.00000 -0.00000 -0.00000 -0.00000 0.00933 D104 -3.11917 0.00000 0.00000 -0.00000 0.00000 -3.11917 D105 3.13281 0.00000 0.00000 -0.00000 -0.00000 3.13281 D106 -0.00624 0.00000 0.00000 -0.00000 -0.00000 -0.00624 D107 -0.00719 0.00000 -0.00000 -0.00000 -0.00000 -0.00719 D108 3.13695 0.00000 -0.00000 0.00000 0.00000 3.13695 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 3.12347 -0.00000 -0.00000 0.00000 -0.00000 3.12347 D112 -0.01142 -0.00000 -0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 0.00000 0.00000 -0.00000 0.00000 3.14001 D116 0.00044 -0.00000 0.00000 -0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 -0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 -0.00000 0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 0.00000 -0.00000 0.00000 -0.00495 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 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 0.000012 0.000004 NO Predicted change in Energy=-1.649192D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763095 -1.701521 2.596161 2 9 0 -3.549688 -0.999407 1.766644 3 9 0 -6.991899 -0.956775 -1.398824 4 8 0 -0.814840 0.236351 -1.265769 5 7 0 -2.119015 2.019098 0.700629 6 7 0 1.555726 -1.052759 0.249879 7 7 0 -1.848832 2.725723 -0.421662 8 7 0 -3.658579 3.572143 0.623571 9 7 0 8.633001 0.990614 -1.670371 10 6 0 -1.514117 -0.222424 -0.134671 11 6 0 -0.878742 -1.580943 0.288729 12 6 0 -1.367016 0.817476 1.003906 13 6 0 -2.998759 -0.433019 -0.467688 14 6 0 -0.818929 -2.561892 -0.886692 15 6 0 0.489453 -1.408526 0.897775 16 6 0 -3.943049 -0.805866 0.487415 17 6 0 -3.470919 -0.247678 -1.767039 18 6 0 2.658959 -0.984351 1.074868 19 6 0 -5.286158 -0.988144 0.208290 20 6 0 -4.810090 -0.419958 -2.100244 21 6 0 -3.203572 2.529753 1.300542 22 6 0 2.417501 -1.300523 2.383246 23 6 0 -5.695433 -0.787286 -1.100549 24 6 0 3.953996 -0.574000 0.498485 25 6 0 -2.799155 3.644563 -0.421965 26 6 0 5.152192 -0.726557 1.207378 27 6 0 3.990389 -0.016998 -0.785726 28 6 0 6.357599 -0.323781 0.655622 29 6 0 5.190404 0.387280 -1.349042 30 6 0 6.379630 0.236267 -0.627182 31 6 0 7.625813 0.653171 -1.204237 32 1 0 -1.530275 -1.997733 1.061553 33 1 0 -0.312841 1.081524 1.107272 34 1 0 -1.734949 0.429353 1.952536 35 1 0 -0.160240 -2.178862 -1.666880 36 1 0 -1.815060 -2.714629 -1.308701 37 1 0 -0.436415 -3.527136 -0.546856 38 1 0 -1.012607 1.183181 -1.366210 39 1 0 -2.758086 0.032965 -2.532512 40 1 0 -5.983071 -1.274427 0.985483 41 1 0 -5.164009 -0.273647 -3.113393 42 1 0 -3.612878 2.120633 2.212787 43 1 0 3.102408 -1.307360 3.218114 44 1 0 -2.866829 4.390539 -1.200569 45 1 0 5.152725 -1.174230 2.194908 46 1 0 3.064085 0.097095 -1.336030 47 1 0 7.280624 -0.446688 1.210505 48 1 0 5.210047 0.820209 -2.342715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447601 0.000000 3 F 8.755255 4.676626 0.000000 4 O 4.599970 4.266382 6.292640 0.000000 5 N 5.073718 3.506364 6.083463 2.957326 0.000000 6 N 2.560116 5.326225 8.705706 3.094927 4.810738 7 N 5.960697 4.643080 6.400529 2.824647 1.353460 8 N 7.159179 4.713549 5.975969 4.773255 2.188183 9 N 9.348064 12.813710 15.748129 9.486533 11.058267 10 C 3.851087 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107470 6.372449 2.392301 3.829913 12 C 3.663059 2.940559 6.368703 2.407079 1.449612 13 C 5.014760 2.369928 4.133583 2.419605 2.855134 14 C 3.920880 4.115652 6.398768 2.823806 5.019490 15 C 1.745062 4.151742 7.838945 3.014584 4.311795 16 C 5.234195 1.352264 3.588337 3.734375 3.369419 17 C 6.251244 3.613616 3.610499 2.745963 3.613212 18 C 2.534357 6.247085 9.962880 4.363024 5.655953 19 C 6.542499 2.333222 2.343790 4.864660 4.395077 20 C 7.399934 4.108187 2.353817 4.133898 4.586477 21 C 5.942791 3.576594 5.813250 4.189473 1.340495 22 C 1.715573 6.006514 10.146873 5.111293 5.867799 23 C 7.497605 3.587481 1.341089 4.989520 4.889867 24 C 3.981632 7.621973 11.115706 5.148889 6.606549 25 C 7.097840 5.188426 6.301243 4.033041 2.089245 26 C 4.705682 8.724101 12.422731 6.530629 7.788829 27 C 4.968923 8.020753 11.039462 4.835789 6.609066 28 C 6.079665 9.992255 13.521484 7.446433 8.794549 29 C 6.287192 9.381876 12.256324 6.007718 7.764766 30 C 6.759469 10.288277 13.446806 7.222755 8.784562 31 C 8.190512 11.681137 14.707389 8.451162 10.022771 32 H 2.775303 2.360474 6.079999 3.304452 4.075759 33 H 3.334633 3.904129 7.419231 2.568587 2.075251 34 H 3.345908 2.317151 6.386586 3.352810 2.059628 35 H 4.387929 4.966745 6.945280 2.534294 5.202381 36 H 4.787611 3.925388 5.467892 3.116178 5.151501 37 H 3.827564 4.629705 7.092742 3.850179 5.928581 38 H 5.212966 4.584239 6.350781 0.972465 2.488920 39 H 6.458363 4.491678 4.493329 2.328564 3.847900 40 H 6.948918 2.570449 2.608363 5.836197 5.085213 41 H 8.352748 5.191101 2.597614 4.752797 5.392164 42 H 5.822798 3.152409 5.825114 4.845604 2.128041 43 H 2.452463 6.815569 11.105587 6.150860 6.683286 44 H 8.043923 6.190490 6.756424 4.633809 3.130097 45 H 4.439357 8.714698 12.667048 7.041154 8.081363 46 H 4.898132 7.387211 10.111252 3.882060 5.891231 47 H 6.780327 10.858657 14.518048 8.493233 9.731047 48 H 7.108234 9.845343 12.366733 6.148167 8.025859 6 7 8 9 10 6 N 0.000000 7 N 5.130195 0.000000 8 N 6.979852 2.254800 0.000000 9 N 7.612527 10.697602 12.767513 0.000000 10 C 3.203322 2.980934 4.424069 10.334111 0.000000 11 C 2.491409 4.471365 5.864632 10.046106 1.558379 12 C 3.550881 2.430184 3.603346 10.352878 1.548996 13 C 4.652129 3.361860 4.203277 11.780111 1.536037 14 C 3.034512 5.407017 6.926103 10.127855 2.553808 15 C 1.297412 4.929554 6.487558 8.869534 2.546973 16 C 5.509437 4.205269 4.389354 12.885667 2.574316 17 C 5.475698 3.644491 4.510129 12.167481 2.548398 18 C 1.379280 6.026976 7.802346 6.864838 4.411132 19 C 6.842315 5.099496 4.859804 14.184070 3.864225 20 C 6.815213 4.634867 4.968100 13.523728 3.842647 21 C 6.048901 2.199934 1.323592 12.300395 3.533917 22 C 2.314152 6.502289 7.984866 7.766181 4.791641 23 C 7.380612 5.253423 5.111359 14.449555 4.328439 24 C 2.458194 6.738520 8.669340 5.389345 5.515864 25 C 6.440590 1.321886 1.355359 11.802380 4.085028 26 C 3.736012 7.974105 9.820862 4.831785 6.818719 27 C 2.841279 6.461545 8.565907 4.832362 5.546680 28 C 4.873810 8.820744 10.747235 3.509321 7.911938 29 C 4.223878 7.475239 9.609321 3.509806 6.840837 30 C 5.069603 8.599257 10.651671 2.595181 7.922387 31 C 6.470750 9.730200 11.798253 1.159990 9.243861 32 H 3.327940 4.961093 5.978715 10.940100 2.140779 33 H 2.963416 2.720348 4.198941 9.367585 2.164663 34 H 3.990518 3.305011 3.917095 10.997038 2.197729 35 H 2.808310 5.334497 7.110457 9.347014 2.829893 36 H 4.068559 5.512296 6.830501 11.091511 2.771281 37 H 3.275050 6.411618 7.883654 10.194443 3.500351 38 H 3.769284 1.992707 4.082590 9.652323 1.934923 39 H 5.246853 3.540251 4.826751 11.463737 2.713360 40 H 7.577843 5.922263 5.387346 15.027094 4.725781 41 H 7.554697 5.218432 5.569679 13.929758 4.711382 42 H 6.374785 3.227741 2.152807 12.896411 3.924955 43 H 3.356706 7.350409 8.732248 7.730810 5.807802 44 H 7.161863 2.101101 2.150378 12.001095 4.923961 45 H 4.091002 8.430770 10.130955 5.633760 7.125985 46 H 2.472331 5.646460 7.817302 5.650043 4.743975 47 H 5.836488 9.801792 11.668832 3.492020 8.899847 48 H 4.856296 7.559708 9.748051 3.492521 7.153805 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528223 0.000000 14 C 1.532140 3.910868 3.075601 0.000000 15 C 1.507521 2.900487 3.870881 2.495283 0.000000 16 C 3.167048 3.088356 1.393887 3.838218 4.492066 17 C 3.566954 3.638556 1.394847 3.628174 4.912570 18 C 3.672774 4.411360 5.890095 4.293258 2.217667 19 C 4.447830 4.387817 2.448940 4.861255 5.831791 20 C 4.744532 4.798098 2.438510 4.689345 6.168512 21 C 4.829744 2.528403 3.456386 6.032857 5.413935 22 C 3.915463 4.550942 6.181930 4.770537 2.436321 23 C 5.075480 5.073379 2.792502 5.193770 6.529322 24 C 4.940981 5.523118 7.020981 5.352686 3.585935 25 C 5.612396 3.475133 4.082720 6.531260 6.171739 26 C 6.160037 6.702650 8.326464 6.588465 4.722507 27 C 5.225784 5.709722 7.008738 5.442079 4.126388 28 C 7.353890 7.816230 9.424181 7.674011 5.972475 29 C 6.587164 6.980057 8.277201 6.709953 5.511084 30 C 7.538243 7.937807 9.403593 7.727632 6.302780 31 C 8.918950 9.261418 10.705318 9.041634 7.719889 32 H 1.093373 2.820528 2.635024 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184077 2.624484 34 H 2.746385 1.088996 2.863282 4.224672 3.072178 35 H 2.167523 4.191354 3.541640 1.090540 2.755534 36 H 2.171110 4.245546 2.704476 1.092564 3.447494 37 H 2.163683 4.706011 4.018138 1.092475 2.726297 38 H 3.224458 2.424211 2.713714 3.780612 3.754831 39 H 3.754469 3.880307 2.130390 3.633503 4.938752 40 H 5.160775 5.067974 3.424295 5.641894 6.474507 41 H 5.625564 5.706124 3.422494 5.392029 7.024176 42 H 4.987902 2.864176 3.752762 6.272077 5.568962 43 H 4.950324 5.421569 7.181494 5.813792 3.495962 44 H 6.467541 4.458242 4.880699 7.254565 7.021169 45 H 6.338575 6.920435 8.607294 6.861671 4.845984 46 H 4.582744 5.062500 6.147610 4.727570 3.726326 47 H 8.289238 8.741995 10.415480 8.629895 6.866072 48 H 7.054316 7.379542 8.512978 7.064501 6.144269 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630495 6.796656 0.000000 19 C 1.383863 2.783039 7.992237 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512031 4.146764 6.838796 4.231522 4.779858 22 C 6.655483 7.280579 1.367523 8.010891 8.550740 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900456 7.769714 1.475712 9.253982 9.142556 25 C 4.684206 4.172532 7.311523 5.295694 4.835370 26 C 9.124036 9.134250 2.510025 10.489316 10.501497 27 C 8.073576 7.529097 2.484007 9.380059 8.907231 28 C 10.313294 10.122986 3.780484 11.671271 11.503101 29 C 9.392344 8.694619 3.763632 10.680610 10.061105 30 C 10.434849 9.928081 4.269693 11.759584 11.305326 31 C 11.782573 11.147454 5.704861 13.092293 12.514237 32 H 2.751665 3.850938 4.310081 3.981706 4.821154 33 H 4.138221 4.472348 3.619460 5.461279 5.724321 34 H 2.923705 4.160192 4.698435 4.202710 5.157795 35 H 4.564619 3.834071 4.109978 5.586511 4.990256 36 H 3.376055 3.006292 5.356502 4.162996 3.855161 37 H 4.557577 4.631620 4.321699 5.526005 5.585393 38 H 3.997465 2.872511 4.912989 5.045487 4.186853 39 H 3.350781 1.082977 6.587299 3.865980 2.145394 40 H 2.151584 3.865424 8.647360 1.082440 3.409944 41 H 3.839248 2.163307 8.901992 3.399854 1.083114 42 H 3.413256 4.633364 7.090256 4.059848 5.146858 43 H 7.572759 8.317650 2.212348 8.917902 9.574970 44 H 5.568677 4.711567 8.037499 6.063684 5.265601 45 H 9.261983 9.535343 2.740331 10.627867 10.875429 46 H 7.296589 6.558271 2.673216 8.560913 7.928052 47 H 11.252675 11.158004 4.654811 12.618305 12.535835 48 H 9.717660 8.765326 4.630805 10.952081 10.099503 21 22 23 24 25 21 C 0.000000 22 C 6.887650 0.000000 23 C 4.793470 8.844203 0.000000 24 C 7.842663 2.537908 9.783347 0.000000 25 C 2.091263 7.715996 5.337619 8.015520 0.000000 26 C 8.968334 3.031606 11.090589 1.400527 9.218751 27 C 7.911481 3.763482 9.721502 1.400276 7.722517 28 C 9.998728 4.411698 12.189116 2.421695 10.037684 29 C 9.059212 4.946478 10.951840 2.422007 8.677697 30 C 10.040615 5.207962 12.127608 2.794165 9.793299 31 C 11.272579 6.619174 13.399300 4.229356 10.873837 32 H 4.832719 4.221126 4.846484 5.693969 5.970459 33 H 3.238988 3.841488 6.110582 4.617065 3.884519 34 H 2.644548 4.518941 5.146549 5.956935 4.136226 35 H 6.343384 4.880548 5.735466 4.918468 6.513522 36 H 6.019938 5.791782 4.337657 6.413285 6.495696 37 H 6.910568 4.657052 5.955722 5.393464 7.551914 38 H 3.704747 5.656222 5.087453 5.588553 3.184612 39 H 4.596162 7.261513 3.369174 7.389682 4.183268 40 H 4.721935 8.516105 2.161383 9.973619 6.026168 41 H 5.584370 9.420553 2.144243 9.811926 5.309302 42 H 1.080325 6.935333 4.875574 8.213249 3.150623 43 H 7.626658 1.079884 9.814445 2.942686 8.520573 44 H 3.135518 8.553131 5.900921 8.605643 1.080409 45 H 9.184067 2.744608 11.344263 2.162193 9.659255 46 H 7.221694 4.025471 8.807198 2.146568 6.913584 47 H 10.898884 5.074872 13.184651 3.404355 11.000238 48 H 9.326566 5.884770 11.093083 3.404982 8.707099 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803860 6.149266 8.073750 7.527734 8.391017 33 H 5.757236 4.827834 6.831811 6.066396 6.965053 34 H 7.023112 6.362138 8.230342 7.672203 8.516961 35 H 6.212285 4.762122 7.163628 5.942684 7.048668 36 H 7.669790 6.422924 8.738826 7.661592 8.736429 37 H 6.492542 5.654619 7.606975 6.901250 7.786406 38 H 6.948036 5.177582 7.789652 6.253887 7.489191 39 H 8.782719 6.971060 9.663705 8.043920 9.336460 40 H 11.150941 10.207263 12.381627 11.535070 12.558634 41 H 11.193667 9.449175 12.122518 10.524430 11.819343 42 H 9.270587 8.448090 10.383175 9.653441 10.557769 43 H 2.929506 4.299335 4.257941 5.300042 5.282922 44 H 9.812623 8.162102 10.524273 8.998174 10.153017 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279420 3.311504 0.000000 34 H 9.881254 2.593547 1.778255 0.000000 35 H 8.298016 3.058455 4.283611 4.731032 0.000000 36 H 10.024124 2.492618 4.743877 4.530641 1.775885 37 H 9.105308 2.474385 4.898077 4.856640 1.774421 38 H 8.656179 4.034877 2.572571 3.479097 3.481417 39 H 10.486865 4.306804 4.508517 4.617314 3.519987 40 H 13.918054 4.511802 6.141405 4.678098 6.462074 41 H 12.964698 5.797126 6.571478 6.157621 5.546165 42 H 11.837976 4.756418 3.632100 2.540625 6.742268 43 H 6.622844 5.156464 4.671868 5.293192 5.938650 44 H 11.138378 6.907502 4.774783 5.187891 7.120400 45 H 4.583639 6.828260 6.011972 7.076036 6.644568 46 H 4.597385 5.589709 4.282809 5.827159 3.960519 47 H 2.675785 8.947618 7.746406 9.088378 8.163714 48 H 2.675810 8.059886 6.517130 8.175262 6.187985 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979970 4.815644 0.000000 39 H 3.152187 4.691195 2.393732 0.000000 40 H 4.970894 6.179657 6.022941 4.948342 0.000000 41 H 4.520040 6.286688 4.733829 2.493972 4.298048 42 H 6.246021 7.042928 4.522106 5.254225 4.318625 43 H 6.830370 5.623671 6.644710 8.319349 9.355836 44 H 7.183405 8.308058 3.708466 4.557888 6.825074 45 H 7.949725 6.655218 7.500018 9.294448 11.201728 46 H 5.631393 5.100132 4.218994 5.944188 9.440420 47 H 9.706772 8.492948 8.835927 10.724549 13.291403 48 H 7.931985 7.348949 6.309257 8.009177 11.863823 41 42 43 44 45 41 H 0.000000 42 H 6.042084 0.000000 43 H 10.463757 7.606372 0.000000 44 H 5.539906 4.166540 9.360694 0.000000 45 H 11.637187 9.364414 2.295316 10.334852 0.000000 46 H 8.426031 7.827557 4.765940 7.323097 4.294904 47 H 13.175543 11.236730 4.714736 11.497079 2.454856 48 H 10.459995 10.014374 6.315973 8.904362 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833757 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9420558437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8999385625 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2632 2117. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 3 cycles NFock= 3 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 0.000000556 -0.000003469 -0.000002298 2 9 0.000000384 -0.000002252 -0.000000395 3 9 -0.000000346 0.000001994 0.000000448 4 8 -0.000000274 0.000001661 0.000000583 5 7 0.000000208 -0.000000822 0.000003393 6 7 0.000000007 -0.000000435 -0.000001632 7 7 0.000000051 0.000000641 0.000003947 8 7 0.000000298 -0.000000842 0.000005713 9 7 -0.000000409 0.000001900 -0.000000524 10 6 -0.000000011 0.000000172 0.000000134 11 6 0.000000043 -0.000000375 -0.000001730 12 6 0.000000267 -0.000001421 0.000001456 13 6 -0.000000099 0.000000662 0.000000238 14 6 -0.000000267 0.000001136 -0.000003060 15 6 0.000000223 -0.000001240 -0.000001854 16 6 0.000000110 -0.000000581 0.000000010 17 6 -0.000000460 0.000002399 0.000000516 18 6 0.000000223 -0.000001497 -0.000001804 19 6 -0.000000014 -0.000000157 0.000000022 20 6 -0.000000457 0.000002855 0.000000670 21 6 0.000000200 -0.000001582 0.000004156 22 6 0.000000490 -0.000003219 -0.000002108 23 6 -0.000000254 0.000001580 0.000000367 24 6 0.000000116 -0.000000792 -0.000001529 25 6 0.000000022 0.000000556 0.000005572 26 6 0.000000248 -0.000001746 -0.000002003 27 6 -0.000000181 0.000000870 -0.000000815 28 6 0.000000115 -0.000001085 -0.000001624 29 6 -0.000000369 0.000001568 -0.000000632 30 6 -0.000000206 0.000000594 -0.000001016 31 6 -0.000000022 0.000001417 -0.000000868 32 1 0.000000201 -0.000001369 -0.000002134 33 1 0.000000304 -0.000001483 0.000001586 34 1 0.000000458 -0.000002547 0.000001107 35 1 -0.000000444 0.000002158 -0.000002699 36 1 -0.000000368 0.000001735 -0.000003032 37 1 -0.000000216 0.000000697 -0.000004410 38 1 -0.000000256 0.000001807 0.000001927 39 1 -0.000000549 0.000003356 0.000000812 40 1 0.000000204 -0.000001155 -0.000000176 41 1 -0.000000712 0.000004185 0.000000946 42 1 0.000000617 -0.000002811 0.000003713 43 1 0.000000709 -0.000004339 -0.000002297 44 1 -0.000000145 0.000001611 0.000006535 45 1 0.000000482 -0.000003010 -0.000002602 46 1 -0.000000277 0.000001597 -0.000000475 47 1 0.000000289 -0.000001781 -0.000002110 48 1 -0.000000489 0.000002860 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006535 RMS 0.000001798 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 0.000000066 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= 9.55D-12 DEPred=-1.65D-11 R=-5.79D-01 Trust test=-5.79D-01 RLast= 4.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00165 0.00313 0.00350 0.00532 0.00605 Eigenvalues --- 0.00882 0.00925 0.01199 0.01466 0.01506 Eigenvalues --- 0.01719 0.01871 0.01956 0.02099 0.02102 Eigenvalues --- 0.02148 0.02162 0.02172 0.02197 0.02206 Eigenvalues --- 0.02214 0.02218 0.02232 0.02248 0.02257 Eigenvalues --- 0.02267 0.02277 0.02289 0.02324 0.02472 Eigenvalues --- 0.02512 0.02691 0.02913 0.03253 0.03931 Eigenvalues --- 0.04949 0.05190 0.05266 0.05565 0.05613 Eigenvalues --- 0.05693 0.06000 0.06438 0.06524 0.06954 Eigenvalues --- 0.07655 0.08326 0.08571 0.09313 0.12316 Eigenvalues --- 0.14579 0.15303 0.15787 0.15919 0.15992 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16033 0.16092 0.16157 0.16434 0.17084 Eigenvalues --- 0.17743 0.19460 0.19954 0.21983 0.22224 Eigenvalues --- 0.22817 0.22945 0.23379 0.23927 0.24113 Eigenvalues --- 0.24297 0.24776 0.24871 0.25016 0.25173 Eigenvalues --- 0.25344 0.25853 0.26111 0.26667 0.27340 Eigenvalues --- 0.28475 0.29069 0.29698 0.30721 0.31968 Eigenvalues --- 0.32541 0.32710 0.33671 0.34516 0.34524 Eigenvalues --- 0.34592 0.34662 0.34757 0.34936 0.35069 Eigenvalues --- 0.35448 0.35489 0.35555 0.35580 0.35656 Eigenvalues --- 0.35736 0.35824 0.36038 0.36077 0.36246 Eigenvalues --- 0.36442 0.40587 0.41409 0.42087 0.42610 Eigenvalues --- 0.42999 0.43577 0.44355 0.45855 0.46507 Eigenvalues --- 0.46694 0.46860 0.47529 0.47790 0.47935 Eigenvalues --- 0.48052 0.49126 0.50051 0.50070 0.52230 Eigenvalues --- 0.52472 0.53611 0.55063 0.56464 0.61325 Eigenvalues --- 0.64690 0.65282 1.29115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.02957500D-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: 0.37810 0.62190 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001969 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 3.29769 -0.00000 -0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 -0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 -0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 -0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 -0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 -0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 0.00000 0.00000 -0.00000 0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 -0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 0.00000 -0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 0.00000 2.19206 R16 2.94491 0.00000 -0.00000 0.00000 0.00000 2.94491 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 2.89532 0.00000 0.00000 -0.00000 0.00000 2.89532 R20 2.84880 -0.00000 -0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 -0.00000 0.00000 -0.00000 2.06618 R22 2.06291 0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05791 0.00000 -0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 -0.00000 0.00000 0.00000 2.61512 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 0.00000 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D43 1.20087 -0.00000 0.00000 -0.00000 -0.00000 1.20087 D44 -0.90632 0.00000 0.00000 -0.00000 -0.00000 -0.90632 D45 -0.88797 0.00000 0.00000 -0.00000 -0.00000 -0.88798 D46 -2.97212 0.00000 0.00000 -0.00000 -0.00000 -2.97212 D47 1.20388 0.00000 0.00000 -0.00000 -0.00000 1.20388 D48 -3.07139 0.00000 0.00000 -0.00001 -0.00000 -3.07139 D49 0.06379 0.00000 0.00000 -0.00001 -0.00001 0.06378 D50 1.14894 -0.00000 0.00000 -0.00001 -0.00000 1.14894 D51 -1.99907 -0.00000 0.00000 -0.00001 -0.00001 -1.99907 D52 -0.96975 0.00000 0.00000 -0.00001 -0.00000 -0.96976 D53 2.16542 0.00000 0.00000 -0.00001 -0.00000 2.16542 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98381 -0.00000 0.00000 -0.00000 -0.00000 -0.98381 D56 -3.07151 -0.00000 0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07249 0.00000 0.00000 -0.00000 -0.00000 -1.07249 D58 3.10833 0.00000 0.00000 -0.00000 -0.00000 3.10833 D59 1.02063 0.00000 0.00000 -0.00000 -0.00000 1.02062 D60 -3.12412 -0.00000 0.00000 -0.00000 -0.00000 -3.12413 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-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 3.13449 D84 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D85 0.00302 0.00000 0.00000 -0.00000 0.00000 0.00302 D86 -3.12333 0.00000 -0.00000 -0.00000 -0.00000 -3.12333 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 -2.92635 D90 0.21689 -0.00000 -0.00001 -0.00001 -0.00002 0.21687 D91 0.22994 -0.00000 -0.00001 -0.00001 -0.00002 0.22992 D92 -2.91003 -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 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D97 3.13966 -0.00000 0.00000 -0.00000 0.00000 3.13966 D98 -0.00228 -0.00000 -0.00000 0.00000 0.00000 -0.00228 D99 -0.00228 0.00000 -0.00000 0.00000 0.00000 -0.00228 D100 3.13897 -0.00000 -0.00000 0.00000 0.00000 3.13897 D101 -3.13064 0.00000 0.00000 -0.00000 -0.00000 -3.13064 D102 0.02405 -0.00000 -0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11917 -0.00000 -0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00624 -0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 -0.00000 0.00000 0.00000 3.13695 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 3.12347 0.00000 0.00000 0.00000 0.00000 3.12347 D112 -0.01142 0.00000 0.00000 0.00000 0.00000 -0.01142 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 3.14001 -0.00000 -0.00000 0.00000 0.00000 3.14001 D116 0.00044 0.00000 -0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 -0.00000 0.00000 0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 -0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 -0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.450248D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763099 -1.701506 2.596167 2 9 0 -3.549694 -0.999426 1.766637 3 9 0 -6.991891 -0.956776 -1.398846 4 8 0 -0.814836 0.236363 -1.265754 5 7 0 -2.119024 2.019098 0.700645 6 7 0 1.555728 -1.052757 0.249880 7 7 0 -1.848828 2.725734 -0.421636 8 7 0 -3.658601 3.572130 0.623572 9 7 0 8.633005 0.990588 -1.670392 10 6 0 -1.514118 -0.222419 -0.134662 11 6 0 -0.878740 -1.580938 0.288735 12 6 0 -1.367026 0.817476 1.003921 13 6 0 -2.998757 -0.433016 -0.467688 14 6 0 -0.818928 -2.561886 -0.886687 15 6 0 0.489455 -1.408519 0.897779 16 6 0 -3.943050 -0.805875 0.487408 17 6 0 -3.470912 -0.247664 -1.767039 18 6 0 2.658962 -0.984345 1.074869 19 6 0 -5.286157 -0.988155 0.208275 20 6 0 -4.810081 -0.419945 -2.100252 21 6 0 -3.203597 2.529739 1.300542 22 6 0 2.417504 -1.300510 2.383249 23 6 0 -5.695427 -0.787286 -1.100564 24 6 0 3.953999 -0.574000 0.498482 25 6 0 -2.799160 3.644566 -0.421948 26 6 0 5.152194 -0.726536 1.207382 27 6 0 3.990394 -0.017025 -0.785741 28 6 0 6.357601 -0.323766 0.655622 29 6 0 5.190410 0.387246 -1.349061 30 6 0 6.379634 0.236254 -0.627194 31 6 0 7.625816 0.653151 -1.204255 32 1 0 -1.530271 -1.997729 1.061559 33 1 0 -0.312852 1.081526 1.107294 34 1 0 -1.734963 0.429347 1.952547 35 1 0 -0.160242 -2.178853 -1.666876 36 1 0 -1.815059 -2.714624 -1.308694 37 1 0 -0.436410 -3.527129 -0.546853 38 1 0 -1.012599 1.183195 -1.366189 39 1 0 -2.758077 0.032989 -2.532506 40 1 0 -5.983073 -1.274448 0.985462 41 1 0 -5.163995 -0.273626 -3.113401 42 1 0 -3.612915 2.120608 2.212777 43 1 0 3.102412 -1.307344 3.218117 44 1 0 -2.866826 4.390547 -1.200547 45 1 0 5.152726 -1.174188 2.194921 46 1 0 3.064092 0.097053 -1.336050 47 1 0 7.280624 -0.446657 1.210511 48 1 0 5.210053 0.820155 -2.342743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447608 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599962 4.266382 6.292639 0.000000 5 N 5.073710 3.506372 6.083464 2.957326 0.000000 6 N 2.560116 5.326230 8.705705 3.094924 4.810747 7 N 5.960684 4.643091 6.400541 2.824649 1.353460 8 N 7.159176 4.713553 5.975951 4.773248 2.188183 9 N 9.348065 12.813722 15.748122 9.486532 11.058290 10 C 3.851083 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107466 6.372451 2.392301 3.829913 12 C 3.663052 2.940563 6.368703 2.407079 1.449611 13 C 5.014761 2.369928 4.133583 2.419605 2.855135 14 C 3.920884 4.115640 6.398762 2.823811 5.019491 15 C 1.745062 4.151746 7.838948 3.014579 4.311796 16 C 5.234200 1.352264 3.588337 3.734375 3.369424 17 C 6.251245 3.613616 3.610499 2.745962 3.613209 18 C 2.534357 6.247094 9.962881 4.363017 5.655959 19 C 6.542507 2.333222 2.343790 4.864660 4.395080 20 C 7.399938 4.108187 2.353817 4.133898 4.586474 21 C 5.942790 3.576595 5.813231 4.189466 1.340496 22 C 1.715573 6.006523 10.146878 5.111284 5.867798 23 C 7.497611 3.587480 1.341089 4.989520 4.889867 24 C 3.981633 7.621983 11.115705 5.148884 6.606561 25 C 7.097830 5.188436 6.301244 4.033038 2.089245 26 C 4.705682 8.724109 12.422731 6.530622 7.788832 27 C 4.968924 8.020765 11.039458 4.835789 6.609095 28 C 6.079665 9.992265 13.521482 7.446427 8.794556 29 C 6.287193 9.381889 12.256318 6.007718 7.764796 30 C 6.759470 10.288289 13.446801 7.222752 8.784582 31 C 8.190513 11.681149 14.707383 8.451160 10.022793 32 H 2.775304 2.360469 6.080006 3.304452 4.075757 33 H 3.334619 3.904131 7.419231 2.568588 2.075250 34 H 3.345907 2.317154 6.386585 3.352810 2.059628 35 H 4.387932 4.966734 6.945268 2.534297 5.202382 36 H 4.787613 3.925369 5.467883 3.116186 5.151501 37 H 3.827570 4.629693 7.092738 3.850181 5.928581 38 H 5.212952 4.584243 6.350786 0.972465 2.488918 39 H 6.458362 4.491678 4.493329 2.328563 3.847894 40 H 6.948927 2.570448 2.608363 5.836197 5.085218 41 H 8.352751 5.191101 2.597613 4.752797 5.392160 42 H 5.822804 3.152403 5.825083 4.845596 2.128041 43 H 2.452463 6.815579 11.105594 6.150850 6.683284 44 H 8.043911 6.190501 6.756431 4.633806 3.130097 45 H 4.439357 8.714705 12.667050 7.041145 8.081355 46 H 4.898133 7.387225 10.111246 3.882065 5.891271 47 H 6.780326 10.858666 14.518046 8.493225 9.731048 48 H 7.108235 9.845357 12.366725 6.148171 8.025899 6 7 8 9 10 6 N 0.000000 7 N 5.130198 0.000000 8 N 6.979860 2.254800 0.000000 9 N 7.612526 10.697614 12.767545 0.000000 10 C 3.203324 2.980938 4.424063 10.334116 0.000000 11 C 2.491409 4.471367 5.864627 10.046105 1.558379 12 C 3.550893 2.430184 3.603346 10.352900 1.548996 13 C 4.652130 3.361868 4.203265 11.780111 1.536037 14 C 3.034509 5.407022 6.926094 10.127848 2.553808 15 C 1.297412 4.929551 6.487559 8.869534 2.546973 16 C 5.509440 4.205281 4.389349 12.885672 2.574316 17 C 5.475696 3.644497 4.510108 12.167473 2.548398 18 C 1.379280 6.026972 7.802355 6.864838 4.411133 19 C 6.842316 5.099509 4.859795 14.184071 3.864225 20 C 6.815211 4.634875 4.968077 13.523718 3.842647 21 C 6.048912 2.199934 1.323592 12.300430 3.533911 22 C 2.314152 6.502278 7.984870 7.766182 4.791639 23 C 7.380611 5.253434 5.111342 14.449550 4.328439 24 C 2.458194 6.738521 8.669356 5.389345 5.515867 25 C 6.440593 1.321886 1.355359 11.802398 4.085026 26 C 3.736013 7.974094 9.820869 4.831785 6.818719 27 C 2.841277 6.461564 8.565940 4.832362 5.546687 28 C 4.873811 8.820738 10.747248 3.509321 7.911938 29 C 4.223877 7.475260 9.609358 3.509806 6.840844 30 C 5.069603 8.599265 10.651697 2.595181 7.922391 31 C 6.470750 9.730210 11.798282 1.159990 9.243865 32 H 3.327940 4.961094 5.978709 10.940100 2.140779 33 H 2.963429 2.720343 4.198944 9.367612 2.164664 34 H 3.990533 3.305011 3.917096 10.997065 2.197729 35 H 2.808309 5.334503 7.110448 9.347008 2.829893 36 H 4.068558 5.512305 6.830489 11.091504 2.771282 37 H 3.275044 6.411622 7.883647 10.194430 3.500352 38 H 3.769279 1.992708 4.082583 9.652321 1.934924 39 H 5.246850 3.540252 4.826727 11.463724 2.713360 40 H 7.577846 5.922277 5.387342 15.027098 4.725781 41 H 7.554693 5.218438 5.569652 13.929743 4.711382 42 H 6.374800 3.227741 2.152807 12.896453 3.924945 43 H 3.356706 7.350394 8.732252 7.730813 5.807800 44 H 7.161863 2.101101 2.150378 12.001107 4.923961 45 H 4.091005 8.430749 10.130951 5.633760 7.125983 46 H 2.472327 5.646495 7.817345 5.650043 4.743985 47 H 5.836489 9.801779 11.668839 3.492021 8.899846 48 H 4.856294 7.559742 9.748098 3.492521 7.153814 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900490 3.870882 2.495283 0.000000 16 C 3.167047 3.088358 1.393887 3.838208 4.492069 17 C 3.566957 3.638554 1.394847 3.628176 4.912570 18 C 3.672774 4.411369 5.890096 4.293257 2.217667 19 C 4.447830 4.387818 2.448940 4.861245 5.831794 20 C 4.744534 4.798096 2.438510 4.689344 6.168513 21 C 4.829739 2.528403 3.456373 6.032848 5.413938 22 C 3.915463 4.550943 6.181931 4.770539 2.436321 23 C 5.075481 5.073379 2.792502 5.193764 6.529324 24 C 4.940981 5.523132 7.020981 5.352684 3.585935 25 C 5.612395 3.475132 4.082720 6.531259 6.171737 26 C 6.160039 6.702656 8.326464 6.588469 4.722508 27 C 5.225782 5.709749 7.008740 5.442067 4.126387 28 C 7.353891 7.816240 9.424181 7.674012 5.972475 29 C 6.587162 6.980085 8.277203 6.709941 5.511083 30 C 7.538243 7.937827 9.403594 7.727627 6.302780 31 C 8.918949 9.261439 10.705318 9.041627 7.719889 32 H 1.093373 2.820524 2.635029 2.149405 2.110281 33 H 2.842355 1.091646 3.462440 4.184080 2.624485 34 H 2.746385 1.088996 2.863282 4.224671 3.072186 35 H 2.167524 4.191357 3.541633 1.090540 2.755535 36 H 2.171110 4.245545 2.704471 1.092564 3.447494 37 H 2.163683 4.706011 4.018136 1.092475 2.726297 38 H 3.224457 2.424209 2.713718 3.780617 3.754823 39 H 3.754473 3.880304 2.130390 3.633510 4.938751 40 H 5.160773 5.067976 3.424295 5.641882 6.474510 41 H 5.625568 5.706121 3.422494 5.392031 7.024176 42 H 4.987894 2.864176 3.752743 6.272064 5.568968 43 H 4.950323 5.421568 7.181495 5.813794 3.495962 44 H 6.467541 4.458241 4.880702 7.254565 7.021165 45 H 6.338578 6.920432 8.607293 6.861681 4.845987 46 H 4.582740 5.062537 6.147614 4.727550 3.726325 47 H 8.289239 8.742000 10.415479 8.629900 6.866073 48 H 7.054313 7.379576 8.512980 7.064483 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630500 6.796653 0.000000 19 C 1.383864 2.783039 7.992241 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512022 4.146743 6.838810 4.231510 4.779835 22 C 6.655488 7.280578 1.367523 8.010897 8.550740 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900460 7.769709 1.475712 9.253985 9.142552 25 C 4.684212 4.172526 7.311524 5.295700 4.835365 26 C 9.124040 9.134246 2.510025 10.489320 10.501493 27 C 8.073582 7.529092 2.484007 9.380062 8.907225 28 C 10.313298 10.122980 3.780484 11.671274 11.503095 29 C 9.392350 8.694613 3.763632 10.680612 10.061096 30 C 10.434854 9.928075 4.269693 11.759586 11.305318 31 C 11.782578 11.147447 5.704861 13.092295 12.514228 32 H 2.751666 3.850946 4.310081 3.981710 4.821162 33 H 4.138222 4.472346 3.619469 5.461280 5.724320 34 H 2.923706 4.160190 4.698449 4.202711 5.157793 35 H 4.564608 3.834065 4.109979 5.586498 4.990248 36 H 3.376040 3.006297 5.356501 4.162981 3.855162 37 H 4.557569 4.631624 4.321697 5.525998 5.585395 38 H 3.997470 2.872515 4.912978 5.045493 4.186858 39 H 3.350781 1.082977 6.587294 3.865981 2.145394 40 H 2.151584 3.865424 8.647365 1.082440 3.409944 41 H 3.839248 2.163307 8.901988 3.399854 1.083114 42 H 3.413238 4.633337 7.090276 4.059824 5.146827 43 H 7.572765 8.317649 2.212349 8.917910 9.574971 44 H 5.568685 4.711564 8.037495 6.063694 5.265600 45 H 9.261987 9.535340 2.740331 10.627872 10.875427 46 H 7.296596 6.558266 2.673216 8.560916 7.928045 47 H 11.252678 11.157998 4.654811 12.618308 12.535829 48 H 9.717666 8.765319 4.630806 10.952083 10.099492 21 22 23 24 25 21 C 0.000000 22 C 6.887659 0.000000 23 C 4.793452 8.844207 0.000000 24 C 7.842683 2.537908 9.783346 0.000000 25 C 2.091263 7.715989 5.337620 8.015525 0.000000 26 C 8.968347 3.031606 11.090589 1.400527 9.218746 27 C 7.911516 3.763484 9.721499 1.400276 7.722541 28 C 9.998746 4.411698 12.189114 2.421695 10.037683 29 C 9.059250 4.946480 10.951836 2.422008 8.677724 30 C 10.040645 5.207963 12.127605 2.794165 9.793312 31 C 11.272612 6.619176 13.399296 4.229356 10.873854 32 H 4.832711 4.221126 4.846491 5.693969 5.970458 33 H 3.238992 3.841485 6.110582 4.617081 3.884518 34 H 2.644549 4.518949 5.146548 5.956954 4.136227 35 H 6.343376 4.880550 5.735454 4.918466 6.513520 36 H 6.019924 5.791783 4.337649 6.413283 6.495696 37 H 6.910560 4.657054 5.955719 5.393458 7.551913 38 H 3.704741 5.656207 5.087458 5.588544 3.184609 39 H 4.596141 7.261508 3.369174 7.389675 4.183256 40 H 4.721927 8.516114 2.161383 9.973625 6.026176 41 H 5.584345 9.420551 2.144243 9.811919 5.309293 42 H 1.080325 6.935349 4.875544 8.213277 3.150623 43 H 7.626667 1.079884 9.814450 2.942687 8.520565 44 H 3.135518 8.553121 5.900927 8.605643 1.080409 45 H 9.184069 2.744606 11.344264 2.162193 9.659238 46 H 7.221738 4.025474 8.807194 2.146568 6.913621 47 H 10.898896 5.074871 13.184650 3.404355 11.000231 48 H 9.326613 5.884773 11.093077 3.404982 8.707138 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149265 8.073751 7.527732 8.391017 33 H 5.757241 4.827869 6.831822 6.066432 6.965077 34 H 7.023123 6.362168 8.230357 7.672234 8.516985 35 H 6.212291 4.762109 7.163631 5.942671 7.048663 36 H 7.669794 6.422913 8.738828 7.661581 8.736425 37 H 6.492546 5.654600 7.606974 6.901230 7.786396 38 H 6.948022 5.177585 7.789640 6.253890 7.489186 39 H 8.782711 6.971051 9.663695 8.043909 9.336449 40 H 11.150947 10.207268 12.381632 11.535074 12.558639 41 H 11.193661 9.449164 12.122509 10.524417 11.819331 42 H 9.270609 8.448130 10.383202 9.653485 10.557806 43 H 2.929504 4.299338 4.257940 5.300046 5.282925 44 H 9.812611 8.162121 10.524265 8.998195 10.153024 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279445 3.311498 0.000000 34 H 9.881279 2.593542 1.778255 0.000000 35 H 8.298010 3.058455 4.283618 4.731033 0.000000 36 H 10.024119 2.492618 4.743879 4.530636 1.775885 37 H 9.105296 2.474386 4.898078 4.856639 1.774421 38 H 8.656176 4.034877 2.572567 3.479095 3.481421 39 H 10.486853 4.306812 4.508514 4.617311 3.519987 40 H 13.918059 4.511804 6.141406 4.678099 6.462060 41 H 12.964685 5.797136 6.571476 6.157618 5.546158 42 H 11.838016 4.756407 3.632107 2.540627 6.742257 43 H 6.622846 5.156464 4.671863 5.293200 5.938652 44 H 11.138388 6.907502 4.774781 5.187892 7.120399 45 H 4.583638 6.828263 6.011965 7.076039 6.644581 46 H 4.597385 5.589706 4.282857 5.827196 3.960495 47 H 2.675785 8.947619 7.746411 9.088389 8.163721 48 H 2.675810 8.059884 6.517174 8.175298 6.187965 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979980 4.815647 0.000000 39 H 3.152202 4.691204 2.393734 0.000000 40 H 4.970875 6.179647 6.022947 4.948343 0.000000 41 H 4.520046 6.286693 4.733833 2.493972 4.298048 42 H 6.246000 7.042916 4.522100 5.254200 4.318605 43 H 6.830371 5.623674 6.644694 8.319344 9.355847 44 H 7.183409 8.308058 3.708464 4.557879 6.825086 45 H 7.949735 6.655231 7.499999 9.294442 11.201735 46 H 5.631376 5.100102 4.219007 5.944179 9.440425 47 H 9.706777 8.492953 8.835912 10.724540 13.291409 48 H 7.931969 7.348922 6.309267 8.009166 11.863827 41 42 43 44 45 41 H 0.000000 42 H 6.042051 0.000000 43 H 10.463756 7.606391 0.000000 44 H 5.539902 4.166540 9.360681 0.000000 45 H 11.637184 9.364426 2.295310 10.334829 0.000000 46 H 8.426019 7.827603 4.765945 7.323130 4.294904 47 H 13.175535 11.236752 4.714734 11.497064 2.454855 48 H 10.459979 10.014426 6.315977 8.904397 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833758 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9419536186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8998363164 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.89D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1381 814. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3121 594. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000554 -0.000003476 -0.000002320 2 9 0.000000381 -0.000002258 -0.000000391 3 9 -0.000000320 0.000001992 0.000000459 4 8 -0.000000234 0.000001653 0.000000686 5 7 0.000000213 -0.000000907 0.000003090 6 7 0.000000092 -0.000000388 -0.000001612 7 7 0.000000006 0.000000495 0.000004144 8 7 0.000000254 -0.000000709 0.000005672 9 7 -0.000000366 0.000001919 -0.000000540 10 6 -0.000000049 0.000000173 0.000000159 11 6 0.000000025 -0.000000380 -0.000001800 12 6 0.000000270 -0.000001259 0.000001500 13 6 -0.000000122 0.000000697 0.000000205 14 6 -0.000000256 0.000001144 -0.000003067 15 6 0.000000136 -0.000001238 -0.000001791 16 6 0.000000081 -0.000000586 0.000000006 17 6 -0.000000387 0.000002405 0.000000612 18 6 0.000000233 -0.000001539 -0.000001786 19 6 0.000000064 -0.000000160 0.000000036 20 6 -0.000000517 0.000002851 0.000000680 21 6 0.000000404 -0.000001637 0.000004166 22 6 0.000000527 -0.000003208 -0.000002153 23 6 -0.000000267 0.000001582 0.000000343 24 6 0.000000104 -0.000000804 -0.000001536 25 6 0.000000011 0.000000544 0.000005601 26 6 0.000000240 -0.000001763 -0.000002040 27 6 -0.000000177 0.000000903 -0.000000800 28 6 0.000000129 -0.000001098 -0.000001729 29 6 -0.000000324 0.000001598 -0.000000549 30 6 -0.000000133 0.000000619 -0.000001033 31 6 -0.000000191 0.000001349 -0.000000802 32 1 0.000000178 -0.000001375 -0.000002152 33 1 0.000000279 -0.000001476 0.000001620 34 1 0.000000455 -0.000002562 0.000001084 35 1 -0.000000426 0.000002168 -0.000002712 36 1 -0.000000358 0.000001735 -0.000003025 37 1 -0.000000207 0.000000702 -0.000004418 38 1 -0.000000284 0.000001798 0.000001901 39 1 -0.000000593 0.000003347 0.000000778 40 1 0.000000195 -0.000001161 -0.000000195 41 1 -0.000000709 0.000004193 0.000000940 42 1 0.000000552 -0.000002832 0.000003734 43 1 0.000000704 -0.000004338 -0.000002311 44 1 -0.000000148 0.000001620 0.000006535 45 1 0.000000484 -0.000003068 -0.000002601 46 1 -0.000000289 0.000001645 -0.000000451 47 1 0.000000285 -0.000001831 -0.000002137 48 1 -0.000000500 0.000002916 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006535 RMS 0.000001802 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 0.000000025 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= -1.00D-11 DEPred=-1.45D-11 R= 6.90D-01 Trust test= 6.90D-01 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00165 0.00317 0.00360 0.00506 0.00605 Eigenvalues --- 0.00875 0.00935 0.01174 0.01460 0.01508 Eigenvalues --- 0.01709 0.01866 0.01955 0.02101 0.02103 Eigenvalues --- 0.02146 0.02161 0.02173 0.02197 0.02206 Eigenvalues --- 0.02213 0.02218 0.02231 0.02249 0.02255 Eigenvalues --- 0.02267 0.02277 0.02289 0.02322 0.02470 Eigenvalues --- 0.02512 0.02689 0.02890 0.03316 0.03918 Eigenvalues --- 0.04944 0.05137 0.05281 0.05566 0.05612 Eigenvalues --- 0.05691 0.06030 0.06431 0.06544 0.06939 Eigenvalues --- 0.07649 0.08356 0.08451 0.09314 0.12307 Eigenvalues --- 0.14591 0.15173 0.15538 0.15920 0.15979 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16028 0.16097 0.16150 0.16427 0.17090 Eigenvalues --- 0.17627 0.19399 0.20116 0.21967 0.22236 Eigenvalues --- 0.22804 0.23019 0.23334 0.23902 0.24066 Eigenvalues --- 0.24238 0.24764 0.24816 0.25016 0.25150 Eigenvalues --- 0.25330 0.25867 0.26110 0.26585 0.27405 Eigenvalues --- 0.28433 0.29157 0.29701 0.30480 0.31942 Eigenvalues --- 0.32536 0.32681 0.33732 0.34516 0.34520 Eigenvalues --- 0.34588 0.34634 0.34690 0.34887 0.35073 Eigenvalues --- 0.35432 0.35489 0.35549 0.35582 0.35659 Eigenvalues --- 0.35742 0.35803 0.36034 0.36063 0.36227 Eigenvalues --- 0.36426 0.40476 0.41399 0.42070 0.42598 Eigenvalues --- 0.42950 0.43553 0.44266 0.45818 0.46431 Eigenvalues --- 0.46560 0.46832 0.47488 0.47779 0.47924 Eigenvalues --- 0.47999 0.49099 0.50053 0.50308 0.51978 Eigenvalues --- 0.52446 0.53587 0.55094 0.56395 0.61165 Eigenvalues --- 0.64307 0.65317 1.28785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.13558892D-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: 0.76466 0.23534 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000630 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 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 -0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 -0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 -0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 -0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 -0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 -0.00000 0.00000 0.00000 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 0.00000 -0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 -0.00000 0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 0.00000 2.04551 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 2.64661 -0.00000 -0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 0.00000 -0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 -0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 -0.00000 -0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 -0.00000 0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 -0.00000 -0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 -0.00000 -0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 0.00000 1.92497 A13 1.91077 -0.00000 -0.00000 0.00000 -0.00000 1.91077 A14 1.92111 -0.00000 0.00000 -0.00000 0.00000 1.92111 A15 1.94509 -0.00000 -0.00000 0.00000 0.00000 1.94509 A16 1.96070 0.00000 0.00000 -0.00000 0.00000 1.96070 A17 1.85604 0.00000 -0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 -0.00000 -0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 -0.00000 -0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 -0.00000 0.00000 1.89680 A23 1.87802 0.00000 -0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 0.00000 -0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 -0.00000 0.00000 0.00000 1.94867 A26 1.90709 -0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 -0.00000 -0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 -0.00000 -0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 -0.00000 -0.00000 0.00000 -0.00000 1.91847 A33 1.90018 0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 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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=-1.981127D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763097 -1.701512 2.596164 2 9 0 -3.549692 -0.999421 1.766639 3 9 0 -6.991894 -0.956777 -1.398840 4 8 0 -0.814837 0.236359 -1.265758 5 7 0 -2.119020 2.019098 0.700640 6 7 0 1.555727 -1.052759 0.249880 7 7 0 -1.848830 2.725729 -0.421645 8 7 0 -3.658589 3.572138 0.623575 9 7 0 8.633003 0.990597 -1.670386 10 6 0 -1.514118 -0.222421 -0.134665 11 6 0 -0.878741 -1.580941 0.288733 12 6 0 -1.367023 0.817475 1.003916 13 6 0 -2.998758 -0.433017 -0.467689 14 6 0 -0.818929 -2.561888 -0.886689 15 6 0 0.489454 -1.408522 0.897777 16 6 0 -3.943050 -0.805873 0.487410 17 6 0 -3.470914 -0.247669 -1.767040 18 6 0 2.658961 -0.984347 1.074869 19 6 0 -5.286158 -0.988152 0.208279 20 6 0 -4.810084 -0.419949 -2.100250 21 6 0 -3.203585 2.529746 1.300545 22 6 0 2.417502 -1.300514 2.383248 23 6 0 -5.695429 -0.787286 -1.100560 24 6 0 3.953998 -0.574000 0.498483 25 6 0 -2.799156 3.644566 -0.421952 26 6 0 5.152192 -0.726540 1.207382 27 6 0 3.990392 -0.017018 -0.785737 28 6 0 6.357599 -0.323768 0.655623 29 6 0 5.190407 0.387255 -1.349056 30 6 0 6.379632 0.236259 -0.627190 31 6 0 7.625814 0.653158 -1.204249 32 1 0 -1.530273 -1.997732 1.061556 33 1 0 -0.312849 1.081524 1.107287 34 1 0 -1.734959 0.429348 1.952543 35 1 0 -0.160242 -2.178856 -1.666878 36 1 0 -1.815060 -2.714627 -1.308697 37 1 0 -0.436411 -3.527132 -0.546855 38 1 0 -1.012601 1.183190 -1.366195 39 1 0 -2.758080 0.032981 -2.532509 40 1 0 -5.983073 -1.274442 0.985468 41 1 0 -5.164000 -0.273633 -3.113399 42 1 0 -3.612898 2.120620 2.212784 43 1 0 3.102410 -1.307348 3.218116 44 1 0 -2.866824 4.390545 -1.200553 45 1 0 5.152725 -1.174196 2.194919 46 1 0 3.064090 0.097062 -1.336045 47 1 0 7.280623 -0.446662 1.210511 48 1 0 5.210051 0.820168 -2.342736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447606 0.000000 3 F 8.755260 4.676626 0.000000 4 O 4.599964 4.266382 6.292640 0.000000 5 N 5.073712 3.506370 6.083464 2.957326 0.000000 6 N 2.560116 5.326228 8.705706 3.094924 4.810743 7 N 5.960687 4.643087 6.400536 2.824647 1.353460 8 N 7.159176 4.713555 5.975965 4.773252 2.188183 9 N 9.348065 12.813718 15.748124 9.486531 11.058281 10 C 3.851084 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107467 6.372450 2.392301 3.829913 12 C 3.663054 2.940562 6.368703 2.407079 1.449611 13 C 5.014760 2.369928 4.133583 2.419605 2.855135 14 C 3.920883 4.115644 6.398764 2.823809 5.019491 15 C 1.745062 4.151745 7.838947 3.014580 4.311795 16 C 5.234198 1.352264 3.588337 3.734376 3.369423 17 C 6.251245 3.613616 3.610499 2.745963 3.613210 18 C 2.534357 6.247091 9.962881 4.363018 5.655956 19 C 6.542504 2.333222 2.343790 4.864661 4.395080 20 C 7.399936 4.108187 2.353817 4.133899 4.586476 21 C 5.942789 3.576598 5.813244 4.189470 1.340495 22 C 1.715573 6.006520 10.146876 5.111286 5.867796 23 C 7.497609 3.587481 1.341089 4.989521 4.889868 24 C 3.981632 7.621979 11.115705 5.148885 6.606555 25 C 7.097832 5.188434 6.301247 4.033039 2.089245 26 C 4.705682 8.724106 12.422730 6.530623 7.788828 27 C 4.968924 8.020761 11.039459 4.835788 6.609085 28 C 6.079665 9.992261 13.521482 7.446428 8.794551 29 C 6.287192 9.381885 12.256319 6.007717 7.764786 30 C 6.759470 10.288285 13.446802 7.222752 8.784574 31 C 8.190513 11.681145 14.707384 8.451160 10.022784 32 H 2.775304 2.360470 6.080004 3.304452 4.075758 33 H 3.334622 3.904130 7.419231 2.568588 2.075250 34 H 3.345908 2.317153 6.386585 3.352810 2.059628 35 H 4.387932 4.966737 6.945271 2.534296 5.202381 36 H 4.787613 3.925375 5.467886 3.116184 5.151502 37 H 3.827568 4.629697 7.092740 3.850180 5.928581 38 H 5.212956 4.584242 6.350785 0.972465 2.488918 39 H 6.458362 4.491678 4.493329 2.328565 3.847896 40 H 6.948924 2.570448 2.608363 5.836198 5.085217 41 H 8.352750 5.191101 2.597613 4.752798 5.392162 42 H 5.822801 3.152411 5.825102 4.845601 2.128041 43 H 2.452463 6.815575 11.105591 6.150852 6.683283 44 H 8.043914 6.190498 6.756431 4.633807 3.130097 45 H 4.439357 8.714702 12.667049 7.041147 8.081354 46 H 4.898133 7.387221 10.111247 3.882063 5.891259 47 H 6.780326 10.858662 14.518046 8.493226 9.731045 48 H 7.108235 9.845352 12.366727 6.148169 8.025886 6 7 8 9 10 6 N 0.000000 7 N 5.130196 0.000000 8 N 6.979857 2.254800 0.000000 9 N 7.612526 10.697609 12.767531 0.000000 10 C 3.203323 2.980936 4.424067 10.334114 0.000000 11 C 2.491409 4.471365 5.864631 10.046105 1.558379 12 C 3.550889 2.430184 3.603346 10.352892 1.548996 13 C 4.652130 3.361864 4.203273 11.780111 1.536037 14 C 3.034510 5.407019 6.926099 10.127850 2.553808 15 C 1.297412 4.929551 6.487559 8.869534 2.546973 16 C 5.509439 4.205276 4.389355 12.885670 2.574316 17 C 5.475696 3.644494 4.510120 12.167475 2.548399 18 C 1.379280 6.026972 7.802350 6.864838 4.411132 19 C 6.842316 5.099504 4.859804 14.184070 3.864225 20 C 6.815211 4.634872 4.968091 13.523720 3.842647 21 C 6.048908 2.199934 1.323592 12.300415 3.533915 22 C 2.314152 6.502280 7.984865 7.766182 4.791639 23 C 7.380611 5.253430 5.111354 14.449551 4.328439 24 C 2.458194 6.738520 8.669347 5.389345 5.515865 25 C 6.440591 1.321886 1.355359 11.802389 4.085027 26 C 3.736013 7.974095 9.820862 4.831785 6.818718 27 C 2.841277 6.461558 8.565928 4.832362 5.546685 28 C 4.873811 8.820737 10.747238 3.509321 7.911937 29 C 4.223877 7.475253 9.609344 3.509806 6.840841 30 C 5.069603 8.599261 10.651684 2.595181 7.922389 31 C 6.470750 9.730205 11.798269 1.159990 9.243863 32 H 3.327940 4.961093 5.978713 10.940100 2.140779 33 H 2.963424 2.720346 4.198942 9.367603 2.164663 34 H 3.990528 3.305011 3.917095 10.997056 2.197729 35 H 2.808310 5.334499 7.110453 9.347010 2.829893 36 H 4.068558 5.512301 6.830497 11.091506 2.771282 37 H 3.275045 6.411620 7.883652 10.194433 3.500352 38 H 3.769281 1.992706 4.082586 9.652321 1.934924 39 H 5.246851 3.540250 4.826740 11.463728 2.713360 40 H 7.577845 5.922272 5.387349 15.027097 4.725781 41 H 7.554694 5.218435 5.569668 13.929747 4.711382 42 H 6.374795 3.227741 2.152807 12.896436 3.924951 43 H 3.356706 7.350397 8.732247 7.730813 5.807800 44 H 7.161862 2.101101 2.150378 12.001100 4.923961 45 H 4.091005 8.430752 10.130946 5.633760 7.125983 46 H 2.472328 5.646485 7.817332 5.650043 4.743982 47 H 5.836489 9.801780 11.668830 3.492021 8.899845 48 H 4.856294 7.559732 9.748082 3.492521 7.153811 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075599 0.000000 15 C 1.507521 2.900489 3.870882 2.495283 0.000000 16 C 3.167047 3.088357 1.393887 3.838212 4.492068 17 C 3.566956 3.638555 1.394847 3.628175 4.912570 18 C 3.672774 4.411365 5.890095 4.293258 2.217667 19 C 4.447830 4.387817 2.448940 4.861248 5.831793 20 C 4.744533 4.798097 2.438510 4.689345 6.168512 21 C 4.829742 2.528403 3.456381 6.032853 5.413937 22 C 3.915463 4.550942 6.181930 4.770539 2.436321 23 C 5.075480 5.073379 2.792502 5.193766 6.529323 24 C 4.940981 5.523126 7.020981 5.352684 3.585935 25 C 5.612395 3.475132 4.082721 6.531260 6.171737 26 C 6.160038 6.702652 8.326464 6.588469 4.722508 27 C 5.225782 5.709740 7.008739 5.442070 4.126387 28 C 7.353891 7.816235 9.424180 7.674012 5.972475 29 C 6.587162 6.980076 8.277202 6.709944 5.511083 30 C 7.538243 7.937820 9.403593 7.727629 6.302780 31 C 8.918949 9.261432 10.705318 9.041629 7.719889 32 H 1.093373 2.820525 2.635027 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184079 2.624484 34 H 2.746386 1.088996 2.863281 4.224671 3.072184 35 H 2.167524 4.191356 3.541635 1.090540 2.755535 36 H 2.171110 4.245546 2.704473 1.092564 3.447494 37 H 2.163683 4.706011 4.018138 1.092475 2.726297 38 H 3.224458 2.424209 2.713717 3.780615 3.754826 39 H 3.754472 3.880305 2.130390 3.633507 4.938752 40 H 5.160774 5.067975 3.424295 5.641886 6.474509 41 H 5.625566 5.706123 3.422494 5.392030 7.024176 42 H 4.987899 2.864176 3.752755 6.272072 5.568966 43 H 4.950324 5.421567 7.181494 5.813793 3.495962 44 H 6.467541 4.458241 4.880702 7.254565 7.021166 45 H 6.338578 6.920430 8.607293 6.861679 4.845986 46 H 4.582740 5.062526 6.147613 4.727554 3.726325 47 H 8.289239 8.741996 10.415479 8.629900 6.866073 48 H 7.054313 7.379565 8.512979 7.064487 6.144268 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630498 6.796654 0.000000 19 C 1.383863 2.783039 7.992240 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512030 4.146754 6.838803 4.231520 4.779848 22 C 6.655486 7.280578 1.367523 8.010895 8.550740 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900459 7.769710 1.475712 9.253983 9.142553 25 C 4.684211 4.172530 7.311522 5.295700 4.835369 26 C 9.124038 9.134247 2.510025 10.489318 10.501494 27 C 8.073580 7.529093 2.484007 9.380061 8.907226 28 C 10.313297 10.122982 3.780484 11.671272 11.503097 29 C 9.392348 8.694615 3.763632 10.680611 10.061098 30 C 10.434852 9.928076 4.269693 11.759585 11.305320 31 C 11.782576 11.147448 5.704861 13.092294 12.514230 32 H 2.751666 3.850943 4.310081 3.981709 4.821160 33 H 4.138221 4.472347 3.619465 5.461280 5.724321 34 H 2.923705 4.160190 4.698444 4.202710 5.157793 35 H 4.564611 3.834067 4.109979 5.586502 4.990250 36 H 3.376045 3.006296 5.356502 4.162986 3.855162 37 H 4.557572 4.631623 4.321697 5.526001 5.585395 38 H 3.997468 2.872514 4.912981 5.045491 4.186857 39 H 3.350781 1.082977 6.587295 3.865980 2.145394 40 H 2.151584 3.865424 8.647363 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413251 4.633352 7.090267 4.059840 5.146845 43 H 7.572763 8.317649 2.212349 8.917907 9.574970 44 H 5.568684 4.711566 8.037494 6.063692 5.265602 45 H 9.261985 9.535340 2.740331 10.627870 10.875428 46 H 7.296594 6.558267 2.673216 8.560914 7.928047 47 H 11.252677 11.157999 4.654811 12.618306 12.535831 48 H 9.717663 8.765321 4.630806 10.952082 10.099495 21 22 23 24 25 21 C 0.000000 22 C 6.887653 0.000000 23 C 4.793464 8.844206 0.000000 24 C 7.842674 2.537908 9.783346 0.000000 25 C 2.091263 7.715989 5.337622 8.015521 0.000000 26 C 8.968338 3.031606 11.090589 1.400527 9.218743 27 C 7.911503 3.763483 9.721499 1.400276 7.722532 28 C 9.998735 4.411698 12.189114 2.421695 10.037679 29 C 9.059236 4.946480 10.951836 2.422008 8.677714 30 C 10.040632 5.207963 12.127605 2.794165 9.793305 31 C 11.272598 6.619176 13.399297 4.229356 10.873846 32 H 4.832716 4.221126 4.846489 5.693969 5.970459 33 H 3.238990 3.841484 6.110582 4.617075 3.884518 34 H 2.644548 4.518946 5.146548 5.956948 4.136226 35 H 6.343380 4.880550 5.735458 4.918467 6.513520 36 H 6.019933 5.791783 4.337652 6.413283 6.495698 37 H 6.910565 4.657054 5.955720 5.393460 7.551914 38 H 3.704744 5.656211 5.087456 5.588546 3.184610 39 H 4.596152 7.261510 3.369174 7.389677 4.183262 40 H 4.721935 8.516110 2.161383 9.973622 6.026175 41 H 5.584359 9.420552 2.144243 9.811921 5.309299 42 H 1.080325 6.935341 4.875562 8.213265 3.150623 43 H 7.626660 1.079884 9.814448 2.942687 8.520565 44 H 3.135518 8.553122 5.900927 8.605640 1.080409 45 H 9.184063 2.744606 11.344264 2.162193 9.659239 46 H 7.221724 4.025473 8.807195 2.146568 6.913610 47 H 10.898886 5.074871 13.184650 3.404355 11.000228 48 H 9.326597 5.884772 11.093079 3.404982 8.707125 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149265 8.073751 7.527732 8.391017 33 H 5.757237 4.827858 6.831816 6.066421 6.965069 34 H 7.023119 6.362159 8.230351 7.672225 8.516977 35 H 6.212290 4.762112 7.163631 5.942674 7.048665 36 H 7.669794 6.422916 8.738828 7.661584 8.736426 37 H 6.492546 5.654604 7.606975 6.901234 7.786399 38 H 6.948025 5.177584 7.789642 6.253889 7.489187 39 H 8.782714 6.971054 9.663698 8.043912 9.336452 40 H 11.150945 10.207266 12.381630 11.535073 12.558637 41 H 11.193663 9.449167 12.122511 10.524420 11.819334 42 H 9.270597 8.448115 10.383188 9.653468 10.557790 43 H 2.929505 4.299338 4.257941 5.300045 5.282924 44 H 9.812611 8.162114 10.524263 8.998187 10.153019 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279437 3.311499 0.000000 34 H 9.881271 2.593544 1.778255 0.000000 35 H 8.298012 3.058455 4.283615 4.731033 0.000000 36 H 10.024120 2.492618 4.743878 4.530638 1.775885 37 H 9.105299 2.474386 4.898077 4.856640 1.774421 38 H 8.656176 4.034876 2.572568 3.479095 3.481419 39 H 10.486857 4.306809 4.508516 4.617312 3.519986 40 H 13.918057 4.511803 6.141405 4.678098 6.462064 41 H 12.964688 5.797132 6.571477 6.157619 5.546160 42 H 11.837999 4.756414 3.632103 2.540626 6.742263 43 H 6.622846 5.156464 4.671863 5.293196 5.938652 44 H 11.138382 6.907502 4.774782 5.187891 7.120398 45 H 4.583639 6.828263 6.011964 7.076036 6.644579 46 H 4.597385 5.589707 4.282844 5.827186 3.960501 47 H 2.675785 8.947619 7.746407 9.088384 8.163720 48 H 2.675810 8.059884 6.517161 8.175288 6.187970 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979978 4.815646 0.000000 39 H 3.152198 4.691201 2.393734 0.000000 40 H 4.970881 6.179651 6.022945 4.948342 0.000000 41 H 4.520044 6.286692 4.733832 2.493972 4.298048 42 H 6.246012 7.042924 4.522103 5.254213 4.318620 43 H 6.830371 5.623673 6.644698 8.319346 9.355843 44 H 7.183409 8.308058 3.708464 4.557883 6.825084 45 H 7.949734 6.655229 7.500004 9.294444 11.201732 46 H 5.631380 5.100109 4.219004 5.944181 9.440424 47 H 9.706777 8.492953 8.835915 10.724542 13.291407 48 H 7.931972 7.348928 6.309264 8.009169 11.863825 41 42 43 44 45 41 H 0.000000 42 H 6.042069 0.000000 43 H 10.463756 7.606380 0.000000 44 H 5.539906 4.166540 9.360683 0.000000 45 H 11.637185 9.364416 2.295311 10.334832 0.000000 46 H 8.426023 7.827589 4.765944 7.323121 4.294904 47 H 13.175537 11.236738 4.714735 11.497064 2.454856 48 H 10.459983 10.014408 6.315976 8.904386 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833756 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9419423344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8998250503 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 2574. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3416 3122. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 3.76D-15 for 3447 3026. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 3 cycles NFock= 3 Conv=0.26D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003427 -0.000002295 2 9 0.000000376 -0.000002258 -0.000000387 3 9 -0.000000340 0.000001997 0.000000458 4 8 -0.000000301 0.000001621 0.000000602 5 7 0.000000203 -0.000000911 0.000003352 6 7 -0.000000032 -0.000000422 -0.000001623 7 7 0.000000071 0.000000672 0.000004174 8 7 0.000000207 -0.000000852 0.000005586 9 7 -0.000000316 0.000001922 -0.000000580 10 6 -0.000000027 0.000000186 0.000000170 11 6 0.000000040 -0.000000401 -0.000001744 12 6 0.000000280 -0.000001314 0.000001518 13 6 -0.000000119 0.000000649 0.000000205 14 6 -0.000000270 0.000001163 -0.000003062 15 6 0.000000212 -0.000001209 -0.000001863 16 6 0.000000116 -0.000000561 -0.000000066 17 6 -0.000000372 0.000002386 0.000000626 18 6 0.000000175 -0.000001521 -0.000001794 19 6 0.000000047 -0.000000177 0.000000042 20 6 -0.000000474 0.000002870 0.000000655 21 6 0.000000353 -0.000001671 0.000004126 22 6 0.000000519 -0.000003253 -0.000002087 23 6 -0.000000287 0.000001552 0.000000391 24 6 0.000000128 -0.000000791 -0.000001540 25 6 -0.000000011 0.000000664 0.000005536 26 6 0.000000327 -0.000001753 -0.000001994 27 6 -0.000000163 0.000000914 -0.000000874 28 6 0.000000153 -0.000001032 -0.000001844 29 6 -0.000000196 0.000001578 -0.000000515 30 6 -0.000000083 0.000000627 -0.000001058 31 6 -0.000000406 0.000001290 -0.000000679 32 1 0.000000203 -0.000001384 -0.000002164 33 1 0.000000292 -0.000001480 0.000001614 34 1 0.000000467 -0.000002534 0.000001062 35 1 -0.000000436 0.000002158 -0.000002703 36 1 -0.000000365 0.000001733 -0.000003033 37 1 -0.000000213 0.000000696 -0.000004416 38 1 -0.000000265 0.000001786 0.000001894 39 1 -0.000000564 0.000003392 0.000000796 40 1 0.000000196 -0.000001174 -0.000000193 41 1 -0.000000718 0.000004208 0.000000933 42 1 0.000000560 -0.000002855 0.000003691 43 1 0.000000716 -0.000004347 -0.000002306 44 1 -0.000000134 0.000001625 0.000006544 45 1 0.000000467 -0.000003052 -0.000002587 46 1 -0.000000307 0.000001630 -0.000000454 47 1 0.000000254 -0.000001820 -0.000002130 48 1 -0.000000514 0.000002882 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006544 RMS 0.000001801 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 0.000000048 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= -3.73D-11 DEPred=-1.98D-12 R= 1.88D+01 Trust test= 1.88D+01 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00177 0.00316 0.00329 0.00543 0.00606 Eigenvalues --- 0.00885 0.00927 0.01216 0.01465 0.01502 Eigenvalues --- 0.01700 0.01859 0.01957 0.02100 0.02103 Eigenvalues --- 0.02148 0.02162 0.02175 0.02197 0.02206 Eigenvalues --- 0.02212 0.02217 0.02230 0.02248 0.02255 Eigenvalues --- 0.02267 0.02277 0.02289 0.02323 0.02475 Eigenvalues --- 0.02514 0.02687 0.02856 0.03297 0.03914 Eigenvalues --- 0.04944 0.05213 0.05285 0.05569 0.05612 Eigenvalues --- 0.05694 0.06009 0.06438 0.06535 0.06981 Eigenvalues --- 0.07639 0.08327 0.08489 0.09311 0.12347 Eigenvalues --- 0.14542 0.15291 0.15582 0.15916 0.15984 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16008 Eigenvalues --- 0.16028 0.16094 0.16153 0.16435 0.17082 Eigenvalues --- 0.17576 0.19477 0.20269 0.21977 0.22215 Eigenvalues --- 0.22818 0.22961 0.23303 0.23893 0.24041 Eigenvalues --- 0.24203 0.24740 0.24837 0.25013 0.25240 Eigenvalues --- 0.25410 0.25858 0.26171 0.26576 0.27398 Eigenvalues --- 0.28503 0.29098 0.29700 0.30540 0.31920 Eigenvalues --- 0.32524 0.32779 0.33836 0.34514 0.34520 Eigenvalues --- 0.34584 0.34661 0.34773 0.34896 0.35069 Eigenvalues --- 0.35442 0.35489 0.35551 0.35583 0.35655 Eigenvalues --- 0.35735 0.35808 0.36033 0.36065 0.36236 Eigenvalues --- 0.36495 0.40416 0.41413 0.42075 0.42612 Eigenvalues --- 0.42942 0.43556 0.44292 0.45864 0.46534 Eigenvalues --- 0.46573 0.46843 0.47521 0.47783 0.47921 Eigenvalues --- 0.47999 0.49134 0.50063 0.50093 0.52061 Eigenvalues --- 0.52444 0.53592 0.55097 0.56406 0.61250 Eigenvalues --- 0.64568 0.65498 1.28826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-5.71251484D-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= 1.76677344D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004279 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 -0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 -0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 -0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 -0.00000 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-3.13064 D102 0.02405 -0.00000 0.00000 -0.00000 -0.00000 0.02404 D103 0.00933 -0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11917 0.00000 0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13695 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 3.12347 -0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01142 -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 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.554153D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763104 -1.701480 2.596175 2 9 0 -3.549705 -0.999453 1.766625 3 9 0 -6.991877 -0.956780 -1.398885 4 8 0 -0.814828 0.236389 -1.265729 5 7 0 -2.119043 2.019099 0.700675 6 7 0 1.555732 -1.052751 0.249883 7 7 0 -1.848830 2.725754 -0.421590 8 7 0 -3.658647 3.572103 0.623581 9 7 0 8.633014 0.990535 -1.670430 10 6 0 -1.514118 -0.222408 -0.134647 11 6 0 -0.878736 -1.580927 0.288743 12 6 0 -1.367042 0.817478 1.003947 13 6 0 -2.998753 -0.433009 -0.467688 14 6 0 -0.818922 -2.561869 -0.886683 15 6 0 0.489459 -1.408506 0.897786 16 6 0 -3.943051 -0.805888 0.487395 17 6 0 -3.470899 -0.247641 -1.767040 18 6 0 2.658968 -0.984334 1.074870 19 6 0 -5.286155 -0.988171 0.208249 20 6 0 -4.810065 -0.419925 -2.100266 21 6 0 -3.203642 2.529711 1.300549 22 6 0 2.417510 -1.300487 2.383253 23 6 0 -5.695416 -0.787286 -1.100591 24 6 0 3.954006 -0.573999 0.498477 25 6 0 -2.799179 3.644568 -0.421916 26 6 0 5.152196 -0.726495 1.207393 27 6 0 3.990406 -0.017077 -0.785769 28 6 0 6.357604 -0.323738 0.655624 29 6 0 5.190422 0.387179 -1.349098 30 6 0 6.379642 0.236227 -0.627216 31 6 0 7.625825 0.653110 -1.204285 32 1 0 -1.530265 -1.997723 1.061566 33 1 0 -0.312870 1.081533 1.107332 34 1 0 -1.734985 0.429338 1.952566 35 1 0 -0.160236 -2.178832 -1.666871 36 1 0 -1.815052 -2.714609 -1.308690 37 1 0 -0.436401 -3.527113 -0.546853 38 1 0 -1.012592 1.183221 -1.366155 39 1 0 -2.758060 0.033027 -2.532498 40 1 0 -5.983076 -1.274480 0.985426 41 1 0 -5.163972 -0.273593 -3.113416 42 1 0 -3.612977 2.120562 2.212768 43 1 0 3.102418 -1.307318 3.218121 44 1 0 -2.866837 4.390559 -1.200507 45 1 0 5.152726 -1.174103 2.194951 46 1 0 3.064107 0.096969 -1.336090 47 1 0 7.280624 -0.446598 1.210525 48 1 0 5.210069 0.820046 -2.342798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755274 4.676625 0.000000 4 O 4.599947 4.266383 6.292640 0.000000 5 N 5.073697 3.506380 6.083463 2.957326 0.000000 6 N 2.560116 5.326240 8.705704 3.094918 4.810764 7 N 5.960663 4.643105 6.400554 2.824654 1.353460 8 N 7.159168 4.713550 5.975916 4.773237 2.188183 9 N 9.348066 12.813744 15.748111 9.486530 11.058337 10 C 3.851076 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107461 6.372452 2.392301 3.829913 12 C 3.663040 2.940567 6.368702 2.407080 1.449611 13 C 5.014763 2.369928 4.133583 2.419605 2.855135 14 C 3.920890 4.115624 6.398753 2.823817 5.019491 15 C 1.745062 4.151753 7.838951 3.014571 4.311799 16 C 5.234209 1.352264 3.588337 3.734376 3.369428 17 C 6.251246 3.613616 3.610499 2.745962 3.613204 18 C 2.534357 6.247108 9.962883 4.363007 5.655972 19 C 6.542518 2.333222 2.343790 4.864661 4.395083 20 C 7.399943 4.108187 2.353817 4.133898 4.586470 21 C 5.942786 3.576589 5.813200 4.189456 1.340496 22 C 1.715573 6.006538 10.146885 5.111269 5.867796 23 C 7.497620 3.587481 1.341089 4.989521 4.889867 24 C 3.981633 7.622000 11.115703 5.148877 6.606585 25 C 7.097814 5.188442 6.301237 4.033033 2.089245 26 C 4.705682 8.724123 12.422730 6.530609 7.788836 27 C 4.968926 8.020788 11.039451 4.835792 6.609152 28 C 6.079666 9.992281 13.521479 7.446417 8.794570 29 C 6.287195 9.381913 12.256309 6.007721 7.764857 30 C 6.759471 10.288309 13.446794 7.222749 8.784621 31 C 8.190514 11.681170 14.707373 8.451157 10.022836 32 H 2.775307 2.360463 6.080015 3.304453 4.075753 33 H 3.334596 3.904135 7.419230 2.568589 2.075250 34 H 3.345903 2.317159 6.386585 3.352811 2.059629 35 H 4.387936 4.966721 6.945253 2.534304 5.202386 36 H 4.787619 3.925345 5.467871 3.116196 5.151499 37 H 3.827581 4.629676 7.092731 3.850186 5.928581 38 H 5.212932 4.584247 6.350789 0.972465 2.488918 39 H 6.458359 4.491678 4.493329 2.328564 3.847886 40 H 6.948942 2.570449 2.608362 5.836198 5.085223 41 H 8.352756 5.191101 2.597614 4.752797 5.392153 42 H 5.822807 3.152387 5.825036 4.845584 2.128041 43 H 2.452462 6.815596 11.105603 6.150834 6.683280 44 H 8.043892 6.190509 6.756430 4.633802 3.130097 45 H 4.439356 8.714715 12.667055 7.041129 8.081338 46 H 4.898136 7.387251 10.111238 3.882077 5.891352 47 H 6.780326 10.858679 14.518044 8.493213 9.731051 48 H 7.108238 9.845383 12.366712 6.148180 8.025979 6 7 8 9 10 6 N 0.000000 7 N 5.130206 0.000000 8 N 6.979877 2.254801 0.000000 9 N 7.612525 10.697647 12.767612 0.000000 10 C 3.203329 2.980943 4.424051 10.334125 0.000000 11 C 2.491409 4.471370 5.864618 10.046102 1.558379 12 C 3.550912 2.430183 3.603345 10.352939 1.548997 13 C 4.652131 3.361879 4.203244 11.780113 1.536037 14 C 3.034502 5.407031 6.926078 10.127829 2.553808 15 C 1.297412 4.929549 6.487561 8.869533 2.546972 16 C 5.509444 4.205295 4.389333 12.885681 2.574316 17 C 5.475692 3.644505 4.510074 12.167461 2.548398 18 C 1.379280 6.026972 7.802374 6.864839 4.411135 19 C 6.842319 5.099523 4.859773 14.184075 3.864226 20 C 6.815207 4.634885 4.968037 13.523702 3.842647 21 C 6.048932 2.199934 1.323592 12.300496 3.533899 22 C 2.314152 6.502263 7.984878 7.766184 4.791636 23 C 7.380610 5.253447 5.111308 14.449542 4.328439 24 C 2.458194 6.738531 8.669389 5.389345 5.515871 25 C 6.440603 1.321886 1.355359 11.802445 4.085022 26 C 3.736016 7.974082 9.820883 4.831785 6.818718 27 C 2.841272 6.461612 8.566008 4.832362 5.546701 28 C 4.873813 8.820734 10.747274 3.509321 7.911940 29 C 4.223873 7.475311 9.609434 3.509805 6.840858 30 C 5.069602 8.599289 10.651751 2.595181 7.922399 31 C 6.470749 9.730239 11.798344 1.159990 9.243874 32 H 3.327940 4.961095 5.978696 10.940098 2.140778 33 H 2.963454 2.720338 4.198950 9.367661 2.164664 34 H 3.990556 3.305012 3.917097 10.997111 2.197730 35 H 2.808301 5.334513 7.110436 9.346986 2.829894 36 H 4.068552 5.512316 6.830466 11.091485 2.771282 37 H 3.275034 6.411629 7.883632 10.194403 3.500352 38 H 3.769276 1.992713 4.082574 9.652328 1.934924 39 H 5.246843 3.540255 4.826691 11.463706 2.713361 40 H 7.577851 5.922293 5.387325 15.027107 4.725781 41 H 7.554687 5.218445 5.569607 13.929718 4.711382 42 H 6.374824 3.227741 2.152807 12.896529 3.924930 43 H 3.356706 7.350375 8.732261 7.730818 5.807795 44 H 7.161869 2.101101 2.150378 12.001148 4.923958 45 H 4.091012 8.430715 10.130941 5.633759 7.125978 46 H 2.472318 5.646571 7.817434 5.650042 4.744007 47 H 5.836492 9.801763 11.668853 3.492021 8.899845 48 H 4.856289 7.559816 9.748197 3.492520 7.153833 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526732 2.528223 0.000000 14 C 1.532140 3.910870 3.075592 0.000000 15 C 1.507521 2.900495 3.870883 2.495283 0.000000 16 C 3.167045 3.088360 1.393887 3.838196 4.492073 17 C 3.566960 3.638552 1.394847 3.628176 4.912570 18 C 3.672774 4.411384 5.890097 4.293253 2.217667 19 C 4.447829 4.387819 2.448940 4.861232 5.831798 20 C 4.744538 4.798094 2.438510 4.689343 6.168514 21 C 4.829729 2.528402 3.456350 6.032833 5.413942 22 C 3.915463 4.550944 6.181932 4.770540 2.436321 23 C 5.075482 5.073379 2.792502 5.193756 6.529326 24 C 4.940980 5.523156 7.020983 5.352675 3.585935 25 C 5.612391 3.475131 4.082715 6.531255 6.171734 26 C 6.160042 6.702664 8.326464 6.588475 4.722511 27 C 5.225777 5.709799 7.008745 5.442038 4.126385 28 C 7.353893 7.816256 9.424181 7.674012 5.972477 29 C 6.587157 6.980136 8.277208 6.709912 5.511081 30 C 7.538241 7.937862 9.403596 7.727612 6.302779 31 C 8.918947 9.261477 10.705320 9.041610 7.719888 32 H 1.093373 2.820517 2.635034 2.149406 2.110282 33 H 2.842355 1.091646 3.462440 4.184084 2.624487 34 H 2.746385 1.088996 2.863282 4.224669 3.072195 35 H 2.167524 4.191362 3.541625 1.090540 2.755534 36 H 2.171110 4.245544 2.704464 1.092564 3.447494 37 H 2.163682 4.706011 4.018133 1.092475 2.726296 38 H 3.224457 2.424209 2.713720 3.780622 3.754815 39 H 3.754478 3.880301 2.130390 3.633518 4.938749 40 H 5.160772 5.067978 3.424296 5.641866 6.474516 41 H 5.625572 5.706119 3.422494 5.392032 7.024176 42 H 4.987881 2.864175 3.752711 6.272041 5.568974 43 H 4.950323 5.421567 7.181496 5.813795 3.495962 44 H 6.467538 4.458240 4.880700 7.254564 7.021161 45 H 6.338585 6.920423 8.607292 6.861701 4.845992 46 H 4.582731 5.062606 6.147622 4.727504 3.726320 47 H 8.289243 8.742007 10.415478 8.629907 6.866076 48 H 7.054305 7.379640 8.512987 7.064443 6.144264 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630507 6.796649 0.000000 19 C 1.383863 2.783039 7.992248 0.000000 20 C 2.756205 1.390715 8.135508 2.424625 0.000000 21 C 3.512004 4.146711 6.838833 4.231487 4.779800 22 C 6.655498 7.280575 1.367523 8.010908 8.550741 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900469 7.769703 1.475712 9.253991 9.142545 25 C 4.684213 4.172512 7.311530 5.295700 4.835351 26 C 9.124047 9.134239 2.510026 10.489325 10.501487 27 C 8.073593 7.529085 2.484007 9.380068 8.907214 28 C 10.313306 10.122972 3.780485 11.671279 11.503087 29 C 9.392361 8.694604 3.763633 10.680617 10.061084 30 C 10.434863 9.928065 4.269694 11.759591 11.305306 31 C 11.782587 11.147436 5.704861 13.092299 12.514214 32 H 2.751669 3.850955 4.310082 3.981715 4.821173 33 H 4.138224 4.472344 3.619486 5.461281 5.724318 34 H 2.923708 4.160188 4.698472 4.202712 5.157791 35 H 4.564595 3.834060 4.109973 5.586483 4.990239 36 H 3.376021 3.006300 5.356497 4.162961 3.855161 37 H 4.557557 4.631627 4.321691 5.525986 5.585396 38 H 3.997473 2.872516 4.912968 5.045496 4.186859 39 H 3.350781 1.082977 6.587285 3.865980 2.145394 40 H 2.151584 3.865424 8.647376 1.082440 3.409943 41 H 3.839248 2.163307 8.901982 3.399854 1.083114 42 H 3.413205 4.633298 7.090308 4.059784 5.146781 43 H 7.572776 8.317646 2.212349 8.917922 9.574972 44 H 5.568690 4.711555 8.037495 6.063698 5.265592 45 H 9.261992 9.535335 2.740333 10.627878 10.875425 46 H 7.296610 6.558260 2.673216 8.560922 7.928034 47 H 11.252684 11.157990 4.654812 12.618312 12.535821 48 H 9.717678 8.765310 4.630806 10.952087 10.099477 21 22 23 24 25 21 C 0.000000 22 C 6.887672 0.000000 23 C 4.793420 8.844213 0.000000 24 C 7.842720 2.537909 9.783345 0.000000 25 C 2.091263 7.715982 5.337613 8.015543 0.000000 26 C 8.968366 3.031604 11.090589 1.400527 9.218742 27 C 7.911585 3.763488 9.721495 1.400276 7.722596 28 C 9.998776 4.411698 12.189112 2.421696 10.037690 29 C 9.059325 4.946484 10.951830 2.422008 8.677786 30 C 10.040701 5.207965 12.127600 2.794166 9.793349 31 C 11.272674 6.619178 13.399289 4.229356 10.873897 32 H 4.832697 4.221128 4.846500 5.693969 5.970453 33 H 3.238999 3.841480 6.110582 4.617112 3.884518 34 H 2.644551 4.518960 5.146548 5.956985 4.136227 35 H 6.343365 4.880550 5.735441 4.918456 6.513518 36 H 6.019901 5.791784 4.337638 6.413275 6.495691 37 H 6.910545 4.657058 5.955713 5.393446 7.551909 38 H 3.704733 5.656189 5.087461 5.588540 3.184605 39 H 4.596110 7.261501 3.369173 7.389663 4.183237 40 H 4.721909 8.516128 2.161382 9.973635 6.026180 41 H 5.584308 9.420549 2.144243 9.811908 5.309275 42 H 1.080325 6.935374 4.875498 8.213323 3.150622 43 H 7.626681 1.079884 9.814458 2.942689 8.520557 44 H 3.135517 8.553108 5.900925 8.605653 1.080409 45 H 9.184067 2.744601 11.344267 2.162193 9.659212 46 H 7.221826 4.025479 8.807190 2.146568 6.913703 47 H 10.898916 5.074869 13.184648 3.404355 11.000224 48 H 9.326707 5.884777 11.093070 3.404982 8.707225 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719991 3.720293 2.453952 2.454155 1.435191 32 H 6.803865 6.149261 8.073753 7.527728 8.391016 33 H 5.757250 4.827935 6.831841 6.066498 6.965121 34 H 7.023140 6.362221 8.230381 7.672289 8.517026 35 H 6.212295 4.762074 7.163630 5.942637 7.048645 36 H 7.669799 6.422886 8.738827 7.661553 8.736410 37 H 6.492554 5.654560 7.606974 6.901189 7.786374 38 H 6.948006 5.177601 7.789629 6.253907 7.489189 39 H 8.782699 6.971037 9.663681 8.043893 9.336433 40 H 11.150957 10.207278 12.381642 11.535084 12.558648 41 H 11.193652 9.449147 12.122495 10.524396 11.819312 42 H 9.270640 8.448204 10.383245 9.653565 10.557871 43 H 2.929501 4.299346 4.257940 5.300054 5.282929 44 H 9.812599 8.162171 10.524264 8.998252 10.153053 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797703 0.000000 33 H 8.279492 3.311489 0.000000 34 H 9.881323 2.593534 1.778254 0.000000 35 H 8.297989 3.058455 4.283629 4.731037 0.000000 36 H 10.024100 2.492618 4.743881 4.530630 1.775885 37 H 9.105271 2.474385 4.898081 4.856636 1.774421 38 H 8.656181 4.034876 2.572565 3.479095 3.481428 39 H 10.486836 4.306823 4.508512 4.617309 3.519988 40 H 13.918068 4.511807 6.141408 4.678102 6.462043 41 H 12.964662 5.797148 6.571474 6.157616 5.546152 42 H 11.838088 4.756387 3.632117 2.540629 6.742240 43 H 6.622851 5.156466 4.671855 5.293210 5.938652 44 H 11.138424 6.907499 4.774779 5.187892 7.120398 45 H 4.583637 6.828271 6.011950 7.076039 6.644600 46 H 4.597384 5.589700 4.282948 5.827264 3.960438 47 H 2.675785 8.947623 7.746418 9.088405 8.163728 48 H 2.675810 8.059877 6.517256 8.175364 6.187917 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979990 4.815651 0.000000 39 H 3.152217 4.691213 2.393733 0.000000 40 H 4.970852 6.179631 6.022951 4.948342 0.000000 41 H 4.520051 6.286698 4.733833 2.493972 4.298048 42 H 6.245965 7.042895 4.522090 5.254163 4.318570 43 H 6.830373 5.623678 6.644673 8.319335 9.355865 44 H 7.183409 8.308056 3.708460 4.557863 6.825094 45 H 7.949754 6.655260 7.499974 9.294432 11.201746 46 H 5.631333 5.100041 4.219043 5.944166 9.440436 47 H 9.706784 8.492963 8.835895 10.724526 13.291419 48 H 7.931929 7.348866 6.309298 8.009149 11.863836 41 42 43 44 45 41 H 0.000000 42 H 6.042003 0.000000 43 H 10.463754 7.606419 0.000000 44 H 5.539888 4.166540 9.360666 0.000000 45 H 11.637179 9.364436 2.295296 10.334794 0.000000 46 H 8.426001 7.827692 4.765955 7.323208 4.294905 47 H 13.175522 11.236785 4.714731 11.497048 2.454855 48 H 10.459954 10.014522 6.315987 8.904482 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off 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 0.0627194 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9418566279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8997392811 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 4.00D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1330 231. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000478 -0.000003419 -0.000002344 2 9 0.000000384 -0.000002276 -0.000000285 3 9 -0.000000409 0.000001991 0.000000421 4 8 -0.000000320 0.000001720 0.000000724 5 7 -0.000000132 -0.000000874 0.000003001 6 7 -0.000000009 -0.000000536 -0.000001446 7 7 -0.000000085 0.000000368 0.000004009 8 7 0.000000490 -0.000000750 0.000005642 9 7 -0.000000546 0.000001859 -0.000000458 10 6 -0.000000010 0.000000076 0.000000272 11 6 0.000000041 -0.000000348 -0.000001882 12 6 0.000000383 -0.000001308 0.000001393 13 6 -0.000000158 0.000000713 0.000000262 14 6 -0.000000285 0.000001175 -0.000003068 15 6 0.000000234 -0.000001157 -0.000001854 16 6 0.000000334 -0.000000513 -0.000000029 17 6 -0.000000431 0.000002466 0.000000554 18 6 0.000000332 -0.000001403 -0.000001690 19 6 -0.000000250 -0.000000155 -0.000000204 20 6 -0.000000470 0.000002828 0.000000666 21 6 0.000000564 -0.000001635 0.000004305 22 6 0.000000568 -0.000003270 -0.000002229 23 6 -0.000000093 0.000001563 0.000000558 24 6 0.000000136 -0.000000876 -0.000001569 25 6 0.000000038 0.000000594 0.000005625 26 6 0.000000186 -0.000001700 -0.000002154 27 6 -0.000000188 0.000000898 -0.000000743 28 6 -0.000000012 -0.000001105 -0.000001831 29 6 -0.000000300 0.000001557 -0.000000448 30 6 -0.000000153 0.000000610 -0.000000978 31 6 0.000000102 0.000001453 -0.000000953 32 1 0.000000169 -0.000001457 -0.000002097 33 1 0.000000295 -0.000001422 0.000001640 34 1 0.000000402 -0.000002556 0.000001084 35 1 -0.000000438 0.000002165 -0.000002692 36 1 -0.000000385 0.000001707 -0.000003051 37 1 -0.000000176 0.000000692 -0.000004459 38 1 -0.000000218 0.000001832 0.000001898 39 1 -0.000000622 0.000003322 0.000000763 40 1 0.000000251 -0.000001158 -0.000000167 41 1 -0.000000696 0.000004192 0.000000965 42 1 0.000000473 -0.000002829 0.000003754 43 1 0.000000725 -0.000004323 -0.000002329 44 1 -0.000000186 0.000001628 0.000006539 45 1 0.000000480 -0.000003114 -0.000002538 46 1 -0.000000304 0.000001664 -0.000000454 47 1 0.000000308 -0.000001841 -0.000002124 48 1 -0.000000497 0.000002953 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006539 RMS 0.000001804 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 0.000000073 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= 5.14D-11 DEPred=-2.55D-11 R=-2.01D+00 Trust test=-2.01D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00185 0.00316 0.00370 0.00508 0.00606 Eigenvalues --- 0.00880 0.00938 0.01171 0.01465 0.01508 Eigenvalues --- 0.01707 0.01862 0.01958 0.02101 0.02103 Eigenvalues --- 0.02147 0.02161 0.02173 0.02197 0.02206 Eigenvalues --- 0.02213 0.02220 0.02229 0.02248 0.02256 Eigenvalues --- 0.02267 0.02278 0.02289 0.02322 0.02469 Eigenvalues --- 0.02512 0.02683 0.02867 0.03311 0.03916 Eigenvalues --- 0.04948 0.05195 0.05286 0.05562 0.05612 Eigenvalues --- 0.05693 0.06027 0.06458 0.06544 0.06952 Eigenvalues --- 0.07652 0.08345 0.08427 0.09312 0.12323 Eigenvalues --- 0.14679 0.15159 0.15476 0.15934 0.15977 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16032 0.16099 0.16155 0.16435 0.17102 Eigenvalues --- 0.17569 0.19495 0.20143 0.21985 0.22209 Eigenvalues --- 0.22839 0.23054 0.23319 0.23916 0.24022 Eigenvalues --- 0.24218 0.24758 0.24828 0.25012 0.25204 Eigenvalues --- 0.25445 0.25869 0.26130 0.26582 0.27415 Eigenvalues --- 0.28473 0.29093 0.29711 0.30560 0.31921 Eigenvalues --- 0.32537 0.32786 0.33631 0.34514 0.34523 Eigenvalues --- 0.34581 0.34627 0.34690 0.34876 0.35098 Eigenvalues --- 0.35428 0.35490 0.35550 0.35584 0.35662 Eigenvalues --- 0.35745 0.35807 0.36036 0.36062 0.36218 Eigenvalues --- 0.36403 0.40459 0.41393 0.42091 0.42613 Eigenvalues --- 0.42966 0.43546 0.44329 0.45950 0.46284 Eigenvalues --- 0.46558 0.46828 0.47509 0.47787 0.47924 Eigenvalues --- 0.48005 0.49185 0.50084 0.50283 0.52050 Eigenvalues --- 0.52455 0.53596 0.55091 0.56392 0.61166 Eigenvalues --- 0.64377 0.65287 1.28782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.03865999D-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= 1.84540211D-03 Quartic linear search produced a step of -0.84262. Iteration 1 RMS(Cart)= 0.00004273 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 3.29769 -0.00000 -0.00000 0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 -0.00000 0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 0.00000 -0.00000 2.45175 R11 2.60646 0.00000 -0.00000 0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 -0.00000 0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 -0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 -0.00000 0.00000 2.89532 R20 2.84880 0.00000 0.00000 -0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 -0.00000 0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 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 2.64661 -0.00000 -0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 -0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 -0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 -0.00000 0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 0.00000 -0.00000 0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 -0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 -0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 -0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90167 -0.00000 -0.00000 0.00000 0.00000 1.90167 A11 1.92928 0.00000 0.00000 -0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 0.00000 1.92497 A13 1.91077 -0.00000 -0.00000 -0.00000 -0.00000 1.91077 A14 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 -0.00000 -0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 0.00000 0.00000 -0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 -0.00000 0.00000 1.85604 A18 1.92595 0.00000 0.00000 -0.00000 0.00000 1.92595 A19 1.89807 0.00000 -0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 -0.00000 0.00000 -0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 0.00000 -0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 -0.00000 0.00000 0.00000 1.90042 A25 1.94867 0.00000 -0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 -0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 -0.00000 -0.00000 0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 -0.00000 0.00000 2.10705 A29 2.03143 0.00000 0.00000 -0.00000 0.00000 2.03143 A30 1.92576 -0.00000 -0.00000 0.00000 -0.00000 1.92576 A31 1.92862 0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91847 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 -0.00000 -0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 -0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 0.00000 -0.00000 0.00000 1.89217 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 -0.00000 -0.00000 0.00000 -0.00000 2.11334 A38 2.18401 0.00000 0.00000 -0.00000 0.00000 2.18401 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 -0.00000 0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06015 0.00000 -0.00000 -0.00000 -0.00000 2.06015 A44 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A45 2.00376 -0.00000 0.00000 0.00000 0.00000 2.00376 A46 2.07385 0.00000 0.00000 0.00000 0.00000 2.07385 A47 2.20549 -0.00000 -0.00000 -0.00000 -0.00000 2.20548 A48 2.04653 0.00000 -0.00000 -0.00000 -0.00000 2.04653 A49 2.11168 -0.00000 -0.00000 -0.00000 -0.00000 2.11168 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06630 0.00000 -0.00000 0.00000 0.00000 2.06630 A52 2.12003 -0.00000 0.00000 0.00000 0.00000 2.12003 A53 2.09686 -0.00000 -0.00000 -0.00000 -0.00000 2.09686 A54 1.92756 -0.00000 -0.00000 0.00000 -0.00000 1.92756 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21416 -0.00000 -0.00000 -0.00000 -0.00000 2.21416 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A59 2.25126 -0.00000 -0.00000 -0.00000 -0.00000 2.25126 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08399 -0.00000 -0.00000 -0.00000 -0.00000 2.08398 A62 2.13095 0.00000 0.00000 0.00000 0.00000 2.13095 A63 2.12093 -0.00000 -0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 0.00000 0.00000 -0.00000 0.00000 2.08475 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00264 -0.00000 -0.00000 -0.00000 -0.00000 2.00264 A67 2.12366 0.00000 0.00000 -0.00000 0.00000 2.12366 A68 2.15687 -0.00000 -0.00000 0.00000 -0.00000 2.15687 A69 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 -0.00000 -0.00000 -0.00000 -0.00000 2.10180 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10749 -0.00000 -0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A74 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A75 2.08853 0.00000 0.00000 -0.00000 0.00000 2.08853 A76 2.09904 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0.00000 -3.13407 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 -0.92102 -0.00000 0.00001 -0.00000 0.00001 -0.92101 D31 1.25063 0.00000 0.00001 -0.00000 0.00001 1.25064 D32 -2.98690 -0.00000 0.00001 -0.00000 0.00001 -2.98689 D33 -2.99182 0.00000 0.00001 -0.00000 0.00001 -2.99181 D34 -0.82018 0.00000 0.00001 -0.00000 0.00001 -0.82017 D35 1.22548 0.00000 0.00001 -0.00000 0.00001 1.22549 D36 1.17501 0.00000 0.00001 -0.00000 0.00001 1.17502 D37 -2.93654 0.00000 0.00001 -0.00000 0.00001 -2.93653 D38 -0.89088 0.00000 0.00001 -0.00000 0.00001 -0.89087 D39 1.23023 -0.00000 0.00000 -0.00000 -0.00000 1.23023 D40 -0.85392 0.00000 -0.00000 -0.00000 -0.00000 -0.85392 D41 -2.96110 0.00000 -0.00000 -0.00000 -0.00000 -2.96111 D42 -2.99817 -0.00000 0.00000 -0.00000 -0.00000 -2.99817 D43 1.20087 0.00000 0.00000 -0.00000 -0.00000 1.20087 D44 -0.90632 -0.00000 -0.00000 -0.00000 -0.00000 -0.90632 D45 -0.88798 -0.00000 0.00000 -0.00000 -0.00000 -0.88798 D46 -2.97212 0.00000 0.00000 -0.00000 -0.00000 -2.97212 D47 1.20388 0.00000 -0.00000 -0.00000 -0.00000 1.20387 D48 -3.07140 0.00000 0.00001 -0.00000 0.00000 -3.07140 D49 0.06378 0.00000 0.00001 -0.00000 0.00000 0.06378 D50 1.14893 0.00000 0.00001 -0.00000 0.00000 1.14893 D51 -1.99908 0.00000 0.00001 -0.00000 0.00000 -1.99908 D52 -0.96976 -0.00000 0.00000 -0.00000 0.00000 -0.96976 D53 2.16541 -0.00000 0.00001 -0.00000 0.00000 2.16542 D54 1.11856 -0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98381 -0.00000 -0.00000 -0.00000 -0.00000 -0.98381 D56 -3.07151 -0.00000 -0.00000 -0.00000 -0.00000 -3.07152 D57 -1.07249 -0.00000 -0.00000 -0.00000 -0.00000 -1.07249 D58 3.10833 -0.00000 -0.00000 -0.00000 -0.00000 3.10833 D59 1.02063 -0.00000 -0.00000 -0.00000 -0.00000 1.02062 D60 -3.12412 0.00000 -0.00000 -0.00000 -0.00000 -3.12413 D61 1.05669 0.00000 -0.00000 -0.00000 -0.00000 1.05669 D62 -1.03101 0.00000 -0.00000 -0.00000 -0.00000 -1.03101 D63 1.93001 0.00000 0.00001 0.00000 0.00001 1.93002 D64 -1.22220 0.00000 0.00001 -0.00000 0.00001 -1.22219 D65 -2.17099 0.00000 0.00001 -0.00000 0.00001 -2.17098 D66 0.95998 0.00000 0.00001 -0.00000 0.00001 0.95999 D67 -0.10474 0.00000 0.00001 0.00000 0.00001 -0.10473 D68 3.02623 0.00000 0.00001 -0.00000 0.00001 3.02624 D69 -0.00450 0.00000 -0.00000 -0.00000 -0.00000 -0.00450 D70 3.13090 0.00000 0.00000 -0.00000 0.00000 3.13090 D71 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D72 -0.00453 0.00000 -0.00000 0.00000 -0.00000 -0.00453 D73 -3.13281 -0.00000 -0.00000 0.00000 -0.00000 -3.13281 D74 0.01622 0.00000 -0.00000 0.00000 -0.00000 0.01622 D75 0.00276 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13139 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 3.13449 -0.00000 -0.00000 0.00000 0.00000 3.13449 D84 -0.00675 -0.00000 -0.00000 0.00000 -0.00000 -0.00675 D85 0.00302 -0.00000 -0.00000 0.00000 -0.00000 0.00302 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12333 D87 3.13045 -0.00000 -0.00000 0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92639 0.00000 0.00003 0.00002 0.00005 -2.92633 D90 0.21683 0.00000 0.00003 0.00002 0.00006 0.21689 D91 0.22988 0.00000 0.00003 0.00002 0.00006 0.22994 D92 -2.91008 0.00000 0.00004 0.00002 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 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14072 0.00000 0.00000 -0.00000 0.00000 3.14072 D97 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13966 D98 -0.00228 -0.00000 -0.00000 0.00000 -0.00000 -0.00228 D99 -0.00228 -0.00000 -0.00000 0.00000 0.00000 -0.00228 D100 3.13897 -0.00000 -0.00000 0.00000 -0.00000 3.13897 D101 -3.13064 0.00000 0.00000 -0.00000 0.00000 -3.13064 D102 0.02404 0.00000 0.00000 0.00000 0.00000 0.02405 D103 0.00933 -0.00000 0.00000 0.00000 0.00000 0.00933 D104 -3.11917 0.00000 0.00000 0.00000 0.00000 -3.11917 D105 3.13281 -0.00000 -0.00000 0.00000 -0.00000 3.13281 D106 -0.00623 -0.00000 -0.00000 0.00000 -0.00000 -0.00623 D107 -0.00719 -0.00000 -0.00000 -0.00000 -0.00000 -0.00719 D108 3.13695 0.00000 -0.00000 -0.00000 -0.00000 3.13695 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 3.12347 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 -0.00000 -0.00000 0.00000 0.00000 3.14001 D116 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 -0.00000 0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 -0.00000 0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 -0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-4.432219D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763101 -1.701496 2.596173 2 9 0 -3.549695 -0.999434 1.766635 3 9 0 -6.991888 -0.956785 -1.398853 4 8 0 -0.814835 0.236364 -1.265750 5 7 0 -2.119030 2.019100 0.700643 6 7 0 1.555728 -1.052754 0.249884 7 7 0 -1.848827 2.725736 -0.421636 8 7 0 -3.658605 3.572133 0.623563 9 7 0 8.633006 0.990577 -1.670401 10 6 0 -1.514118 -0.222418 -0.134659 11 6 0 -0.878739 -1.580935 0.288741 12 6 0 -1.367032 0.817479 1.003923 13 6 0 -2.998756 -0.433018 -0.467688 14 6 0 -0.818926 -2.561886 -0.886678 15 6 0 0.489456 -1.408514 0.897784 16 6 0 -3.943050 -0.805881 0.487406 17 6 0 -3.470910 -0.247664 -1.767039 18 6 0 2.658963 -0.984340 1.074872 19 6 0 -5.286156 -0.988164 0.208271 20 6 0 -4.810079 -0.419947 -2.100254 21 6 0 -3.203605 2.529741 1.300535 22 6 0 2.417506 -1.300500 2.383252 23 6 0 -5.695424 -0.787293 -1.100569 24 6 0 3.954000 -0.573997 0.498483 25 6 0 -2.799158 3.644568 -0.421953 26 6 0 5.152197 -0.726555 1.207373 27 6 0 3.990392 -0.017004 -0.785732 28 6 0 6.357605 -0.323788 0.655610 29 6 0 5.190407 0.387264 -1.349055 30 6 0 6.379634 0.236250 -0.627198 31 6 0 7.625817 0.653143 -1.204261 32 1 0 -1.530270 -1.997726 1.061566 33 1 0 -0.312859 1.081530 1.107303 34 1 0 -1.734974 0.429350 1.952548 35 1 0 -0.160241 -2.178853 -1.666869 36 1 0 -1.815057 -2.714627 -1.308685 37 1 0 -0.436406 -3.527127 -0.546843 38 1 0 -1.012597 1.183196 -1.366186 39 1 0 -2.758075 0.032993 -2.532504 40 1 0 -5.983073 -1.274460 0.985457 41 1 0 -5.163992 -0.273627 -3.113403 42 1 0 -3.612928 2.120609 2.212767 43 1 0 3.102415 -1.307331 3.218120 44 1 0 -2.866819 4.390550 -1.200552 45 1 0 5.152732 -1.174223 2.194905 46 1 0 3.064087 0.097090 -1.336034 47 1 0 7.280631 -0.446696 1.210491 48 1 0 5.210048 0.820187 -2.342731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447610 0.000000 3 F 8.755265 4.676626 0.000000 4 O 4.599959 4.266383 6.292640 0.000000 5 N 5.073711 3.506379 6.083463 2.957325 0.000000 6 N 2.560116 5.326230 8.705705 3.094921 4.810750 7 N 5.960681 4.643100 6.400547 2.824649 1.353460 8 N 7.159178 4.713566 5.975956 4.773247 2.188183 9 N 9.348064 12.813726 15.748120 9.486531 11.058299 10 C 3.851083 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107462 6.372451 2.392301 3.829913 12 C 3.663053 2.940565 6.368701 2.407080 1.449611 13 C 5.014762 2.369928 4.133583 2.419605 2.855135 14 C 3.920884 4.115632 6.398760 2.823812 5.019490 15 C 1.745062 4.151745 7.838948 3.014577 4.311797 16 C 5.234202 1.352264 3.588337 3.734376 3.369427 17 C 6.251247 3.613616 3.610499 2.745962 3.613205 18 C 2.534357 6.247096 9.962881 4.363015 5.655963 19 C 6.542509 2.333222 2.343790 4.864661 4.395083 20 C 7.399940 4.108187 2.353817 4.133898 4.586471 21 C 5.942793 3.576605 5.813231 4.189465 1.340495 22 C 1.715573 6.006526 10.146880 5.111281 5.867800 23 C 7.497613 3.587480 1.341089 4.989521 4.889867 24 C 3.981632 7.621985 11.115704 5.148882 6.606566 25 C 7.097828 5.188447 6.301252 4.033037 2.089245 26 C 4.705682 8.724115 12.422731 6.530622 7.788847 27 C 4.968924 8.020764 11.039456 4.835784 6.609089 28 C 6.079666 9.992270 13.521482 7.446427 8.794571 29 C 6.287192 9.381889 12.256315 6.007715 7.764793 30 C 6.759470 10.288292 13.446799 7.222751 8.784589 31 C 8.190513 11.681152 14.707381 8.451159 10.022801 32 H 2.775305 2.360463 6.080007 3.304452 4.075756 33 H 3.334614 3.904131 7.419231 2.568591 2.075250 34 H 3.345913 2.317154 6.386580 3.352811 2.059628 35 H 4.387933 4.966728 6.945264 2.534298 5.202382 36 H 4.787613 3.925360 5.467880 3.116190 5.151501 37 H 3.827570 4.629685 7.092737 3.850182 5.928581 38 H 5.212949 4.584246 6.350788 0.972465 2.488917 39 H 6.458363 4.491678 4.493329 2.328564 3.847888 40 H 6.948929 2.570448 2.608363 5.836198 5.085222 41 H 8.352754 5.191101 2.597613 4.752798 5.392155 42 H 5.822810 3.152412 5.825078 4.845595 2.128041 43 H 2.452463 6.815583 11.105596 6.150847 6.683286 44 H 8.043908 6.190513 6.756443 4.633805 3.130097 45 H 4.439358 8.714712 12.667051 7.041146 8.081376 46 H 4.898132 7.387221 10.111243 3.882057 5.891253 47 H 6.780327 10.858673 14.518046 8.493227 9.731069 48 H 7.108234 9.845355 12.366721 6.148166 8.025889 6 7 8 9 10 6 N 0.000000 7 N 5.130197 0.000000 8 N 6.979862 2.254800 0.000000 9 N 7.612526 10.697617 12.767552 0.000000 10 C 3.203324 2.980939 4.424064 10.334117 0.000000 11 C 2.491409 4.471367 5.864629 10.046104 1.558379 12 C 3.550897 2.430184 3.603346 10.352909 1.548996 13 C 4.652130 3.361872 4.203268 11.780111 1.536037 14 C 3.034508 5.407024 6.926094 10.127844 2.553808 15 C 1.297412 4.929549 6.487561 8.869533 2.546973 16 C 5.509439 4.205288 4.389357 12.885673 2.574316 17 C 5.475695 3.644499 4.510106 12.167471 2.548399 18 C 1.379280 6.026970 7.802358 6.864838 4.411133 19 C 6.842316 5.099516 4.859804 14.184072 3.864226 20 C 6.815210 4.634878 4.968075 13.523715 3.842647 21 C 6.048916 2.199934 1.323592 12.300440 3.533911 22 C 2.314152 6.502275 7.984872 7.766181 4.791640 23 C 7.380610 5.253440 5.111346 14.449548 4.328439 24 C 2.458194 6.738521 8.669359 5.389345 5.515867 25 C 6.440592 1.321886 1.355359 11.802401 4.085027 26 C 3.736011 7.974103 9.820885 4.831785 6.818722 27 C 2.841279 6.461552 8.565930 4.832362 5.546685 28 C 4.873810 8.820747 10.747264 3.509321 7.911942 29 C 4.223878 7.475250 9.609351 3.509806 6.840842 30 C 5.069603 8.599266 10.651702 2.595181 7.922392 31 C 6.470750 9.730212 11.798289 1.159990 9.243867 32 H 3.327940 4.961094 5.978710 10.940099 2.140779 33 H 2.963435 2.720343 4.198943 9.367625 2.164664 34 H 3.990541 3.305011 3.917096 10.997078 2.197728 35 H 2.808308 5.334503 7.110448 9.347004 2.829892 36 H 4.068557 5.512309 6.830490 11.091501 2.771282 37 H 3.275042 6.411623 7.883648 10.194423 3.500352 38 H 3.769277 1.992707 4.082582 9.652321 1.934924 39 H 5.246849 3.540249 4.826720 11.463721 2.713360 40 H 7.577845 5.922286 5.387354 15.027099 4.725781 41 H 7.554693 5.218439 5.569647 13.929738 4.711382 42 H 6.374806 3.227741 2.152807 12.896467 3.924945 43 H 3.356706 7.350391 8.732255 7.730812 5.807800 44 H 7.161860 2.101101 2.150378 12.001106 4.923962 45 H 4.091002 8.430764 10.130975 5.633760 7.125987 46 H 2.472331 5.646470 7.817322 5.650042 4.743980 47 H 5.836487 9.801794 11.668862 3.492021 8.899850 48 H 4.856296 7.559725 9.748083 3.492520 7.153812 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900492 3.870882 2.495283 0.000000 16 C 3.167045 3.088358 1.393887 3.838203 4.492069 17 C 3.566959 3.638552 1.394847 3.628178 4.912571 18 C 3.672774 4.411374 5.890096 4.293256 2.217667 19 C 4.447828 4.387818 2.448940 4.861240 5.831794 20 C 4.744536 4.798094 2.438510 4.689345 6.168513 21 C 4.829739 2.528403 3.456373 6.032848 5.413941 22 C 3.915464 4.550946 6.181932 4.770538 2.436321 23 C 5.075481 5.073378 2.792502 5.193762 6.529324 24 C 4.940980 5.523138 7.020981 5.352681 3.585935 25 C 5.612395 3.475132 4.082725 6.531260 6.171736 26 C 6.160036 6.702670 8.326466 6.588460 4.722507 27 C 5.225783 5.709747 7.008738 5.442072 4.126388 28 C 7.353889 7.816254 9.424183 7.674004 5.972474 29 C 6.587164 6.980086 8.277201 6.709945 5.511084 30 C 7.538242 7.937835 9.403594 7.727624 6.302779 31 C 8.918949 9.261448 10.705318 9.041624 7.719888 32 H 1.093373 2.820522 2.635029 2.149405 2.110281 33 H 2.842355 1.091646 3.462440 4.184082 2.624485 34 H 2.746386 1.088996 2.863278 4.224670 3.072191 35 H 2.167524 4.191358 3.541630 1.090540 2.755535 36 H 2.171110 4.245545 2.704470 1.092564 3.447494 37 H 2.163683 4.706011 4.018136 1.092475 2.726296 38 H 3.224457 2.424209 2.713719 3.780618 3.754821 39 H 3.754476 3.880302 2.130390 3.633515 4.938752 40 H 5.160771 5.067976 3.424295 5.641876 6.474510 41 H 5.625570 5.706119 3.422494 5.392034 7.024177 42 H 4.987895 2.864176 3.752740 6.272063 5.568972 43 H 4.950324 5.421571 7.181496 5.813793 3.495962 44 H 6.467542 4.458241 4.880708 7.254567 7.021164 45 H 6.338574 6.920450 8.607296 6.861667 4.845984 46 H 4.582744 5.062526 6.147610 4.727564 3.726327 47 H 8.289237 8.742018 10.415482 8.629888 6.866072 48 H 7.054316 7.379572 8.512977 7.064491 6.144269 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630501 6.796653 0.000000 19 C 1.383864 2.783039 7.992242 0.000000 20 C 2.756205 1.390714 8.135511 2.424625 0.000000 21 C 3.512027 4.146738 6.838815 4.231514 4.779831 22 C 6.655490 7.280579 1.367523 8.010900 8.550742 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900461 7.769708 1.475712 9.253985 9.142551 25 C 4.684221 4.172527 7.311523 5.295710 4.835368 26 C 9.124043 9.134246 2.510025 10.489322 10.501492 27 C 8.073580 7.529089 2.484007 9.380060 8.907222 28 C 10.313301 10.122980 3.780484 11.671276 11.503094 29 C 9.392349 8.694610 3.763632 10.680611 10.061093 30 C 10.434855 9.928073 4.269693 11.759586 11.305316 31 C 11.782579 11.147445 5.704861 13.092295 12.514225 32 H 2.751664 3.850949 4.310082 3.981709 4.821165 33 H 4.138222 4.472346 3.619474 5.461280 5.724320 34 H 2.923702 4.160186 4.698459 4.202706 5.157788 35 H 4.564602 3.834065 4.109978 5.586492 4.990247 36 H 3.376033 3.006301 5.356500 4.162975 3.855164 37 H 4.557565 4.631627 4.321694 5.525994 5.585397 38 H 3.997472 2.872515 4.912976 5.045495 4.186859 39 H 3.350781 1.082977 6.587293 3.865981 2.145394 40 H 2.151584 3.865424 8.647366 1.082440 3.409944 41 H 3.839248 2.163307 8.901988 3.399854 1.083114 42 H 3.413239 4.633330 7.090285 4.059823 5.146819 43 H 7.572768 8.317650 2.212348 8.917913 9.574972 44 H 5.568696 4.711567 8.037491 6.063707 5.265606 45 H 9.261991 9.535340 2.740331 10.627875 10.875427 46 H 7.296592 6.558262 2.673216 8.560912 7.928041 47 H 11.252683 11.157998 4.654811 12.618311 12.535829 48 H 9.717663 8.765316 4.630805 10.952080 10.099488 21 22 23 24 25 21 C 0.000000 22 C 6.887664 0.000000 23 C 4.793451 8.844209 0.000000 24 C 7.842690 2.537908 9.783346 0.000000 25 C 2.091263 7.715988 5.337628 8.015525 0.000000 26 C 8.968365 3.031607 11.090590 1.400527 9.218757 27 C 7.911511 3.763482 9.721497 1.400276 7.722527 28 C 9.998764 4.411699 12.189114 2.421695 10.037694 29 C 9.059248 4.946478 10.951833 2.422008 8.677713 30 C 10.040654 5.207963 12.127603 2.794165 9.793314 31 C 11.272622 6.619175 13.399294 4.229356 10.873856 32 H 4.832712 4.221127 4.846492 5.693969 5.970459 33 H 3.238992 3.841485 6.110581 4.617089 3.884517 34 H 2.644549 4.518958 5.146543 5.956965 4.136226 35 H 6.343375 4.880550 5.735450 4.918464 6.513520 36 H 6.019924 5.791783 4.337647 6.413281 6.495699 37 H 6.910560 4.657053 5.955718 5.393454 7.551914 38 H 3.704739 5.656204 5.087460 5.588542 3.184608 39 H 4.596133 7.261509 3.369174 7.389673 4.183252 40 H 4.721934 8.516116 2.161383 9.973626 6.026189 41 H 5.584339 9.420552 2.144243 9.811917 5.309294 42 H 1.080325 6.935359 4.875539 8.213287 3.150623 43 H 7.626672 1.079884 9.814453 2.942686 8.520563 44 H 3.135518 8.553117 5.900937 8.605639 1.080409 45 H 9.184095 2.744610 11.344265 2.162193 9.659257 46 H 7.221720 4.025471 8.807191 2.146568 6.913594 47 H 10.898921 5.074873 13.184651 3.404355 11.000248 48 H 9.326603 5.884770 11.093074 3.404982 8.707118 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803860 6.149266 8.073750 7.527733 8.391017 33 H 5.757258 4.827869 6.831839 6.066435 6.965088 34 H 7.023143 6.362171 8.230376 7.672239 8.516997 35 H 6.212281 4.762116 7.163623 5.942676 7.048660 36 H 7.669786 6.422919 8.738819 7.661585 8.736422 37 H 6.492532 5.654606 7.606961 6.901234 7.786390 38 H 6.948025 5.177577 7.789643 6.253884 7.489186 39 H 8.782710 6.971048 9.663694 8.043906 9.336447 40 H 11.150950 10.207267 12.381635 11.535073 12.558639 41 H 11.193660 9.449161 12.122507 10.524413 11.819328 42 H 9.270631 8.448128 10.383224 9.653485 10.557818 43 H 2.929507 4.299335 4.257942 5.300043 5.282924 44 H 9.812619 8.162104 10.524273 8.998180 10.153022 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279457 3.311494 0.000000 34 H 9.881292 2.593539 1.778255 0.000000 35 H 8.298007 3.058455 4.283622 4.731034 0.000000 36 H 10.024115 2.492617 4.743880 4.530633 1.775885 37 H 9.105290 2.474386 4.898079 4.856639 1.774421 38 H 8.656176 4.034876 2.572569 3.479095 3.481422 39 H 10.486850 4.306816 4.508515 4.617307 3.519989 40 H 13.918060 4.511802 6.141405 4.678095 6.462053 41 H 12.964681 5.797139 6.571476 6.157613 5.546158 42 H 11.838029 4.756407 3.632107 2.540627 6.742255 43 H 6.622845 5.156466 4.671862 5.293209 5.938652 44 H 11.138386 6.907504 4.774780 5.187891 7.120399 45 H 4.583638 6.828260 6.011986 7.076064 6.644567 46 H 4.597384 5.589710 4.282846 5.827190 3.960512 47 H 2.675785 8.947617 7.746432 9.088412 8.163709 48 H 2.675810 8.059886 6.517172 8.175298 6.187975 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979984 4.815648 0.000000 39 H 3.152210 4.691210 2.393733 0.000000 40 H 4.970867 6.179641 6.022949 4.948343 0.000000 41 H 4.520050 6.286698 4.733834 2.493972 4.298048 42 H 6.245997 7.042916 4.522098 5.254191 4.318608 43 H 6.830371 5.623673 6.644690 8.319344 9.355851 44 H 7.183414 8.308060 3.708462 4.557876 6.825102 45 H 7.949721 6.655209 7.500005 9.294441 11.201739 46 H 5.631389 5.100120 4.218991 5.944175 9.440422 47 H 9.706765 8.492935 8.835918 10.724538 13.291413 48 H 7.931977 7.348932 6.309258 8.009162 11.863824 41 42 43 44 45 41 H 0.000000 42 H 6.042041 0.000000 43 H 10.463757 7.606401 0.000000 44 H 5.539905 4.166540 9.360676 0.000000 45 H 11.637182 9.364456 2.295319 10.334845 0.000000 46 H 8.426016 7.827589 4.765940 7.323100 4.294904 47 H 13.175532 11.236781 4.714738 11.497079 2.454856 48 H 10.459975 10.014419 6.315973 8.904373 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833756 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9417322622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8996149693 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. 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 3.55D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2292 1676. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 3 cycles NFock= 3 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 0.000000543 -0.000003435 -0.000002304 2 9 0.000000385 -0.000002241 -0.000000353 3 9 -0.000000300 0.000001994 0.000000478 4 8 -0.000000265 0.000001671 0.000000704 5 7 0.000000376 -0.000000834 0.000003228 6 7 0.000000171 -0.000000388 -0.000001612 7 7 -0.000000078 0.000000538 0.000004073 8 7 0.000000317 -0.000000761 0.000005626 9 7 -0.000000350 0.000001937 -0.000000540 10 6 -0.000000034 0.000000144 0.000000158 11 6 0.000000015 -0.000000361 -0.000001826 12 6 0.000000185 -0.000001340 0.000001472 13 6 -0.000000114 0.000000688 0.000000141 14 6 -0.000000279 0.000001154 -0.000003093 15 6 0.000000087 -0.000001236 -0.000001753 16 6 0.000000047 -0.000000604 0.000000015 17 6 -0.000000385 0.000002414 0.000000617 18 6 0.000000246 -0.000001490 -0.000001733 19 6 0.000000068 -0.000000141 0.000000051 20 6 -0.000000513 0.000002833 0.000000691 21 6 0.000000288 -0.000001636 0.000004159 22 6 0.000000559 -0.000003280 -0.000002251 23 6 -0.000000291 0.000001596 0.000000286 24 6 0.000000081 -0.000000818 -0.000001556 25 6 0.000000015 0.000000568 0.000005581 26 6 0.000000214 -0.000001735 -0.000002047 27 6 -0.000000158 0.000000861 -0.000000805 28 6 0.000000118 -0.000001106 -0.000001778 29 6 -0.000000331 0.000001604 -0.000000500 30 6 -0.000000070 0.000000652 -0.000001051 31 6 -0.000000259 0.000001314 -0.000000767 32 1 0.000000212 -0.000001404 -0.000002120 33 1 0.000000304 -0.000001474 0.000001566 34 1 0.000000485 -0.000002550 0.000001120 35 1 -0.000000424 0.000002164 -0.000002707 36 1 -0.000000364 0.000001731 -0.000003035 37 1 -0.000000206 0.000000696 -0.000004422 38 1 -0.000000265 0.000001791 0.000001918 39 1 -0.000000591 0.000003336 0.000000772 40 1 0.000000190 -0.000001156 -0.000000195 41 1 -0.000000699 0.000004186 0.000000943 42 1 0.000000570 -0.000002825 0.000003773 43 1 0.000000698 -0.000004342 -0.000002317 44 1 -0.000000162 0.000001611 0.000006537 45 1 0.000000479 -0.000003090 -0.000002585 46 1 -0.000000292 0.000001669 -0.000000439 47 1 0.000000285 -0.000001851 -0.000002134 48 1 -0.000000507 0.000002945 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006537 RMS 0.000001802 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 0.000000052 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= -6.37D-12 DEPred=-4.43D-11 R= 1.44D-01 Trust test= 1.44D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00165 0.00317 0.00372 0.00499 0.00610 Eigenvalues --- 0.00880 0.00941 0.01190 0.01472 0.01502 Eigenvalues --- 0.01715 0.01870 0.01957 0.02100 0.02103 Eigenvalues --- 0.02149 0.02162 0.02176 0.02197 0.02207 Eigenvalues --- 0.02213 0.02220 0.02231 0.02248 0.02255 Eigenvalues --- 0.02270 0.02278 0.02289 0.02323 0.02480 Eigenvalues --- 0.02516 0.02690 0.02877 0.03354 0.03922 Eigenvalues --- 0.04949 0.05187 0.05318 0.05577 0.05612 Eigenvalues --- 0.05694 0.06036 0.06457 0.06560 0.07013 Eigenvalues --- 0.07639 0.08322 0.08456 0.09310 0.12323 Eigenvalues --- 0.14597 0.15215 0.15495 0.15924 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16031 0.16093 0.16155 0.16434 0.17112 Eigenvalues --- 0.17555 0.19539 0.20577 0.21977 0.22226 Eigenvalues --- 0.22822 0.23037 0.23313 0.23893 0.24053 Eigenvalues --- 0.24219 0.24766 0.24837 0.25020 0.25214 Eigenvalues --- 0.25427 0.25865 0.26125 0.26572 0.27441 Eigenvalues --- 0.28515 0.29152 0.29738 0.30489 0.31936 Eigenvalues --- 0.32537 0.32697 0.33825 0.34514 0.34521 Eigenvalues --- 0.34586 0.34657 0.34759 0.34889 0.35091 Eigenvalues --- 0.35439 0.35490 0.35550 0.35583 0.35659 Eigenvalues --- 0.35739 0.35800 0.36037 0.36058 0.36217 Eigenvalues --- 0.36479 0.40391 0.41447 0.42085 0.42616 Eigenvalues --- 0.42981 0.43548 0.44307 0.45932 0.46317 Eigenvalues --- 0.46559 0.46821 0.47513 0.47781 0.47922 Eigenvalues --- 0.48001 0.49241 0.50088 0.50165 0.52011 Eigenvalues --- 0.52446 0.53582 0.55094 0.56417 0.61256 Eigenvalues --- 0.64451 0.65592 1.28702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-6.36704325D-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= 1.64960154D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006722 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84880 0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 0.00000 -0.00000 -0.00000 1.87495 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87558 -0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91076 A14 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 -0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 -0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 -0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90018 0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 -0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 -0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18401 0.00000 0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11087 A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08399 A62 2.13095 0.00000 0.00000 -0.00000 -0.00000 2.13095 A63 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 0.00000 0.00000 -0.00000 -0.00000 2.08475 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07751 A66 2.00264 0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12366 -0.00000 0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 -0.00000 0.00000 0.00000 0.00000 2.15687 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07408 A72 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 0.00000 0.00000 -0.00000 -0.00000 2.07771 A74 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A75 2.08853 0.00000 0.00000 -0.00000 -0.00000 2.08853 A76 2.09904 -0.00000 0.00000 0.00000 0.00000 2.09904 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-0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000425 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-3.989135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763100 -1.701523 2.596171 2 9 0 -3.549688 -0.999370 1.766657 3 9 0 -6.991897 -0.956787 -1.398813 4 8 0 -0.814835 0.236333 -1.265773 5 7 0 -2.119001 2.019107 0.700607 6 7 0 1.555722 -1.052758 0.249886 7 7 0 -1.848820 2.725720 -0.421691 8 7 0 -3.658578 3.572140 0.623525 9 7 0 8.632991 0.990641 -1.670359 10 6 0 -1.514114 -0.222426 -0.134671 11 6 0 -0.878745 -1.580943 0.288744 12 6 0 -1.367006 0.817486 1.003895 13 6 0 -2.998756 -0.433021 -0.467685 14 6 0 -0.818936 -2.561906 -0.886666 15 6 0 0.489451 -1.408525 0.897786 16 6 0 -3.943048 -0.805850 0.487425 17 6 0 -3.470915 -0.247703 -1.767039 18 6 0 2.658958 -0.984354 1.074872 19 6 0 -5.286157 -0.988129 0.208302 20 6 0 -4.810087 -0.419986 -2.100242 21 6 0 -3.203566 2.529760 1.300509 22 6 0 2.417504 -1.300525 2.383251 23 6 0 -5.695431 -0.787294 -1.100542 24 6 0 3.953993 -0.573998 0.498489 25 6 0 -2.799151 3.644552 -0.422009 26 6 0 5.152202 -0.726657 1.207337 27 6 0 3.990369 -0.016888 -0.785676 28 6 0 6.357608 -0.323873 0.655582 29 6 0 5.190382 0.387398 -1.348991 30 6 0 6.379622 0.236283 -0.627175 31 6 0 7.625803 0.653193 -1.204228 32 1 0 -1.530280 -1.997721 1.061572 33 1 0 -0.312829 1.081531 1.107253 34 1 0 -1.734935 0.429374 1.952531 35 1 0 -0.160242 -2.178889 -1.666857 36 1 0 -1.815066 -2.714641 -1.308675 37 1 0 -0.436428 -3.527148 -0.546817 38 1 0 -1.012605 1.183161 -1.366230 39 1 0 -2.758082 0.032924 -2.532517 40 1 0 -5.983073 -1.274397 0.985498 41 1 0 -5.164004 -0.273694 -3.113395 42 1 0 -3.612872 2.120646 2.212757 43 1 0 3.102415 -1.307357 3.218116 44 1 0 -2.866826 4.390518 -1.200622 45 1 0 5.152746 -1.174420 2.194825 46 1 0 3.064053 0.097282 -1.335944 47 1 0 7.280645 -0.446861 1.210428 48 1 0 5.210012 0.820411 -2.342627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447611 0.000000 3 F 8.755256 4.676625 0.000000 4 O 4.599976 4.266382 6.292641 0.000000 5 N 5.073732 3.506355 6.083471 2.957328 0.000000 6 N 2.560117 5.326223 8.705700 3.094918 4.810727 7 N 5.960713 4.643071 6.400537 2.824650 1.353460 8 N 7.159196 4.713524 5.975955 4.773252 2.188184 9 N 9.348059 12.813699 15.748122 9.486522 11.058235 10 C 3.851094 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107473 6.372445 2.392300 3.829913 12 C 3.663072 2.940556 6.368709 2.407079 1.449611 13 C 5.014765 2.369928 4.133583 2.419606 2.855137 14 C 3.920873 4.115659 6.398762 2.823806 5.019491 15 C 1.745062 4.151745 7.838942 3.014583 4.311794 16 C 5.234202 1.352264 3.588336 3.734376 3.369418 17 C 6.251246 3.613615 3.610499 2.745964 3.613222 18 C 2.534356 6.247085 9.962875 4.363019 5.655948 19 C 6.542504 2.333221 2.343790 4.864661 4.395078 20 C 7.399936 4.108187 2.353817 4.133901 4.586488 21 C 5.942806 3.576570 5.813244 4.189469 1.340496 22 C 1.715573 6.006518 10.146872 5.111294 5.867804 23 C 7.497608 3.587481 1.341088 4.989522 4.889875 24 C 3.981631 7.621969 11.115700 5.148881 6.606535 25 C 7.097856 5.188408 6.301237 4.033040 2.089245 26 C 4.705682 8.724110 12.422726 6.530632 7.788864 27 C 4.968918 8.020731 11.039452 4.835762 6.608988 28 C 6.079665 9.992261 13.521480 7.446434 8.794572 29 C 6.287187 9.381854 12.256314 6.007693 7.764690 30 C 6.759465 10.288268 13.446798 7.222743 8.784536 31 C 8.190508 11.681126 14.707381 8.451150 10.022741 32 H 2.775305 2.360478 6.079992 3.304450 4.075757 33 H 3.334650 3.904128 7.419235 2.568584 2.075251 34 H 3.345918 2.317150 6.386596 3.352810 2.059629 35 H 4.387920 4.966752 6.945278 2.534296 5.202383 36 H 4.787606 3.925397 5.467884 3.116175 5.151501 37 H 3.827551 4.629710 7.092731 3.850179 5.928580 38 H 5.212979 4.584234 6.350777 0.972465 2.488922 39 H 6.458364 4.491678 4.493329 2.328567 3.847914 40 H 6.948924 2.570450 2.608360 5.836199 5.085212 41 H 8.352748 5.191101 2.597615 4.752799 5.392179 42 H 5.822809 3.152380 5.825105 4.845598 2.128040 43 H 2.452464 6.815575 11.105588 6.150861 6.683293 44 H 8.043939 6.190472 6.756417 4.633807 3.130097 45 H 4.439359 8.714719 12.667042 7.041164 8.081436 46 H 4.898124 7.387175 10.111239 3.882014 5.891096 47 H 6.780328 10.858672 14.518044 8.493239 9.731098 48 H 7.108228 9.845311 12.366722 6.148133 8.025745 6 7 8 9 10 6 N 0.000000 7 N 5.130187 0.000000 8 N 6.979843 2.254801 0.000000 9 N 7.612527 10.697572 12.767487 0.000000 10 C 3.203315 2.980935 4.424061 10.334100 0.000000 11 C 2.491409 4.471366 5.864624 10.046106 1.558378 12 C 3.550871 2.430185 3.603346 10.352853 1.548997 13 C 4.652124 3.361861 4.203262 11.780102 1.536037 14 C 3.034514 5.407019 6.926093 10.127867 2.553808 15 C 1.297413 4.929555 6.487556 8.869533 2.546973 16 C 5.509434 4.205267 4.389333 12.885658 2.574317 17 C 5.475690 3.644503 4.510123 12.167473 2.548398 18 C 1.379279 6.026973 7.802346 6.864836 4.411129 19 C 6.842310 5.099495 4.859781 14.184061 3.864225 20 C 6.815206 4.634879 4.968093 13.523721 3.842647 21 C 6.048890 2.199934 1.323592 12.300367 3.533910 22 C 2.314153 6.502297 7.984878 7.766175 4.791644 23 C 7.380606 5.253430 5.111344 14.449548 4.328440 24 C 2.458194 6.738509 8.669332 5.389343 5.515858 25 C 6.440581 1.321886 1.355360 11.802352 4.085022 26 C 3.736004 7.974143 9.820913 4.831784 6.818725 27 C 2.841288 6.461464 8.565825 4.832362 5.546655 28 C 4.873805 8.820771 10.747275 3.509319 7.911940 29 C 4.223885 7.475159 9.609240 3.509806 6.840813 30 C 5.069603 8.599231 10.651650 2.595181 7.922376 31 C 6.470750 9.730171 11.798228 1.159990 9.243849 32 H 3.327942 4.961091 5.978702 10.940102 2.140777 33 H 2.963403 2.720348 4.198947 9.367556 2.164663 34 H 3.990506 3.305012 3.917096 10.997011 2.197730 35 H 2.808310 5.334503 7.110452 9.347026 2.829896 36 H 4.068560 5.512296 6.830487 11.091521 2.771280 37 H 3.275058 6.411620 7.883644 10.194466 3.500351 38 H 3.769279 1.992711 4.082587 9.652310 1.934922 39 H 5.246844 3.540268 4.826753 11.463730 2.713361 40 H 7.577842 5.922261 5.387321 15.027086 4.725782 41 H 7.554688 5.218448 5.569678 13.929751 4.711382 42 H 6.374772 3.227740 2.152808 12.896382 3.924945 43 H 3.356706 7.350417 8.732263 7.730799 5.807805 44 H 7.161854 2.101100 2.150379 12.001067 4.923956 45 H 4.090987 8.430847 10.131054 5.633759 7.125999 46 H 2.472349 5.646315 7.817156 5.650044 4.743932 47 H 5.836479 9.801847 11.668908 3.492017 8.899856 48 H 4.856307 7.559584 9.747921 3.492522 7.153772 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526729 2.528225 0.000000 14 C 1.532140 3.910869 3.075600 0.000000 15 C 1.507521 2.900486 3.870880 2.495282 0.000000 16 C 3.167049 3.088358 1.393888 3.838220 4.492067 17 C 3.566948 3.638563 1.394847 3.628166 4.912566 18 C 3.672772 4.411355 5.890092 4.293256 2.217666 19 C 4.447829 4.387819 2.448940 4.861254 5.831789 20 C 4.744526 4.798105 2.438511 4.689337 6.168508 21 C 4.829736 2.528402 3.456375 6.032849 5.413932 22 C 3.915463 4.550946 6.181932 4.770532 2.436321 23 C 5.075476 5.073385 2.792503 5.193765 6.529319 24 C 4.940980 5.523105 7.020975 5.352689 3.585935 25 C 5.612391 3.475133 4.082711 6.531255 6.171738 26 C 6.160028 6.702674 8.326467 6.588435 4.722501 27 C 5.225793 5.709659 7.008720 5.442125 4.126394 28 C 7.353883 7.816245 9.424181 7.673988 5.972470 29 C 6.587172 6.979999 8.277184 6.709995 5.511088 30 C 7.538243 7.937785 9.403584 7.727641 6.302778 31 C 8.918950 9.261394 10.705308 9.041644 7.719888 32 H 1.093373 2.820527 2.635021 2.149406 2.110282 33 H 2.842356 1.091646 3.462441 4.184076 2.624483 34 H 2.746384 1.088996 2.863287 4.224672 3.072174 35 H 2.167524 4.191355 3.541643 1.090540 2.755532 36 H 2.171109 4.245546 2.704474 1.092564 3.447493 37 H 2.163682 4.706010 4.018135 1.092475 2.726296 38 H 3.224458 2.424213 2.713710 3.780610 3.754834 39 H 3.754463 3.880315 2.130390 3.633491 4.938748 40 H 5.160776 5.067977 3.424296 5.641896 6.474508 41 H 5.625557 5.706132 3.422494 5.392018 7.024170 42 H 4.987890 2.864173 3.752748 6.272065 5.568954 43 H 4.950324 5.421573 7.181496 5.813787 3.495962 44 H 6.467537 4.458241 4.880690 7.254559 7.021169 45 H 6.338556 6.920489 8.607301 6.861610 4.845971 46 H 4.582762 5.062394 6.147581 4.727656 3.726337 47 H 8.289227 8.742030 10.415486 8.629856 6.866066 48 H 7.054330 7.379457 8.512954 7.064567 6.144276 16 17 18 19 20 16 C 0.000000 17 C 2.370030 0.000000 18 C 6.630493 6.796650 0.000000 19 C 1.383863 2.783039 7.992234 0.000000 20 C 2.756205 1.390715 8.135508 2.424625 0.000000 21 C 3.512013 4.146761 6.838794 4.231506 4.779856 22 C 6.655486 7.280579 1.367523 8.010892 8.550739 23 C 2.364916 2.384082 8.635223 1.385970 1.384973 24 C 7.900452 7.769707 1.475712 9.253977 9.142550 25 C 4.684192 4.172532 7.311523 5.295680 4.835370 26 C 9.124041 9.134247 2.510024 10.489317 10.501492 27 C 8.073559 7.529084 2.484006 9.380044 8.907222 28 C 10.313297 10.122982 3.780483 11.671271 11.503096 29 C 9.392327 8.694606 3.763631 10.680594 10.061095 30 C 10.434840 9.928072 4.269691 11.759575 11.305318 31 C 11.782564 11.147445 5.704858 13.092284 12.514229 32 H 2.751663 3.850930 4.310082 3.981702 4.821146 33 H 4.138222 4.472351 3.619454 5.461281 5.724326 34 H 2.923710 4.160200 4.698426 4.202717 5.157805 35 H 4.564623 3.834067 4.109973 5.586513 4.990253 36 H 3.376058 3.006280 5.356499 4.162996 3.855149 37 H 4.557577 4.631610 4.321700 5.526001 5.585381 38 H 3.997461 2.872509 4.912990 5.045483 4.186851 39 H 3.350781 1.082977 6.587293 3.865980 2.145394 40 H 2.151584 3.865424 8.647359 1.082440 3.409943 41 H 3.839248 2.163307 8.901985 3.399855 1.083114 42 H 3.413234 4.633358 7.090250 4.059829 5.146853 43 H 7.572763 8.317651 2.212347 8.917905 9.574970 44 H 5.568663 4.711565 8.037500 6.063669 5.265599 45 H 9.261994 9.535340 2.740328 10.627872 10.875423 46 H 7.296560 6.558252 2.673214 8.560889 7.928039 47 H 11.252684 11.158002 4.654811 12.618309 12.535831 48 H 9.717635 8.765310 4.630805 10.952060 10.099491 21 22 23 24 25 21 C 0.000000 22 C 6.887659 0.000000 23 C 4.793463 8.844204 0.000000 24 C 7.842653 2.537906 9.783342 0.000000 25 C 2.091263 7.716007 5.337613 8.015512 0.000000 26 C 8.968378 3.031612 11.090587 1.400527 9.218799 27 C 7.911402 3.763472 9.721491 1.400276 7.722434 28 C 9.998760 4.411701 12.189113 2.421695 10.037721 29 C 9.059135 4.946469 10.951828 2.422007 8.677614 30 C 10.040593 5.207957 12.127600 2.794163 9.793277 31 C 11.272553 6.619169 13.399292 4.229353 10.873811 32 H 4.832708 4.221128 4.846478 5.693970 5.970451 33 H 3.238993 3.841495 6.110586 4.617049 3.884522 34 H 2.644548 4.518940 5.146559 5.956920 4.136227 35 H 6.343379 4.880540 5.735465 4.918468 6.513521 36 H 6.019927 5.791778 4.337651 6.413286 6.495687 37 H 6.910558 4.657046 5.955713 5.393474 7.551909 38 H 3.704745 5.656231 5.087449 5.588549 3.184611 39 H 4.596165 7.261512 3.369173 7.389676 4.183275 40 H 4.721918 8.516108 2.161382 9.973616 6.026152 41 H 5.584372 9.420550 2.144243 9.811919 5.309307 42 H 1.080325 6.935338 4.875564 8.213237 3.150623 43 H 7.626670 1.079884 9.814447 2.942681 8.520587 44 H 3.135517 8.553143 5.900912 8.605636 1.080409 45 H 9.184155 2.744623 11.344261 2.162192 9.659347 46 H 7.221557 4.025457 8.807182 2.146568 6.913434 47 H 10.898948 5.074878 13.184651 3.404355 11.000309 48 H 9.326447 5.884759 11.093069 3.404981 8.706965 26 27 28 29 30 26 C 0.000000 27 C 2.413655 0.000000 28 C 1.385522 2.788420 0.000000 29 C 2.788796 1.385930 2.426239 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719991 3.720293 2.453950 2.454156 1.435190 32 H 6.803853 6.149275 8.073746 7.527742 8.391018 33 H 5.757268 4.827755 6.831830 6.066324 6.965026 34 H 7.023132 6.362078 8.230353 7.672146 8.516936 35 H 6.212248 4.762173 7.163601 5.942730 7.048675 36 H 7.669760 6.422964 8.738803 7.661630 8.736436 37 H 6.492503 5.654689 7.606948 6.901314 7.786425 38 H 6.948057 5.177539 7.789667 6.253845 7.489179 39 H 8.782714 6.971049 9.663700 8.043908 9.336451 40 H 11.150946 10.207249 12.381630 11.535055 12.558627 41 H 11.193659 9.449167 12.122510 10.524422 11.819334 42 H 9.270627 8.448013 10.383204 9.653366 10.557744 43 H 2.929518 4.299317 4.257945 5.300025 5.282913 44 H 9.812673 8.162017 10.524313 8.998087 10.152995 45 H 1.084263 3.402115 2.131758 3.872896 3.385113 46 H 3.392274 1.083462 3.871828 2.146068 3.393328 47 H 2.146756 3.872367 1.083963 3.408197 2.157617 48 H 3.872855 2.147719 3.408170 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797706 0.000000 33 H 8.279390 3.311505 0.000000 34 H 9.881227 2.593546 1.778254 0.000000 35 H 8.298025 3.058455 4.283609 4.731032 0.000000 36 H 10.024132 2.492619 4.743875 4.530642 1.775885 37 H 9.105329 2.474384 4.898076 4.856638 1.774421 38 H 8.656166 4.034875 2.572573 3.479099 3.481419 39 H 10.486857 4.306796 4.508522 4.617322 3.519980 40 H 13.918047 4.511801 6.141408 4.678105 6.462078 41 H 12.964690 5.797117 6.571484 6.157632 5.546158 42 H 11.837948 4.756402 3.632104 2.540623 6.742259 43 H 6.622833 5.156467 4.671876 5.293193 5.938642 44 H 11.138351 6.907494 4.774786 5.187892 7.120399 45 H 4.583639 6.828245 6.012042 7.076087 6.644501 46 H 4.597385 5.589724 4.282674 5.827062 3.960623 47 H 2.675783 8.947610 7.746449 9.088409 8.163669 48 H 2.675810 8.059899 6.517026 8.175181 6.188061 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979964 4.815644 0.000000 39 H 3.152171 4.691183 2.393734 0.000000 40 H 4.970897 6.179656 6.022937 4.948342 0.000000 41 H 4.520024 6.286673 4.733827 2.493971 4.298047 42 H 6.246006 7.042913 4.522102 5.254225 4.318604 43 H 6.830367 5.623665 6.644720 8.319349 9.355841 44 H 7.183395 8.308052 3.708464 4.557894 6.825056 45 H 7.949667 6.655133 7.500057 9.294442 11.201738 46 H 5.631470 5.100253 4.218909 5.944173 9.440397 47 H 9.706733 8.492896 8.835957 10.724545 13.291412 48 H 7.932047 7.349047 6.309192 8.009165 11.863802 41 42 43 44 45 41 H 0.000000 42 H 6.042083 0.000000 43 H 10.463755 7.606381 0.000000 44 H 5.539910 4.166541 9.360709 0.000000 45 H 11.637175 9.364499 2.295355 10.334947 0.000000 46 H 8.426024 7.827427 4.765915 7.322945 4.294904 47 H 13.175534 11.236790 4.714750 11.497154 2.454859 48 H 10.459988 10.014260 6.315950 8.904221 4.956925 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478198 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833759 0.0627199 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9429940242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9008766773 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3340 2932. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3291 556. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000328 -0.000003412 -0.000002464 2 9 0.000000351 -0.000002267 -0.000000264 3 9 -0.000000713 0.000002013 0.000000294 4 8 -0.000000634 0.000001884 0.000000303 5 7 -0.000000610 -0.000000705 0.000003463 6 7 -0.000000326 -0.000000651 -0.000001140 7 7 0.000000131 0.000000447 0.000003837 8 7 0.000000476 -0.000001101 0.000005392 9 7 -0.000000861 0.000001743 -0.000000350 10 6 0.000000015 -0.000000042 0.000000641 11 6 0.000000065 -0.000000163 -0.000001712 12 6 0.000000369 -0.000001471 0.000001010 13 6 -0.000000257 0.000000634 0.000000287 14 6 -0.000000315 0.000001048 -0.000003124 15 6 0.000000488 -0.000001157 -0.000002056 16 6 0.000000893 -0.000000347 -0.000000066 17 6 -0.000000571 0.000002546 0.000000384 18 6 0.000000489 -0.000001159 -0.000001523 19 6 -0.000000851 -0.000000168 -0.000000649 20 6 -0.000000308 0.000002829 0.000000599 21 6 0.000000763 -0.000001777 0.000004307 22 6 0.000000680 -0.000003442 -0.000002247 23 6 0.000000348 0.000001458 0.000001098 24 6 0.000000117 -0.000000978 -0.000001619 25 6 0.000000113 0.000000724 0.000005817 26 6 0.000000223 -0.000001561 -0.000002307 27 6 -0.000000230 0.000000883 -0.000000754 28 6 -0.000000293 -0.000001135 -0.000001784 29 6 -0.000000206 0.000001412 -0.000000298 30 6 -0.000000241 0.000000604 -0.000001009 31 6 0.000000646 0.000001671 -0.000001142 32 1 0.000000274 -0.000001545 -0.000001995 33 1 0.000000338 -0.000001432 0.000001601 34 1 0.000000333 -0.000002507 0.000001061 35 1 -0.000000488 0.000002150 -0.000002597 36 1 -0.000000436 0.000001679 -0.000003086 37 1 -0.000000173 0.000000647 -0.000004495 38 1 -0.000000067 0.000001940 0.000001873 39 1 -0.000000446 0.000003421 0.000000865 40 1 0.000000367 -0.000001173 -0.000000099 41 1 -0.000000736 0.000004215 0.000000980 42 1 0.000000368 -0.000002738 0.000003773 43 1 0.000000777 -0.000004336 -0.000002331 44 1 -0.000000201 0.000001658 0.000006553 45 1 0.000000465 -0.000003086 -0.000002398 46 1 -0.000000301 0.000001616 -0.000000492 47 1 0.000000332 -0.000001801 -0.000002074 48 1 -0.000000487 0.000002931 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006553 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 0.000000580 RMS 0.000000132 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= 7.73D-12 DEPred=-3.99D-11 R=-1.94D-01 Trust test=-1.94D-01 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00155 0.00315 0.00362 0.00514 0.00603 Eigenvalues --- 0.00884 0.00931 0.01201 0.01474 0.01498 Eigenvalues --- 0.01711 0.01868 0.01956 0.02098 0.02102 Eigenvalues --- 0.02149 0.02163 0.02176 0.02197 0.02207 Eigenvalues --- 0.02213 0.02218 0.02231 0.02248 0.02257 Eigenvalues --- 0.02270 0.02278 0.02289 0.02324 0.02477 Eigenvalues --- 0.02516 0.02687 0.02881 0.03314 0.03927 Eigenvalues --- 0.04954 0.05203 0.05304 0.05576 0.05612 Eigenvalues --- 0.05694 0.06020 0.06466 0.06545 0.07019 Eigenvalues --- 0.07636 0.08294 0.08526 0.09307 0.12326 Eigenvalues --- 0.14515 0.15277 0.15610 0.15905 0.15990 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16009 Eigenvalues --- 0.16031 0.16091 0.16153 0.16445 0.17092 Eigenvalues --- 0.17551 0.19505 0.20398 0.21975 0.22216 Eigenvalues --- 0.22810 0.22954 0.23330 0.23927 0.24111 Eigenvalues --- 0.24204 0.24764 0.24844 0.25025 0.25218 Eigenvalues --- 0.25397 0.25850 0.26133 0.26605 0.27378 Eigenvalues --- 0.28525 0.29107 0.29732 0.30453 0.31941 Eigenvalues --- 0.32510 0.32670 0.33770 0.34515 0.34522 Eigenvalues --- 0.34588 0.34664 0.34812 0.34909 0.35081 Eigenvalues --- 0.35446 0.35489 0.35556 0.35583 0.35654 Eigenvalues --- 0.35733 0.35805 0.36037 0.36063 0.36228 Eigenvalues --- 0.36486 0.40526 0.41476 0.42094 0.42608 Eigenvalues --- 0.43000 0.43548 0.44239 0.45883 0.46489 Eigenvalues --- 0.46562 0.46831 0.47526 0.47784 0.47949 Eigenvalues --- 0.48005 0.49221 0.49999 0.50133 0.52060 Eigenvalues --- 0.52442 0.53572 0.55114 0.56410 0.61300 Eigenvalues --- 0.64505 0.65549 1.28894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.82764972D-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: 0.45487 0.54513 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003360 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 3.29769 -0.00000 0.00000 -0.00000 0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 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0.00000 -0.00000 -3.13858 D115 3.14001 -0.00000 -0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.944860D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763099 -1.701517 2.596168 2 9 0 -3.549688 -0.999405 1.766648 3 9 0 -6.991897 -0.956782 -1.398822 4 8 0 -0.814838 0.236344 -1.265767 5 7 0 -2.119013 2.019102 0.700619 6 7 0 1.555725 -1.052758 0.249884 7 7 0 -1.848821 2.725724 -0.421671 8 7 0 -3.658582 3.572141 0.623541 9 7 0 8.632997 0.990620 -1.670372 10 6 0 -1.514117 -0.222425 -0.134668 11 6 0 -0.878742 -1.580943 0.288739 12 6 0 -1.367017 0.817480 1.003904 13 6 0 -2.998758 -0.433021 -0.467686 14 6 0 -0.818932 -2.561899 -0.886676 15 6 0 0.489453 -1.408523 0.897782 16 6 0 -3.943048 -0.805867 0.487418 17 6 0 -3.470917 -0.247682 -1.767037 18 6 0 2.658960 -0.984350 1.074871 19 6 0 -5.286157 -0.988146 0.208292 20 6 0 -4.810089 -0.419964 -2.100242 21 6 0 -3.203578 2.529755 1.300519 22 6 0 2.417504 -1.300520 2.383250 23 6 0 -5.695431 -0.787291 -1.100548 24 6 0 3.953996 -0.573998 0.498486 25 6 0 -2.799147 3.644561 -0.421986 26 6 0 5.152198 -0.726603 1.207358 27 6 0 3.990380 -0.016948 -0.785704 28 6 0 6.357604 -0.323825 0.655601 29 6 0 5.190394 0.387332 -1.349021 30 6 0 6.379628 0.236272 -0.627182 31 6 0 7.625810 0.653176 -1.204238 32 1 0 -1.530275 -1.997727 1.061566 33 1 0 -0.312842 1.081528 1.107272 34 1 0 -1.734953 0.429362 1.952535 35 1 0 -0.160245 -2.178872 -1.666868 36 1 0 -1.815063 -2.714638 -1.308682 37 1 0 -0.436416 -3.527140 -0.546836 38 1 0 -1.012600 1.183176 -1.366211 39 1 0 -2.758085 0.032960 -2.532510 40 1 0 -5.983071 -1.274429 0.985486 41 1 0 -5.164007 -0.273655 -3.113392 42 1 0 -3.612893 2.120635 2.212761 43 1 0 3.102414 -1.307353 3.218116 44 1 0 -2.866815 4.390534 -1.200593 45 1 0 5.152737 -1.174317 2.194869 46 1 0 3.064071 0.097181 -1.335991 47 1 0 7.280635 -0.446770 1.210466 48 1 0 5.210031 0.820300 -2.342677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447605 0.000000 3 F 8.755258 4.676626 0.000000 4 O 4.599971 4.266382 6.292640 0.000000 5 N 5.073724 3.506370 6.083465 2.957325 0.000000 6 N 2.560116 5.326223 8.705704 3.094923 4.810736 7 N 5.960699 4.643089 6.400540 2.824647 1.353460 8 N 7.159189 4.713554 5.975959 4.773249 2.188183 9 N 9.348062 12.813708 15.748125 9.486529 11.058259 10 C 3.851089 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107466 6.372449 2.392301 3.829913 12 C 3.663065 2.940561 6.368703 2.407079 1.449611 13 C 5.014763 2.369928 4.133583 2.419605 2.855135 14 C 3.920878 4.115646 6.398765 2.823808 5.019490 15 C 1.745062 4.151742 7.838945 3.014583 4.311795 16 C 5.234199 1.352264 3.588337 3.734376 3.369423 17 C 6.251247 3.613616 3.610499 2.745963 3.613210 18 C 2.534356 6.247086 9.962880 4.363021 5.655954 19 C 6.542503 2.333222 2.343790 4.864660 4.395080 20 C 7.399937 4.108187 2.353817 4.133899 4.586475 21 C 5.942802 3.576596 5.813238 4.189467 1.340496 22 C 1.715573 6.006517 10.146875 5.111293 5.867804 23 C 7.497608 3.587481 1.341089 4.989521 4.889868 24 C 3.981632 7.621973 11.115704 5.148885 6.606547 25 C 7.097845 5.188434 6.301247 4.033037 2.089245 26 C 4.705682 8.724107 12.422730 6.530630 7.788850 27 C 4.968921 8.020745 11.039458 4.835777 6.609035 28 C 6.079665 9.992260 13.521483 7.446434 8.794565 29 C 6.287189 9.381869 12.256319 6.007707 7.764736 30 C 6.759468 10.288276 13.446802 7.222751 8.784556 31 C 8.190511 11.681135 14.707385 8.451158 10.022764 32 H 2.775303 2.360469 6.080000 3.304452 4.075759 33 H 3.334636 3.904129 7.419231 2.568589 2.075250 34 H 3.345918 2.317151 6.386584 3.352810 2.059629 35 H 4.387927 4.966739 6.945274 2.534294 5.202380 36 H 4.787608 3.925379 5.467888 3.116182 5.151502 37 H 3.827559 4.629699 7.092740 3.850179 5.928581 38 H 5.212965 4.584242 6.350785 0.972465 2.488917 39 H 6.458366 4.491678 4.493329 2.328564 3.847895 40 H 6.948921 2.570449 2.608363 5.836198 5.085217 41 H 8.352751 5.191101 2.597614 4.752798 5.392162 42 H 5.822813 3.152406 5.825092 4.845598 2.128041 43 H 2.452464 6.815574 11.105591 6.150860 6.683292 44 H 8.043927 6.190499 6.756433 4.633805 3.130097 45 H 4.439358 8.714709 12.667047 7.041158 8.081401 46 H 4.898128 7.387196 10.111245 3.882040 5.891173 47 H 6.780327 10.858666 14.518047 8.493236 9.731076 48 H 7.108231 9.845331 12.366727 6.148153 8.025812 6 7 8 9 10 6 N 0.000000 7 N 5.130189 0.000000 8 N 6.979850 2.254800 0.000000 9 N 7.612527 10.697586 12.767506 0.000000 10 C 3.203320 2.980936 4.424064 10.334108 0.000000 11 C 2.491409 4.471366 5.864629 10.046106 1.558379 12 C 3.550881 2.430184 3.603346 10.352875 1.548996 13 C 4.652128 3.361866 4.203269 11.780108 1.536037 14 C 3.034513 5.407019 6.926096 10.127860 2.553808 15 C 1.297412 4.929552 6.487559 8.869534 2.546973 16 C 5.509436 4.205279 4.389352 12.885664 2.574316 17 C 5.475696 3.644496 4.510114 12.167477 2.548398 18 C 1.379280 6.026970 7.802348 6.864837 4.411132 19 C 6.842313 5.099507 4.859800 14.184067 3.864225 20 C 6.815211 4.634875 4.968085 13.523724 3.842647 21 C 6.048900 2.199934 1.323592 12.300393 3.533912 22 C 2.314152 6.502288 7.984875 7.766178 4.791643 23 C 7.380610 5.253433 5.111349 14.449551 4.328439 24 C 2.458194 6.738511 8.669339 5.389345 5.515863 25 C 6.440584 1.321886 1.355359 11.802364 4.085026 26 C 3.736008 7.974118 9.820890 4.831785 6.818723 27 C 2.841283 6.461504 8.565871 4.832362 5.546671 28 C 4.873807 8.820753 10.747258 3.509321 7.911941 29 C 4.223882 7.475199 9.609286 3.509806 6.840828 30 C 5.069603 8.599242 10.651666 2.595181 7.922384 31 C 6.470750 9.730184 11.798246 1.159990 9.243858 32 H 3.327941 4.961094 5.978711 10.940101 2.140779 33 H 2.963415 2.720345 4.198943 9.367583 2.164664 34 H 3.990521 3.305011 3.917096 10.997039 2.197729 35 H 2.808313 5.334498 7.110449 9.347021 2.829892 36 H 4.068561 5.512302 6.830493 11.091516 2.771282 37 H 3.275050 6.411619 7.883649 10.194447 3.500352 38 H 3.769277 1.992706 4.082583 9.652313 1.934924 39 H 5.246851 3.540252 4.826734 11.463732 2.713360 40 H 7.577842 5.922275 5.387346 15.027091 4.725781 41 H 7.554695 5.218439 5.569661 13.929753 4.711382 42 H 6.374788 3.227741 2.152807 12.896414 3.924948 43 H 3.356706 7.350407 8.732259 7.730806 5.807804 44 H 7.161855 2.101101 2.150378 12.001075 4.923960 45 H 4.090995 8.430801 10.131005 5.633760 7.125993 46 H 2.472340 5.646390 7.817235 5.650043 4.743957 47 H 5.836483 9.801814 11.668873 3.492020 8.899853 48 H 4.856302 7.559649 9.747993 3.492521 7.153792 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075600 0.000000 15 C 1.507521 2.900489 3.870881 2.495283 0.000000 16 C 3.167047 3.088357 1.393887 3.838213 4.492066 17 C 3.566955 3.638555 1.394847 3.628176 4.912570 18 C 3.672773 4.411363 5.890095 4.293258 2.217667 19 C 4.447829 4.387817 2.448940 4.861250 5.831791 20 C 4.744533 4.798097 2.438510 4.689345 6.168512 21 C 4.829740 2.528403 3.456377 6.032851 5.413937 22 C 3.915463 4.550948 6.181932 4.770536 2.436321 23 C 5.075479 5.073379 2.792502 5.193767 6.529322 24 C 4.940981 5.523119 7.020979 5.352687 3.585935 25 C 5.612395 3.475132 4.082721 6.531258 6.171737 26 C 6.160032 6.702668 8.326466 6.588451 4.722504 27 C 5.225788 5.709700 7.008730 5.442100 4.126391 28 C 7.353887 7.816244 9.424182 7.674000 5.972472 29 C 6.587168 6.980038 8.277194 6.709972 5.511086 30 C 7.538243 7.937805 9.403590 7.727636 6.302779 31 C 8.918950 9.261416 10.705315 9.041638 7.719889 32 H 1.093373 2.820527 2.635025 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184078 2.624484 34 H 2.746386 1.088997 2.863281 4.224672 3.072183 35 H 2.167523 4.191354 3.541637 1.090540 2.755535 36 H 2.171110 4.245546 2.704475 1.092564 3.447494 37 H 2.163683 4.706011 4.018138 1.092475 2.726296 38 H 3.224458 2.424209 2.713717 3.780614 3.754828 39 H 3.754472 3.880305 2.130390 3.633507 4.938753 40 H 5.160773 5.067975 3.424295 5.641888 6.474507 41 H 5.625566 5.706123 3.422494 5.392031 7.024176 42 H 4.987897 2.864176 3.752748 6.272069 5.568965 43 H 4.950324 5.421574 7.181496 5.813790 3.495962 44 H 6.467540 4.458241 4.880702 7.254563 7.021166 45 H 6.338566 6.920466 8.607298 6.861642 4.845978 46 H 4.582753 5.062458 6.147598 4.727610 3.726331 47 H 8.289232 8.742019 10.415484 8.629876 6.866069 48 H 7.054323 7.379511 8.512968 7.064531 6.144272 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630495 6.796655 0.000000 19 C 1.383863 2.783039 7.992237 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512026 4.146749 6.838801 4.231515 4.779842 22 C 6.655486 7.280581 1.367523 8.010894 8.550742 23 C 2.364916 2.384082 8.635226 1.385969 1.384973 24 C 7.900455 7.769711 1.475712 9.253980 9.142554 25 C 4.684211 4.172528 7.311521 5.295700 4.835369 26 C 9.124040 9.134249 2.510024 10.489318 10.501495 27 C 8.073569 7.529091 2.484006 9.380053 8.907227 28 C 10.313297 10.122984 3.780483 11.671272 11.503099 29 C 9.392338 8.694613 3.763632 10.680604 10.061100 30 C 10.434846 9.928077 4.269692 11.759581 11.305322 31 C 11.782571 11.147450 5.704860 13.092290 12.514233 32 H 2.751663 3.850941 4.310081 3.981706 4.821156 33 H 4.138221 4.472347 3.619462 5.461280 5.724321 34 H 2.923704 4.160190 4.698441 4.202709 5.157792 35 H 4.564613 3.834069 4.109979 5.586504 4.990253 36 H 3.376048 3.006296 5.356501 4.162989 3.855162 37 H 4.557573 4.631623 4.321697 5.526002 5.585394 38 H 3.997469 2.872514 4.912983 5.045492 4.186858 39 H 3.350781 1.082977 6.587298 3.865981 2.145394 40 H 2.151584 3.865424 8.647360 1.082440 3.409944 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413243 4.633344 7.090266 4.059831 5.146836 43 H 7.572763 8.317652 2.212348 8.917906 9.574972 44 H 5.568685 4.711566 8.037493 6.063694 5.265603 45 H 9.261989 9.535343 2.740329 10.627871 10.875427 46 H 7.296577 6.558262 2.673215 8.560902 7.928046 47 H 11.252680 11.158003 4.654810 12.618308 12.535833 48 H 9.717649 8.765319 4.630805 10.952072 10.099496 21 22 23 24 25 21 C 0.000000 22 C 6.887662 0.000000 23 C 4.793458 8.844206 0.000000 24 C 7.842666 2.537907 9.783345 0.000000 25 C 2.091263 7.715998 5.337623 8.015513 0.000000 26 C 8.968364 3.031609 11.090589 1.400527 9.218771 27 C 7.911451 3.763478 9.721497 1.400276 7.722475 28 C 9.998753 4.411699 12.189115 2.421695 10.037698 29 C 9.059184 4.946474 10.951834 2.422007 8.677656 30 C 10.040614 5.207960 12.127605 2.794165 9.793286 31 C 11.272577 6.619172 13.399297 4.229355 10.873823 32 H 4.832715 4.221126 4.846485 5.693969 5.970459 33 H 3.238991 3.841492 6.110582 4.617065 3.884519 34 H 2.644549 4.518950 5.146547 5.956939 4.136226 35 H 6.343377 4.880547 5.735460 4.918470 6.513517 36 H 6.019930 5.791780 4.337654 6.413286 6.495696 37 H 6.910563 4.657048 5.955721 5.393464 7.551912 38 H 3.704741 5.656219 5.087457 5.588545 3.184608 39 H 4.596146 7.261514 3.369174 7.389679 4.183259 40 H 4.721931 8.516108 2.161383 9.973618 6.026177 41 H 5.584353 9.420554 2.144243 9.811923 5.309298 42 H 1.080325 6.935349 4.875553 8.213257 3.150623 43 H 7.626671 1.079884 9.814449 2.942684 8.520577 44 H 3.135518 8.553131 5.900928 8.605632 1.080409 45 H 9.184117 2.744615 11.344263 2.162192 9.659295 46 H 7.221636 4.025465 8.807190 2.146568 6.913511 47 H 10.898924 5.074874 13.184651 3.404355 11.000268 48 H 9.326518 5.884765 11.093076 3.404981 8.707034 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453951 2.454156 1.435191 32 H 6.803856 6.149270 8.073747 7.527737 8.391018 33 H 5.757258 4.827808 6.831828 6.066374 6.965051 34 H 7.023133 6.362121 8.230359 7.672188 8.516962 35 H 6.212270 4.762148 7.163618 5.942707 7.048673 36 H 7.669776 6.422944 8.738815 7.661611 8.736433 37 H 6.492519 5.654647 7.606957 6.901274 7.786409 38 H 6.948039 5.177557 7.789653 6.253863 7.489180 39 H 8.782717 6.971055 9.663702 8.043914 9.336455 40 H 11.150944 10.207257 12.381629 11.535064 12.558632 41 H 11.193664 9.449171 12.122514 10.524426 11.819338 42 H 9.270622 8.448066 10.383205 9.653419 10.557773 43 H 2.929511 4.299326 4.257943 5.300034 5.282918 44 H 9.812639 8.162056 10.524284 8.998126 10.152999 45 H 1.084263 3.402115 2.131757 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797706 0.000000 33 H 8.279418 3.311501 0.000000 34 H 9.881254 2.593546 1.778255 0.000000 35 H 8.298022 3.058455 4.283613 4.731032 0.000000 36 H 10.024129 2.492618 4.743878 4.530639 1.775885 37 H 9.105312 2.474386 4.898077 4.856641 1.774421 38 H 8.656169 4.034876 2.572569 3.479095 3.481418 39 H 10.486860 4.306807 4.508516 4.617311 3.519987 40 H 13.918052 4.511800 6.141405 4.678097 6.462066 41 H 12.964694 5.797129 6.571478 6.157618 5.546162 42 H 11.837979 4.756412 3.632105 2.540627 6.742260 43 H 6.622839 5.156465 4.671872 5.293202 5.938649 44 H 11.138358 6.907502 4.774782 5.187891 7.120396 45 H 4.583639 6.828252 6.012009 7.076071 6.644540 46 H 4.597385 5.589717 4.282758 5.827124 3.960569 47 H 2.675785 8.947613 7.746434 9.088405 8.163695 48 H 2.675810 8.059892 6.517094 8.175236 6.188021 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979976 4.815645 0.000000 39 H 3.152196 4.691200 2.393735 0.000000 40 H 4.970885 6.179652 6.022946 4.948343 0.000000 41 H 4.520044 6.286691 4.733833 2.493972 4.298048 42 H 6.246009 7.042922 4.522100 5.254206 4.318612 43 H 6.830369 5.623667 6.644707 8.319350 9.355841 44 H 7.183407 8.308056 3.708462 4.557881 6.825086 45 H 7.949698 6.655174 7.500029 9.294446 11.201734 46 H 5.631432 5.100184 4.218951 5.944180 9.440410 47 H 9.706754 8.492919 8.835934 10.724547 13.291408 48 H 7.932016 7.348989 6.309224 8.009170 11.863814 41 42 43 44 45 41 H 0.000000 42 H 6.042060 0.000000 43 H 10.463758 7.606392 0.000000 44 H 5.539906 4.166540 9.360695 0.000000 45 H 11.637183 9.364470 2.295334 10.334889 0.000000 46 H 8.426027 7.827506 4.765929 7.323020 4.294904 47 H 13.175539 11.236775 4.714742 11.497106 2.454857 48 H 10.459990 10.014333 6.315962 8.904289 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833757 0.0627198 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9422986125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9001813082 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.77D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3121 594. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000549 -0.000003487 -0.000002316 2 9 0.000000379 -0.000002267 -0.000000401 3 9 -0.000000371 0.000001995 0.000000435 4 8 -0.000000297 0.000001672 0.000000560 5 7 0.000000171 -0.000000863 0.000003325 6 7 -0.000000037 -0.000000397 -0.000001591 7 7 0.000000028 0.000000556 0.000004119 8 7 0.000000220 -0.000000754 0.000005655 9 7 -0.000000383 0.000001907 -0.000000534 10 6 -0.000000030 0.000000153 0.000000209 11 6 0.000000008 -0.000000340 -0.000001710 12 6 0.000000256 -0.000001341 0.000001468 13 6 -0.000000110 0.000000657 0.000000226 14 6 -0.000000267 0.000001137 -0.000003057 15 6 0.000000241 -0.000001223 -0.000001895 16 6 0.000000123 -0.000000549 -0.000000053 17 6 -0.000000391 0.000002383 0.000000587 18 6 0.000000206 -0.000001513 -0.000001799 19 6 -0.000000010 -0.000000166 -0.000000007 20 6 -0.000000496 0.000002861 0.000000658 21 6 0.000000404 -0.000001710 0.000004147 22 6 0.000000513 -0.000003248 -0.000002094 23 6 -0.000000210 0.000001570 0.000000434 24 6 0.000000131 -0.000000805 -0.000001537 25 6 0.000000018 0.000000625 0.000005549 26 6 0.000000273 -0.000001730 -0.000002004 27 6 -0.000000173 0.000000873 -0.000000844 28 6 0.000000137 -0.000001076 -0.000001725 29 6 -0.000000300 0.000001587 -0.000000573 30 6 -0.000000179 0.000000591 -0.000000997 31 6 -0.000000135 0.000001384 -0.000000814 32 1 0.000000211 -0.000001384 -0.000002163 33 1 0.000000282 -0.000001485 0.000001604 34 1 0.000000465 -0.000002536 0.000001072 35 1 -0.000000436 0.000002161 -0.000002703 36 1 -0.000000368 0.000001736 -0.000003036 37 1 -0.000000216 0.000000695 -0.000004419 38 1 -0.000000253 0.000001793 0.000001903 39 1 -0.000000549 0.000003375 0.000000801 40 1 0.000000209 -0.000001160 -0.000000187 41 1 -0.000000716 0.000004199 0.000000931 42 1 0.000000575 -0.000002819 0.000003721 43 1 0.000000709 -0.000004349 -0.000002296 44 1 -0.000000143 0.000001629 0.000006535 45 1 0.000000481 -0.000003062 -0.000002605 46 1 -0.000000294 0.000001648 -0.000000450 47 1 0.000000277 -0.000001837 -0.000002136 48 1 -0.000000503 0.000002915 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006535 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000015 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= -3.64D-12 DEPred=-4.94D-11 R= 7.36D-02 Trust test= 7.36D-02 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00157 0.00319 0.00368 0.00512 0.00603 Eigenvalues --- 0.00882 0.00939 0.01195 0.01473 0.01505 Eigenvalues --- 0.01710 0.01868 0.01955 0.02101 0.02103 Eigenvalues --- 0.02148 0.02162 0.02175 0.02197 0.02207 Eigenvalues --- 0.02214 0.02219 0.02231 0.02248 0.02256 Eigenvalues --- 0.02270 0.02278 0.02289 0.02323 0.02474 Eigenvalues --- 0.02515 0.02688 0.02878 0.03348 0.03923 Eigenvalues --- 0.04950 0.05201 0.05312 0.05577 0.05612 Eigenvalues --- 0.05694 0.06032 0.06455 0.06551 0.06970 Eigenvalues --- 0.07647 0.08354 0.08505 0.09313 0.12326 Eigenvalues --- 0.14640 0.15302 0.15581 0.15918 0.15983 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16008 Eigenvalues --- 0.16030 0.16093 0.16157 0.16441 0.17079 Eigenvalues --- 0.17562 0.19486 0.20367 0.21985 0.22240 Eigenvalues --- 0.22828 0.23054 0.23348 0.23936 0.24088 Eigenvalues --- 0.24215 0.24767 0.24837 0.25019 0.25200 Eigenvalues --- 0.25406 0.25864 0.26139 0.26603 0.27412 Eigenvalues --- 0.28497 0.29129 0.29728 0.30496 0.31956 Eigenvalues --- 0.32546 0.32716 0.33695 0.34516 0.34520 Eigenvalues --- 0.34589 0.34659 0.34717 0.34911 0.35076 Eigenvalues --- 0.35436 0.35489 0.35554 0.35585 0.35658 Eigenvalues --- 0.35740 0.35808 0.36035 0.36066 0.36239 Eigenvalues --- 0.36390 0.40542 0.41464 0.42083 0.42613 Eigenvalues --- 0.43040 0.43545 0.44317 0.45916 0.46499 Eigenvalues --- 0.46558 0.46831 0.47521 0.47792 0.47934 Eigenvalues --- 0.48005 0.49220 0.50113 0.50145 0.52046 Eigenvalues --- 0.52439 0.53587 0.55127 0.56419 0.61209 Eigenvalues --- 0.64372 0.65391 1.28908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.60812509D-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= 1.56800694D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000469 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 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.84880 0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 -0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 0.00000 0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 -0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 -0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 -0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 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0.00000 0.00000 0.00000 3.13860 D30 -0.92100 -0.00000 0.00000 -0.00000 -0.00000 -0.92100 D31 1.25064 -0.00000 0.00000 -0.00000 -0.00000 1.25064 D32 -2.98688 0.00000 0.00000 -0.00000 -0.00000 -2.98688 D33 -2.99180 -0.00000 0.00000 -0.00000 -0.00000 -2.99181 D34 -0.82016 -0.00000 0.00000 -0.00000 -0.00000 -0.82016 D35 1.22550 -0.00000 0.00000 -0.00000 -0.00000 1.22550 D36 1.17502 -0.00000 0.00000 -0.00000 -0.00000 1.17502 D37 -2.93652 -0.00000 0.00000 -0.00000 -0.00000 -2.93652 D38 -0.89086 -0.00000 0.00000 -0.00000 -0.00000 -0.89086 D39 1.23023 -0.00000 0.00000 -0.00000 -0.00000 1.23023 D40 -0.85392 -0.00000 0.00000 -0.00000 -0.00000 -0.85392 D41 -2.96111 -0.00000 0.00000 -0.00000 -0.00000 -2.96111 D42 -2.99817 -0.00000 0.00000 -0.00000 -0.00000 -2.99817 D43 1.20087 -0.00000 0.00000 -0.00000 -0.00000 1.20087 D44 -0.90632 -0.00000 0.00000 -0.00000 -0.00000 -0.90632 D45 -0.88798 0.00000 0.00000 -0.00000 -0.00000 -0.88798 D46 -2.97212 -0.00000 0.00000 -0.00000 -0.00000 -2.97212 D47 1.20387 0.00000 0.00000 -0.00000 -0.00000 1.20387 D48 -3.07139 -0.00000 0.00000 -0.00000 -0.00000 -3.07139 D49 0.06378 -0.00000 0.00000 -0.00000 -0.00000 0.06378 D50 1.14894 -0.00000 0.00000 -0.00000 -0.00000 1.14894 D51 -1.99907 -0.00000 0.00000 -0.00000 -0.00000 -1.99907 D52 -0.96975 0.00000 0.00000 -0.00000 -0.00000 -0.96976 D53 2.16542 0.00000 0.00000 -0.00000 -0.00000 2.16542 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98381 0.00000 0.00000 -0.00000 -0.00000 -0.98381 D56 -3.07151 0.00000 0.00000 -0.00000 -0.00000 -3.07152 D57 -1.07249 -0.00000 0.00000 -0.00000 -0.00000 -1.07249 D58 3.10833 -0.00000 0.00000 -0.00000 -0.00000 3.10833 D59 1.02062 -0.00000 0.00000 -0.00000 -0.00000 1.02062 D60 -3.12413 0.00000 0.00000 -0.00000 -0.00000 -3.12413 D61 1.05669 0.00000 0.00000 -0.00000 -0.00000 1.05669 D62 -1.03101 0.00000 0.00000 -0.00000 -0.00000 -1.03101 D63 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 D64 -1.22218 0.00000 0.00000 0.00000 0.00000 -1.22218 D65 -2.17096 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0.00000 0.00000 3.13449 D84 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D85 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00302 D86 -3.12333 -0.00000 0.00000 -0.00000 -0.00000 -3.12333 D87 3.13044 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92629 -0.00000 0.00000 -0.00000 -0.00000 -2.92630 D90 0.21693 -0.00000 0.00000 -0.00000 -0.00000 0.21693 D91 0.22998 -0.00000 0.00000 -0.00000 -0.00000 0.22998 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 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D96 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D97 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 -0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13064 -0.00000 0.00000 -0.00000 -0.00000 -3.13064 D102 0.02405 -0.00000 0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 -0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11916 0.00000 0.00000 -0.00000 -0.00000 -3.11916 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 0.00000 0.00000 0.00000 0.00000 3.13695 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 3.12347 -0.00000 0.00000 0.00000 0.00000 3.12347 D112 -0.01142 0.00000 0.00000 0.00000 0.00000 -0.01142 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 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 -0.00000 0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.125892D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763100 -1.701516 2.596170 2 9 0 -3.549690 -0.999411 1.766646 3 9 0 -6.991895 -0.956782 -1.398830 4 8 0 -0.814837 0.236346 -1.265763 5 7 0 -2.119015 2.019102 0.700623 6 7 0 1.555725 -1.052756 0.249885 7 7 0 -1.848817 2.725727 -0.421664 8 7 0 -3.658584 3.572141 0.623540 9 7 0 8.632996 0.990616 -1.670379 10 6 0 -1.514117 -0.222425 -0.134665 11 6 0 -0.878742 -1.580942 0.288742 12 6 0 -1.367020 0.817480 1.003908 13 6 0 -2.998757 -0.433021 -0.467686 14 6 0 -0.818933 -2.561898 -0.886673 15 6 0 0.489453 -1.408522 0.897784 16 6 0 -3.943049 -0.805870 0.487416 17 6 0 -3.470915 -0.247679 -1.767037 18 6 0 2.658960 -0.984349 1.074872 19 6 0 -5.286157 -0.988149 0.208288 20 6 0 -4.810086 -0.419961 -2.100245 21 6 0 -3.203584 2.529753 1.300518 22 6 0 2.417506 -1.300519 2.383250 23 6 0 -5.695430 -0.787291 -1.100552 24 6 0 3.953996 -0.573998 0.498486 25 6 0 -2.799144 3.644563 -0.421983 26 6 0 5.152198 -0.726598 1.207358 27 6 0 3.990380 -0.016953 -0.785707 28 6 0 6.357604 -0.323821 0.655600 29 6 0 5.190394 0.387326 -1.349025 30 6 0 6.379627 0.236270 -0.627186 31 6 0 7.625809 0.653174 -1.204243 32 1 0 -1.530274 -1.997726 1.061569 33 1 0 -0.312845 1.081527 1.107279 34 1 0 -1.734958 0.429360 1.952538 35 1 0 -0.160246 -2.178872 -1.666865 36 1 0 -1.815064 -2.714639 -1.308678 37 1 0 -0.436416 -3.527140 -0.546832 38 1 0 -1.012597 1.183178 -1.366205 39 1 0 -2.758081 0.032965 -2.532508 40 1 0 -5.983072 -1.274434 0.985479 41 1 0 -5.164002 -0.273650 -3.113395 42 1 0 -3.612903 2.120631 2.212757 43 1 0 3.102416 -1.307353 3.218117 44 1 0 -2.866808 4.390538 -1.200588 45 1 0 5.152737 -1.174307 2.194871 46 1 0 3.064071 0.097173 -1.335994 47 1 0 7.280635 -0.446762 1.210466 48 1 0 5.210030 0.820290 -2.342683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447609 0.000000 3 F 8.755262 4.676626 0.000000 4 O 4.599970 4.266382 6.292640 0.000000 5 N 5.073725 3.506374 6.083465 2.957325 0.000000 6 N 2.560116 5.326225 8.705704 3.094921 4.810736 7 N 5.960697 4.643094 6.400545 2.824647 1.353460 8 N 7.159191 4.713558 5.975959 4.773247 2.188183 9 N 9.348063 12.813712 15.748122 9.486527 11.058263 10 C 3.851090 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107465 6.372449 2.392301 3.829913 12 C 3.663066 2.940562 6.368703 2.407079 1.449611 13 C 5.014765 2.369928 4.133583 2.419605 2.855135 14 C 3.920878 4.115642 6.398763 2.823809 5.019490 15 C 1.745062 4.151743 7.838946 3.014581 4.311796 16 C 5.234202 1.352264 3.588337 3.734375 3.369425 17 C 6.251248 3.613616 3.610499 2.745962 3.613209 18 C 2.534356 6.247089 9.962880 4.363019 5.655954 19 C 6.542506 2.333222 2.343790 4.864660 4.395082 20 C 7.399939 4.108187 2.353817 4.133898 4.586475 21 C 5.942805 3.576599 5.813235 4.189465 1.340495 22 C 1.715573 6.006521 10.146877 5.111291 5.867805 23 C 7.497611 3.587480 1.341089 4.989520 4.889869 24 C 3.981632 7.621976 11.115703 5.148883 6.606548 25 C 7.097844 5.188440 6.301251 4.033036 2.089245 26 C 4.705682 8.724110 12.422729 6.530627 7.788850 27 C 4.968921 8.020747 11.039455 4.835775 6.609039 28 C 6.079665 9.992264 13.521481 7.446431 8.794565 29 C 6.287190 9.381872 12.256316 6.007706 7.764741 30 C 6.759468 10.288279 13.446800 7.222748 8.784559 31 C 8.190511 11.681139 14.707382 8.451156 10.022767 32 H 2.775303 2.360468 6.080003 3.304452 4.075758 33 H 3.334634 3.904130 7.419231 2.568590 2.075250 34 H 3.345922 2.317152 6.386583 3.352810 2.059629 35 H 4.387927 4.966735 6.945270 2.534295 5.202380 36 H 4.787608 3.925373 5.467885 3.116185 5.151502 37 H 3.827558 4.629695 7.092739 3.850180 5.928581 38 H 5.212962 4.584243 6.350787 0.972465 2.488917 39 H 6.458366 4.491678 4.493329 2.328563 3.847893 40 H 6.948925 2.570448 2.608363 5.836198 5.085220 41 H 8.352753 5.191101 2.597613 4.752797 5.392160 42 H 5.822819 3.152407 5.825086 4.845596 2.128041 43 H 2.452464 6.815579 11.105594 6.150858 6.683293 44 H 8.043925 6.190505 6.756440 4.633805 3.130097 45 H 4.439358 8.714712 12.667048 7.041155 8.081399 46 H 4.898129 7.387199 10.111242 3.882039 5.891179 47 H 6.780327 10.858669 14.518046 8.493233 9.731076 48 H 7.108232 9.845334 12.366723 6.148152 8.025818 6 7 8 9 10 6 N 0.000000 7 N 5.130187 0.000000 8 N 6.979850 2.254800 0.000000 9 N 7.612527 10.697584 12.767509 0.000000 10 C 3.203320 2.980938 4.424064 10.334109 0.000000 11 C 2.491409 4.471366 5.864628 10.046106 1.558378 12 C 3.550883 2.430184 3.603346 10.352880 1.548996 13 C 4.652127 3.361870 4.203268 11.780107 1.536037 14 C 3.034513 5.407021 6.926095 10.127858 2.553808 15 C 1.297412 4.929550 6.487559 8.869534 2.546973 16 C 5.509436 4.205284 4.389354 12.885665 2.574316 17 C 5.475695 3.644499 4.510111 12.167473 2.548398 18 C 1.379280 6.026967 7.802349 6.864838 4.411132 19 C 6.842313 5.099512 4.859802 14.184067 3.864225 20 C 6.815210 4.634878 4.968081 13.523719 3.842647 21 C 6.048902 2.199934 1.323592 12.300398 3.533911 22 C 2.314152 6.502285 7.984877 7.766179 4.791643 23 C 7.380609 5.253438 5.111348 14.449548 4.328439 24 C 2.458194 6.738508 8.669341 5.389345 5.515863 25 C 6.440582 1.321886 1.355359 11.802363 4.085027 26 C 3.736008 7.974113 9.820890 4.831785 6.818723 27 C 2.841283 6.461504 8.565875 4.832362 5.546671 28 C 4.873808 8.820748 10.747259 3.509321 7.911940 29 C 4.223881 7.475199 9.609290 3.509806 6.840829 30 C 5.069603 8.599240 10.651668 2.595181 7.922385 31 C 6.470750 9.730182 11.798249 1.159990 9.243858 32 H 3.327941 4.961095 5.978711 10.940101 2.140779 33 H 2.963417 2.720344 4.198944 9.367589 2.164664 34 H 3.990525 3.305011 3.917096 10.997046 2.197729 35 H 2.808313 5.334500 7.110448 9.347020 2.829892 36 H 4.068561 5.512305 6.830492 11.091515 2.771282 37 H 3.275050 6.411621 7.883649 10.194445 3.500352 38 H 3.769274 1.992706 4.082582 9.652310 1.934924 39 H 5.246849 3.540253 4.826728 11.463726 2.713360 40 H 7.577842 5.922280 5.387349 15.027092 4.725781 41 H 7.554693 5.218442 5.569656 13.929747 4.711382 42 H 6.374791 3.227741 2.152807 12.896423 3.924946 43 H 3.356706 7.350404 8.732262 7.730807 5.807804 44 H 7.161852 2.101101 2.150378 12.001070 4.923961 45 H 4.090996 8.430794 10.131003 5.633760 7.125992 46 H 2.472339 5.646393 7.817241 5.650043 4.743958 47 H 5.836484 9.801807 11.668872 3.492020 8.899852 48 H 4.856301 7.559651 9.747998 3.492521 7.153793 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075598 0.000000 15 C 1.507521 2.900490 3.870881 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838210 4.492067 17 C 3.566956 3.638554 1.394847 3.628176 4.912570 18 C 3.672773 4.411365 5.890095 4.293258 2.217667 19 C 4.447829 4.387818 2.448940 4.861247 5.831792 20 C 4.744533 4.798096 2.438510 4.689345 6.168512 21 C 4.829740 2.528403 3.456375 6.032850 5.413938 22 C 3.915463 4.550949 6.181933 4.770536 2.436321 23 C 5.075480 5.073379 2.792502 5.193765 6.529322 24 C 4.940981 5.523122 7.020979 5.352687 3.585935 25 C 5.612395 3.475132 4.082723 6.531259 6.171736 26 C 6.160033 6.702669 8.326466 6.588452 4.722505 27 C 5.225788 5.709706 7.008730 5.442098 4.126390 28 C 7.353887 7.816247 9.424182 7.674000 5.972473 29 C 6.587168 6.980044 8.277193 6.709970 5.511086 30 C 7.538243 7.937809 9.403589 7.727635 6.302779 31 C 8.918950 9.261420 10.705314 9.041637 7.719889 32 H 1.093373 2.820525 2.635027 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184079 2.624484 34 H 2.746386 1.088996 2.863280 4.224671 3.072185 35 H 2.167523 4.191355 3.541634 1.090540 2.755535 36 H 2.171110 4.245546 2.704474 1.092564 3.447494 37 H 2.163683 4.706011 4.018138 1.092475 2.726296 38 H 3.224457 2.424209 2.713719 3.780615 3.754825 39 H 3.754473 3.880304 2.130390 3.633509 4.938752 40 H 5.160772 5.067976 3.424295 5.641884 6.474508 41 H 5.625567 5.706122 3.422494 5.392031 7.024176 42 H 4.987896 2.864176 3.752744 6.272066 5.568968 43 H 4.950324 5.421576 7.181498 5.813790 3.495962 44 H 6.467541 4.458241 4.880705 7.254565 7.021165 45 H 6.338567 6.920466 8.607298 6.861644 4.845979 46 H 4.582752 5.062465 6.147597 4.727607 3.726331 47 H 8.289233 8.742020 10.415483 8.629877 6.866069 48 H 7.054322 7.379517 8.512966 7.064528 6.144272 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796654 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512025 4.146744 6.838804 4.231514 4.779837 22 C 6.655488 7.280581 1.367523 8.010896 8.550742 23 C 2.364916 2.384082 8.635226 1.385969 1.384973 24 C 7.900456 7.769709 1.475712 9.253981 9.142552 25 C 4.684216 4.172529 7.311518 5.295706 4.835370 26 C 9.124041 9.134247 2.510025 10.489319 10.501494 27 C 8.073570 7.529088 2.484006 9.380053 8.907223 28 C 10.313298 10.122982 3.780483 11.671273 11.503096 29 C 9.392338 8.694610 3.763632 10.680603 10.061095 30 C 10.434847 9.928074 4.269692 11.759581 11.305318 31 C 11.782572 11.147446 5.704860 13.092290 12.514229 32 H 2.751664 3.850944 4.310081 3.981707 4.821159 33 H 4.138221 4.472347 3.619464 5.461280 5.724321 34 H 2.923703 4.160188 4.698446 4.202708 5.157791 35 H 4.564609 3.834067 4.109980 5.586500 4.990250 36 H 3.376044 3.006298 5.356502 4.162985 3.855163 37 H 4.557571 4.631625 4.321697 5.526000 5.585395 38 H 3.997470 2.872516 4.912979 5.045494 4.186859 39 H 3.350781 1.082977 6.587295 3.865981 2.145394 40 H 2.151584 3.865424 8.647362 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413240 4.633337 7.090271 4.059827 5.146828 43 H 7.572766 8.317653 2.212348 8.917910 9.574973 44 H 5.568690 4.711568 8.037490 6.063700 5.265607 45 H 9.261991 9.535341 2.740329 10.627873 10.875427 46 H 7.296577 6.558259 2.673215 8.560902 7.928042 47 H 11.252681 11.158001 4.654811 12.618309 12.535831 48 H 9.717650 8.765315 4.630805 10.952071 10.099491 21 22 23 24 25 21 C 0.000000 22 C 6.887666 0.000000 23 C 4.793455 8.844207 0.000000 24 C 7.842669 2.537907 9.783344 0.000000 25 C 2.091263 7.715997 5.337627 8.015511 0.000000 26 C 8.968366 3.031609 11.090589 1.400527 9.218766 27 C 7.911457 3.763478 9.721495 1.400276 7.722476 28 C 9.998756 4.411700 12.189114 2.421695 10.037694 29 C 9.059190 4.946475 10.951832 2.422007 8.677656 30 C 10.040619 5.207961 12.127603 2.794165 9.793284 31 C 11.272583 6.619173 13.399294 4.229355 10.873821 32 H 4.832714 4.221126 4.846488 5.693969 5.970460 33 H 3.238992 3.841492 6.110582 4.617069 3.884518 34 H 2.644549 4.518955 5.146546 5.956945 4.136227 35 H 6.343375 4.880548 5.735457 4.918471 6.513518 36 H 6.019928 5.791780 4.337652 6.413286 6.495698 37 H 6.910562 4.657047 5.955720 5.393464 7.551913 38 H 3.704740 5.656216 5.087459 5.588540 3.184607 39 H 4.596141 7.261513 3.369174 7.389676 4.183258 40 H 4.721932 8.516111 2.161383 9.973620 6.026183 41 H 5.584347 9.420554 2.144243 9.811921 5.309299 42 H 1.080325 6.935356 4.875546 8.213264 3.150623 43 H 7.626676 1.079884 9.814451 2.942684 8.520575 44 H 3.135518 8.553128 5.900934 8.605628 1.080409 45 H 9.184118 2.744614 11.344264 2.162192 9.659288 46 H 7.221643 4.025466 8.807188 2.146568 6.913514 47 H 10.898926 5.074874 13.184651 3.404355 11.000263 48 H 9.326525 5.884766 11.093072 3.404981 8.707036 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803856 6.149270 8.073747 7.527737 8.391017 33 H 5.757259 4.827815 6.831831 6.066381 6.965057 34 H 7.023137 6.362129 8.230364 7.672196 8.516969 35 H 6.212272 4.762146 7.163619 5.942705 7.048673 36 H 7.669778 6.422942 8.738816 7.661609 8.736433 37 H 6.492521 5.654644 7.606957 6.901271 7.786408 38 H 6.948034 5.177555 7.789648 6.253861 7.489177 39 H 8.782714 6.971050 9.663698 8.043909 9.336451 40 H 11.150946 10.207258 12.381631 11.535064 12.558632 41 H 11.193662 9.449166 12.122511 10.524420 11.819333 42 H 9.270627 8.448074 10.383212 9.653428 10.557781 43 H 2.929511 4.299328 4.257943 5.300035 5.282919 44 H 9.812632 8.162054 10.524276 8.998124 10.152994 45 H 1.084263 3.402115 2.131757 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797706 0.000000 33 H 8.279423 3.311499 0.000000 34 H 9.881261 2.593544 1.778255 0.000000 35 H 8.298021 3.058455 4.283615 4.731033 0.000000 36 H 10.024128 2.492617 4.743878 4.530637 1.775885 37 H 9.105310 2.474386 4.898077 4.856640 1.774421 38 H 8.656165 4.034877 2.572568 3.479095 3.481419 39 H 10.486855 4.306810 4.508516 4.617310 3.519987 40 H 13.918053 4.511801 6.141405 4.678096 6.462062 41 H 12.964688 5.797133 6.571478 6.157617 5.546160 42 H 11.837988 4.756411 3.632107 2.540627 6.742257 43 H 6.622841 5.156465 4.671872 5.293208 5.938649 44 H 11.138353 6.907503 4.774781 5.187892 7.120396 45 H 4.583639 6.828253 6.012007 7.076074 6.644543 46 H 4.597385 5.589716 4.282767 5.827132 3.960565 47 H 2.675785 8.947613 7.746435 9.088409 8.163697 48 H 2.675810 8.059892 6.517103 8.175244 6.188018 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979979 4.815646 0.000000 39 H 3.152201 4.691203 2.393735 0.000000 40 H 4.970879 6.179649 6.022947 4.948343 0.000000 41 H 4.520046 6.286693 4.733834 2.493972 4.298048 42 H 6.246004 7.042920 4.522099 5.254199 4.318609 43 H 6.830368 5.623666 6.644703 8.319349 9.355845 44 H 7.183411 8.308058 3.708462 4.557881 6.825094 45 H 7.949700 6.655177 7.500023 9.294443 11.201736 46 H 5.631429 5.100179 4.218950 5.944176 9.440410 47 H 9.706755 8.492920 8.835929 10.724543 13.291410 48 H 7.932013 7.348984 6.309222 8.009165 11.863813 41 42 43 44 45 41 H 0.000000 42 H 6.042052 0.000000 43 H 10.463759 7.606400 0.000000 44 H 5.539909 4.166540 9.360691 0.000000 45 H 11.637181 9.364474 2.295332 10.334880 0.000000 46 H 8.426022 7.827515 4.765930 7.323021 4.294904 47 H 13.175536 11.236781 4.714742 11.497098 2.454857 48 H 10.459984 10.014343 6.315963 8.904289 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833755 0.0627198 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9421834516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9000661496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.77D-15 for 2784. 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 3.77D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2404 662. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 2 cycles NFock= 2 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 0.000000553 -0.000003477 -0.000002297 2 9 0.000000396 -0.000002235 -0.000000380 3 9 -0.000000345 0.000001999 0.000000463 4 8 -0.000000262 0.000001668 0.000000620 5 7 0.000000236 -0.000000887 0.000003254 6 7 0.000000013 -0.000000405 -0.000001614 7 7 -0.000000063 0.000000469 0.000004096 8 7 0.000000261 -0.000000685 0.000005674 9 7 -0.000000384 0.000001920 -0.000000509 10 6 -0.000000052 0.000000181 0.000000191 11 6 0.000000016 -0.000000356 -0.000001753 12 6 0.000000239 -0.000001307 0.000001512 13 6 -0.000000122 0.000000660 0.000000228 14 6 -0.000000261 0.000001152 -0.000003060 15 6 0.000000214 -0.000001225 -0.000001863 16 6 0.000000096 -0.000000568 -0.000000086 17 6 -0.000000372 0.000002362 0.000000616 18 6 0.000000206 -0.000001539 -0.000001797 19 6 0.000000043 -0.000000146 0.000000043 20 6 -0.000000483 0.000002851 0.000000649 21 6 0.000000473 -0.000001652 0.000004191 22 6 0.000000523 -0.000003233 -0.000002120 23 6 -0.000000270 0.000001572 0.000000385 24 6 0.000000121 -0.000000796 -0.000001550 25 6 -0.000000038 0.000000586 0.000005521 26 6 0.000000278 -0.000001802 -0.000002023 27 6 -0.000000182 0.000000913 -0.000000805 28 6 0.000000155 -0.000001111 -0.000001713 29 6 -0.000000340 0.000001629 -0.000000574 30 6 -0.000000191 0.000000597 -0.000000987 31 6 -0.000000120 0.000001378 -0.000000844 32 1 0.000000184 -0.000001372 -0.000002166 33 1 0.000000285 -0.000001474 0.000001604 34 1 0.000000485 -0.000002542 0.000001063 35 1 -0.000000430 0.000002161 -0.000002710 36 1 -0.000000364 0.000001738 -0.000003038 37 1 -0.000000216 0.000000695 -0.000004417 38 1 -0.000000271 0.000001771 0.000001908 39 1 -0.000000588 0.000003355 0.000000781 40 1 0.000000191 -0.000001155 -0.000000195 41 1 -0.000000711 0.000004197 0.000000925 42 1 0.000000584 -0.000002823 0.000003743 43 1 0.000000701 -0.000004345 -0.000002308 44 1 -0.000000153 0.000001611 0.000006533 45 1 0.000000477 -0.000003064 -0.000002609 46 1 -0.000000291 0.000001642 -0.000000449 47 1 0.000000278 -0.000001826 -0.000002136 48 1 -0.000000497 0.000002915 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006533 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000049 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 Trust test= 0.00D+00 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00127 0.00313 0.00371 0.00500 0.00635 Eigenvalues --- 0.00878 0.00939 0.01200 0.01477 0.01502 Eigenvalues --- 0.01724 0.01881 0.01959 0.02101 0.02103 Eigenvalues --- 0.02149 0.02163 0.02177 0.02197 0.02207 Eigenvalues --- 0.02214 0.02219 0.02234 0.02248 0.02255 Eigenvalues --- 0.02273 0.02278 0.02289 0.02324 0.02478 Eigenvalues --- 0.02517 0.02694 0.02893 0.03378 0.03940 Eigenvalues --- 0.04956 0.05189 0.05334 0.05590 0.05613 Eigenvalues --- 0.05697 0.06033 0.06462 0.06561 0.06970 Eigenvalues --- 0.07648 0.08345 0.08524 0.09312 0.12303 Eigenvalues --- 0.14622 0.15371 0.15598 0.15924 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16031 0.16095 0.16163 0.16449 0.17098 Eigenvalues --- 0.17567 0.19504 0.20600 0.21988 0.22252 Eigenvalues --- 0.22819 0.23069 0.23389 0.23951 0.24097 Eigenvalues --- 0.24211 0.24823 0.24866 0.25027 0.25178 Eigenvalues --- 0.25400 0.25860 0.26112 0.26630 0.27450 Eigenvalues --- 0.28528 0.29150 0.29747 0.30627 0.31989 Eigenvalues --- 0.32584 0.32713 0.33828 0.34516 0.34522 Eigenvalues --- 0.34592 0.34666 0.34806 0.34926 0.35096 Eigenvalues --- 0.35433 0.35490 0.35554 0.35587 0.35659 Eigenvalues --- 0.35741 0.35814 0.36038 0.36070 0.36236 Eigenvalues --- 0.36499 0.40622 0.41563 0.42086 0.42633 Eigenvalues --- 0.43098 0.43547 0.44394 0.45933 0.46556 Eigenvalues --- 0.46633 0.46834 0.47517 0.47791 0.47912 Eigenvalues --- 0.48009 0.49294 0.50045 0.50206 0.52073 Eigenvalues --- 0.52428 0.53580 0.55157 0.56423 0.61298 Eigenvalues --- 0.64512 0.65702 1.28976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-6.24577598D-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= 1.27058200D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007851 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45176 R11 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 0.00000 -0.00000 -0.00000 1.87495 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87558 -0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91076 A14 1.92111 0.00000 0.00000 0.00001 0.00001 1.92111 A15 1.94509 -0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 -0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 -0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 -0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 0.00000 0.00000 0.00000 2.14469 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90018 -0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 -0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 -0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18401 0.00000 0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11087 A59 2.25125 0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08399 0.00000 0.00000 0.00000 0.00000 2.08399 A62 2.13095 -0.00000 0.00000 -0.00000 -0.00000 2.13095 A63 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 0.00000 0.00000 -0.00000 -0.00000 2.08475 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07751 A66 2.00264 -0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12366 0.00000 0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 0.00000 0.00000 0.00000 0.00000 2.15687 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A71 2.07408 -0.00000 0.00000 0.00000 0.00000 2.07408 A72 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 0.00000 0.00000 -0.00000 -0.00000 2.07771 A74 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A75 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A76 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 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D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000471 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-4.689028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763095 -1.701556 2.596161 2 9 0 -3.549678 -0.999317 1.766673 3 9 0 -6.991909 -0.956779 -1.398775 4 8 0 -0.814839 0.236306 -1.265801 5 7 0 -2.118976 2.019108 0.700580 6 7 0 1.555716 -1.052765 0.249882 7 7 0 -1.848822 2.725702 -0.421737 8 7 0 -3.658543 3.572152 0.623517 9 7 0 8.632981 0.990699 -1.670317 10 6 0 -1.514111 -0.222436 -0.134687 11 6 0 -0.878750 -1.580954 0.288736 12 6 0 -1.366981 0.817487 1.003867 13 6 0 -2.998758 -0.433023 -0.467685 14 6 0 -0.818945 -2.561924 -0.886667 15 6 0 0.489446 -1.408541 0.897780 16 6 0 -3.943047 -0.805823 0.487439 17 6 0 -3.470924 -0.247732 -1.767040 18 6 0 2.658952 -0.984367 1.074870 19 6 0 -5.286158 -0.988097 0.208329 20 6 0 -4.810099 -0.420012 -2.100231 21 6 0 -3.203520 2.529780 1.300504 22 6 0 2.417499 -1.300552 2.383246 23 6 0 -5.695440 -0.787289 -1.100517 24 6 0 3.953986 -0.573998 0.498494 25 6 0 -2.799146 3.644541 -0.422043 26 6 0 5.152200 -0.726708 1.207323 27 6 0 3.990355 -0.016826 -0.785644 28 6 0 6.357605 -0.323909 0.655577 29 6 0 5.190366 0.387476 -1.348950 30 6 0 6.379612 0.236312 -0.627152 31 6 0 7.625793 0.653238 -1.204195 32 1 0 -1.530289 -1.997722 1.061566 33 1 0 -0.312801 1.081527 1.107204 34 1 0 -1.734895 0.429386 1.952513 35 1 0 -0.160244 -2.178918 -1.666857 36 1 0 -1.815074 -2.714653 -1.308680 37 1 0 -0.436448 -3.527168 -0.546810 38 1 0 -1.012616 1.183131 -1.366273 39 1 0 -2.758093 0.032871 -2.532530 40 1 0 -5.983073 -1.274342 0.985536 41 1 0 -5.164020 -0.273741 -3.113386 42 1 0 -3.612801 2.120682 2.212771 43 1 0 3.102409 -1.307388 3.218111 44 1 0 -2.866838 4.390494 -1.200666 45 1 0 5.152748 -1.174523 2.194788 46 1 0 3.064035 0.097381 -1.335897 47 1 0 7.280646 -0.446935 1.210407 48 1 0 5.209992 0.820539 -2.342564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447607 0.000000 3 F 8.755244 4.676625 0.000000 4 O 4.599993 4.266381 6.292641 0.000000 5 N 5.073746 3.506331 6.083475 2.957332 0.000000 6 N 2.560118 5.326215 8.705698 3.094920 4.810706 7 N 5.960741 4.643039 6.400516 2.824651 1.353459 8 N 7.159204 4.713489 5.975969 4.773264 2.188184 9 N 9.348057 12.813674 15.748130 9.486519 11.058180 10 C 3.851103 2.891755 5.669519 1.406714 2.467398 11 C 2.834503 3.107484 6.372441 2.392300 3.829912 12 C 3.663086 2.940547 6.368714 2.407078 1.449611 13 C 5.014765 2.369928 4.133582 2.419606 2.855137 14 C 3.920864 4.115684 6.398768 2.823801 5.019491 15 C 1.745062 4.151742 7.838936 3.014591 4.311789 16 C 5.234197 1.352264 3.588335 3.734376 3.369407 17 C 6.251244 3.613615 3.610499 2.745964 3.613237 18 C 2.534356 6.247071 9.962870 4.363027 5.655930 19 C 6.542494 2.333221 2.343790 4.864660 4.395070 20 C 7.399929 4.108187 2.353817 4.133901 4.586502 21 C 5.942807 3.576543 5.813269 4.189480 1.340496 22 C 1.715572 6.006505 10.146862 5.111309 5.867803 23 C 7.497598 3.587482 1.341088 4.989522 4.889878 24 C 3.981630 7.621952 11.115699 5.148885 6.606505 25 C 7.097878 5.188370 6.301222 4.033047 2.089245 26 C 4.705682 8.724097 12.422724 6.530642 7.788857 27 C 4.968916 8.020705 11.039454 4.835753 6.608919 28 C 6.079664 9.992245 13.521479 7.446441 8.794553 29 C 6.287184 9.381827 12.256318 6.007683 7.764617 30 C 6.759463 10.288245 13.446800 7.222741 8.784488 31 C 8.190506 11.681102 14.707386 8.451147 10.022688 32 H 2.775303 2.360492 6.079978 3.304449 4.075756 33 H 3.334681 3.904124 7.419239 2.568578 2.075251 34 H 3.345916 2.317146 6.386609 3.352809 2.059629 35 H 4.387910 4.966775 6.945297 2.534294 5.202386 36 H 4.787599 3.925433 5.467893 3.116162 5.151502 37 H 3.827535 4.629734 7.092730 3.850177 5.928580 38 H 5.213008 4.584224 6.350765 0.972465 2.488930 39 H 6.458365 4.491677 4.493329 2.328568 3.847936 40 H 6.948914 2.570451 2.608359 5.836199 5.085200 41 H 8.352741 5.191101 2.597616 4.752799 5.392197 42 H 5.822796 3.152362 5.825153 4.845609 2.128040 43 H 2.452465 6.815560 11.105576 6.150877 6.683293 44 H 8.043966 6.190431 6.756389 4.633813 3.130097 45 H 4.439360 8.714711 12.667035 7.041179 8.081454 46 H 4.898120 7.387143 10.111242 3.881993 5.890999 47 H 6.780329 10.858659 14.518044 8.493250 9.731093 48 H 7.108225 9.845280 12.366729 6.148117 8.025650 6 7 8 9 10 6 N 0.000000 7 N 5.130181 0.000000 8 N 6.979825 2.254801 0.000000 9 N 7.612528 10.697540 12.767425 0.000000 10 C 3.203308 2.980930 4.424066 10.334086 0.000000 11 C 2.491409 4.471364 5.864625 10.046109 1.558378 12 C 3.550844 2.430185 3.603346 10.352801 1.548997 13 C 4.652120 3.361845 4.203268 11.780096 1.536037 14 C 3.034521 5.407013 6.926100 10.127889 2.553808 15 C 1.297413 4.929562 6.487552 8.869534 2.546973 16 C 5.509429 4.205240 4.389319 12.885646 2.574317 17 C 5.475688 3.644498 4.510153 12.167480 2.548398 18 C 1.379279 6.026978 7.802328 6.864835 4.411125 19 C 6.842306 5.099467 4.859772 14.184054 3.864225 20 C 6.815205 4.634870 4.968124 13.523732 3.842648 21 C 6.048864 2.199933 1.323592 12.300296 3.533916 22 C 2.314154 6.502318 7.984872 7.766171 4.791646 23 C 7.380604 5.253410 5.111356 14.449552 4.328440 24 C 2.458195 6.738503 8.669302 5.389343 5.515850 25 C 6.440574 1.321886 1.355360 11.802313 4.085021 26 C 3.736001 7.974163 9.820907 4.831783 6.818723 27 C 2.841293 6.461414 8.565754 4.832363 5.546635 28 C 4.873803 8.820780 10.747257 3.509318 7.911936 29 C 4.223889 7.475105 9.609162 3.509808 6.840793 30 C 5.069603 8.599208 10.651599 2.595181 7.922363 31 C 6.470751 9.730142 11.798171 1.159990 9.243835 32 H 3.327943 4.961086 5.978699 10.940105 2.140776 33 H 2.963370 2.720355 4.198947 9.367491 2.164661 34 H 3.990470 3.305013 3.917094 10.996946 2.197731 35 H 2.808315 5.334502 7.110466 9.347047 2.829899 36 H 4.068564 5.512283 6.830496 11.091540 2.771279 37 H 3.275073 6.411616 7.883648 10.194505 3.500351 38 H 3.769286 1.992715 4.082600 9.652306 1.934921 39 H 5.246844 3.540277 4.826796 11.463743 2.713360 40 H 7.577838 5.922229 5.387299 15.027075 4.725783 41 H 7.554688 5.218445 5.569721 13.929770 4.711382 42 H 6.374737 3.227739 2.152808 12.896294 3.924953 43 H 3.356706 7.350442 8.732256 7.730792 5.807808 44 H 7.161853 2.101100 2.150379 12.001042 4.923952 45 H 4.090980 8.430891 10.131074 5.633759 7.126004 46 H 2.472358 5.646230 7.817058 5.650046 4.743902 47 H 5.836476 9.801872 11.668906 3.492015 8.899856 48 H 4.856313 7.559503 9.747817 3.492524 7.153746 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526728 2.528228 0.000000 14 C 1.532140 3.910867 3.075606 0.000000 15 C 1.507521 2.900478 3.870878 2.495281 0.000000 16 C 3.167053 3.088357 1.393888 3.838238 4.492064 17 C 3.566940 3.638571 1.394847 3.628159 4.912562 18 C 3.672772 4.411332 5.890088 4.293259 2.217665 19 C 4.447830 4.387820 2.448939 4.861270 5.831785 20 C 4.744519 4.798114 2.438511 4.689333 6.168504 21 C 4.829737 2.528401 3.456388 6.032857 5.413922 22 C 3.915463 4.550941 6.181929 4.770529 2.436321 23 C 5.075473 5.073391 2.792503 5.193772 6.529315 24 C 4.940981 5.523072 7.020970 5.352699 3.585935 25 C 5.612390 3.475133 4.082702 6.531254 6.171742 26 C 6.160024 6.702660 8.326465 6.588428 4.722498 27 C 5.225798 5.709595 7.008710 5.442159 4.126396 28 C 7.353881 7.816221 9.424179 7.673988 5.972468 29 C 6.587177 6.979933 8.277173 6.710029 5.511091 30 C 7.538244 7.937738 9.403577 7.727657 6.302778 31 C 8.918952 9.261344 10.705302 9.041664 7.719888 32 H 1.093373 2.820532 2.635013 2.149406 2.110282 33 H 2.842357 1.091646 3.462442 4.184070 2.624480 34 H 2.746381 1.088996 2.863295 4.224672 3.072154 35 H 2.167524 4.191352 3.541656 1.090540 2.755529 36 H 2.171109 4.245548 2.704480 1.092564 3.447493 37 H 2.163681 4.706008 4.018137 1.092475 2.726297 38 H 3.224459 2.424218 2.713701 3.780604 3.754848 39 H 3.754451 3.880325 2.130390 3.633473 4.938745 40 H 5.160780 5.067977 3.424296 5.641917 6.474504 41 H 5.625547 5.706142 3.422494 5.392008 7.024165 42 H 4.987891 2.864171 3.752773 6.272077 5.568936 43 H 4.950324 5.421570 7.181494 5.813784 3.495962 44 H 6.467535 4.458242 4.880674 7.254556 7.021177 45 H 6.338547 6.920495 8.607301 6.861585 4.845965 46 H 4.582771 5.062307 6.147566 4.727710 3.726341 47 H 8.289223 8.742018 10.415485 8.629847 6.866063 48 H 7.054338 7.379376 8.512941 7.064614 6.144281 16 17 18 19 20 16 C 0.000000 17 C 2.370030 0.000000 18 C 6.630485 6.796650 0.000000 19 C 1.383862 2.783039 7.992226 0.000000 20 C 2.756206 1.390715 8.135508 2.424625 0.000000 21 C 3.512011 4.146795 6.838765 4.231511 4.779893 22 C 6.655477 7.280578 1.367523 8.010881 8.550736 23 C 2.364916 2.384082 8.635219 1.385970 1.384973 24 C 7.900442 7.769709 1.475712 9.253968 9.142553 25 C 4.684165 4.172540 7.311523 5.295652 4.835373 26 C 9.124034 9.134250 2.510024 10.489310 10.501494 27 C 8.073544 7.529086 2.484005 9.380034 8.907227 28 C 10.313289 10.122986 3.780483 11.671264 11.503101 29 C 9.392312 8.694609 3.763631 10.680584 10.061102 30 C 10.434828 9.928076 4.269690 11.759566 11.305324 31 C 11.782552 11.147450 5.704858 13.092276 12.514238 32 H 2.751662 3.850914 4.310081 3.981696 4.821129 33 H 4.138222 4.472354 3.619431 5.461282 5.724330 34 H 2.923716 4.160212 4.698388 4.202726 5.157819 35 H 4.564645 3.834073 4.109973 5.586535 4.990263 36 H 3.376084 3.006265 5.356501 4.163020 3.855140 37 H 4.557590 4.631598 4.321709 5.526012 5.585371 38 H 3.997450 2.872501 4.913006 5.045470 4.186842 39 H 3.350781 1.082977 6.587297 3.865980 2.145394 40 H 2.151585 3.865424 8.647349 1.082440 3.409943 41 H 3.839248 2.163307 8.901987 3.399855 1.083114 42 H 3.413249 4.633402 7.090207 4.059855 5.146906 43 H 7.572753 8.317651 2.212347 8.917892 9.574967 44 H 5.568630 4.711565 8.037509 6.063632 5.265591 45 H 9.261990 9.535341 2.740327 10.627865 10.875422 46 H 7.296542 6.558252 2.673213 8.560877 7.928045 47 H 11.252678 11.158007 4.654811 12.618303 12.535836 48 H 9.717618 8.765314 4.630805 10.952050 10.099501 21 22 23 24 25 21 C 0.000000 22 C 6.887642 0.000000 23 C 4.793487 8.844196 0.000000 24 C 7.842611 2.537905 9.783340 0.000000 25 C 2.091262 7.716020 5.337598 8.015501 0.000000 26 C 8.968358 3.031614 11.090585 1.400527 9.218815 27 C 7.911324 3.763468 9.721490 1.400276 7.722379 28 C 9.998728 4.411701 12.189113 2.421695 10.037726 29 C 9.059050 4.946465 10.951829 2.422007 8.677554 30 C 10.040531 5.207954 12.127601 2.794163 9.793247 31 C 11.272486 6.619166 13.399295 4.229353 10.873776 32 H 4.832708 4.221127 4.846466 5.693971 5.970445 33 H 3.238990 3.841500 6.110590 4.617008 3.884527 34 H 2.644546 4.518915 5.146572 5.956872 4.136226 35 H 6.343390 4.880534 5.735483 4.918475 6.513528 36 H 6.019942 5.791776 4.337660 6.413293 6.495681 37 H 6.910562 4.657043 5.955713 5.393494 7.551908 38 H 3.704757 5.656258 5.087438 5.588559 3.184619 39 H 4.596206 7.261516 3.369173 7.389682 4.183300 40 H 4.721913 8.516095 2.161382 9.973606 6.026116 41 H 5.584417 9.420548 2.144243 9.811925 5.309321 42 H 1.080325 6.935302 4.875609 8.213179 3.150622 43 H 7.626651 1.079884 9.814438 2.942679 8.520603 44 H 3.135517 8.553166 5.900886 8.605636 1.080409 45 H 9.184160 2.744629 11.344256 2.162191 9.659389 46 H 7.221455 4.025450 8.807181 2.146568 6.913347 47 H 10.898930 5.074881 13.184650 3.404355 11.000331 48 H 9.326341 5.884754 11.093071 3.404982 8.706876 26 27 28 29 30 26 C 0.000000 27 C 2.413655 0.000000 28 C 1.385522 2.788421 0.000000 29 C 2.788797 1.385930 2.426240 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719991 3.720293 2.453950 2.454157 1.435191 32 H 6.803850 6.149279 8.073744 7.527746 8.391019 33 H 5.757254 4.827670 6.831803 6.066238 6.964967 34 H 7.023101 6.362004 8.230313 7.672070 8.516876 35 H 6.212237 4.762210 7.163596 5.942766 7.048690 36 H 7.669753 6.422993 8.738801 7.661659 8.736450 37 H 6.492499 5.654743 7.606954 6.901369 7.786456 38 H 6.948081 5.177522 7.789685 6.253827 7.489178 39 H 8.782722 6.971057 9.663709 8.043918 9.336461 40 H 11.150937 10.207236 12.381620 11.535042 12.558615 41 H 11.193664 9.449178 12.122518 10.524437 11.819347 42 H 9.270588 8.447923 10.383153 9.653269 10.557667 43 H 2.929522 4.299308 4.257946 5.300016 5.282908 44 H 9.812703 8.161973 10.524333 8.998038 10.152979 45 H 1.084263 3.402116 2.131758 3.872897 3.385114 46 H 3.392274 1.083462 3.871829 2.146069 3.393328 47 H 2.146757 3.872367 1.083963 3.408198 2.157617 48 H 3.872856 2.147719 3.408171 1.084066 2.156843 31 32 33 34 35 31 C 0.000000 32 H 9.797708 0.000000 33 H 8.279328 3.311515 0.000000 34 H 9.881164 2.593551 1.778254 0.000000 35 H 8.298044 3.058455 4.283596 4.731028 0.000000 36 H 10.024149 2.492621 4.743870 4.530651 1.775885 37 H 9.105365 2.474382 4.898073 4.856635 1.774422 38 H 8.656163 4.034874 2.572577 3.479103 3.481417 39 H 10.486869 4.306778 4.508525 4.617334 3.519975 40 H 13.918035 4.511800 6.141409 4.678113 6.462104 41 H 12.964707 5.797097 6.571488 6.157647 5.546163 42 H 11.837864 4.756404 3.632096 2.540619 6.742272 43 H 6.622827 5.156466 4.671885 5.293169 5.938635 44 H 11.138330 6.907486 4.774791 5.187891 7.120405 45 H 4.583639 6.828237 6.012056 7.076076 6.644471 46 H 4.597386 5.589731 4.282558 5.826972 3.960687 47 H 2.675782 8.947607 7.746437 9.088380 8.163654 48 H 2.675811 8.059906 6.516921 8.175094 6.188114 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979946 4.815641 0.000000 39 H 3.152139 4.691162 2.393731 0.000000 40 H 4.970929 6.179673 6.022924 4.948342 0.000000 41 H 4.520006 6.286656 4.733819 2.493971 4.298047 42 H 6.246031 7.042919 4.522114 5.254271 4.318620 43 H 6.830365 5.623661 6.644749 8.319355 9.355825 44 H 7.183383 8.308050 3.708470 4.557913 6.825010 45 H 7.949643 6.655103 7.500092 9.294446 11.201729 46 H 5.631517 5.100332 4.218869 5.944179 9.440383 47 H 9.706723 8.492890 8.835982 10.724555 13.291403 48 H 7.932090 7.349120 6.309157 8.009176 11.863789 41 42 43 44 45 41 H 0.000000 42 H 6.042143 0.000000 43 H 10.463754 7.606341 0.000000 44 H 5.539913 4.166541 9.360735 0.000000 45 H 11.637174 9.364483 2.295371 10.335002 0.000000 46 H 8.426036 7.827319 4.765904 7.322865 4.294903 47 H 13.175542 11.236751 4.714755 11.497192 2.454861 48 H 10.460007 10.014146 6.315939 8.904139 4.956926 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478199 4.303220 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833760 0.0627201 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9438695854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9017522223 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.000001 0.000005 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 4.16D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3132. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1330 231. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000198 -0.000003322 -0.000002536 2 9 0.000000332 -0.000002308 -0.000000212 3 9 -0.000000934 0.000002005 0.000000187 4 8 -0.000000752 0.000001966 0.000000125 5 7 -0.000001052 -0.000000607 0.000003673 6 7 -0.000000446 -0.000000780 -0.000000920 7 7 0.000000210 0.000000521 0.000003628 8 7 0.000000646 -0.000001322 0.000005230 9 7 -0.000000926 0.000001725 -0.000000360 10 6 0.000000039 -0.000000120 0.000000838 11 6 0.000000166 -0.000000173 -0.000001709 12 6 0.000000468 -0.000001494 0.000000740 13 6 -0.000000322 0.000000606 0.000000383 14 6 -0.000000357 0.000001042 -0.000003124 15 6 0.000000563 -0.000001130 -0.000002108 16 6 0.000001316 -0.000000230 -0.000000030 17 6 -0.000000743 0.000002628 0.000000157 18 6 0.000000663 -0.000000887 -0.000001326 19 6 -0.000001354 -0.000000177 -0.000000997 20 6 -0.000000174 0.000002817 0.000000553 21 6 0.000000845 -0.000001889 0.000004372 22 6 0.000000764 -0.000003608 -0.000002368 23 6 0.000000710 0.000001432 0.000001481 24 6 0.000000094 -0.000001074 -0.000001671 25 6 0.000000207 0.000000821 0.000005923 26 6 0.000000230 -0.000001440 -0.000002443 27 6 -0.000000204 0.000000885 -0.000000739 28 6 -0.000000457 -0.000001059 -0.000002077 29 6 0.000000088 0.000001322 -0.000000054 30 6 -0.000000123 0.000000665 -0.000001112 31 6 0.000000447 0.000001607 -0.000001007 32 1 0.000000271 -0.000001640 -0.000001899 33 1 0.000000380 -0.000001393 0.000001624 34 1 0.000000233 -0.000002520 0.000001068 35 1 -0.000000518 0.000002145 -0.000002557 36 1 -0.000000489 0.000001658 -0.000003124 37 1 -0.000000156 0.000000631 -0.000004531 38 1 0.000000027 0.000002013 0.000001908 39 1 -0.000000401 0.000003430 0.000000917 40 1 0.000000459 -0.000001177 -0.000000041 41 1 -0.000000745 0.000004217 0.000001027 42 1 0.000000261 -0.000002709 0.000003794 43 1 0.000000825 -0.000004356 -0.000002369 44 1 -0.000000227 0.000001669 0.000006566 45 1 0.000000448 -0.000003136 -0.000002285 46 1 -0.000000317 0.000001616 -0.000000509 47 1 0.000000312 -0.000001799 -0.000002044 48 1 -0.000000505 0.000002924 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006566 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000746 RMS 0.000000194 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 19 76 DE= 7.46D-11 DEPred=-4.69D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 2.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00185 0.00314 0.00355 0.00445 0.00609 Eigenvalues --- 0.00870 0.00932 0.01201 0.01468 0.01486 Eigenvalues --- 0.01723 0.01875 0.01957 0.02097 0.02103 Eigenvalues --- 0.02149 0.02163 0.02176 0.02196 0.02208 Eigenvalues --- 0.02212 0.02218 0.02232 0.02246 0.02254 Eigenvalues --- 0.02272 0.02277 0.02289 0.02325 0.02477 Eigenvalues --- 0.02518 0.02697 0.02894 0.03457 0.03930 Eigenvalues --- 0.04953 0.05183 0.05315 0.05587 0.05612 Eigenvalues --- 0.05693 0.06018 0.06511 0.06548 0.07054 Eigenvalues --- 0.07623 0.08225 0.08583 0.09309 0.12276 Eigenvalues --- 0.14369 0.15227 0.15703 0.15892 0.15992 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16012 Eigenvalues --- 0.16033 0.16093 0.16146 0.16429 0.17104 Eigenvalues --- 0.17513 0.19394 0.20424 0.21954 0.22247 Eigenvalues --- 0.22729 0.22942 0.23392 0.23941 0.24135 Eigenvalues --- 0.24284 0.24804 0.24844 0.25032 0.25182 Eigenvalues --- 0.25245 0.25846 0.26127 0.26629 0.27377 Eigenvalues --- 0.28497 0.29176 0.29703 0.30163 0.31954 Eigenvalues --- 0.32438 0.32579 0.33809 0.34509 0.34521 Eigenvalues --- 0.34591 0.34661 0.34846 0.34981 0.35076 Eigenvalues --- 0.35418 0.35489 0.35538 0.35586 0.35654 Eigenvalues --- 0.35730 0.35810 0.36037 0.36060 0.36265 Eigenvalues --- 0.36553 0.40472 0.41523 0.42073 0.42603 Eigenvalues --- 0.42970 0.43540 0.44287 0.45754 0.46558 Eigenvalues --- 0.46758 0.46899 0.47512 0.47770 0.47927 Eigenvalues --- 0.47986 0.49203 0.49807 0.50151 0.52024 Eigenvalues --- 0.52432 0.53555 0.55083 0.56459 0.61350 Eigenvalues --- 0.64557 0.65612 1.28691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-4.00950396D-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: 0.36363 0.63637 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004819 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 3.29769 -0.00000 0.00000 -0.00000 0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 -0.00000 -0.00000 2.53317 R10 2.45176 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 -0.00000 -0.00000 -0.00000 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-3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14001 0.00000 -0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 -0.00000 0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-9.632596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701537 2.596163 2 9 0 -3.549681 -0.999379 1.766657 3 9 0 -6.991906 -0.956776 -1.398797 4 8 0 -0.814841 0.236326 -1.265784 5 7 0 -2.118998 2.019102 0.700600 6 7 0 1.555721 -1.052762 0.249882 7 7 0 -1.848819 2.725711 -0.421702 8 7 0 -3.658556 3.572152 0.623532 9 7 0 8.632990 0.990660 -1.670346 10 6 0 -1.514115 -0.222433 -0.134678 11 6 0 -0.878746 -1.580950 0.288735 12 6 0 -1.367004 0.817480 1.003887 13 6 0 -2.998759 -0.433024 -0.467686 14 6 0 -0.818938 -2.561911 -0.886676 15 6 0 0.489450 -1.408533 0.897779 16 6 0 -3.943047 -0.805854 0.487427 17 6 0 -3.470924 -0.247699 -1.767037 18 6 0 2.658956 -0.984359 1.074870 19 6 0 -5.286158 -0.988130 0.208310 20 6 0 -4.810098 -0.419978 -2.100234 21 6 0 -3.203549 2.529769 1.300512 22 6 0 2.417502 -1.300538 2.383247 23 6 0 -5.695437 -0.787288 -1.100530 24 6 0 3.953991 -0.573999 0.498489 25 6 0 -2.799139 3.644555 -0.422010 26 6 0 5.152197 -0.726636 1.207348 27 6 0 3.990371 -0.016907 -0.785683 28 6 0 6.357603 -0.323848 0.655597 29 6 0 5.190384 0.387383 -1.348994 30 6 0 6.379621 0.236291 -0.627167 31 6 0 7.625803 0.653207 -1.204217 32 1 0 -1.530280 -1.997729 1.061564 33 1 0 -0.312827 1.081524 1.107244 34 1 0 -1.734933 0.429369 1.952523 35 1 0 -0.160248 -2.178891 -1.666868 36 1 0 -1.815069 -2.714648 -1.308683 37 1 0 -0.436427 -3.527153 -0.546831 38 1 0 -1.012604 1.183156 -1.366236 39 1 0 -2.758093 0.032930 -2.532517 40 1 0 -5.983070 -1.274399 0.985510 41 1 0 -5.164020 -0.273680 -3.113384 42 1 0 -3.612852 2.120662 2.212765 43 1 0 3.102412 -1.307374 3.218113 44 1 0 -2.866814 4.390521 -1.200624 45 1 0 5.152738 -1.174383 2.194844 46 1 0 3.064059 0.097246 -1.335960 47 1 0 7.280636 -0.446817 1.210452 48 1 0 5.210018 0.820384 -2.342636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447601 0.000000 3 F 8.755252 4.676626 0.000000 4 O 4.599982 4.266382 6.292640 0.000000 5 N 5.073735 3.506360 6.083465 2.957326 0.000000 6 N 2.560117 5.326217 8.705704 3.094924 4.810723 7 N 5.960716 4.643075 6.400529 2.824646 1.353460 8 N 7.159196 4.713543 5.975970 4.773255 2.188183 9 N 9.348061 12.813692 15.748130 9.486527 11.058224 10 C 3.851095 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107470 6.372448 2.392301 3.829913 12 C 3.663075 2.940557 6.368704 2.407079 1.449612 13 C 5.014763 2.369928 4.133582 2.419605 2.855135 14 C 3.920872 4.115658 6.398770 2.823804 5.019490 15 C 1.745062 4.151739 7.838943 3.014588 4.311793 16 C 5.234195 1.352264 3.588337 3.734375 3.369418 17 C 6.251247 3.613616 3.610499 2.745963 3.613215 18 C 2.534356 6.247077 9.962878 4.363027 5.655944 19 C 6.542497 2.333222 2.343790 4.864660 4.395076 20 C 7.399934 4.108187 2.353817 4.133899 4.586480 21 C 5.942806 3.576588 5.813253 4.189473 1.340495 22 C 1.715573 6.006509 10.146870 5.111303 5.867805 23 C 7.497603 3.587481 1.341089 4.989520 4.889868 24 C 3.981631 7.621961 11.115704 5.148888 6.606529 25 C 7.097859 5.188420 6.301242 4.033041 2.089245 26 C 4.705682 8.724098 12.422729 6.530637 7.788847 27 C 4.968920 8.020728 11.039460 4.835772 6.608991 28 C 6.079665 9.992250 13.521483 7.446438 8.794555 29 C 6.287188 9.381851 12.256323 6.007701 7.764690 30 C 6.759467 10.288261 13.446805 7.222750 8.784526 31 C 8.190510 11.681120 14.707390 8.451156 10.022731 32 H 2.775301 2.360475 6.079993 3.304452 4.075760 33 H 3.334655 3.904127 7.419232 2.568587 2.075251 34 H 3.345921 2.317148 6.386588 3.352810 2.059628 35 H 4.387922 4.966750 6.945285 2.534292 5.202379 36 H 4.787604 3.925397 5.467895 3.116174 5.151502 37 H 3.827550 4.629710 7.092742 3.850177 5.928581 38 H 5.212981 4.584238 6.350781 0.972465 2.488920 39 H 6.458367 4.491678 4.493329 2.328564 3.847903 40 H 6.948914 2.570449 2.608362 5.836197 5.085211 41 H 8.352748 5.191101 2.597614 4.752798 5.392168 42 H 5.822811 3.152405 5.825119 4.845605 2.128041 43 H 2.452465 6.815564 11.105585 6.150870 6.683295 44 H 8.043943 6.190484 6.756422 4.633808 3.130097 45 H 4.439358 8.714704 12.667043 7.041168 8.081414 46 H 4.898126 7.387176 10.111248 3.882027 5.891110 47 H 6.780327 10.858658 14.518047 8.493243 9.731075 48 H 7.108230 9.845311 12.366732 6.148143 8.025751 6 7 8 9 10 6 N 0.000000 7 N 5.130183 0.000000 8 N 6.979838 2.254800 0.000000 9 N 7.612528 10.697562 12.767462 0.000000 10 C 3.203316 2.980933 4.424068 10.334100 0.000000 11 C 2.491409 4.471364 5.864631 10.046108 1.558378 12 C 3.550866 2.430184 3.603346 10.352844 1.548996 13 C 4.652125 3.361858 4.203276 11.780104 1.536037 14 C 3.034518 5.407015 6.926102 10.127874 2.553808 15 C 1.297412 4.929555 6.487557 8.869534 2.546974 16 C 5.509432 4.205266 4.389351 12.885657 2.574316 17 C 5.475696 3.644492 4.510132 12.167482 2.548398 18 C 1.379279 6.026972 7.802337 6.864837 4.411130 19 C 6.842311 5.099493 4.859801 14.184062 3.864225 20 C 6.815212 4.634868 4.968103 13.523731 3.842647 21 C 6.048885 2.199934 1.323592 12.300346 3.533917 22 C 2.314153 6.502301 7.984872 7.766176 4.791646 23 C 7.380609 5.253422 5.111360 14.449554 4.328439 24 C 2.458194 6.738505 8.669319 5.389344 5.515858 25 C 6.440577 1.321886 1.355359 11.802333 4.085026 26 C 3.736005 7.974129 9.820885 4.831785 6.818722 27 C 2.841287 6.461469 8.565823 4.832363 5.546659 28 C 4.873806 8.820756 10.747245 3.509320 7.911938 29 C 4.223884 7.475161 9.609233 3.509807 6.840816 30 C 5.069604 8.599224 10.651630 2.595181 7.922377 31 C 6.470751 9.730162 11.798206 1.159990 9.243850 32 H 3.327941 4.961092 5.978713 10.940103 2.140778 33 H 2.963396 2.720349 4.198942 9.367545 2.164663 34 H 3.990502 3.305011 3.917094 10.997002 2.197729 35 H 2.808317 5.334495 7.110457 9.347036 2.829893 36 H 4.068565 5.512294 6.830502 11.091530 2.771281 37 H 3.275060 6.411616 7.883654 10.194471 3.500351 38 H 3.769279 1.992706 4.082590 9.652307 1.934923 39 H 5.246853 3.540253 4.826755 11.463741 2.713360 40 H 7.577839 5.922259 5.387342 15.027084 4.725781 41 H 7.554697 5.218434 5.569684 13.929766 4.711382 42 H 6.374769 3.227741 2.152807 12.896360 3.924955 43 H 3.356706 7.350422 8.732257 7.730801 5.807807 44 H 7.161852 2.101101 2.150378 12.001049 4.923959 45 H 4.090990 8.430828 10.131018 5.633760 7.125996 46 H 2.472346 5.646332 7.817169 5.650044 4.743939 47 H 5.836481 9.801827 11.668869 3.492019 8.899853 48 H 4.856306 7.559593 9.747922 3.492521 7.153776 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528223 0.000000 14 C 1.532140 3.910868 3.075603 0.000000 15 C 1.507521 2.900485 3.870880 2.495283 0.000000 16 C 3.167048 3.088356 1.393887 3.838222 4.492064 17 C 3.566952 3.638558 1.394847 3.628174 4.912570 18 C 3.672773 4.411351 5.890093 4.293260 2.217666 19 C 4.447829 4.387817 2.448940 4.861259 5.831788 20 C 4.744530 4.798100 2.438510 4.689345 6.168511 21 C 4.829743 2.528403 3.456387 6.032858 5.413932 22 C 3.915463 4.550947 6.181932 4.770534 2.436321 23 C 5.075478 5.073380 2.792502 5.193772 6.529320 24 C 4.940981 5.523100 7.020976 5.352694 3.585935 25 C 5.612395 3.475133 4.082718 6.531258 6.171739 26 C 6.160030 6.702661 8.326466 6.588446 4.722502 27 C 5.225792 5.709661 7.008724 5.442123 4.126393 28 C 7.353885 7.816232 9.424181 7.674000 5.972471 29 C 6.587172 6.979998 8.277188 6.709995 5.511088 30 C 7.538245 7.937778 9.403586 7.727647 6.302779 31 C 8.918952 9.261386 10.705311 9.041652 7.719889 32 H 1.093373 2.820530 2.635021 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184075 2.624483 34 H 2.746385 1.088996 2.863283 4.224672 3.072174 35 H 2.167523 4.191352 3.541643 1.090540 2.755535 36 H 2.171110 4.245547 2.704479 1.092564 3.447494 37 H 2.163683 4.706010 4.018139 1.092475 2.726297 38 H 3.224458 2.424211 2.713714 3.780610 3.754834 39 H 3.754467 3.880309 2.130390 3.633500 4.938753 40 H 5.160774 5.067974 3.424295 5.641899 6.474504 41 H 5.625562 5.706126 3.422494 5.392028 7.024175 42 H 4.987901 2.864176 3.752764 6.272079 5.568957 43 H 4.950324 5.421575 7.181496 5.813788 3.495962 44 H 6.467540 4.458242 4.880697 7.254562 7.021170 45 H 6.338560 6.920472 8.607299 6.861626 4.845974 46 H 4.582759 5.062404 6.147589 4.727646 3.726335 47 H 8.289230 8.742013 10.415484 8.629871 6.866067 48 H 7.054329 7.379460 8.512960 7.064563 6.144275 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630490 6.796656 0.000000 19 C 1.383863 2.783039 7.992232 0.000000 20 C 2.756205 1.390715 8.135514 2.424625 0.000000 21 C 3.512029 4.146767 6.838785 4.231522 4.779862 22 C 6.655480 7.280582 1.367523 8.010887 8.550741 23 C 2.364916 2.384082 8.635224 1.385969 1.384973 24 C 7.900449 7.769713 1.475712 9.253976 9.142557 25 C 4.684202 4.172533 7.311518 5.295690 4.835371 26 C 9.124035 9.134252 2.510024 10.489314 10.501498 27 C 8.073560 7.529093 2.484006 9.380047 8.907231 28 C 10.313292 10.122988 3.780483 11.671268 11.503103 29 C 9.392328 8.694616 3.763631 10.680598 10.061105 30 C 10.434839 9.928081 4.269691 11.759576 11.305327 31 C 11.782563 11.147454 5.704860 13.092286 12.514239 32 H 2.751662 3.850933 4.310080 3.981702 4.821148 33 H 4.138220 4.472348 3.619449 5.461279 5.724322 34 H 2.923705 4.160194 4.698422 4.202711 5.157797 35 H 4.564623 3.834073 4.109981 5.586516 4.990259 36 H 3.376062 3.006290 5.356504 4.163002 3.855160 37 H 4.557580 4.631619 4.321703 5.526008 5.585391 38 H 3.997464 2.872512 4.912990 5.045487 4.186854 39 H 3.350781 1.082977 6.587302 3.865980 2.145394 40 H 2.151584 3.865424 8.647353 1.082440 3.409944 41 H 3.839248 2.163307 8.901994 3.399854 1.083114 42 H 3.413256 4.633368 7.090242 4.059849 5.146864 43 H 7.572757 8.317654 2.212347 8.917899 9.574972 44 H 5.568672 4.711566 8.037496 6.063679 5.265601 45 H 9.261986 9.535344 2.740328 10.627867 10.875427 46 H 7.296565 6.558263 2.673215 8.560895 7.928050 47 H 11.252677 11.158007 4.654810 12.618305 12.535837 48 H 9.717638 8.765322 4.630805 10.952066 10.099503 21 22 23 24 25 21 C 0.000000 22 C 6.887654 0.000000 23 C 4.793473 8.844202 0.000000 24 C 7.842640 2.537906 9.783344 0.000000 25 C 2.091263 7.716007 5.337618 8.015503 0.000000 26 C 8.968353 3.031610 11.090588 1.400527 9.218778 27 C 7.911401 3.763475 9.721497 1.400276 7.722436 28 C 9.998733 4.411699 12.189115 2.421695 10.037698 29 C 9.059129 4.946471 10.951836 2.422007 8.677612 30 C 10.040575 5.207958 12.127606 2.794164 9.793263 31 C 11.272534 6.619170 13.399299 4.229355 10.873795 32 H 4.832719 4.221125 4.846479 5.693969 5.970458 33 H 3.238988 3.841497 6.110583 4.617042 3.884520 34 H 2.644547 4.518940 5.146551 5.956914 4.136226 35 H 6.343383 4.880545 5.735471 4.918477 6.513520 36 H 6.019941 5.791779 4.337661 6.413292 6.495694 37 H 6.910568 4.657046 5.955723 5.393476 7.551913 38 H 3.704747 5.656234 5.087453 5.588548 3.184612 39 H 4.596166 7.261518 3.369174 7.389685 4.183271 40 H 4.721933 8.516099 2.161383 9.973612 6.026163 41 H 5.584376 9.420555 2.144243 9.811929 5.309305 42 H 1.080325 6.935332 4.875578 8.213224 3.150623 43 H 7.626664 1.079884 9.814444 2.942682 8.520587 44 H 3.135518 8.553144 5.900918 8.605628 1.080409 45 H 9.184123 2.744618 11.344260 2.162192 9.659319 46 H 7.221570 4.025461 8.807190 2.146568 6.913450 47 H 10.898914 5.074876 13.184652 3.404355 11.000278 48 H 9.326448 5.884762 11.093078 3.404981 8.706971 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788796 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453951 2.454156 1.435191 32 H 6.803854 6.149273 8.073746 7.527740 8.391018 33 H 5.757252 4.827757 6.831814 6.066322 6.965017 34 H 7.023119 6.362079 8.230339 7.672144 8.516929 35 H 6.212265 4.762173 7.163616 5.942733 7.048685 36 H 7.669772 6.422964 8.738815 7.661632 8.736444 37 H 6.492516 5.654681 7.606960 6.901309 7.786429 38 H 6.948051 5.177543 7.789661 6.253848 7.489177 39 H 8.782723 6.971060 9.663709 8.043921 9.336463 40 H 11.150938 10.207249 12.381623 11.535055 12.558624 41 H 11.193669 9.449180 12.122521 10.524436 11.819348 42 H 9.270601 8.448011 10.383177 9.653360 10.557726 43 H 2.929514 4.299321 4.257943 5.300028 5.282915 44 H 9.812653 8.162021 10.524290 8.998087 10.152982 45 H 1.084263 3.402115 2.131757 3.872895 3.385113 46 H 3.392273 1.083462 3.871828 2.146069 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797707 0.000000 33 H 8.279380 3.311507 0.000000 34 H 9.881219 2.593549 1.778255 0.000000 35 H 8.298036 3.058455 4.283606 4.731030 0.000000 36 H 10.024142 2.492618 4.743876 4.530643 1.775885 37 H 9.105334 2.474385 4.898076 4.856640 1.774421 38 H 8.656164 4.034876 2.572570 3.479097 3.481415 39 H 10.486869 4.306799 4.508518 4.617315 3.519986 40 H 13.918045 4.511799 6.141404 4.678098 6.462079 41 H 12.964706 5.797120 6.571480 6.157623 5.546167 42 H 11.837928 4.756418 3.632100 2.540625 6.742268 43 H 6.622835 5.156464 4.671879 5.293194 5.938647 44 H 11.138336 6.907500 4.774784 5.187891 7.120398 45 H 4.583640 6.828246 6.012021 7.076069 6.644522 46 H 4.597386 5.589721 4.282686 5.827071 3.960613 47 H 2.675784 8.947610 7.746428 9.088391 8.163688 48 H 2.675810 8.059897 6.517029 8.175184 6.188058 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979967 4.815643 0.000000 39 H 3.152182 4.691192 2.393734 0.000000 40 H 4.970902 6.179661 6.022940 4.948343 0.000000 41 H 4.520037 6.286686 4.733830 2.493972 4.298048 42 H 6.246026 7.042929 4.522107 5.254230 4.318625 43 H 6.830367 5.623664 6.644723 8.319355 9.355831 44 H 7.183402 8.308056 3.708465 4.557889 6.825068 45 H 7.949683 6.655154 7.500049 9.294450 11.201728 46 H 5.631464 5.100235 4.218922 5.944185 9.440401 47 H 9.706748 8.492913 8.835947 10.724554 13.291402 48 H 7.932046 7.349036 6.309199 8.009178 11.863805 41 42 43 44 45 41 H 0.000000 42 H 6.042090 0.000000 43 H 10.463759 7.606373 0.000000 44 H 5.539908 4.166540 9.360710 0.000000 45 H 11.637184 9.364465 2.295344 10.334920 0.000000 46 H 8.426037 7.827439 4.765922 7.322962 4.294904 47 H 13.175545 11.236755 4.714745 11.497124 2.454858 48 H 10.460004 10.014261 6.315955 8.904228 4.956924 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478198 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833756 0.0627199 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9427121263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9005948248 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= 0.000000 -0.000004 -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 3.11D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 3309 2997. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1141. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3419 3116. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 4 cycles NFock= 4 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 0.000000559 -0.000003527 -0.000002308 2 9 0.000000378 -0.000002283 -0.000000400 3 9 -0.000000391 0.000001993 0.000000418 4 8 -0.000000320 0.000001676 0.000000523 5 7 0.000000202 -0.000000808 0.000003286 6 7 -0.000000035 -0.000000398 -0.000001604 7 7 0.000000044 0.000000611 0.000004166 8 7 0.000000161 -0.000000695 0.000005648 9 7 -0.000000260 0.000001942 -0.000000593 10 6 -0.000000018 0.000000164 0.000000221 11 6 0.000000040 -0.000000373 -0.000001698 12 6 0.000000243 -0.000001334 0.000001446 13 6 -0.000000082 0.000000656 0.000000275 14 6 -0.000000266 0.000001138 -0.000003033 15 6 0.000000201 -0.000001193 -0.000001904 16 6 0.000000144 -0.000000543 -0.000000058 17 6 -0.000000448 0.000002391 0.000000524 18 6 0.000000281 -0.000001485 -0.000001765 19 6 -0.000000074 -0.000000171 -0.000000040 20 6 -0.000000473 0.000002865 0.000000658 21 6 0.000000368 -0.000001753 0.000004129 22 6 0.000000498 -0.000003241 -0.000002136 23 6 -0.000000166 0.000001570 0.000000471 24 6 0.000000082 -0.000000818 -0.000001541 25 6 0.000000091 0.000000540 0.000005545 26 6 0.000000246 -0.000001715 -0.000001984 27 6 -0.000000167 0.000000837 -0.000000818 28 6 0.000000188 -0.000001016 -0.000001858 29 6 -0.000000170 0.000001596 -0.000000536 30 6 -0.000000045 0.000000626 -0.000001053 31 6 -0.000000487 0.000001276 -0.000000655 32 1 0.000000200 -0.000001387 -0.000002158 33 1 0.000000272 -0.000001489 0.000001602 34 1 0.000000463 -0.000002552 0.000001088 35 1 -0.000000437 0.000002163 -0.000002708 36 1 -0.000000374 0.000001737 -0.000003037 37 1 -0.000000217 0.000000695 -0.000004416 38 1 -0.000000245 0.000001808 0.000001909 39 1 -0.000000535 0.000003375 0.000000806 40 1 0.000000220 -0.000001157 -0.000000180 41 1 -0.000000710 0.000004195 0.000000944 42 1 0.000000566 -0.000002833 0.000003741 43 1 0.000000708 -0.000004361 -0.000002295 44 1 -0.000000143 0.000001636 0.000006542 45 1 0.000000479 -0.000003063 -0.000002606 46 1 -0.000000303 0.000001652 -0.000000452 47 1 0.000000249 -0.000001843 -0.000002133 48 1 -0.000000520 0.000002898 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006542 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000032 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= -8.09D-11 DEPred=-9.63D-11 R= 8.40D-01 Trust test= 8.40D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00146 0.00318 0.00371 0.00502 0.00606 Eigenvalues --- 0.00868 0.00938 0.01201 0.01476 0.01496 Eigenvalues --- 0.01717 0.01866 0.01956 0.02100 0.02105 Eigenvalues --- 0.02148 0.02162 0.02174 0.02197 0.02207 Eigenvalues --- 0.02214 0.02219 0.02232 0.02246 0.02255 Eigenvalues --- 0.02271 0.02278 0.02289 0.02320 0.02475 Eigenvalues --- 0.02516 0.02692 0.02883 0.03460 0.03912 Eigenvalues --- 0.04950 0.05187 0.05322 0.05583 0.05612 Eigenvalues --- 0.05694 0.06017 0.06495 0.06560 0.06980 Eigenvalues --- 0.07655 0.08360 0.08531 0.09320 0.12281 Eigenvalues --- 0.14654 0.15286 0.15668 0.15917 0.15979 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16009 Eigenvalues --- 0.16028 0.16090 0.16166 0.16392 0.17092 Eigenvalues --- 0.17515 0.19282 0.20472 0.21989 0.22232 Eigenvalues --- 0.22828 0.23042 0.23331 0.23945 0.24056 Eigenvalues --- 0.24241 0.24776 0.24822 0.25008 0.25190 Eigenvalues --- 0.25325 0.25867 0.26155 0.26609 0.27265 Eigenvalues --- 0.28468 0.29163 0.29623 0.30496 0.31948 Eigenvalues --- 0.32477 0.32738 0.33569 0.34508 0.34519 Eigenvalues --- 0.34583 0.34665 0.34719 0.34925 0.35071 Eigenvalues --- 0.35439 0.35489 0.35550 0.35588 0.35654 Eigenvalues --- 0.35730 0.35820 0.36035 0.36074 0.36225 Eigenvalues --- 0.36376 0.40402 0.41554 0.42074 0.42612 Eigenvalues --- 0.43071 0.43560 0.44319 0.45802 0.46374 Eigenvalues --- 0.46608 0.46847 0.47515 0.47793 0.47936 Eigenvalues --- 0.47991 0.49059 0.49946 0.50193 0.52037 Eigenvalues --- 0.52445 0.53594 0.55137 0.56386 0.61030 Eigenvalues --- 0.64321 0.65302 1.28867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.76697671D-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= 1.45688015D-03 Quartic linear search produced a step of 0.19192. Iteration 1 RMS(Cart)= 0.00001691 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 0.00000 -0.00000 0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 -0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 -0.00000 0.00000 0.00000 2.56126 R15 2.19206 0.00000 -0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 0.00000 0.00000 -0.00000 0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 -0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 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 2.64661 -0.00000 -0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 -0.00000 -0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 -0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 -0.00000 0.00000 1.95225 A7 1.79218 -0.00000 -0.00000 0.00000 0.00000 1.79218 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 -0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91076 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 -0.00000 -0.00000 0.00000 -0.00000 1.92111 A15 1.94509 0.00000 -0.00000 0.00000 -0.00000 1.94509 A16 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 -0.00000 -0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 0.00000 -0.00000 0.00000 0.00000 1.87429 A21 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 -0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 0.00000 -0.00000 0.00000 0.00000 1.87802 A24 1.90042 0.00000 0.00000 -0.00000 0.00000 1.90042 A25 1.94867 -0.00000 -0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 0.00000 -0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 -0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 0.00000 -0.00000 0.00000 0.00000 1.92576 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 -0.00000 0.00000 -0.00000 0.00000 1.91847 A33 1.90018 0.00000 -0.00000 0.00000 0.00000 1.90018 A34 1.89799 0.00000 -0.00000 0.00000 -0.00000 1.89799 A35 1.89217 0.00000 -0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 -0.00000 0.00000 -0.00000 1.98579 A37 2.11334 0.00000 -0.00000 0.00000 0.00000 2.11334 A38 2.18401 -0.00000 0.00000 -0.00000 0.00000 2.18401 A39 2.08222 0.00000 0.00000 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1.92096 A58 2.11087 -0.00000 -0.00000 -0.00000 -0.00000 2.11087 A59 2.25125 0.00000 0.00000 0.00000 0.00000 2.25125 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08399 -0.00000 -0.00000 -0.00000 -0.00000 2.08398 A62 2.13095 0.00000 0.00000 -0.00000 0.00000 2.13095 A63 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A64 2.08475 -0.00000 0.00000 -0.00000 -0.00000 2.08475 A65 2.07751 -0.00000 -0.00000 -0.00000 -0.00000 2.07751 A66 2.00263 0.00000 -0.00000 0.00000 -0.00000 2.00263 A67 2.12366 -0.00000 0.00000 -0.00000 0.00000 2.12366 A68 2.15687 -0.00000 -0.00000 0.00000 -0.00000 2.15687 A69 2.10724 -0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A71 2.07408 -0.00000 -0.00000 -0.00000 -0.00000 2.07408 A72 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A73 2.07771 -0.00000 0.00000 -0.00000 0.00000 2.07771 A74 2.09798 -0.00000 -0.00000 -0.00000 -0.00000 2.09798 A75 2.08853 0.00000 0.00000 -0.00000 0.00000 2.08853 A76 2.09904 -0.00000 -0.00000 -0.00000 -0.00000 2.09904 A77 2.09560 0.00000 -0.00000 0.00000 0.00000 2.09560 A78 2.08828 0.00000 0.00000 -0.00000 0.00000 2.08828 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09502 0.00000 -0.00000 0.00000 0.00000 2.09502 A81 2.09729 0.00000 -0.00000 0.00000 -0.00000 2.09729 A82 2.09246 0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A84 3.14154 0.00000 0.00000 -0.00000 0.00000 3.14154 A85 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D1 0.00688 0.00000 -0.00000 0.00000 0.00000 0.00688 D2 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 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 -2.84308 0.00000 0.00001 0.00000 0.00001 -2.84307 D6 -0.75734 0.00000 0.00001 0.00000 0.00001 -0.75733 D7 1.35588 0.00000 0.00000 0.00000 0.00001 1.35589 D8 3.03743 0.00000 0.00000 -0.00000 -0.00000 3.03743 D9 0.00984 -0.00000 -0.00000 0.00000 0.00000 0.00984 D10 -1.02797 -0.00000 -0.00000 -0.00001 -0.00001 -1.02799 D11 1.05835 -0.00000 -0.00000 -0.00001 -0.00001 1.05834 D12 3.12150 -0.00000 -0.00000 -0.00001 -0.00001 3.12149 D13 1.97331 -0.00000 0.00000 -0.00001 -0.00001 1.97330 D14 -2.22355 -0.00000 0.00000 -0.00001 -0.00001 -2.22356 D15 -0.16040 -0.00000 0.00000 -0.00002 -0.00001 -0.16041 D16 -0.01601 0.00000 0.00000 -0.00000 -0.00000 -0.01601 D17 3.13210 0.00000 -0.00000 0.00000 0.00000 3.13210 D18 -3.02901 0.00000 -0.00000 0.00000 0.00000 -3.02900 D19 0.11910 0.00000 -0.00000 0.00001 0.00000 0.11911 D20 -0.00637 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13802 0.00000 -0.00000 0.00000 0.00000 -3.13801 D22 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00076 -0.00000 -0.00000 0.00000 0.00000 -0.00076 D25 3.13551 -0.00000 0.00000 -0.00000 -0.00000 3.13551 D26 0.01437 -0.00000 -0.00000 0.00000 0.00000 0.01437 D27 -3.13407 -0.00000 -0.00000 -0.00000 -0.00000 -3.13407 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 -0.92099 -0.00000 -0.00000 -0.00001 -0.00001 -0.92100 D31 1.25065 -0.00000 -0.00000 -0.00001 -0.00001 1.25064 D32 -2.98687 0.00000 -0.00000 -0.00001 -0.00001 -2.98688 D33 -2.99180 -0.00000 -0.00000 -0.00001 -0.00001 -2.99180 D34 -0.82015 -0.00000 -0.00000 -0.00001 -0.00001 -0.82016 D35 1.22551 -0.00000 -0.00000 -0.00001 -0.00001 1.22550 D36 1.17503 -0.00000 -0.00000 -0.00001 -0.00001 1.17502 D37 -2.93651 -0.00000 -0.00000 -0.00001 -0.00001 -2.93652 D38 -0.89085 -0.00000 -0.00000 -0.00001 -0.00001 -0.89086 D39 1.23023 -0.00000 -0.00000 -0.00000 -0.00001 1.23023 D40 -0.85391 -0.00000 -0.00000 -0.00000 -0.00001 -0.85392 D41 -2.96110 -0.00000 -0.00000 -0.00000 -0.00001 -2.96111 D42 -2.99817 -0.00000 -0.00000 -0.00000 -0.00001 -2.99817 D43 1.20087 -0.00000 -0.00000 -0.00000 -0.00001 1.20087 D44 -0.90631 -0.00000 -0.00000 -0.00000 -0.00000 -0.90632 D45 -0.88797 -0.00000 -0.00000 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1.93005 0.00000 -0.00000 0.00000 0.00000 1.93005 D64 -1.22217 0.00000 -0.00000 0.00000 -0.00000 -1.22217 D65 -2.17095 0.00000 -0.00000 0.00000 0.00000 -2.17095 D66 0.96002 0.00000 -0.00000 0.00000 -0.00000 0.96001 D67 -0.10470 0.00000 -0.00000 0.00000 -0.00000 -0.10470 D68 3.02626 -0.00000 -0.00000 0.00000 -0.00000 3.02626 D69 -0.00450 -0.00000 -0.00000 0.00000 -0.00000 -0.00450 D70 3.13090 0.00000 -0.00000 0.00000 -0.00000 3.13090 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 -3.13281 -0.00000 0.00000 -0.00000 0.00000 -3.13281 D74 0.01622 -0.00000 0.00000 -0.00000 0.00000 0.01622 D75 0.00276 0.00000 -0.00000 0.00000 -0.00000 0.00276 D76 -3.13139 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 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D84 -0.00675 0.00000 -0.00000 0.00000 -0.00000 -0.00675 D85 0.00302 0.00000 -0.00000 0.00000 -0.00000 0.00302 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 0.00409 0.00000 0.00000 -0.00000 0.00000 0.00409 D89 -2.92627 -0.00000 -0.00001 -0.00000 -0.00001 -2.92628 D90 0.21696 -0.00000 -0.00001 -0.00000 -0.00001 0.21694 D91 0.23001 -0.00000 -0.00001 -0.00000 -0.00002 0.22999 D92 -2.90995 -0.00000 -0.00001 -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 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D96 3.14072 0.00000 -0.00000 -0.00000 -0.00000 3.14072 D97 3.13966 0.00000 -0.00000 0.00000 0.00000 3.13966 D98 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00228 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-0.00111 0.00000 -0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 -0.00000 0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 0.00000 -0.00000 0.00000 3.13379 D120 -0.00495 -0.00000 0.00000 -0.00000 0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 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 0.000017 0.000004 NO Predicted change in Energy=-6.752450D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763101 -1.701533 2.596169 2 9 0 -3.549690 -0.999399 1.766651 3 9 0 -6.991898 -0.956780 -1.398821 4 8 0 -0.814837 0.236335 -1.265768 5 7 0 -2.119005 2.019103 0.700612 6 7 0 1.555721 -1.052758 0.249887 7 7 0 -1.848806 2.725722 -0.421678 8 7 0 -3.658567 3.572149 0.623526 9 7 0 8.632987 0.990644 -1.670370 10 6 0 -1.514117 -0.222430 -0.134667 11 6 0 -0.878745 -1.580947 0.288745 12 6 0 -1.367015 0.817479 1.003902 13 6 0 -2.998758 -0.433023 -0.467685 14 6 0 -0.818938 -2.561908 -0.886667 15 6 0 0.489451 -1.408528 0.897786 16 6 0 -3.943050 -0.805864 0.487420 17 6 0 -3.470917 -0.247688 -1.767037 18 6 0 2.658958 -0.984355 1.074872 19 6 0 -5.286159 -0.988142 0.208295 20 6 0 -4.810088 -0.419969 -2.100242 21 6 0 -3.203570 2.529762 1.300507 22 6 0 2.417506 -1.300534 2.383249 23 6 0 -5.695432 -0.787290 -1.100546 24 6 0 3.953993 -0.573998 0.498487 25 6 0 -2.799129 3.644563 -0.421998 26 6 0 5.152198 -0.726619 1.207349 27 6 0 3.990372 -0.016925 -0.785694 28 6 0 6.357603 -0.323835 0.655593 29 6 0 5.190384 0.387361 -1.349010 30 6 0 6.379621 0.236284 -0.627180 31 6 0 7.625801 0.653195 -1.204236 32 1 0 -1.530277 -1.997727 1.061574 33 1 0 -0.312839 1.081523 1.107270 34 1 0 -1.734953 0.429365 1.952533 35 1 0 -0.160251 -2.178885 -1.666861 36 1 0 -1.815070 -2.714647 -1.308671 37 1 0 -0.436423 -3.527148 -0.546823 38 1 0 -1.012595 1.183167 -1.366214 39 1 0 -2.758083 0.032949 -2.532510 40 1 0 -5.983073 -1.274420 0.985489 41 1 0 -5.164005 -0.273664 -3.113393 42 1 0 -3.612889 2.120646 2.212749 43 1 0 3.102418 -1.307371 3.218114 44 1 0 -2.866791 4.390535 -1.200607 45 1 0 5.152741 -1.174351 2.194852 46 1 0 3.064059 0.097217 -1.335973 47 1 0 7.280636 -0.446793 1.210450 48 1 0 5.210016 0.820347 -2.342658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447613 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599976 4.266383 6.292639 0.000000 5 N 5.073737 3.506373 6.083468 2.957324 0.000000 6 N 2.560116 5.326223 8.705702 3.094918 4.810727 7 N 5.960709 4.643093 6.400549 2.824647 1.353460 8 N 7.159203 4.713559 5.975967 4.773247 2.188183 9 N 9.348062 12.813704 15.748118 9.486521 11.058237 10 C 3.851095 2.891756 5.669519 1.406714 2.467397 11 C 2.834503 3.107467 6.372449 2.392301 3.829913 12 C 3.663077 2.940562 6.368704 2.407079 1.449611 13 C 5.014768 2.369928 4.133583 2.419605 2.855137 14 C 3.920872 4.115645 6.398764 2.823808 5.019491 15 C 1.745062 4.151744 7.838946 3.014583 4.311795 16 C 5.234205 1.352264 3.588337 3.734375 3.369426 17 C 6.251251 3.613616 3.610499 2.745962 3.613212 18 C 2.534356 6.247087 9.962879 4.363019 5.655949 19 C 6.542509 2.333222 2.343790 4.864660 4.395084 20 C 7.399941 4.108187 2.353817 4.133897 4.586478 21 C 5.942817 3.576599 5.813242 4.189466 1.340495 22 C 1.715573 6.006522 10.146877 5.111296 5.867810 23 C 7.497613 3.587480 1.341089 4.989520 4.889872 24 C 3.981632 7.621972 11.115702 5.148881 6.606536 25 C 7.097856 5.188440 6.301258 4.033036 2.089245 26 C 4.705683 8.724110 12.422728 6.530628 7.788849 27 C 4.968920 8.020739 11.039452 4.835767 6.609009 28 C 6.079665 9.992261 13.521480 7.446430 8.794559 29 C 6.287189 9.381862 12.256313 6.007697 7.764708 30 C 6.759468 10.288272 13.446797 7.222743 8.784538 31 C 8.190510 11.681131 14.707379 8.451150 10.022744 32 H 2.775302 2.360470 6.080002 3.304452 4.075760 33 H 3.334646 3.904129 7.419232 2.568590 2.075250 34 H 3.345933 2.317151 6.386583 3.352811 2.059628 35 H 4.387923 4.966738 6.945271 2.534294 5.202379 36 H 4.787603 3.925377 5.467886 3.116184 5.151503 37 H 3.827549 4.629699 7.092740 3.850180 5.928582 38 H 5.212971 4.584243 6.350787 0.972465 2.488916 39 H 6.458368 4.491678 4.493329 2.328562 3.847896 40 H 6.948927 2.570448 2.608363 5.836197 5.085221 41 H 8.352754 5.191101 2.597613 4.752797 5.392165 42 H 5.822830 3.152408 5.825092 4.845597 2.128041 43 H 2.452464 6.815581 11.105595 6.150863 6.683301 44 H 8.043937 6.190505 6.756447 4.633804 3.130097 45 H 4.439359 8.714715 12.667047 7.041159 8.081410 46 H 4.898127 7.387186 10.111238 3.882026 5.891136 47 H 6.780328 10.858669 14.518045 8.493234 9.731076 48 H 7.108230 9.845321 12.366718 6.148140 8.025775 6 7 8 9 10 6 N 0.000000 7 N 5.130177 0.000000 8 N 6.979840 2.254800 0.000000 9 N 7.612527 10.697557 12.767475 0.000000 10 C 3.203316 2.980938 4.424065 10.334101 0.000000 11 C 2.491409 4.471366 5.864630 10.046106 1.558379 12 C 3.550875 2.430184 3.603346 10.352862 1.548996 13 C 4.652125 3.361871 4.203272 11.780101 1.536037 14 C 3.034517 5.407021 6.926097 10.127867 2.553808 15 C 1.297412 4.929550 6.487559 8.869533 2.546973 16 C 5.509434 4.205284 4.389357 12.885658 2.574316 17 C 5.475692 3.644503 4.510118 12.167469 2.548398 18 C 1.379280 6.026962 7.802343 6.864837 4.411130 19 C 6.842312 5.099514 4.859807 14.184061 3.864226 20 C 6.815208 4.634883 4.968090 13.523716 3.842647 21 C 6.048893 2.199934 1.323593 12.300369 3.533912 22 C 2.314153 6.502290 7.984881 7.766178 4.791646 23 C 7.380607 5.253441 5.111356 14.449544 4.328439 24 C 2.458194 6.738496 8.669327 5.389344 5.515859 25 C 6.440573 1.321886 1.355359 11.802330 4.085027 26 C 3.736007 7.974111 9.820887 4.831785 6.818722 27 C 2.841285 6.461472 8.565840 4.832362 5.546662 28 C 4.873807 8.820741 10.747249 3.509321 7.911938 29 C 4.223883 7.475164 9.609251 3.509806 6.840819 30 C 5.069603 8.599218 10.651641 2.595181 7.922378 31 C 6.470750 9.730156 11.798218 1.159990 9.243851 32 H 3.327941 4.961096 5.978714 10.940101 2.140779 33 H 2.963406 2.720344 4.198943 9.367568 2.164664 34 H 3.990518 3.305011 3.917096 10.997029 2.197729 35 H 2.808317 5.334498 7.110449 9.347030 2.829892 36 H 4.068564 5.512306 6.830496 11.091524 2.771282 37 H 3.275056 6.411620 7.883651 10.194459 3.500352 38 H 3.769269 1.992705 4.082581 9.652296 1.934924 39 H 5.246847 3.540257 4.826735 11.463723 2.713359 40 H 7.577841 5.922281 5.387353 15.027086 4.725781 41 H 7.554692 5.218447 5.569667 13.929745 4.711382 42 H 6.374783 3.227741 2.152807 12.896395 3.924948 43 H 3.356706 7.350412 8.732269 7.730805 5.807808 44 H 7.161843 2.101101 2.150378 12.001035 4.923962 45 H 4.090993 8.430804 10.131015 5.633760 7.125995 46 H 2.472342 5.646346 7.817192 5.650043 4.743944 47 H 5.836482 9.801807 11.668870 3.492020 8.899852 48 H 4.856303 7.559603 9.747945 3.492521 7.153780 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910868 3.075599 0.000000 15 C 1.507521 2.900489 3.870881 2.495283 0.000000 16 C 3.167047 3.088358 1.393887 3.838213 4.492067 17 C 3.566955 3.638555 1.394847 3.628175 4.912570 18 C 3.672773 4.411361 5.890094 4.293259 2.217666 19 C 4.447829 4.387818 2.448940 4.861249 5.831792 20 C 4.744532 4.798097 2.438510 4.689344 6.168512 21 C 4.829741 2.528403 3.456378 6.032851 5.413937 22 C 3.915463 4.550954 6.181935 4.770533 2.436321 23 C 5.075479 5.073380 2.792502 5.193766 6.529322 24 C 4.940981 5.523112 7.020976 5.352691 3.585935 25 C 5.612395 3.475132 4.082726 6.531260 6.171736 26 C 6.160031 6.702669 8.326465 6.588449 4.722504 27 C 5.225790 5.709682 7.008723 5.442113 4.126391 28 C 7.353886 7.816242 9.424180 7.674000 5.972472 29 C 6.587169 6.980019 8.277186 6.709985 5.511087 30 C 7.538244 7.937794 9.403584 7.727642 6.302779 31 C 8.918951 9.261403 10.705308 9.041645 7.719889 32 H 1.093373 2.820526 2.635026 2.149405 2.110281 33 H 2.842354 1.091646 3.462441 4.184077 2.624482 34 H 2.746386 1.088996 2.863279 4.224672 3.072185 35 H 2.167523 4.191354 3.541635 1.090540 2.755535 36 H 2.171110 4.245546 2.704475 1.092564 3.447494 37 H 2.163683 4.706011 4.018138 1.092475 2.726295 38 H 3.224457 2.424209 2.713719 3.780615 3.754826 39 H 3.754471 3.880305 2.130390 3.633506 4.938751 40 H 5.160773 5.067976 3.424295 5.641887 6.474508 41 H 5.625565 5.706123 3.422494 5.392029 7.024175 42 H 4.987898 2.864177 3.752747 6.272069 5.568967 43 H 4.950324 5.421583 7.181500 5.813787 3.495962 44 H 6.467541 4.458241 4.880708 7.254566 7.021164 45 H 6.338563 6.920474 8.607299 6.861634 4.845977 46 H 4.582756 5.062431 6.147588 4.727630 3.726332 47 H 8.289231 8.742020 10.415482 8.629873 6.866068 48 H 7.054325 7.379486 8.512957 7.064548 6.144273 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630495 6.796653 0.000000 19 C 1.383864 2.783039 7.992237 0.000000 20 C 2.756205 1.390714 8.135511 2.424625 0.000000 21 C 3.512028 4.146749 6.838798 4.231518 4.779844 22 C 6.655489 7.280583 1.367523 8.010897 8.550743 23 C 2.364916 2.384082 8.635225 1.385969 1.384973 24 C 7.900453 7.769707 1.475712 9.253979 9.142550 25 C 4.684218 4.172535 7.311513 5.295709 4.835378 26 C 9.124040 9.134246 2.510024 10.489318 10.501492 27 C 8.073563 7.529084 2.484006 9.380047 8.907220 28 C 10.313296 10.122980 3.780483 11.671271 11.503095 29 C 9.392330 8.694605 3.763632 10.680597 10.061092 30 C 10.434842 9.928071 4.269692 11.759577 11.305316 31 C 11.782566 11.147442 5.704860 13.092285 12.514225 32 H 2.751665 3.850942 4.310081 3.981707 4.821157 33 H 4.138221 4.472348 3.619458 5.461280 5.724322 34 H 2.923703 4.160189 4.698441 4.202708 5.157791 35 H 4.564611 3.834066 4.109981 5.586502 4.990250 36 H 3.376047 3.006296 5.356503 4.162988 3.855161 37 H 4.557574 4.631623 4.321698 5.526002 5.585394 38 H 3.997470 2.872516 4.912978 5.045493 4.186860 39 H 3.350781 1.082977 6.587295 3.865981 2.145394 40 H 2.151584 3.865424 8.647360 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413243 4.633342 7.090265 4.059831 5.146834 43 H 7.572768 8.317655 2.212348 8.917911 9.574975 44 H 5.568693 4.711574 8.037484 6.063704 5.265615 45 H 9.261993 9.535341 2.740329 10.627874 10.875426 46 H 7.296567 6.558253 2.673215 8.560894 7.928038 47 H 11.252681 11.158000 4.654810 12.618309 12.535829 48 H 9.717640 8.765309 4.630805 10.952063 10.099487 21 22 23 24 25 21 C 0.000000 22 C 6.887670 0.000000 23 C 4.793461 8.844208 0.000000 24 C 7.842656 2.537907 9.783342 0.000000 25 C 2.091263 7.716002 5.337633 8.015498 0.000000 26 C 8.968364 3.031610 11.090588 1.400527 9.218764 27 C 7.911425 3.763477 9.721491 1.400276 7.722441 28 C 9.998748 4.411700 12.189112 2.421695 10.037685 29 C 9.059155 4.946473 10.951827 2.422007 8.677617 30 C 10.040596 5.207960 12.127600 2.794165 9.793258 31 C 11.272556 6.619172 13.399290 4.229355 10.873791 32 H 4.832717 4.221126 4.846486 5.693969 5.970461 33 H 3.238991 3.841497 6.110583 4.617057 3.884518 34 H 2.644549 4.518959 5.146546 5.956936 4.136227 35 H 6.343376 4.880546 5.735458 4.918475 6.513517 36 H 6.019931 5.791778 4.337653 6.413289 6.495700 37 H 6.910564 4.657042 5.955721 5.393470 7.551914 38 H 3.704739 5.656221 5.087459 5.588535 3.184607 39 H 4.596145 7.261514 3.369174 7.389674 4.183264 40 H 4.721935 8.516112 2.161383 9.973617 6.026186 41 H 5.584354 9.420555 2.144243 9.811919 5.309307 42 H 1.080325 6.935360 4.875552 8.213251 3.150623 43 H 7.626683 1.079884 9.814452 2.942684 8.520583 44 H 3.135518 8.553133 5.900941 8.605614 1.080409 45 H 9.184129 2.744617 11.344263 2.162192 9.659300 46 H 7.221598 4.025463 8.807183 2.146568 6.913465 47 H 10.898925 5.074876 13.184650 3.404355 11.000262 48 H 9.326478 5.884764 11.093067 3.404981 8.706982 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720293 2.453951 2.454156 1.435191 32 H 6.803855 6.149271 8.073747 7.527738 8.391018 33 H 5.757258 4.827786 6.831825 6.066352 6.965038 34 H 7.023137 6.362107 8.230360 7.672173 8.516954 35 H 6.212268 4.762163 7.163618 5.942722 7.048681 36 H 7.669774 6.422956 8.738815 7.661623 8.736440 37 H 6.492516 5.654665 7.606957 6.901292 7.786419 38 H 6.948034 5.177538 7.789645 6.253843 7.489166 39 H 8.782712 6.971047 9.663696 8.043905 9.336447 40 H 11.150945 10.207252 12.381629 11.535057 12.558628 41 H 11.193660 9.449165 12.122509 10.524418 11.819332 42 H 9.270626 8.448044 10.383204 9.653394 10.557759 43 H 2.929513 4.299324 4.257944 5.300032 5.282917 44 H 9.812630 8.162018 10.524267 8.998083 10.152967 45 H 1.084263 3.402115 2.131757 3.872895 3.385113 46 H 3.392273 1.083462 3.871828 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797706 0.000000 33 H 8.279403 3.311499 0.000000 34 H 9.881245 2.593545 1.778255 0.000000 35 H 8.298030 3.058455 4.283613 4.731032 0.000000 36 H 10.024136 2.492617 4.743878 4.530638 1.775885 37 H 9.105323 2.474386 4.898075 4.856641 1.774421 38 H 8.656153 4.034877 2.572569 3.479095 3.481418 39 H 10.486851 4.306808 4.508517 4.617310 3.519984 40 H 13.918047 4.511802 6.141405 4.678096 6.462064 41 H 12.964686 5.797130 6.571479 6.157617 5.546159 42 H 11.837962 4.756414 3.632106 2.540627 6.742259 43 H 6.622838 5.156464 4.671879 5.293214 5.938647 44 H 11.138321 6.907505 4.774781 5.187892 7.120396 45 H 4.583639 6.828250 6.012018 7.076083 6.644531 46 H 4.597385 5.589718 4.282725 5.827102 3.960594 47 H 2.675785 8.947612 7.746435 9.088410 8.163692 48 H 2.675810 8.059894 6.517065 8.175215 6.188042 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979979 4.815645 0.000000 39 H 3.152197 4.691200 2.393736 0.000000 40 H 4.970883 6.179652 6.022947 4.948343 0.000000 41 H 4.520043 6.286691 4.733835 2.493973 4.298048 42 H 6.246008 7.042922 4.522098 5.254204 4.318612 43 H 6.830366 5.623660 6.644710 8.319351 9.355846 44 H 7.183413 8.308058 3.708461 4.557888 6.825097 45 H 7.949690 6.655162 7.500029 9.294442 11.201738 46 H 5.631450 5.100211 4.218923 5.944171 9.440402 47 H 9.706750 8.492914 8.835930 10.724541 13.291409 48 H 7.932033 7.349014 6.309197 8.009160 11.863805 41 42 43 44 45 41 H 0.000000 42 H 6.042058 0.000000 43 H 10.463761 7.606406 0.000000 44 H 5.539919 4.166540 9.360699 0.000000 45 H 11.637180 9.364485 2.295339 10.334891 0.000000 46 H 8.426021 7.827473 4.765926 7.322970 4.294904 47 H 13.175534 11.236781 4.714744 11.497096 2.454858 48 H 10.459982 10.014298 6.315959 8.904232 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833750 0.0627199 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9422742212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9001569275 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1629 979. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 3 cycles NFock= 3 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 0.000000547 -0.000003452 -0.000002279 2 9 0.000000411 -0.000002213 -0.000000406 3 9 -0.000000291 0.000002011 0.000000490 4 8 -0.000000236 0.000001644 0.000000655 5 7 0.000000299 -0.000000961 0.000003278 6 7 0.000000184 -0.000000310 -0.000001633 7 7 -0.000000050 0.000000516 0.000003764 8 7 0.000000403 -0.000000843 0.000005685 9 7 -0.000000432 0.000001908 -0.000000473 10 6 0.000000009 0.000000183 0.000000096 11 6 -0.000000001 -0.000000346 -0.000001812 12 6 0.000000290 -0.000001439 0.000001545 13 6 -0.000000069 0.000000705 0.000000229 14 6 -0.000000260 0.000001140 -0.000003077 15 6 0.000000147 -0.000001335 -0.000001756 16 6 0.000000019 -0.000000626 0.000000101 17 6 -0.000000425 0.000002351 0.000000506 18 6 0.000000247 -0.000001575 -0.000001786 19 6 0.000000064 -0.000000132 0.000000037 20 6 -0.000000495 0.000002852 0.000000681 21 6 0.000000204 -0.000001330 0.000004250 22 6 0.000000518 -0.000003207 -0.000002216 23 6 -0.000000318 0.000001586 0.000000295 24 6 0.000000098 -0.000000796 -0.000001531 25 6 -0.000000094 0.000000559 0.000005707 26 6 0.000000185 -0.000001841 -0.000002065 27 6 -0.000000194 0.000000911 -0.000000731 28 6 0.000000120 -0.000001192 -0.000001558 29 6 -0.000000496 0.000001645 -0.000000631 30 6 -0.000000232 0.000000597 -0.000000984 31 6 0.000000111 0.000001451 -0.000000960 32 1 0.000000143 -0.000001349 -0.000002149 33 1 0.000000318 -0.000001443 0.000001595 34 1 0.000000467 -0.000002559 0.000001104 35 1 -0.000000422 0.000002168 -0.000002709 36 1 -0.000000374 0.000001743 -0.000003038 37 1 -0.000000220 0.000000701 -0.000004409 38 1 -0.000000295 0.000001787 0.000001928 39 1 -0.000000590 0.000003349 0.000000772 40 1 0.000000187 -0.000001149 -0.000000197 41 1 -0.000000695 0.000004196 0.000000937 42 1 0.000000625 -0.000002832 0.000003738 43 1 0.000000677 -0.000004341 -0.000002317 44 1 -0.000000142 0.000001570 0.000006544 45 1 0.000000497 -0.000003060 -0.000002630 46 1 -0.000000269 0.000001652 -0.000000449 47 1 0.000000316 -0.000001832 -0.000002130 48 1 -0.000000486 0.000002936 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006544 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000088 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= -3.05D-11 DEPred=-6.75D-12 R= 4.51D+00 Trust test= 4.51D+00 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00079 0.00311 0.00358 0.00489 0.00686 Eigenvalues --- 0.00860 0.00941 0.01211 0.01480 0.01501 Eigenvalues --- 0.01738 0.01889 0.01969 0.02101 0.02104 Eigenvalues --- 0.02150 0.02163 0.02180 0.02197 0.02207 Eigenvalues --- 0.02214 0.02219 0.02238 0.02247 0.02254 Eigenvalues --- 0.02275 0.02282 0.02289 0.02323 0.02479 Eigenvalues --- 0.02518 0.02700 0.02915 0.03527 0.03969 Eigenvalues --- 0.04961 0.05183 0.05366 0.05606 0.05618 Eigenvalues --- 0.05700 0.06026 0.06499 0.06577 0.06954 Eigenvalues --- 0.07674 0.08363 0.08609 0.09319 0.12274 Eigenvalues --- 0.14656 0.15475 0.15712 0.15922 0.15971 Eigenvalues --- 0.16001 0.16003 0.16006 0.16006 0.16009 Eigenvalues --- 0.16031 0.16092 0.16170 0.16438 0.17127 Eigenvalues --- 0.17598 0.19430 0.20799 0.21992 0.22273 Eigenvalues --- 0.22822 0.23106 0.23437 0.23973 0.24146 Eigenvalues --- 0.24217 0.24833 0.24937 0.25035 0.25218 Eigenvalues --- 0.25397 0.25865 0.26102 0.26660 0.27510 Eigenvalues --- 0.28518 0.29202 0.29693 0.30856 0.32061 Eigenvalues --- 0.32643 0.32804 0.33929 0.34516 0.34526 Eigenvalues --- 0.34596 0.34666 0.34844 0.35076 0.35113 Eigenvalues --- 0.35475 0.35490 0.35571 0.35589 0.35661 Eigenvalues --- 0.35743 0.35820 0.36038 0.36072 0.36236 Eigenvalues --- 0.36577 0.40714 0.41746 0.42137 0.42658 Eigenvalues --- 0.43230 0.43573 0.44560 0.46009 0.46505 Eigenvalues --- 0.46682 0.46836 0.47511 0.47796 0.47939 Eigenvalues --- 0.48079 0.49290 0.50022 0.50187 0.52220 Eigenvalues --- 0.52424 0.53595 0.55116 0.56447 0.61285 Eigenvalues --- 0.64591 0.65824 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.79568648D-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: 0.14974 0.85026 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001405 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 3.29769 -0.00000 -0.00000 0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 -0.00000 0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 -0.00000 0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 0.00000 1.83769 R7 2.55767 0.00000 -0.00000 0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 -0.00000 0.00000 2.45175 R11 2.60646 0.00000 -0.00000 0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 -0.00000 0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 -0.00000 0.00000 -0.00000 2.94491 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 2.84880 0.00000 0.00000 -0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05791 0.00000 -0.00000 0.00000 -0.00000 2.05791 R24 2.63407 0.00000 0.00000 -0.00000 0.00000 2.63407 R25 2.63588 0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 -0.00000 0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 0.00000 2.04551 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 2.64661 -0.00000 -0.00000 -0.00000 -0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 -0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64436 0.00000 0.00000 -0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 -0.00000 0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 -0.00000 0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 0.00000 -0.00000 0.00000 2.09751 A4 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 0.00000 -0.00000 0.00000 -0.00000 2.26772 A6 1.95225 -0.00000 -0.00000 0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 -0.00000 0.00000 -0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 -0.00000 -0.00000 0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 -0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 0.00000 1.92497 A13 1.91077 -0.00000 -0.00000 0.00000 -0.00000 1.91076 A14 1.92111 0.00000 0.00000 -0.00000 0.00000 1.92111 A15 1.94509 -0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 0.00000 0.00000 -0.00000 0.00000 1.96070 A17 1.85604 0.00000 -0.00000 0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 -0.00000 0.00000 1.92595 A19 1.89807 0.00000 0.00000 -0.00000 0.00000 1.89807 A20 1.87429 -0.00000 -0.00000 0.00000 -0.00000 1.87429 A21 1.93205 -0.00000 -0.00000 0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 -0.00000 0.00000 1.89680 A23 1.87802 -0.00000 -0.00000 0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 -0.00000 0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 -0.00000 0.00000 1.94867 A26 1.90709 -0.00000 0.00000 -0.00000 0.00000 1.90709 A27 2.14468 -0.00000 -0.00000 0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 -0.00000 0.00000 2.10705 A29 2.03143 0.00000 0.00000 -0.00000 0.00000 2.03143 A30 1.92576 -0.00000 -0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 -0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91847 -0.00000 -0.00000 0.00000 -0.00000 1.91847 A33 1.90018 0.00000 -0.00000 0.00000 -0.00000 1.90018 A34 1.89799 0.00000 0.00000 -0.00000 0.00000 1.89799 A35 1.89217 0.00000 0.00000 -0.00000 0.00000 1.89217 A36 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3.14001 D116 0.00044 -0.00000 0.00000 -0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 -0.00000 0.00000 0.00000 -3.13985 D119 3.13379 0.00000 -0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 0.00000 0.00000 -0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 -0.00000 0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 -0.00000 0.00000 -0.00165 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=-2.724460D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763099 -1.701540 2.596166 2 9 0 -3.549685 -0.999384 1.766656 3 9 0 -6.991903 -0.956777 -1.398806 4 8 0 -0.814839 0.236326 -1.265778 5 7 0 -2.118998 2.019103 0.700602 6 7 0 1.555720 -1.052761 0.249885 7 7 0 -1.848808 2.725715 -0.421695 8 7 0 -3.658556 3.572153 0.623523 9 7 0 8.632985 0.990661 -1.670355 10 6 0 -1.514116 -0.222433 -0.134673 11 6 0 -0.878746 -1.580950 0.288741 12 6 0 -1.367007 0.817479 1.003892 13 6 0 -2.998759 -0.433025 -0.467685 14 6 0 -0.818940 -2.561913 -0.886668 15 6 0 0.489450 -1.408533 0.897783 16 6 0 -3.943048 -0.805857 0.487425 17 6 0 -3.470920 -0.247697 -1.767037 18 6 0 2.658957 -0.984358 1.074872 19 6 0 -5.286159 -0.988133 0.208305 20 6 0 -4.810093 -0.419976 -2.100237 21 6 0 -3.203556 2.529768 1.300505 22 6 0 2.417504 -1.300540 2.383248 23 6 0 -5.695435 -0.787289 -1.100536 24 6 0 3.953991 -0.573998 0.498489 25 6 0 -2.799129 3.644559 -0.422011 26 6 0 5.152198 -0.726636 1.207345 27 6 0 3.990368 -0.016904 -0.785683 28 6 0 6.357602 -0.323848 0.655592 29 6 0 5.190380 0.387387 -1.348995 30 6 0 6.379618 0.236293 -0.627172 31 6 0 7.625799 0.653208 -1.204224 32 1 0 -1.530280 -1.997728 1.061571 33 1 0 -0.312830 1.081522 1.107253 34 1 0 -1.734941 0.429369 1.952527 35 1 0 -0.160251 -2.178893 -1.666862 36 1 0 -1.815072 -2.714651 -1.308674 37 1 0 -0.436428 -3.527154 -0.546822 38 1 0 -1.012598 1.183157 -1.366228 39 1 0 -2.758088 0.032934 -2.532514 40 1 0 -5.983072 -1.274404 0.985503 41 1 0 -5.164013 -0.273677 -3.113387 42 1 0 -3.612867 2.120658 2.212753 43 1 0 3.102416 -1.307378 3.218113 44 1 0 -2.866796 4.390527 -1.200622 45 1 0 5.152741 -1.174386 2.194840 46 1 0 3.064054 0.097251 -1.335957 47 1 0 7.280637 -0.446820 1.210444 48 1 0 5.210011 0.820389 -2.342637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447608 0.000000 3 F 8.755258 4.676626 0.000000 4 O 4.599981 4.266382 6.292639 0.000000 5 N 5.073740 3.506366 6.083467 2.957325 0.000000 6 N 2.560117 5.326219 8.705703 3.094920 4.810722 7 N 5.960716 4.643084 6.400540 2.824646 1.353460 8 N 7.159204 4.713550 5.975970 4.773251 2.188183 9 N 9.348061 12.813695 15.748123 9.486521 11.058222 10 C 3.851097 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107469 6.372448 2.392302 3.829913 12 C 3.663079 2.940559 6.368704 2.407079 1.449612 13 C 5.014767 2.369928 4.133583 2.419605 2.855136 14 C 3.920870 4.115652 6.398767 2.823806 5.019490 15 C 1.745062 4.151741 7.838944 3.014586 4.311794 16 C 5.234201 1.352264 3.588337 3.734375 3.369422 17 C 6.251250 3.613616 3.610499 2.745962 3.613214 18 C 2.534356 6.247081 9.962878 4.363023 5.655944 19 C 6.542504 2.333222 2.343790 4.864660 4.395080 20 C 7.399938 4.108187 2.353817 4.133898 4.586480 21 C 5.942815 3.576593 5.813247 4.189469 1.340495 22 C 1.715573 6.006516 10.146874 5.111300 5.867809 23 C 7.497608 3.587481 1.341089 4.989520 4.889871 24 C 3.981631 7.621965 11.115702 5.148883 6.606528 25 C 7.097861 5.188430 6.301252 4.033038 2.089245 26 C 4.705683 8.724104 12.422728 6.530633 7.788848 27 C 4.968920 8.020729 11.039454 4.835766 6.608988 28 C 6.079665 9.992255 13.521481 7.446434 8.794555 29 C 6.287188 9.381853 12.256316 6.007695 7.764686 30 C 6.759467 10.288264 13.446799 7.222744 8.784525 31 C 8.190510 11.681123 14.707383 8.451151 10.022729 32 H 2.775301 2.360473 6.079997 3.304452 4.075760 33 H 3.334655 3.904128 7.419232 2.568589 2.075251 34 H 3.345930 2.317149 6.386586 3.352810 2.059628 35 H 4.387921 4.966745 6.945278 2.534293 5.202379 36 H 4.787602 3.925389 5.467891 3.116179 5.151503 37 H 3.827546 4.629706 7.092741 3.850179 5.928581 38 H 5.212979 4.584240 6.350784 0.972465 2.488918 39 H 6.458368 4.491678 4.493329 2.328563 3.847901 40 H 6.948921 2.570448 2.608363 5.836197 5.085216 41 H 8.352752 5.191101 2.597613 4.752797 5.392168 42 H 5.822825 3.152405 5.825105 4.845600 2.128041 43 H 2.452465 6.815573 11.105590 6.150869 6.683300 44 H 8.043943 6.190495 6.756437 4.633806 3.130097 45 H 4.439359 8.714711 12.667045 7.041164 8.081417 46 H 4.898126 7.387176 10.111241 3.882020 5.891105 47 H 6.780328 10.858664 14.518045 8.493238 9.731076 48 H 7.108229 9.845311 12.366723 6.148136 8.025746 6 7 8 9 10 6 N 0.000000 7 N 5.130177 0.000000 8 N 6.979836 2.254800 0.000000 9 N 7.612527 10.697549 12.767457 0.000000 10 C 3.203314 2.980936 4.424067 10.334097 0.000000 11 C 2.491409 4.471365 5.864630 10.046107 1.558378 12 C 3.550867 2.430184 3.603346 10.352847 1.548996 13 C 4.652124 3.361865 4.203274 11.780100 1.536037 14 C 3.034519 5.407018 6.926100 10.127874 2.553808 15 C 1.297412 4.929552 6.487557 8.869534 2.546974 16 C 5.509432 4.205276 4.389354 12.885655 2.574316 17 C 5.475693 3.644499 4.510125 12.167473 2.548398 18 C 1.379280 6.026965 7.802338 6.864837 4.411129 19 C 6.842311 5.099504 4.859804 14.184060 3.864225 20 C 6.815209 4.634877 4.968098 13.523722 3.842647 21 C 6.048886 2.199934 1.323592 12.300348 3.533914 22 C 2.314153 6.502297 7.984878 7.766177 4.791647 23 C 7.380608 5.253433 5.111358 14.449547 4.328439 24 C 2.458194 6.738495 8.669318 5.389344 5.515857 25 C 6.440572 1.321886 1.355359 11.802320 4.085027 26 C 3.736005 7.974120 9.820887 4.831785 6.818722 27 C 2.841286 6.461457 8.565817 4.832362 5.546656 28 C 4.873806 8.820746 10.747245 3.509320 7.911937 29 C 4.223884 7.475148 9.609227 3.509806 6.840813 30 C 5.069604 8.599212 10.651627 2.595181 7.922375 31 C 6.470751 9.730150 11.798201 1.159990 9.243848 32 H 3.327941 4.961094 5.978714 10.940102 2.140779 33 H 2.963397 2.720346 4.198943 9.367549 2.164663 34 H 3.990507 3.305011 3.917095 10.997009 2.197729 35 H 2.808319 5.334497 7.110452 9.347036 2.829892 36 H 4.068565 5.512300 6.830499 11.091530 2.771282 37 H 3.275060 6.411619 7.883652 10.194470 3.500352 38 H 3.769272 1.992706 4.082585 9.652296 1.934924 39 H 5.246849 3.540257 4.826746 11.463730 2.713360 40 H 7.577839 5.922271 5.387347 15.027083 4.725781 41 H 7.554693 5.218443 5.569677 13.929754 4.711382 42 H 6.374773 3.227741 2.152807 12.896368 3.924951 43 H 3.356706 7.350419 8.732265 7.730802 5.807809 44 H 7.161843 2.101101 2.150378 12.001029 4.923961 45 H 4.090990 8.430820 10.131023 5.633760 7.125996 46 H 2.472346 5.646319 7.817160 5.650044 4.743935 47 H 5.836481 9.801817 11.668871 3.492019 8.899852 48 H 4.856305 7.559578 9.747912 3.492521 7.153773 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526730 2.528223 0.000000 14 C 1.532140 3.910868 3.075601 0.000000 15 C 1.507521 2.900487 3.870881 2.495283 0.000000 16 C 3.167048 3.088357 1.393887 3.838218 4.492065 17 C 3.566953 3.638557 1.394847 3.628174 4.912569 18 C 3.672773 4.411354 5.890093 4.293260 2.217666 19 C 4.447830 4.387817 2.448940 4.861254 5.831790 20 C 4.744531 4.798099 2.438510 4.689344 6.168511 21 C 4.829742 2.528403 3.456382 6.032854 5.413934 22 C 3.915463 4.550951 6.181934 4.770533 2.436321 23 C 5.075479 5.073380 2.792502 5.193769 6.529321 24 C 4.940981 5.523102 7.020975 5.352694 3.585934 25 C 5.612395 3.475133 4.082723 6.531259 6.171737 26 C 6.160030 6.702665 8.326465 6.588446 4.722502 27 C 5.225792 5.709662 7.008721 5.442124 4.126392 28 C 7.353885 7.816235 9.424180 7.673999 5.972471 29 C 6.587171 6.979999 8.277184 6.709996 5.511087 30 C 7.538244 7.937780 9.403583 7.727647 6.302779 31 C 8.918951 9.261388 10.705308 9.041651 7.719889 32 H 1.093373 2.820528 2.635024 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184076 2.624482 34 H 2.746385 1.088996 2.863281 4.224672 3.072179 35 H 2.167523 4.191353 3.541640 1.090540 2.755535 36 H 2.171110 4.245547 2.704477 1.092564 3.447494 37 H 2.163683 4.706010 4.018139 1.092475 2.726296 38 H 3.224458 2.424210 2.713716 3.780613 3.754830 39 H 3.754468 3.880307 2.130390 3.633502 4.938752 40 H 5.160774 5.067975 3.424295 5.641894 6.474506 41 H 5.625563 5.706125 3.422494 5.392028 7.024175 42 H 4.987899 2.864176 3.752755 6.272074 5.568962 43 H 4.950324 5.421580 7.181499 5.813787 3.495962 44 H 6.467541 4.458241 4.880703 7.254564 7.021167 45 H 6.338560 6.920477 8.607299 6.861625 4.845974 46 H 4.582759 5.062403 6.147584 4.727648 3.726334 47 H 8.289229 8.742017 10.415483 8.629870 6.866067 48 H 7.054328 7.379460 8.512954 7.064564 6.144275 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630492 6.796654 0.000000 19 C 1.383863 2.783039 7.992234 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512028 4.146758 6.838790 4.231519 4.779853 22 C 6.655485 7.280583 1.367523 8.010892 8.550743 23 C 2.364916 2.384082 8.635224 1.385969 1.384973 24 C 7.900450 7.769709 1.475712 9.253976 9.142553 25 C 4.684210 4.172536 7.311513 5.295701 4.835376 26 C 9.124038 9.134249 2.510024 10.489316 10.501494 27 C 8.073558 7.529087 2.484006 9.380045 8.907224 28 C 10.313293 10.122983 3.780483 11.671269 11.503098 29 C 9.392326 8.694609 3.763631 10.680595 10.061097 30 C 10.434838 9.928074 4.269692 11.759575 11.305320 31 C 11.782562 11.147446 5.704860 13.092283 12.514231 32 H 2.751663 3.850937 4.310081 3.981705 4.821152 33 H 4.138221 4.472348 3.619451 5.461280 5.724322 34 H 2.923703 4.160191 4.698430 4.202709 5.157794 35 H 4.564618 3.834069 4.109982 5.586510 4.990254 36 H 3.376055 3.006292 5.356504 4.162996 3.855160 37 H 4.557578 4.631621 4.321702 5.526006 5.585392 38 H 3.997467 2.872514 4.912984 5.045490 4.186857 39 H 3.350781 1.082977 6.587298 3.865981 2.145394 40 H 2.151584 3.865424 8.647356 1.082440 3.409944 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413248 4.633355 7.090252 4.059839 5.146849 43 H 7.572763 8.317655 2.212347 8.917906 9.574974 44 H 5.568683 4.711572 8.037488 6.063693 5.265610 45 H 9.261990 9.535343 2.740328 10.627871 10.875426 46 H 7.296562 6.558255 2.673215 8.560891 7.928042 47 H 11.252679 11.158003 4.654810 12.618306 12.535832 48 H 9.717635 8.765312 4.630805 10.952061 10.099493 21 22 23 24 25 21 C 0.000000 22 C 6.887663 0.000000 23 C 4.793467 8.844205 0.000000 24 C 7.842644 2.537907 9.783342 0.000000 25 C 2.091263 7.716005 5.337627 8.015495 0.000000 26 C 8.968359 3.031611 11.090588 1.400527 9.218771 27 C 7.911400 3.763475 9.721492 1.400276 7.722424 28 C 9.998739 4.411700 12.189113 2.421695 10.037689 29 C 9.059129 4.946471 10.951829 2.422007 8.677599 30 C 10.040577 5.207959 12.127601 2.794164 9.793251 31 C 11.272536 6.619171 13.399293 4.229355 10.873782 32 H 4.832718 4.221125 4.846482 5.693969 5.970460 33 H 3.238990 3.841498 6.110583 4.617045 3.884519 34 H 2.644548 4.518950 5.146548 5.956922 4.136226 35 H 6.343379 4.880545 5.735464 4.918477 6.513519 36 H 6.019936 5.791778 4.337657 6.413292 6.495698 37 H 6.910566 4.657043 5.955722 5.393476 7.551914 38 H 3.704743 5.656229 5.087456 5.588539 3.184609 39 H 4.596156 7.261517 3.369174 7.389678 4.183269 40 H 4.721933 8.516105 2.161383 9.973613 6.026175 41 H 5.584366 9.420555 2.144243 9.811923 5.309308 42 H 1.080325 6.935347 4.875564 8.213234 3.150623 43 H 7.626675 1.079884 9.814448 2.942683 8.520587 44 H 3.135518 8.553140 5.900932 8.605615 1.080409 45 H 9.184132 2.744619 11.344262 2.162192 9.659315 46 H 7.221566 4.025461 8.807184 2.146568 6.913437 47 H 10.898921 5.074876 13.184650 3.404355 11.000271 48 H 9.326445 5.884762 11.093070 3.404981 8.706955 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453951 2.454156 1.435191 32 H 6.803854 6.149273 8.073746 7.527740 8.391018 33 H 5.757255 4.827759 6.831818 6.066326 6.965021 34 H 7.023128 6.362084 8.230348 7.672150 8.516936 35 H 6.212264 4.762175 7.163616 5.942734 7.048686 36 H 7.669772 6.422966 8.738814 7.661633 8.736444 37 H 6.492514 5.654682 7.606958 6.901310 7.786429 38 H 6.948043 5.177533 7.789652 6.253838 7.489167 39 H 8.782717 6.971052 9.663701 8.043911 9.336453 40 H 11.150941 10.207247 12.381625 11.535053 12.558624 41 H 11.193664 9.449171 12.122514 10.524426 11.819339 42 H 9.270614 8.448016 10.383189 9.653364 10.557735 43 H 2.929515 4.299321 4.257944 5.300029 5.282915 44 H 9.812641 8.162005 10.524276 8.998068 10.152964 45 H 1.084263 3.402115 2.131757 3.872895 3.385113 46 H 3.392273 1.083462 3.871828 2.146069 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797707 0.000000 33 H 8.279385 3.311503 0.000000 34 H 9.881226 2.593547 1.778255 0.000000 35 H 8.298036 3.058455 4.283609 4.731031 0.000000 36 H 10.024142 2.492618 4.743876 4.530641 1.775885 37 H 9.105333 2.474386 4.898075 4.856640 1.774421 38 H 8.656153 4.034877 2.572570 3.479096 3.481417 39 H 10.486858 4.306802 4.508517 4.617313 3.519985 40 H 13.918044 4.511800 6.141405 4.678097 6.462073 41 H 12.964695 5.797124 6.571480 6.157621 5.546163 42 H 11.837937 4.756416 3.632104 2.540626 6.742263 43 H 6.622836 5.156464 4.671881 5.293205 5.938646 44 H 11.138317 6.907503 4.774782 5.187891 7.120397 45 H 4.583639 6.828247 6.012024 7.076080 6.644521 46 H 4.597385 5.589721 4.282688 5.827073 3.960616 47 H 2.675784 8.947610 7.746433 9.088402 8.163687 48 H 2.675810 8.059896 6.517032 8.175187 6.188060 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979973 4.815644 0.000000 39 H 3.152188 4.691195 2.393736 0.000000 40 H 4.970894 6.179657 6.022944 4.948343 0.000000 41 H 4.520039 6.286687 4.733833 2.493973 4.298048 42 H 6.246017 7.042926 4.522102 5.254217 4.318617 43 H 6.830366 5.623661 6.644719 8.319354 9.355839 44 H 7.183408 8.308057 3.708463 4.557891 6.825083 45 H 7.949682 6.655151 7.500041 9.294445 11.201733 46 H 5.631466 5.100237 4.218910 5.944176 9.440397 47 H 9.706747 8.492911 8.835939 10.724547 13.291406 48 H 7.932047 7.349037 6.309187 8.009166 11.863801 41 42 43 44 45 41 H 0.000000 42 H 6.042074 0.000000 43 H 10.463760 7.606392 0.000000 44 H 5.539916 4.166540 9.360706 0.000000 45 H 11.637181 9.364482 2.295345 10.334911 0.000000 46 H 8.426028 7.827439 4.765922 7.322945 4.294904 47 H 13.175539 11.236770 4.714746 11.497111 2.454858 48 H 10.459991 10.014263 6.315955 8.904207 4.956924 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478198 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833752 0.0627200 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9426060660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9004887660 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 1315. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 2765 2520. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1315. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3121 594. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 4 cycles NFock= 4 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 0.000000556 -0.000003477 -0.000002292 2 9 0.000000391 -0.000002250 -0.000000392 3 9 -0.000000351 0.000001997 0.000000451 4 8 -0.000000275 0.000001661 0.000000602 5 7 0.000000246 -0.000000904 0.000003232 6 7 0.000000003 -0.000000374 -0.000001619 7 7 0.000000047 0.000000570 0.000004164 8 7 0.000000154 -0.000000745 0.000005614 9 7 -0.000000364 0.000001912 -0.000000547 10 6 -0.000000049 0.000000181 0.000000197 11 6 0.000000017 -0.000000348 -0.000001755 12 6 0.000000235 -0.000001305 0.000001513 13 6 -0.000000122 0.000000648 0.000000226 14 6 -0.000000262 0.000001138 -0.000003066 15 6 0.000000216 -0.000001245 -0.000001856 16 6 0.000000117 -0.000000575 -0.000000080 17 6 -0.000000397 0.000002383 0.000000600 18 6 0.000000212 -0.000001530 -0.000001787 19 6 0.000000034 -0.000000169 0.000000025 20 6 -0.000000474 0.000002871 0.000000652 21 6 0.000000435 -0.000001667 0.000004152 22 6 0.000000520 -0.000003249 -0.000002124 23 6 -0.000000258 0.000001567 0.000000406 24 6 0.000000093 -0.000000790 -0.000001542 25 6 0.000000014 0.000000581 0.000005589 26 6 0.000000299 -0.000001762 -0.000001990 27 6 -0.000000185 0.000000887 -0.000000846 28 6 0.000000138 -0.000001080 -0.000001705 29 6 -0.000000297 0.000001581 -0.000000575 30 6 -0.000000138 0.000000612 -0.000001031 31 6 -0.000000201 0.000001360 -0.000000777 32 1 0.000000184 -0.000001356 -0.000002167 33 1 0.000000274 -0.000001474 0.000001602 34 1 0.000000483 -0.000002543 0.000001064 35 1 -0.000000432 0.000002162 -0.000002709 36 1 -0.000000366 0.000001740 -0.000003035 37 1 -0.000000218 0.000000696 -0.000004414 38 1 -0.000000252 0.000001784 0.000001913 39 1 -0.000000584 0.000003382 0.000000790 40 1 0.000000198 -0.000001174 -0.000000196 41 1 -0.000000716 0.000004214 0.000000926 42 1 0.000000555 -0.000002846 0.000003721 43 1 0.000000701 -0.000004354 -0.000002306 44 1 -0.000000137 0.000001626 0.000006549 45 1 0.000000474 -0.000003019 -0.000002590 46 1 -0.000000282 0.000001611 -0.000000461 47 1 0.000000268 -0.000001799 -0.000002112 48 1 -0.000000504 0.000002871 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006549 RMS 0.000001801 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 0.000000036 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= -5.00D-12 DEPred=-2.72D-11 R= 1.84D-01 Trust test= 1.84D-01 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00129 0.00307 0.00343 0.00500 0.00601 Eigenvalues --- 0.00868 0.00930 0.01195 0.01476 0.01481 Eigenvalues --- 0.01723 0.01865 0.01958 0.02098 0.02103 Eigenvalues --- 0.02149 0.02163 0.02176 0.02197 0.02208 Eigenvalues --- 0.02213 0.02217 0.02237 0.02246 0.02256 Eigenvalues --- 0.02272 0.02278 0.02290 0.02321 0.02479 Eigenvalues --- 0.02519 0.02700 0.02891 0.03428 0.03923 Eigenvalues --- 0.04951 0.05177 0.05312 0.05586 0.05612 Eigenvalues --- 0.05692 0.05975 0.06494 0.06558 0.07044 Eigenvalues --- 0.07657 0.08230 0.08525 0.09315 0.12274 Eigenvalues --- 0.14359 0.15306 0.15598 0.15905 0.15975 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16008 Eigenvalues --- 0.16028 0.16092 0.16154 0.16421 0.17121 Eigenvalues --- 0.17519 0.19329 0.20538 0.21953 0.22147 Eigenvalues --- 0.22745 0.22892 0.23298 0.23878 0.24028 Eigenvalues --- 0.24228 0.24773 0.24832 0.24997 0.25175 Eigenvalues --- 0.25278 0.25839 0.26153 0.26613 0.27322 Eigenvalues --- 0.28511 0.29182 0.29675 0.30422 0.31949 Eigenvalues --- 0.32387 0.32689 0.33698 0.34505 0.34521 Eigenvalues --- 0.34586 0.34668 0.34876 0.35050 0.35058 Eigenvalues --- 0.35441 0.35489 0.35556 0.35587 0.35644 Eigenvalues --- 0.35721 0.35811 0.36036 0.36064 0.36182 Eigenvalues --- 0.36733 0.40396 0.41610 0.42074 0.42596 Eigenvalues --- 0.42978 0.43571 0.44141 0.45743 0.46279 Eigenvalues --- 0.46625 0.46843 0.47512 0.47784 0.47919 Eigenvalues --- 0.47998 0.49085 0.49793 0.50121 0.52062 Eigenvalues --- 0.52430 0.53565 0.55140 0.56381 0.61228 Eigenvalues --- 0.64546 0.65780 1.28913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-4.36043187D-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: 0.59846 0.40154 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001048 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 3.29769 0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 -0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 0.00000 0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.84880 0.00000 -0.00000 0.00000 0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 0.00000 0.00000 2.06618 R22 2.06291 -0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 R30 2.62807 0.00000 -0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 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3.14001 0.00000 -0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 0.00000 -0.00000 0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 -0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 -0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 -0.00000 0.00000 0.00000 -0.00165 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 0.000010 0.000004 NO Predicted change in Energy=-3.618060D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701547 2.596160 2 9 0 -3.549680 -0.999379 1.766657 3 9 0 -6.991907 -0.956771 -1.398795 4 8 0 -0.814841 0.236326 -1.265785 5 7 0 -2.118995 2.019101 0.700601 6 7 0 1.555721 -1.052763 0.249882 7 7 0 -1.848816 2.725711 -0.421701 8 7 0 -3.658552 3.572153 0.623534 9 7 0 8.632987 0.990666 -1.670346 10 6 0 -1.514115 -0.222433 -0.134679 11 6 0 -0.878746 -1.580952 0.288734 12 6 0 -1.367002 0.817478 1.003886 13 6 0 -2.998759 -0.433023 -0.467686 14 6 0 -0.818940 -2.561912 -0.886678 15 6 0 0.489449 -1.408537 0.897777 16 6 0 -3.943046 -0.805853 0.487427 17 6 0 -3.470924 -0.247697 -1.767037 18 6 0 2.658956 -0.984362 1.074870 19 6 0 -5.286158 -0.988127 0.208311 20 6 0 -4.810098 -0.419974 -2.100233 21 6 0 -3.203546 2.529769 1.300514 22 6 0 2.417501 -1.300546 2.383245 23 6 0 -5.695438 -0.787285 -1.100529 24 6 0 3.953990 -0.574000 0.498490 25 6 0 -2.799135 3.644555 -0.422009 26 6 0 5.152195 -0.726623 1.207353 27 6 0 3.990371 -0.016919 -0.785687 28 6 0 6.357600 -0.323833 0.655603 29 6 0 5.190384 0.387373 -1.348998 30 6 0 6.379619 0.236294 -0.627167 31 6 0 7.625800 0.653212 -1.204217 32 1 0 -1.530281 -1.997731 1.061562 33 1 0 -0.312824 1.081521 1.107243 34 1 0 -1.734931 0.429367 1.952523 35 1 0 -0.160249 -2.178892 -1.666870 36 1 0 -1.815071 -2.714648 -1.308685 37 1 0 -0.436429 -3.527155 -0.546833 38 1 0 -1.012603 1.183156 -1.366235 39 1 0 -2.758094 0.032932 -2.532517 40 1 0 -5.983069 -1.274397 0.985511 41 1 0 -5.164021 -0.273676 -3.113383 42 1 0 -3.612848 2.120661 2.212767 43 1 0 3.102411 -1.307385 3.218112 44 1 0 -2.866810 4.390522 -1.200621 45 1 0 5.152736 -1.174361 2.194854 46 1 0 3.064060 0.097225 -1.335968 47 1 0 7.280632 -0.446793 1.210462 48 1 0 5.210018 0.820365 -2.342644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447601 0.000000 3 F 8.755252 4.676626 0.000000 4 O 4.599984 4.266382 6.292640 0.000000 5 N 5.073738 3.506360 6.083465 2.957326 0.000000 6 N 2.560116 5.326215 8.705704 3.094924 4.810720 7 N 5.960720 4.643075 6.400529 2.824645 1.353460 8 N 7.159199 4.713543 5.975970 4.773255 2.188183 9 N 9.348062 12.813690 15.748129 9.486525 11.058218 10 C 3.851097 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107470 6.372447 2.392302 3.829913 12 C 3.663078 2.940557 6.368704 2.407078 1.449612 13 C 5.014764 2.369928 4.133582 2.419605 2.855134 14 C 3.920871 4.115658 6.398771 2.823805 5.019490 15 C 1.745062 4.151738 7.838943 3.014589 4.311793 16 C 5.234196 1.352264 3.588337 3.734375 3.369418 17 C 6.251248 3.613616 3.610499 2.745963 3.613215 18 C 2.534356 6.247075 9.962877 4.363027 5.655942 19 C 6.542497 2.333222 2.343790 4.864660 4.395076 20 C 7.399935 4.108187 2.353817 4.133899 4.586480 21 C 5.942809 3.576588 5.813253 4.189473 1.340495 22 C 1.715573 6.006508 10.146870 5.111304 5.867806 23 C 7.497603 3.587481 1.341089 4.989520 4.889868 24 C 3.981631 7.621959 11.115703 5.148887 6.606525 25 C 7.097862 5.188420 6.301242 4.033040 2.089245 26 C 4.705682 8.724095 12.422728 6.530635 7.788838 27 C 4.968920 8.020727 11.039459 4.835771 6.608992 28 C 6.079665 9.992247 13.521482 7.446436 8.794545 29 C 6.287188 9.381850 12.256321 6.007700 7.764690 30 C 6.759467 10.288259 13.446803 7.222748 8.784521 31 C 8.190510 11.681117 14.707388 8.451154 10.022725 32 H 2.775301 2.360474 6.079993 3.304452 4.075759 33 H 3.334659 3.904127 7.419232 2.568586 2.075251 34 H 3.345923 2.317148 6.386588 3.352810 2.059628 35 H 4.387921 4.966749 6.945286 2.534292 5.202379 36 H 4.787602 3.925397 5.467895 3.116175 5.151503 37 H 3.827546 4.629710 7.092743 3.850178 5.928581 38 H 5.212983 4.584238 6.350781 0.972465 2.488919 39 H 6.458369 4.491678 4.493329 2.328564 3.847903 40 H 6.948914 2.570449 2.608363 5.836197 5.085211 41 H 8.352749 5.191101 2.597614 4.752798 5.392168 42 H 5.822814 3.152405 5.825119 4.845605 2.128041 43 H 2.452464 6.815563 11.105585 6.150872 6.683296 44 H 8.043946 6.190483 6.756421 4.633807 3.130097 45 H 4.439359 8.714701 12.667044 7.041166 8.081402 46 H 4.898127 7.387177 10.111247 3.882028 5.891118 47 H 6.780328 10.858654 14.518046 8.493240 9.731062 48 H 7.108230 9.845310 12.366730 6.148142 8.025754 6 7 8 9 10 6 N 0.000000 7 N 5.130180 0.000000 8 N 6.979835 2.254800 0.000000 9 N 7.612527 10.697555 12.767454 0.000000 10 C 3.203314 2.980933 4.424068 10.334097 0.000000 11 C 2.491410 4.471364 5.864631 10.046108 1.558378 12 C 3.550863 2.430184 3.603346 10.352839 1.548996 13 C 4.652125 3.361857 4.203275 11.780102 1.536037 14 C 3.034520 5.407015 6.926102 10.127876 2.553808 15 C 1.297412 4.929554 6.487556 8.869534 2.546974 16 C 5.509431 4.205266 4.389351 12.885654 2.574316 17 C 5.475696 3.644491 4.510131 12.167480 2.548398 18 C 1.379280 6.026970 7.802335 6.864837 4.411129 19 C 6.842310 5.099493 4.859801 14.184060 3.864225 20 C 6.815212 4.634868 4.968103 13.523729 3.842647 21 C 6.048882 2.199934 1.323592 12.300339 3.533917 22 C 2.314153 6.502301 7.984873 7.766178 4.791646 23 C 7.380609 5.253422 5.111359 14.449552 4.328439 24 C 2.458194 6.738501 8.669314 5.389345 5.515857 25 C 6.440575 1.321886 1.355359 11.802326 4.085026 26 C 3.736007 7.974119 9.820874 4.831785 6.818720 27 C 2.841285 6.461471 8.565825 4.832363 5.546658 28 C 4.873807 8.820746 10.747233 3.509321 7.911935 29 C 4.223883 7.475161 9.609233 3.509807 6.840814 30 C 5.069604 8.599218 10.651624 2.595181 7.922374 31 C 6.470751 9.730156 11.798199 1.159990 9.243847 32 H 3.327941 4.961091 5.978713 10.940103 2.140778 33 H 2.963393 2.720349 4.198942 9.367539 2.164663 34 H 3.990499 3.305011 3.917095 10.996997 2.197729 35 H 2.808319 5.334495 7.110456 9.347038 2.829893 36 H 4.068566 5.512294 6.830502 11.091531 2.771281 37 H 3.275062 6.411616 7.883654 10.194474 3.500352 38 H 3.769277 1.992705 4.082589 9.652302 1.934923 39 H 5.246853 3.540252 4.826755 11.463739 2.713360 40 H 7.577838 5.922259 5.387341 15.027082 4.725781 41 H 7.554697 5.218434 5.569684 13.929765 4.711382 42 H 6.374766 3.227741 2.152807 12.896353 3.924955 43 H 3.356706 7.350424 8.732258 7.730803 5.807808 44 H 7.161849 2.101101 2.150378 12.001041 4.923959 45 H 4.090992 8.430815 10.131003 5.633760 7.125993 46 H 2.472343 5.646341 7.817178 5.650044 4.743940 47 H 5.836482 9.801814 11.668854 3.492020 8.899849 48 H 4.856304 7.559596 9.747927 3.492522 7.153775 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526730 2.528223 0.000000 14 C 1.532140 3.910868 3.075603 0.000000 15 C 1.507521 2.900485 3.870880 2.495283 0.000000 16 C 3.167048 3.088356 1.393887 3.838222 4.492063 17 C 3.566952 3.638558 1.394847 3.628174 4.912570 18 C 3.672773 4.411349 5.890092 4.293261 2.217666 19 C 4.447829 4.387817 2.448940 4.861259 5.831788 20 C 4.744530 4.798100 2.438510 4.689346 6.168511 21 C 4.829743 2.528403 3.456386 6.032858 5.413932 22 C 3.915463 4.550947 6.181932 4.770534 2.436321 23 C 5.075478 5.073380 2.792502 5.193772 6.529319 24 C 4.940981 5.523096 7.020975 5.352695 3.585935 25 C 5.612394 3.475133 4.082718 6.531258 6.171739 26 C 6.160031 6.702654 8.326464 6.588452 4.722503 27 C 5.225790 5.709661 7.008724 5.442119 4.126391 28 C 7.353886 7.816224 9.424179 7.674004 5.972472 29 C 6.587170 6.979997 8.277187 6.709992 5.511087 30 C 7.538244 7.937773 9.403584 7.727649 6.302779 31 C 8.918952 9.261382 10.705309 9.041653 7.719889 32 H 1.093373 2.820530 2.635021 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184075 2.624482 34 H 2.746384 1.088996 2.863283 4.224672 3.072173 35 H 2.167523 4.191352 3.541644 1.090540 2.755535 36 H 2.171110 4.245547 2.704479 1.092564 3.447494 37 H 2.163683 4.706010 4.018140 1.092475 2.726297 38 H 3.224458 2.424210 2.713714 3.780611 3.754835 39 H 3.754467 3.880309 2.130390 3.633500 4.938754 40 H 5.160774 5.067974 3.424295 5.641899 6.474503 41 H 5.625562 5.706126 3.422494 5.392029 7.024175 42 H 4.987901 2.864176 3.752764 6.272079 5.568957 43 H 4.950324 5.421576 7.181496 5.813788 3.495962 44 H 6.467540 4.458242 4.880696 7.254562 7.021170 45 H 6.338563 6.920462 8.607297 6.861635 4.845976 46 H 4.582756 5.062409 6.147589 4.727638 3.726333 47 H 8.289231 8.742003 10.415481 8.629878 6.866068 48 H 7.054326 7.379462 8.512959 7.064557 6.144274 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630489 6.796656 0.000000 19 C 1.383863 2.783039 7.992232 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512029 4.146767 6.838783 4.231522 4.779862 22 C 6.655480 7.280583 1.367523 8.010887 8.550742 23 C 2.364916 2.384082 8.635224 1.385969 1.384973 24 C 7.900447 7.769713 1.475712 9.253974 9.142556 25 C 4.684201 4.172532 7.311516 5.295690 4.835371 26 C 9.124033 9.134251 2.510024 10.489312 10.501497 27 C 8.073559 7.529092 2.484006 9.380046 8.907230 28 C 10.313289 10.122987 3.780483 11.671266 11.503102 29 C 9.392327 8.694615 3.763632 10.680596 10.061104 30 C 10.434837 9.928079 4.269692 11.759574 11.305326 31 C 11.782561 11.147452 5.704860 13.092284 12.514238 32 H 2.751661 3.850933 4.310081 3.981702 4.821148 33 H 4.138220 4.472348 3.619447 5.461279 5.724322 34 H 2.923705 4.160194 4.698419 4.202711 5.157797 35 H 4.564624 3.834074 4.109983 5.586516 4.990260 36 H 3.376062 3.006291 5.356505 4.163003 3.855161 37 H 4.557580 4.631620 4.321704 5.526009 5.585392 38 H 3.997465 2.872512 4.912990 5.045487 4.186855 39 H 3.350781 1.082977 6.587302 3.865981 2.145394 40 H 2.151584 3.865424 8.647352 1.082440 3.409944 41 H 3.839248 2.163307 8.901994 3.399854 1.083114 42 H 3.413256 4.633368 7.090240 4.059849 5.146864 43 H 7.572757 8.317655 2.212348 8.917899 9.574972 44 H 5.568672 4.711566 8.037494 6.063679 5.265600 45 H 9.261984 9.535344 2.740329 10.627866 10.875428 46 H 7.296565 6.558263 2.673215 8.560895 7.928049 47 H 11.252674 11.158006 4.654810 12.618303 12.535836 48 H 9.717637 8.765320 4.630805 10.952064 10.099502 21 22 23 24 25 21 C 0.000000 22 C 6.887654 0.000000 23 C 4.793473 8.844202 0.000000 24 C 7.842636 2.537907 9.783344 0.000000 25 C 2.091263 7.716007 5.337618 8.015499 0.000000 26 C 8.968342 3.031610 11.090588 1.400527 9.218767 27 C 7.911402 3.763476 9.721496 1.400276 7.722438 28 C 9.998723 4.411699 12.189114 2.421695 10.037686 29 C 9.059129 4.946473 10.951834 2.422007 8.677613 30 C 10.040569 5.207959 12.127604 2.794165 9.793256 31 C 11.272527 6.619171 13.399297 4.229355 10.873788 32 H 4.832718 4.221125 4.846478 5.693969 5.970457 33 H 3.238988 3.841498 6.110583 4.617038 3.884520 34 H 2.644548 4.518939 5.146551 5.956910 4.136226 35 H 6.343383 4.880545 5.735471 4.918478 6.513520 36 H 6.019941 5.791779 4.337661 6.413293 6.495694 37 H 6.910568 4.657045 5.955723 5.393478 7.551913 38 H 3.704747 5.656235 5.087453 5.588545 3.184611 39 H 4.596166 7.261519 3.369174 7.389685 4.183270 40 H 4.721933 8.516098 2.161383 9.973610 6.026162 41 H 5.584376 9.420555 2.144243 9.811929 5.309304 42 H 1.080325 6.935332 4.875578 8.213220 3.150623 43 H 7.626665 1.079884 9.814444 2.942683 8.520589 44 H 3.135518 8.553145 5.900918 8.605624 1.080409 45 H 9.184109 2.744617 11.344260 2.162192 9.659305 46 H 7.221578 4.025463 8.807189 2.146568 6.913460 47 H 10.898899 5.074875 13.184650 3.404355 11.000263 48 H 9.326452 5.884763 11.093076 3.404981 8.706975 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454157 1.435191 32 H 6.803855 6.149272 8.073747 7.527739 8.391018 33 H 5.757242 4.827758 6.831805 6.066322 6.965012 34 H 7.023111 6.362079 8.230332 7.672144 8.516924 35 H 6.212271 4.762170 7.163622 5.942730 7.048687 36 H 7.669777 6.422961 8.738820 7.661629 8.736445 37 H 6.492524 5.654677 7.606967 6.901306 7.786432 38 H 6.948046 5.177544 7.789655 6.253848 7.489173 39 H 8.782723 6.971060 9.663708 8.043920 9.336462 40 H 11.150936 10.207248 12.381620 11.535054 12.558622 41 H 11.193669 9.449179 12.122521 10.524435 11.819347 42 H 9.270591 8.448013 10.383166 9.653360 10.557721 43 H 2.929513 4.299323 4.257943 5.300031 5.282916 44 H 9.812642 8.162024 10.524279 8.998088 10.152975 45 H 1.084263 3.402115 2.131757 3.872895 3.385113 46 H 3.392273 1.083462 3.871828 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797707 0.000000 33 H 8.279375 3.311507 0.000000 34 H 9.881214 2.593549 1.778255 0.000000 35 H 8.298037 3.058455 4.283606 4.731030 0.000000 36 H 10.024143 2.492618 4.743876 4.530643 1.775885 37 H 9.105337 2.474385 4.898075 4.856640 1.774421 38 H 8.656159 4.034876 2.572569 3.479096 3.481416 39 H 10.486867 4.306799 4.508518 4.617315 3.519987 40 H 13.918043 4.511798 6.141404 4.678098 6.462080 41 H 12.964704 5.797119 6.571480 6.157624 5.546168 42 H 11.837922 4.756418 3.632100 2.540625 6.742268 43 H 6.622838 5.156464 4.671881 5.293194 5.938647 44 H 11.138329 6.907499 4.774784 5.187891 7.120397 45 H 4.583639 6.828250 6.012009 7.076059 6.644531 46 H 4.597386 5.589719 4.282694 5.827075 3.960603 47 H 2.675785 8.947612 7.746417 9.088382 8.163695 48 H 2.675810 8.059895 6.517032 8.175185 6.188051 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979968 4.815644 0.000000 39 H 3.152182 4.691192 2.393735 0.000000 40 H 4.970902 6.179661 6.022941 4.948343 0.000000 41 H 4.520038 6.286686 4.733831 2.493972 4.298048 42 H 6.246026 7.042929 4.522107 5.254230 4.318625 43 H 6.830367 5.623662 6.644725 8.319357 9.355830 44 H 7.183402 8.308056 3.708464 4.557889 6.825067 45 H 7.949692 6.655167 7.500042 9.294450 11.201726 46 H 5.631456 5.100224 4.218926 5.944185 9.440400 47 H 9.706755 8.492924 8.835940 10.724553 13.291400 48 H 7.932040 7.349029 6.309199 8.009176 11.863804 41 42 43 44 45 41 H 0.000000 42 H 6.042090 0.000000 43 H 10.463760 7.606374 0.000000 44 H 5.539907 4.166540 9.360712 0.000000 45 H 11.637185 9.364451 2.295339 10.334906 0.000000 46 H 8.426036 7.827446 4.765925 7.322973 4.294904 47 H 13.175545 11.236741 4.714744 11.497109 2.454858 48 H 10.460002 10.014265 6.315958 8.904234 4.956924 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478198 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833755 0.0627200 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9428078488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9006905477 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 421. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2659 3. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 3 cycles NFock= 3 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 0.000000556 -0.000003457 -0.000002287 2 9 0.000000363 -0.000002281 -0.000000403 3 9 -0.000000364 0.000001987 0.000000429 4 8 -0.000000306 0.000001593 0.000000517 5 7 0.000000255 -0.000000880 0.000003379 6 7 0.000000067 -0.000000415 -0.000001670 7 7 0.000000063 0.000000710 0.000004172 8 7 0.000000197 -0.000000756 0.000005562 9 7 -0.000000217 0.000001958 -0.000000628 10 6 0.000000024 0.000000183 0.000000189 11 6 0.000000055 -0.000000439 -0.000001719 12 6 0.000000250 -0.000001309 0.000001493 13 6 -0.000000110 0.000000631 0.000000246 14 6 -0.000000269 0.000001153 -0.000003048 15 6 0.000000080 -0.000001204 -0.000001831 16 6 0.000000138 -0.000000540 -0.000000023 17 6 -0.000000464 0.000002393 0.000000518 18 6 0.000000287 -0.000001464 -0.000001701 19 6 -0.000000038 -0.000000178 -0.000000014 20 6 -0.000000436 0.000002871 0.000000653 21 6 0.000000299 -0.000001709 0.000004071 22 6 0.000000505 -0.000003261 -0.000002190 23 6 -0.000000223 0.000001567 0.000000452 24 6 0.000000049 -0.000000796 -0.000001547 25 6 0.000000003 0.000000613 0.000005602 26 6 0.000000282 -0.000001754 -0.000002000 27 6 -0.000000144 0.000000884 -0.000000822 28 6 0.000000199 -0.000001027 -0.000001905 29 6 -0.000000144 0.000001611 -0.000000494 30 6 -0.000000001 0.000000648 -0.000001089 31 6 -0.000000650 0.000001213 -0.000000559 32 1 0.000000211 -0.000001384 -0.000002156 33 1 0.000000297 -0.000001494 0.000001613 34 1 0.000000459 -0.000002548 0.000001080 35 1 -0.000000432 0.000002164 -0.000002718 36 1 -0.000000372 0.000001742 -0.000003037 37 1 -0.000000220 0.000000698 -0.000004414 38 1 -0.000000261 0.000001812 0.000001906 39 1 -0.000000528 0.000003396 0.000000809 40 1 0.000000211 -0.000001174 -0.000000183 41 1 -0.000000715 0.000004206 0.000000941 42 1 0.000000563 -0.000002859 0.000003722 43 1 0.000000705 -0.000004365 -0.000002313 44 1 -0.000000124 0.000001631 0.000006557 45 1 0.000000479 -0.000003081 -0.000002606 46 1 -0.000000296 0.000001664 -0.000000449 47 1 0.000000240 -0.000001853 -0.000002137 48 1 -0.000000524 0.000002902 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006557 RMS 0.000001805 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 0.000000060 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= 2.27D-12 DEPred=-3.62D-12 R=-6.28D-01 Trust test=-6.28D-01 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00125 0.00322 0.00367 0.00513 0.00600 Eigenvalues --- 0.00859 0.00945 0.01198 0.01489 0.01501 Eigenvalues --- 0.01720 0.01862 0.01960 0.02101 0.02105 Eigenvalues --- 0.02149 0.02163 0.02180 0.02198 0.02207 Eigenvalues --- 0.02213 0.02218 0.02234 0.02247 0.02255 Eigenvalues --- 0.02270 0.02278 0.02289 0.02318 0.02475 Eigenvalues --- 0.02516 0.02692 0.02876 0.03509 0.03919 Eigenvalues --- 0.04947 0.05201 0.05336 0.05593 0.05613 Eigenvalues --- 0.05695 0.06017 0.06485 0.06564 0.06964 Eigenvalues --- 0.07665 0.08364 0.08550 0.09326 0.12303 Eigenvalues --- 0.14674 0.15380 0.15581 0.15922 0.15971 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16010 Eigenvalues --- 0.16030 0.16093 0.16163 0.16429 0.17091 Eigenvalues --- 0.17515 0.19304 0.20502 0.21989 0.22258 Eigenvalues --- 0.22847 0.23089 0.23376 0.23959 0.24031 Eigenvalues --- 0.24224 0.24805 0.24831 0.25008 0.25201 Eigenvalues --- 0.25420 0.25873 0.26178 0.26583 0.27331 Eigenvalues --- 0.28477 0.29168 0.29640 0.30392 0.31918 Eigenvalues --- 0.32547 0.32750 0.33601 0.34515 0.34521 Eigenvalues --- 0.34591 0.34666 0.34700 0.34945 0.35089 Eigenvalues --- 0.35434 0.35490 0.35551 0.35593 0.35663 Eigenvalues --- 0.35743 0.35809 0.36033 0.36064 0.36255 Eigenvalues --- 0.36351 0.40372 0.41533 0.42086 0.42614 Eigenvalues --- 0.43002 0.43565 0.44383 0.45944 0.46553 Eigenvalues --- 0.46604 0.46837 0.47509 0.47792 0.47942 Eigenvalues --- 0.48026 0.49186 0.50054 0.50209 0.51995 Eigenvalues --- 0.52445 0.53599 0.55135 0.56416 0.60999 Eigenvalues --- 0.64101 0.65209 1.28750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-7.52361635D-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: 0.75667 0.24333 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002238 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 0.00000 2.65830 R6 1.83769 0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 0.00000 -0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 -0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.84880 -0.00000 -0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 -0.00000 0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 0.00000 -0.00000 0.00000 0.00000 2.04551 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 2.64661 0.00000 -0.00000 0.00000 0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 -0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 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0.00000 1.92756 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21416 -0.00000 -0.00000 -0.00000 -0.00000 2.21416 A57 1.92096 0.00000 -0.00000 0.00000 0.00000 1.92096 A58 2.11087 -0.00000 0.00000 -0.00000 -0.00000 2.11087 A59 2.25125 -0.00000 -0.00000 0.00000 -0.00000 2.25125 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08399 -0.00000 -0.00000 -0.00000 -0.00000 2.08399 A62 2.13095 0.00000 0.00000 0.00000 0.00000 2.13095 A63 2.12093 0.00000 -0.00000 0.00000 0.00000 2.12093 A64 2.08475 -0.00000 -0.00000 -0.00000 -0.00000 2.08475 A65 2.07751 -0.00000 0.00000 -0.00000 -0.00000 2.07751 A66 2.00264 0.00000 -0.00000 0.00000 0.00000 2.00264 A67 2.12366 -0.00000 0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 0.00000 0.00000 -0.00000 -0.00000 2.15687 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 0.00000 -0.00000 0.00000 0.00000 2.10180 A71 2.07408 0.00000 0.00000 -0.00000 0.00000 2.07408 A72 2.10749 0.00000 -0.00000 0.00000 0.00000 2.10749 A73 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0.00001 -0.75732 D7 1.35588 0.00000 0.00000 0.00001 0.00001 1.35589 D8 3.03743 -0.00000 -0.00000 -0.00001 -0.00001 3.03742 D9 0.00984 0.00000 0.00000 0.00000 0.00000 0.00984 D10 -1.02797 -0.00000 -0.00000 -0.00002 -0.00002 -1.02799 D11 1.05835 -0.00000 -0.00000 -0.00002 -0.00002 1.05833 D12 3.12150 -0.00000 -0.00000 -0.00002 -0.00002 3.12149 D13 1.97331 -0.00000 -0.00000 -0.00003 -0.00003 1.97328 D14 -2.22355 -0.00000 -0.00000 -0.00003 -0.00003 -2.22358 D15 -0.16040 -0.00000 -0.00000 -0.00003 -0.00003 -0.16043 D16 -0.01601 0.00000 -0.00000 -0.00000 -0.00000 -0.01601 D17 3.13210 -0.00000 0.00000 0.00000 0.00000 3.13210 D18 -3.02901 0.00000 0.00000 0.00001 0.00001 -3.02899 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 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13801 D22 0.00216 -0.00000 0.00000 -0.00000 0.00000 0.00216 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00076 -0.00000 -0.00000 -0.00000 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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 3.13449 D84 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D85 0.00302 -0.00000 -0.00000 -0.00000 -0.00000 0.00302 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 0.00409 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 0.23000 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 -0.00121 0.00000 -0.00000 -0.00000 -0.00000 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D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 -0.00000 -0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 -0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 0.00000 -0.00000 0.00000 0.00000 -0.00495 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 -0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 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=-2.023281D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763104 -1.701527 2.596173 2 9 0 -3.549691 -0.999405 1.766649 3 9 0 -6.991895 -0.956781 -1.398828 4 8 0 -0.814835 0.236338 -1.265763 5 7 0 -2.119008 2.019105 0.700616 6 7 0 1.555722 -1.052755 0.249889 7 7 0 -1.848801 2.725730 -0.421669 8 7 0 -3.658582 3.572138 0.623515 9 7 0 8.632988 0.990634 -1.670379 10 6 0 -1.514116 -0.222427 -0.134664 11 6 0 -0.878744 -1.580943 0.288750 12 6 0 -1.367017 0.817481 1.003907 13 6 0 -2.998757 -0.433022 -0.467684 14 6 0 -0.818938 -2.561906 -0.886661 15 6 0 0.489453 -1.408524 0.897789 16 6 0 -3.943049 -0.805867 0.487418 17 6 0 -3.470914 -0.247683 -1.767036 18 6 0 2.658960 -0.984352 1.074873 19 6 0 -5.286157 -0.988146 0.208291 20 6 0 -4.810085 -0.419964 -2.100243 21 6 0 -3.203586 2.529752 1.300499 22 6 0 2.417509 -1.300530 2.383251 23 6 0 -5.695429 -0.787291 -1.100550 24 6 0 3.953994 -0.573997 0.498487 25 6 0 -2.799131 3.644563 -0.421998 26 6 0 5.152201 -0.726622 1.207346 27 6 0 3.990372 -0.016923 -0.785694 28 6 0 6.357605 -0.323841 0.655588 29 6 0 5.190384 0.387361 -1.349012 30 6 0 6.379622 0.236280 -0.627185 31 6 0 7.625802 0.653188 -1.204243 32 1 0 -1.530276 -1.997722 1.061579 33 1 0 -0.312842 1.081526 1.107277 34 1 0 -1.734958 0.429366 1.952537 35 1 0 -0.160250 -2.178885 -1.666855 36 1 0 -1.815070 -2.714645 -1.308665 37 1 0 -0.436424 -3.527147 -0.546815 38 1 0 -1.012590 1.183171 -1.366207 39 1 0 -2.758079 0.032959 -2.532507 40 1 0 -5.983073 -1.274428 0.985483 41 1 0 -5.164001 -0.273655 -3.113394 42 1 0 -3.612913 2.120630 2.212734 43 1 0 3.102422 -1.307367 3.218115 44 1 0 -2.866788 4.390538 -1.200604 45 1 0 5.152744 -1.174355 2.194848 46 1 0 3.064059 0.097222 -1.335971 47 1 0 7.280640 -0.446802 1.210443 48 1 0 5.210016 0.820347 -2.342660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755266 4.676625 0.000000 4 O 4.599974 4.266383 6.292639 0.000000 5 N 5.073737 3.506377 6.083468 2.957325 0.000000 6 N 2.560117 5.326223 8.705701 3.094916 4.810730 7 N 5.960706 4.643101 6.400558 2.824650 1.353460 8 N 7.159206 4.713557 5.975948 4.773241 2.188183 9 N 9.348062 12.813707 15.748115 9.486519 11.058245 10 C 3.851096 2.891756 5.669519 1.406714 2.467397 11 C 2.834503 3.107464 6.372449 2.392301 3.829913 12 C 3.663077 2.940564 6.368703 2.407080 1.449611 13 C 5.014770 2.369928 4.133583 2.419605 2.855137 14 C 3.920872 4.115638 6.398761 2.823810 5.019491 15 C 1.745062 4.151744 7.838946 3.014581 4.311796 16 C 5.234208 1.352264 3.588337 3.734375 3.369428 17 C 6.251253 3.613616 3.610499 2.745962 3.613209 18 C 2.534356 6.247090 9.962879 4.363017 5.655953 19 C 6.542512 2.333222 2.343790 4.864660 4.395085 20 C 7.399944 4.108187 2.353817 4.133898 4.586476 21 C 5.942821 3.576595 5.813223 4.189460 1.340496 22 C 1.715573 6.006526 10.146880 5.111293 5.867812 23 C 7.497616 3.587480 1.341089 4.989520 4.889871 24 C 3.981632 7.621975 11.115701 5.148879 6.606541 25 C 7.097855 5.188444 6.301256 4.033034 2.089245 26 C 4.705683 8.724113 12.422728 6.530626 7.788855 27 C 4.968920 8.020740 11.039450 4.835765 6.609013 28 C 6.079665 9.992265 13.521479 7.446428 8.794566 29 C 6.287189 9.381864 12.256309 6.007695 7.764714 30 C 6.759467 10.288275 13.446795 7.222741 8.784545 31 C 8.190510 11.681134 14.707376 8.451148 10.022751 32 H 2.775302 2.360466 6.080003 3.304452 4.075757 33 H 3.334644 3.904131 7.419232 2.568591 2.075250 34 H 3.345935 2.317153 6.386583 3.352811 2.059629 35 H 4.387922 4.966733 6.945268 2.534297 5.202381 36 H 4.787603 3.925368 5.467882 3.116185 5.151502 37 H 3.827549 4.629690 7.092736 3.850182 5.928581 38 H 5.212967 4.584245 6.350791 0.972465 2.488916 39 H 6.458369 4.491678 4.493329 2.328562 3.847892 40 H 6.948931 2.570448 2.608363 5.836198 5.085224 41 H 8.352757 5.191101 2.597613 4.752797 5.392161 42 H 5.822837 3.152397 5.825063 4.845589 2.128041 43 H 2.452464 6.815585 11.105598 6.150861 6.683303 44 H 8.043935 6.190511 6.756450 4.633803 3.130097 45 H 4.439359 8.714720 12.667048 7.041157 8.081416 46 H 4.898127 7.387187 10.111235 3.882023 5.891138 47 H 6.780328 10.858674 14.518044 8.493232 9.731084 48 H 7.108230 9.845323 12.366714 6.148138 8.025779 6 7 8 9 10 6 N 0.000000 7 N 5.130177 0.000000 8 N 6.979843 2.254800 0.000000 9 N 7.612526 10.697557 12.767490 0.000000 10 C 3.203316 2.980941 4.424058 10.334102 0.000000 11 C 2.491409 4.471368 5.864624 10.046106 1.558378 12 C 3.550878 2.430183 3.603346 10.352869 1.548996 13 C 4.652124 3.361879 4.203260 11.780100 1.536037 14 C 3.034517 5.407025 6.926089 10.127865 2.553808 15 C 1.297412 4.929549 6.487559 8.869533 2.546973 16 C 5.509434 4.205293 4.389348 12.885659 2.574316 17 C 5.475692 3.644509 4.510098 12.167465 2.548398 18 C 1.379280 6.026960 7.802350 6.864837 4.411131 19 C 6.842311 5.099524 4.859795 14.184061 3.864226 20 C 6.815207 4.634890 4.968068 13.523712 3.842647 21 C 6.048897 2.199934 1.323592 12.300385 3.533905 22 C 2.314153 6.502287 7.984889 7.766178 4.791646 23 C 7.380607 5.253450 5.111337 14.449542 4.328439 24 C 2.458194 6.738495 8.669336 5.389344 5.515860 25 C 6.440573 1.321886 1.355359 11.802336 4.085026 26 C 3.736006 7.974111 9.820901 4.831785 6.818723 27 C 2.841285 6.461470 8.565846 4.832362 5.546662 28 C 4.873806 8.820740 10.747264 3.509320 7.911939 29 C 4.223882 7.475163 9.609260 3.509806 6.840819 30 C 5.069603 8.599217 10.651654 2.595181 7.922379 31 C 6.470750 9.730156 11.798232 1.159990 9.243852 32 H 3.327941 4.961097 5.978707 10.940101 2.140778 33 H 2.963411 2.720340 4.198947 9.367577 2.164664 34 H 3.990522 3.305011 3.917097 10.997037 2.197729 35 H 2.808316 5.334505 7.110443 9.347026 2.829893 36 H 4.068563 5.512311 6.830483 11.091521 2.771282 37 H 3.275057 6.411625 7.883643 10.194458 3.500352 38 H 3.769265 1.992709 4.082577 9.652293 1.934924 39 H 5.246846 3.540260 4.826714 11.463718 2.713360 40 H 7.577841 5.922292 5.387345 15.027087 4.725781 41 H 7.554691 5.218452 5.569641 13.929739 4.711382 42 H 6.374788 3.227741 2.152807 12.896416 3.924938 43 H 3.356706 7.350408 8.732278 7.730805 5.807809 44 H 7.161841 2.101101 2.150378 12.001037 4.923961 45 H 4.090992 8.430804 10.131029 5.633760 7.125996 46 H 2.472343 5.646343 7.817195 5.650043 4.743944 47 H 5.836482 9.801807 11.668887 3.492020 8.899853 48 H 4.856303 7.559602 9.747952 3.492521 7.153780 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526731 2.528223 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900490 3.870882 2.495283 0.000000 16 C 3.167045 3.088359 1.393887 3.838207 4.492067 17 C 3.566957 3.638554 1.394847 3.628177 4.912570 18 C 3.672773 4.411364 5.890094 4.293258 2.217666 19 C 4.447828 4.387819 2.448940 4.861244 5.831792 20 C 4.744534 4.798097 2.438510 4.689345 6.168513 21 C 4.829735 2.528403 3.456364 6.032843 5.413938 22 C 3.915463 4.550956 6.181936 4.770532 2.436321 23 C 5.075480 5.073379 2.792502 5.193763 6.529323 24 C 4.940981 5.523117 7.020976 5.352690 3.585934 25 C 5.612394 3.475132 4.082724 6.531258 6.171735 26 C 6.160031 6.702675 8.326466 6.588446 4.722503 27 C 5.225790 5.709687 7.008722 5.442113 4.126391 28 C 7.353885 7.816248 9.424180 7.673997 5.972472 29 C 6.587169 6.980025 8.277185 6.709984 5.511087 30 C 7.538243 7.937800 9.403584 7.727641 6.302779 31 C 8.918950 9.261410 10.705308 9.041643 7.719888 32 H 1.093373 2.820523 2.635027 2.149405 2.110281 33 H 2.842354 1.091646 3.462441 4.184079 2.624483 34 H 2.746385 1.088996 2.863279 4.224670 3.072187 35 H 2.167524 4.191357 3.541634 1.090540 2.755535 36 H 2.171110 4.245545 2.704472 1.092564 3.447494 37 H 2.163683 4.706010 4.018136 1.092475 2.726296 38 H 3.224457 2.424208 2.713721 3.780617 3.754823 39 H 3.754474 3.880303 2.130390 3.633511 4.938752 40 H 5.160771 5.067977 3.424295 5.641880 6.474508 41 H 5.625567 5.706122 3.422494 5.392032 7.024176 42 H 4.987889 2.864176 3.752728 6.272056 5.568969 43 H 4.950324 5.421585 7.181502 5.813786 3.495962 44 H 6.467540 4.458241 4.880708 7.254566 7.021163 45 H 6.338563 6.920480 8.607300 6.861631 4.845976 46 H 4.582756 5.062434 6.147586 4.727632 3.726333 47 H 8.289230 8.742027 10.415483 8.629870 6.866068 48 H 7.054325 7.379490 8.512956 7.064549 6.144273 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796652 0.000000 19 C 1.383863 2.783040 7.992238 0.000000 20 C 2.756205 1.390714 8.135511 2.424625 0.000000 21 C 3.512017 4.146731 6.838807 4.231504 4.779823 22 C 6.655492 7.280583 1.367523 8.010900 8.550744 23 C 2.364916 2.384082 8.635226 1.385969 1.384973 24 C 7.900454 7.769706 1.475712 9.253979 9.142549 25 C 4.684220 4.172529 7.311514 5.295711 4.835372 26 C 9.124042 9.134245 2.510024 10.489320 10.501491 27 C 8.073563 7.529082 2.484006 9.380047 8.907217 28 C 10.313298 10.122979 3.780483 11.671272 11.503093 29 C 9.392330 8.694602 3.763632 10.680596 10.061088 30 C 10.434843 9.928068 4.269692 11.759577 11.305312 31 C 11.782566 11.147439 5.704859 13.092285 12.514222 32 H 2.751663 3.850945 4.310081 3.981707 4.821161 33 H 4.138222 4.472347 3.619462 5.461281 5.724321 34 H 2.923703 4.160188 4.698447 4.202708 5.157790 35 H 4.564608 3.834068 4.109980 5.586498 4.990250 36 H 3.376040 3.006298 5.356502 4.162980 3.855162 37 H 4.557567 4.631625 4.321699 5.525995 5.585395 38 H 3.997473 2.872518 4.912974 5.045497 4.186862 39 H 3.350781 1.082977 6.587293 3.865981 2.145394 40 H 2.151584 3.865424 8.647362 1.082440 3.409944 41 H 3.839248 2.163307 8.901988 3.399854 1.083114 42 H 3.413223 4.633318 7.090277 4.059806 5.146806 43 H 7.572771 8.317656 2.212347 8.917915 9.574977 44 H 5.568697 4.711571 8.037483 6.063709 5.265613 45 H 9.261995 9.535341 2.740329 10.627876 10.875425 46 H 7.296567 6.558250 2.673215 8.560893 7.928035 47 H 11.252683 11.157999 4.654810 12.618310 12.535828 48 H 9.717639 8.765305 4.630805 10.952061 10.099483 21 22 23 24 25 21 C 0.000000 22 C 6.887679 0.000000 23 C 4.793443 8.844210 0.000000 24 C 7.842667 2.537907 9.783342 0.000000 25 C 2.091263 7.716003 5.337631 8.015500 0.000000 26 C 8.968379 3.031610 11.090588 1.400527 9.218769 27 C 7.911433 3.763476 9.721489 1.400276 7.722441 28 C 9.998764 4.411700 12.189112 2.421695 10.037691 29 C 9.059165 4.946473 10.951825 2.422007 8.677619 30 C 10.040610 5.207960 12.127598 2.794164 9.793263 31 C 11.272571 6.619172 13.399288 4.229355 10.873797 32 H 4.832709 4.221126 4.846488 5.693969 5.970459 33 H 3.238996 3.841499 6.110583 4.617063 3.884517 34 H 2.644550 4.518964 5.146545 5.956943 4.136227 35 H 6.343370 4.880544 5.735455 4.918473 6.513518 36 H 6.019918 5.791778 4.337649 6.413288 6.495697 37 H 6.910555 4.657042 5.955717 5.393470 7.551912 38 H 3.704735 5.656216 5.087462 5.588531 3.184605 39 H 4.596127 7.261514 3.369174 7.389672 4.183254 40 H 4.721924 8.516115 2.161383 9.973618 6.026189 41 H 5.584332 9.420556 2.144243 9.811917 5.309299 42 H 1.080325 6.935373 4.875523 8.213266 3.150622 43 H 7.626694 1.079884 9.814455 2.942683 8.520584 44 H 3.135517 8.553132 5.900943 8.605613 1.080409 45 H 9.184145 2.744617 11.344264 2.162192 9.659305 46 H 7.221603 4.025463 8.807180 2.146568 6.913463 47 H 10.898943 5.074876 13.184649 3.404355 11.000268 48 H 9.326487 5.884764 11.093064 3.404981 8.706984 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719991 3.720293 2.453951 2.454156 1.435191 32 H 6.803855 6.149272 8.073747 7.527738 8.391018 33 H 5.757265 4.827792 6.831833 6.066360 6.965046 34 H 7.023145 6.362113 8.230369 7.672180 8.516962 35 H 6.212265 4.762162 7.163614 5.942721 7.048678 36 H 7.669772 6.422955 8.738813 7.661622 8.736438 37 H 6.492515 5.654667 7.606956 6.901294 7.786419 38 H 6.948031 5.177533 7.789642 6.253839 7.489163 39 H 8.782710 6.971043 9.663693 8.043901 9.336444 40 H 11.150948 10.207252 12.381631 11.535057 12.558629 41 H 11.193659 9.449161 12.122506 10.524413 11.819327 42 H 9.270645 8.448055 10.383226 9.653408 10.557777 43 H 2.929514 4.299324 4.257944 5.300032 5.282917 44 H 9.812631 8.162016 10.524269 8.998082 10.152968 45 H 1.084263 3.402115 2.131757 3.872895 3.385113 46 H 3.392273 1.083462 3.871828 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797706 0.000000 33 H 8.279412 3.311496 0.000000 34 H 9.881253 2.593541 1.778255 0.000000 35 H 8.298027 3.058455 4.283617 4.731033 0.000000 36 H 10.024134 2.492618 4.743878 4.530636 1.775885 37 H 9.105322 2.474385 4.898077 4.856639 1.774421 38 H 8.656150 4.034876 2.572568 3.479094 3.481421 39 H 10.486847 4.306811 4.508515 4.617308 3.519990 40 H 13.918048 4.511800 6.141406 4.678097 6.462059 41 H 12.964681 5.797134 6.571478 6.157616 5.546161 42 H 11.837982 4.756402 3.632112 2.540629 6.742249 43 H 6.622838 5.156465 4.671881 5.293219 5.938645 44 H 11.138323 6.907503 4.774779 5.187892 7.120397 45 H 4.583639 6.828250 6.012024 7.076091 6.644527 46 H 4.597385 5.589719 4.282730 5.827106 3.960596 47 H 2.675784 8.947612 7.746444 9.088419 8.163688 48 H 2.675810 8.059894 6.517073 8.175221 6.188042 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979981 4.815647 0.000000 39 H 3.152203 4.691205 2.393737 0.000000 40 H 4.970874 6.179643 6.022950 4.948343 0.000000 41 H 4.520046 6.286694 4.733837 2.493973 4.298048 42 H 6.245989 7.042909 4.522093 5.254181 4.318590 43 H 6.830365 5.623660 6.644705 8.319351 9.355851 44 H 7.183412 8.308058 3.708460 4.557880 6.825104 45 H 7.949687 6.655159 7.500026 9.294441 11.201741 46 H 5.631451 5.100215 4.218918 5.944167 9.440401 47 H 9.706747 8.492912 8.835927 10.724539 13.291412 48 H 7.932032 7.349016 6.309194 8.009155 11.863804 41 42 43 44 45 41 H 0.000000 42 H 6.042029 0.000000 43 H 10.463762 7.606423 0.000000 44 H 5.539914 4.166540 9.360698 0.000000 45 H 11.637178 9.364507 2.295341 10.334893 0.000000 46 H 8.426016 7.827480 4.765925 7.322966 4.294904 47 H 13.175531 11.236804 4.714745 11.497099 2.454858 48 H 10.459976 10.014310 6.315959 8.904230 4.956924 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833752 0.0627199 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9424159186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9002985944 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3025 1984. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000535 -0.000003482 -0.000002358 2 9 0.000000414 -0.000002260 -0.000000359 3 9 -0.000000332 0.000002003 0.000000458 4 8 -0.000000297 0.000001759 0.000000746 5 7 0.000000054 -0.000000861 0.000003125 6 7 -0.000000031 -0.000000442 -0.000001521 7 7 -0.000000028 0.000000463 0.000004038 8 7 0.000000394 -0.000000827 0.000005749 9 7 -0.000000482 0.000001878 -0.000000466 10 6 -0.000000050 0.000000089 0.000000170 11 6 -0.000000002 -0.000000288 -0.000001844 12 6 0.000000301 -0.000001343 0.000001472 13 6 -0.000000115 0.000000724 0.000000209 14 6 -0.000000260 0.000001153 -0.000003072 15 6 0.000000297 -0.000001222 -0.000001833 16 6 0.000000144 -0.000000570 -0.000000027 17 6 -0.000000344 0.000002421 0.000000649 18 6 0.000000194 -0.000001510 -0.000001835 19 6 0.000000004 -0.000000151 -0.000000018 20 6 -0.000000536 0.000002843 0.000000673 21 6 0.000000408 -0.000001632 0.000004284 22 6 0.000000529 -0.000003243 -0.000002102 23 6 -0.000000247 0.000001577 0.000000351 24 6 0.000000166 -0.000000832 -0.000001547 25 6 0.000000056 0.000000592 0.000005494 26 6 0.000000244 -0.000001722 -0.000002065 27 6 -0.000000190 0.000000881 -0.000000802 28 6 0.000000038 -0.000001082 -0.000001731 29 6 -0.000000315 0.000001553 -0.000000532 30 6 -0.000000173 0.000000603 -0.000000987 31 6 0.000000044 0.000001434 -0.000000925 32 1 0.000000150 -0.000001407 -0.000002123 33 1 0.000000278 -0.000001452 0.000001602 34 1 0.000000444 -0.000002555 0.000001097 35 1 -0.000000438 0.000002166 -0.000002692 36 1 -0.000000372 0.000001724 -0.000003047 37 1 -0.000000196 0.000000695 -0.000004439 38 1 -0.000000242 0.000001797 0.000001885 39 1 -0.000000618 0.000003339 0.000000759 40 1 0.000000203 -0.000001157 -0.000000200 41 1 -0.000000694 0.000004203 0.000000946 42 1 0.000000553 -0.000002824 0.000003726 43 1 0.000000714 -0.000004331 -0.000002297 44 1 -0.000000169 0.000001633 0.000006525 45 1 0.000000471 -0.000003053 -0.000002562 46 1 -0.000000308 0.000001619 -0.000000458 47 1 0.000000297 -0.000001804 -0.000002116 48 1 -0.000000492 0.000002900 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006525 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000048 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= 1.46D-11 DEPred=-2.02D-11 R=-7.19D-01 Trust test=-7.19D-01 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 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 --- 0.00148 0.00315 0.00372 0.00481 0.00609 Eigenvalues --- 0.00861 0.00935 0.01198 0.01482 0.01497 Eigenvalues --- 0.01723 0.01865 0.01960 0.02099 0.02104 Eigenvalues --- 0.02149 0.02163 0.02178 0.02197 0.02208 Eigenvalues --- 0.02213 0.02219 0.02235 0.02247 0.02255 Eigenvalues --- 0.02270 0.02277 0.02289 0.02320 0.02477 Eigenvalues --- 0.02517 0.02689 0.02897 0.03449 0.03934 Eigenvalues --- 0.04955 0.05203 0.05314 0.05588 0.05612 Eigenvalues --- 0.05692 0.05985 0.06495 0.06555 0.06924 Eigenvalues --- 0.07690 0.08300 0.08521 0.09316 0.12295 Eigenvalues --- 0.14580 0.15395 0.15544 0.15919 0.15970 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16008 Eigenvalues --- 0.16032 0.16092 0.16157 0.16451 0.17125 Eigenvalues --- 0.17531 0.19444 0.20359 0.21991 0.22184 Eigenvalues --- 0.22836 0.22997 0.23317 0.23911 0.24019 Eigenvalues --- 0.24227 0.24799 0.24846 0.24992 0.25188 Eigenvalues --- 0.25424 0.25852 0.26213 0.26623 0.27436 Eigenvalues --- 0.28556 0.29161 0.29724 0.30642 0.31979 Eigenvalues --- 0.32572 0.32736 0.33753 0.34512 0.34523 Eigenvalues --- 0.34590 0.34670 0.34834 0.34940 0.35082 Eigenvalues --- 0.35437 0.35490 0.35553 0.35590 0.35657 Eigenvalues --- 0.35735 0.35810 0.36034 0.36064 0.36192 Eigenvalues --- 0.36535 0.40505 0.41623 0.42102 0.42633 Eigenvalues --- 0.43020 0.43562 0.44323 0.45986 0.46351 Eigenvalues --- 0.46613 0.46830 0.47511 0.47800 0.47910 Eigenvalues --- 0.48050 0.49236 0.49941 0.50152 0.52080 Eigenvalues --- 0.52441 0.53596 0.55128 0.56410 0.61262 Eigenvalues --- 0.64547 0.65586 1.28860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-4.62631609D-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= 1.48152876D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003938 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 -0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 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 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 -0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 -0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 -0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18401 0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 0.00000 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2.25125 0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08399 0.00000 0.00000 0.00000 0.00000 2.08399 A62 2.13095 -0.00000 0.00000 -0.00000 -0.00000 2.13095 A63 2.12093 -0.00000 0.00000 0.00000 0.00000 2.12093 A64 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A65 2.07751 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00264 -0.00000 0.00000 -0.00000 -0.00000 2.00264 A67 2.12366 0.00000 0.00000 0.00000 0.00000 2.12366 A68 2.15687 -0.00000 0.00000 -0.00000 -0.00000 2.15687 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A71 2.07408 -0.00000 0.00000 -0.00000 -0.00000 2.07407 A72 2.10749 -0.00000 0.00000 0.00000 0.00000 2.10749 A73 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A74 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A75 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A76 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A77 2.09560 -0.00000 0.00000 -0.00000 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-0.00495 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.117316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763098 -1.701533 2.596161 2 9 0 -3.549687 -0.999412 1.766644 3 9 0 -6.991898 -0.956773 -1.398824 4 8 0 -0.814838 0.236349 -1.265767 5 7 0 -2.119011 2.019099 0.700627 6 7 0 1.555724 -1.052758 0.249881 7 7 0 -1.848821 2.725723 -0.421662 8 7 0 -3.658575 3.572143 0.623560 9 7 0 8.632995 0.990622 -1.670374 10 6 0 -1.514117 -0.222425 -0.134669 11 6 0 -0.878743 -1.580944 0.288733 12 6 0 -1.367016 0.817476 1.003907 13 6 0 -2.998758 -0.433018 -0.467687 14 6 0 -0.818933 -2.561896 -0.886686 15 6 0 0.489452 -1.408529 0.897777 16 6 0 -3.943048 -0.805868 0.487415 17 6 0 -3.470918 -0.247674 -1.767038 18 6 0 2.658959 -0.984354 1.074870 19 6 0 -5.286157 -0.988145 0.208290 20 6 0 -4.810090 -0.419953 -2.100243 21 6 0 -3.203572 2.529754 1.300533 22 6 0 2.417503 -1.300533 2.383246 23 6 0 -5.695432 -0.787284 -1.100549 24 6 0 3.953995 -0.574000 0.498486 25 6 0 -2.799145 3.644563 -0.421971 26 6 0 5.152191 -0.726557 1.207377 27 6 0 3.990385 -0.016994 -0.785724 28 6 0 6.357597 -0.323779 0.655620 29 6 0 5.190399 0.387286 -1.349041 30 6 0 6.379626 0.236272 -0.627183 31 6 0 7.625808 0.653178 -1.204240 32 1 0 -1.530276 -1.997732 1.061557 33 1 0 -0.312840 1.081522 1.107274 34 1 0 -1.734951 0.429354 1.952537 35 1 0 -0.160245 -2.178866 -1.666877 36 1 0 -1.815064 -2.714634 -1.308694 37 1 0 -0.436417 -3.527139 -0.546850 38 1 0 -1.012599 1.183181 -1.366206 39 1 0 -2.758086 0.032971 -2.532510 40 1 0 -5.983071 -1.274431 0.985482 41 1 0 -5.164008 -0.273641 -3.113392 42 1 0 -3.612884 2.120633 2.212776 43 1 0 3.102411 -1.307374 3.218114 44 1 0 -2.866814 4.390538 -1.200576 45 1 0 5.152727 -1.174233 2.194905 46 1 0 3.064080 0.097100 -1.336025 47 1 0 7.280623 -0.446687 1.210501 48 1 0 5.210039 0.820219 -2.342712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447604 0.000000 3 F 8.755258 4.676626 0.000000 4 O 4.599973 4.266382 6.292640 0.000000 5 N 5.073727 3.506370 6.083465 2.957324 0.000000 6 N 2.560116 5.326221 8.705704 3.094923 4.810733 7 N 5.960703 4.643087 6.400537 2.824645 1.353460 8 N 7.159191 4.713556 5.975966 4.773250 2.188183 9 N 9.348065 12.813707 15.748123 9.486527 11.058257 10 C 3.851091 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107466 6.372449 2.392301 3.829913 12 C 3.663068 2.940561 6.368703 2.407078 1.449611 13 C 5.014764 2.369928 4.133583 2.419605 2.855134 14 C 3.920876 4.115645 6.398766 2.823808 5.019490 15 C 1.745062 4.151740 7.838945 3.014584 4.311795 16 C 5.234198 1.352264 3.588337 3.734375 3.369423 17 C 6.251248 3.613616 3.610499 2.745963 3.613209 18 C 2.534357 6.247084 9.962879 4.363022 5.655951 19 C 6.542502 2.333222 2.343790 4.864660 4.395080 20 C 7.399938 4.108187 2.353817 4.133899 4.586475 21 C 5.942803 3.576599 5.813245 4.189469 1.340495 22 C 1.715573 6.006515 10.146874 5.111294 5.867804 23 C 7.497608 3.587481 1.341089 4.989521 4.889868 24 C 3.981632 7.621971 11.115704 5.148885 6.606543 25 C 7.097848 5.188434 6.301247 4.033037 2.089245 26 C 4.705682 8.724100 12.422729 6.530625 7.788826 27 C 4.968923 8.020749 11.039457 4.835782 6.609057 28 C 6.079666 9.992254 13.521481 7.446429 8.794543 29 C 6.287192 9.381872 12.256318 6.007711 7.764755 30 C 6.759470 10.288274 13.446801 7.222749 8.784554 31 C 8.190513 11.681134 14.707384 8.451156 10.022762 32 H 2.775303 2.360468 6.079999 3.304452 4.075758 33 H 3.334640 3.904130 7.419231 2.568587 2.075250 34 H 3.345919 2.317152 6.386585 3.352810 2.059629 35 H 4.387926 4.966739 6.945275 2.534294 5.202379 36 H 4.787607 3.925379 5.467889 3.116182 5.151502 37 H 3.827556 4.629698 7.092741 3.850180 5.928581 38 H 5.212968 4.584242 6.350786 0.972465 2.488917 39 H 6.458367 4.491678 4.493329 2.328565 3.847895 40 H 6.948920 2.570448 2.608363 5.836198 5.085217 41 H 8.352751 5.191101 2.597613 4.752798 5.392161 42 H 5.822813 3.152413 5.825104 4.845601 2.128041 43 H 2.452463 6.815571 11.105590 6.150862 6.683293 44 H 8.043930 6.190498 6.756431 4.633805 3.130097 45 H 4.439358 8.714699 12.667048 7.041152 8.081362 46 H 4.898132 7.387206 10.111246 3.882053 5.891219 47 H 6.780327 10.858656 14.518045 8.493229 9.731043 48 H 7.108234 9.845337 12.366726 6.148159 8.025846 6 7 8 9 10 6 N 0.000000 7 N 5.130187 0.000000 8 N 6.979847 2.254800 0.000000 9 N 7.612526 10.697586 12.767501 0.000000 10 C 3.203319 2.980935 4.424066 10.334106 0.000000 11 C 2.491409 4.471364 5.864630 10.046105 1.558378 12 C 3.550878 2.430184 3.603346 10.352873 1.548996 13 C 4.652127 3.361863 4.203272 11.780106 1.536037 14 C 3.034514 5.407017 6.926099 10.127857 2.553808 15 C 1.297412 4.929552 6.487558 8.869533 2.546974 16 C 5.509435 4.205276 4.389356 12.885662 2.574316 17 C 5.475697 3.644492 4.510119 12.167475 2.548399 18 C 1.379280 6.026970 7.802345 6.864838 4.411131 19 C 6.842312 5.099504 4.859805 14.184065 3.864225 20 C 6.815212 4.634871 4.968091 13.523722 3.842647 21 C 6.048897 2.199934 1.323592 12.300388 3.533915 22 C 2.314152 6.502290 7.984873 7.766182 4.791643 23 C 7.380610 5.253430 5.111355 14.449549 4.328439 24 C 2.458194 6.738510 8.669334 5.389345 5.515862 25 C 6.440582 1.321886 1.355359 11.802362 4.085026 26 C 3.736012 7.974095 9.820859 4.831785 6.818717 27 C 2.841278 6.461530 8.565896 4.832363 5.546676 28 C 4.873810 8.820732 10.747230 3.509321 7.911935 29 C 4.223878 7.475222 9.609308 3.509806 6.840831 30 C 5.069603 8.599242 10.651661 2.595181 7.922383 31 C 6.470750 9.730184 11.798242 1.159990 9.243857 32 H 3.327941 4.961092 5.978712 10.940100 2.140779 33 H 2.963411 2.720346 4.198942 9.367581 2.164663 34 H 3.990517 3.305011 3.917095 10.997036 2.197729 35 H 2.808315 5.334496 7.110452 9.347018 2.829892 36 H 4.068562 5.512300 6.830498 11.091514 2.771282 37 H 3.275052 6.411618 7.883652 10.194445 3.500352 38 H 3.769277 1.992704 4.082585 9.652310 1.934924 39 H 5.246853 3.540248 4.826738 11.463730 2.713361 40 H 7.577841 5.922272 5.387351 15.027089 4.725781 41 H 7.554696 5.218434 5.569667 13.929751 4.711382 42 H 6.374784 3.227741 2.152807 12.896408 3.924952 43 H 3.356706 7.350411 8.732258 7.730812 5.807805 44 H 7.161854 2.101101 2.150378 12.001073 4.923960 45 H 4.091003 8.430763 10.130955 5.633760 7.125985 46 H 2.472329 5.646443 7.817288 5.650043 4.743969 47 H 5.836487 9.801781 11.668828 3.492021 8.899844 48 H 4.856295 7.559689 9.748034 3.492521 7.153798 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910868 3.075600 0.000000 15 C 1.507521 2.900488 3.870881 2.495283 0.000000 16 C 3.167046 3.088357 1.393887 3.838214 4.492065 17 C 3.566956 3.638555 1.394847 3.628177 4.912571 18 C 3.672774 4.411360 5.890095 4.293259 2.217667 19 C 4.447828 4.387818 2.448940 4.861250 5.831790 20 C 4.744533 4.798097 2.438510 4.689346 6.168512 21 C 4.829742 2.528403 3.456381 6.032854 5.413936 22 C 3.915463 4.550947 6.181932 4.770536 2.436321 23 C 5.075479 5.073379 2.792502 5.193768 6.529321 24 C 4.940981 5.523116 7.020978 5.352688 3.585935 25 C 5.612394 3.475132 4.082720 6.531258 6.171737 26 C 6.160037 6.702649 8.326463 6.588467 4.722507 27 C 5.225783 5.709716 7.008733 5.442082 4.126388 28 C 7.353890 7.816228 9.424178 7.674012 5.972475 29 C 6.587163 6.980051 8.277196 6.709956 5.511084 30 C 7.538243 7.937803 9.403589 7.727635 6.302779 31 C 8.918949 9.261414 10.705313 9.041636 7.719889 32 H 1.093373 2.820526 2.635025 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184077 2.624484 34 H 2.746385 1.088997 2.863281 4.224672 3.072181 35 H 2.167523 4.191354 3.541637 1.090540 2.755535 36 H 2.171110 4.245546 2.704476 1.092564 3.447494 37 H 2.163683 4.706010 4.018139 1.092475 2.726296 38 H 3.224458 2.424209 2.713717 3.780614 3.754828 39 H 3.754472 3.880305 2.130390 3.633508 4.938754 40 H 5.160772 5.067975 3.424295 5.641888 6.474505 41 H 5.625566 5.706123 3.422494 5.392032 7.024177 42 H 4.987900 2.864176 3.752755 6.272074 5.568964 43 H 4.950324 5.421575 7.181496 5.813789 3.495962 44 H 6.467540 4.458241 4.880700 7.254563 7.021167 45 H 6.338576 6.920435 8.607294 6.861672 4.845985 46 H 4.582742 5.062493 6.147605 4.727574 3.726325 47 H 8.289238 8.741994 10.415478 8.629897 6.866072 48 H 7.054315 7.379534 8.512971 7.064504 6.144268 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630494 6.796656 0.000000 19 C 1.383864 2.783039 7.992236 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512031 4.146754 6.838797 4.231521 4.779848 22 C 6.655484 7.280581 1.367523 8.010892 8.550742 23 C 2.364916 2.384082 8.635226 1.385969 1.384973 24 C 7.900454 7.769711 1.475712 9.253979 9.142554 25 C 4.684211 4.172528 7.311519 5.295700 4.835368 26 C 9.124035 9.134248 2.510025 10.489315 10.501495 27 C 8.073572 7.529092 2.484006 9.380055 8.907227 28 C 10.313292 10.122983 3.780484 11.671268 11.503098 29 C 9.392339 8.694614 3.763632 10.680605 10.061099 30 C 10.434845 9.928076 4.269693 11.759580 11.305321 31 C 11.782569 11.147448 5.704861 13.092289 12.514231 32 H 2.751662 3.850941 4.310081 3.981705 4.821156 33 H 4.138221 4.472347 3.619459 5.461280 5.724321 34 H 2.923705 4.160190 4.698437 4.202710 5.157793 35 H 4.564613 3.834070 4.109981 5.586505 4.990254 36 H 3.376049 3.006297 5.356503 4.162990 3.855164 37 H 4.557574 4.631625 4.321699 5.526002 5.585396 38 H 3.997469 2.872515 4.912983 5.045492 4.186858 39 H 3.350781 1.082977 6.587299 3.865980 2.145394 40 H 2.151584 3.865424 8.647358 1.082440 3.409944 41 H 3.839248 2.163307 8.901992 3.399854 1.083114 42 H 3.413252 4.633352 7.090260 4.059842 5.146845 43 H 7.572761 8.317653 2.212349 8.917905 9.574973 44 H 5.568683 4.711564 8.037493 6.063692 5.265601 45 H 9.261983 9.535342 2.740331 10.627868 10.875429 46 H 7.296584 6.558265 2.673216 8.560907 7.928047 47 H 11.252674 11.158001 4.654811 12.618303 12.535832 48 H 9.717653 8.765319 4.630805 10.952074 10.099495 21 22 23 24 25 21 C 0.000000 22 C 6.887659 0.000000 23 C 4.793465 8.844205 0.000000 24 C 7.842660 2.537908 9.783345 0.000000 25 C 2.091263 7.715999 5.337623 8.015511 0.000000 26 C 8.968334 3.031607 11.090588 1.400527 9.218743 27 C 7.911473 3.763482 9.721497 1.400276 7.722502 28 C 9.998726 4.411699 12.189113 2.421695 10.037673 29 C 9.059203 4.946479 10.951834 2.422008 8.677680 30 C 10.040609 5.207963 12.127604 2.794165 9.793284 31 C 11.272572 6.619176 13.399295 4.229356 10.873821 32 H 4.832717 4.221126 4.846484 5.693969 5.970458 33 H 3.238989 3.841493 6.110582 4.617061 3.884518 34 H 2.644549 4.518948 5.146548 5.956935 4.136226 35 H 6.343379 4.880548 5.735461 4.918471 6.513518 36 H 6.019935 5.791780 4.337655 6.413287 6.495697 37 H 6.910565 4.657047 5.955722 5.393465 7.551913 38 H 3.704743 5.656220 5.087458 5.588543 3.184608 39 H 4.596151 7.261515 3.369174 7.389680 4.183259 40 H 4.721937 8.516106 2.161383 9.973617 6.026176 41 H 5.584359 9.420554 2.144243 9.811924 5.309298 42 H 1.080325 6.935344 4.875563 8.213250 3.150623 43 H 7.626669 1.079884 9.814448 2.942687 8.520579 44 H 3.135518 8.553133 5.900926 8.605631 1.080409 45 H 9.184070 2.744609 11.344263 2.162193 9.659250 46 H 7.221683 4.025472 8.807192 2.146568 6.913567 47 H 10.898883 5.074872 13.184649 3.404355 11.000229 48 H 9.326553 5.884771 11.093076 3.404982 8.707078 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149265 8.073751 7.527733 8.391017 33 H 5.757234 4.827828 6.831808 6.066390 6.965048 34 H 7.023113 6.362135 8.230342 7.672200 8.516959 35 H 6.212288 4.762127 7.163631 5.942689 7.048672 36 H 7.669792 6.422927 8.738828 7.661595 8.736432 37 H 6.492543 5.654622 7.606975 6.901253 7.786409 38 H 6.948027 5.177570 7.789641 6.253873 7.489178 39 H 8.782717 6.971056 9.663701 8.043914 9.336455 40 H 11.150940 10.207259 12.381625 11.535065 12.558630 41 H 11.193666 9.449170 12.122514 10.524424 11.819338 42 H 9.270591 8.448085 10.383178 9.653435 10.557767 43 H 2.929507 4.299336 4.257942 5.300044 5.282924 44 H 9.812612 8.162085 10.524259 8.998153 10.152998 45 H 1.084263 3.402115 2.131756 3.872894 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279415 3.311502 0.000000 34 H 9.881252 2.593546 1.778255 0.000000 35 H 8.298020 3.058455 4.283612 4.731032 0.000000 36 H 10.024127 2.492618 4.743877 4.530640 1.775885 37 H 9.105310 2.474386 4.898076 4.856640 1.774421 38 H 8.656166 4.034877 2.572567 3.479095 3.481418 39 H 10.486859 4.306807 4.508515 4.617312 3.519989 40 H 13.918050 4.511799 6.141405 4.678098 6.462067 41 H 12.964692 5.797129 6.571477 6.157619 5.546164 42 H 11.837973 4.756416 3.632103 2.540627 6.742263 43 H 6.622846 5.156464 4.671874 5.293201 5.938649 44 H 11.138357 6.907501 4.774782 5.187891 7.120396 45 H 4.583639 6.828262 6.011971 7.076039 6.644571 46 H 4.597385 5.589708 4.282802 5.827154 3.960525 47 H 2.675785 8.947618 7.746404 9.088379 8.163717 48 H 2.675810 8.059885 6.517122 8.175257 6.187990 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979976 4.815645 0.000000 39 H 3.152197 4.691202 2.393735 0.000000 40 H 4.970886 6.179652 6.022946 4.948343 0.000000 41 H 4.520045 6.286693 4.733834 2.493972 4.298048 42 H 6.246016 7.042926 4.522102 5.254213 4.318622 43 H 6.830368 5.623665 6.644709 8.319352 9.355838 44 H 7.183407 8.308056 3.708462 4.557880 6.825084 45 H 7.949726 6.655217 7.500011 9.294447 11.201729 46 H 5.631398 5.100136 4.218981 5.944182 9.440415 47 H 9.706773 8.492948 8.835917 10.724546 13.291402 48 H 7.931989 7.348953 6.309242 8.009170 11.863816 41 42 43 44 45 41 H 0.000000 42 H 6.042070 0.000000 43 H 10.463759 7.606387 0.000000 44 H 5.539904 4.166540 9.360698 0.000000 45 H 11.637186 9.364422 2.295317 10.334844 0.000000 46 H 8.426026 7.827549 4.765941 7.323078 4.294904 47 H 13.175540 11.236734 4.714737 11.497066 2.454856 48 H 10.459987 10.014366 6.315974 8.904337 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833754 0.0627198 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9422300598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9001127737 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.77D-15 for 3188. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1435 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3447 3026. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000539 -0.000003408 -0.000002257 2 9 0.000000367 -0.000002248 -0.000000412 3 9 -0.000000329 0.000002001 0.000000464 4 8 -0.000000256 0.000001533 0.000000528 5 7 0.000000358 -0.000000924 0.000003372 6 7 0.000000096 -0.000000397 -0.000001679 7 7 -0.000000080 0.000000673 0.000004179 8 7 0.000000211 -0.000000669 0.000005580 9 7 -0.000000267 0.000001957 -0.000000606 10 6 0.000000030 0.000000238 0.000000155 11 6 0.000000060 -0.000000512 -0.000001703 12 6 0.000000264 -0.000001289 0.000001582 13 6 -0.000000097 0.000000614 0.000000185 14 6 -0.000000279 0.000001167 -0.000003055 15 6 0.000000089 -0.000001237 -0.000001846 16 6 0.000000022 -0.000000580 -0.000000023 17 6 -0.000000411 0.000002364 0.000000571 18 6 0.000000177 -0.000001526 -0.000001783 19 6 0.000000079 -0.000000162 0.000000074 20 6 -0.000000472 0.000002864 0.000000668 21 6 0.000000315 -0.000001682 0.000004096 22 6 0.000000534 -0.000003228 -0.000002140 23 6 -0.000000287 0.000001567 0.000000368 24 6 0.000000109 -0.000000770 -0.000001514 25 6 -0.000000025 0.000000622 0.000005538 26 6 0.000000281 -0.000001796 -0.000001963 27 6 -0.000000156 0.000000916 -0.000000852 28 6 0.000000237 -0.000001046 -0.000001768 29 6 -0.000000311 0.000001612 -0.000000594 30 6 -0.000000133 0.000000608 -0.000001028 31 6 -0.000000389 0.000001276 -0.000000660 32 1 0.000000226 -0.000001362 -0.000002195 33 1 0.000000309 -0.000001503 0.000001635 34 1 0.000000469 -0.000002532 0.000001052 35 1 -0.000000427 0.000002161 -0.000002726 36 1 -0.000000363 0.000001745 -0.000003035 37 1 -0.000000228 0.000000703 -0.000004410 38 1 -0.000000309 0.000001792 0.000001903 39 1 -0.000000538 0.000003393 0.000000805 40 1 0.000000187 -0.000001167 -0.000000192 41 1 -0.000000717 0.000004204 0.000000925 42 1 0.000000586 -0.000002868 0.000003733 43 1 0.000000720 -0.000004355 -0.000002324 44 1 -0.000000128 0.000001614 0.000006557 45 1 0.000000468 -0.000003083 -0.000002626 46 1 -0.000000279 0.000001649 -0.000000445 47 1 0.000000258 -0.000001838 -0.000002140 48 1 -0.000000508 0.000002907 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006557 RMS 0.000001802 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 0.000000036 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= 9.55D-12 DEPred=-2.12D-11 R=-4.51D-01 Trust test=-4.51D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 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 --- 0.00173 0.00317 0.00360 0.00474 0.00607 Eigenvalues --- 0.00856 0.00940 0.01188 0.01486 0.01498 Eigenvalues --- 0.01725 0.01865 0.01959 0.02100 0.02105 Eigenvalues --- 0.02149 0.02163 0.02180 0.02198 0.02208 Eigenvalues --- 0.02213 0.02218 0.02235 0.02248 0.02255 Eigenvalues --- 0.02269 0.02277 0.02289 0.02321 0.02476 Eigenvalues --- 0.02517 0.02692 0.02906 0.03505 0.03927 Eigenvalues --- 0.04953 0.05204 0.05308 0.05584 0.05612 Eigenvalues --- 0.05693 0.05993 0.06499 0.06560 0.06951 Eigenvalues --- 0.07671 0.08323 0.08512 0.09314 0.12299 Eigenvalues --- 0.14549 0.15357 0.15514 0.15923 0.15975 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16031 0.16096 0.16156 0.16436 0.17127 Eigenvalues --- 0.17545 0.19417 0.20364 0.21983 0.22214 Eigenvalues --- 0.22825 0.23036 0.23313 0.23941 0.24025 Eigenvalues --- 0.24223 0.24786 0.24834 0.25007 0.25193 Eigenvalues --- 0.25377 0.25861 0.26188 0.26614 0.27397 Eigenvalues --- 0.28532 0.29154 0.29726 0.30414 0.31946 Eigenvalues --- 0.32507 0.32688 0.33870 0.34510 0.34522 Eigenvalues --- 0.34591 0.34665 0.34796 0.34907 0.35084 Eigenvalues --- 0.35432 0.35490 0.35552 0.35592 0.35659 Eigenvalues --- 0.35739 0.35805 0.36036 0.36062 0.36227 Eigenvalues --- 0.36521 0.40492 0.41461 0.42101 0.42613 Eigenvalues --- 0.42968 0.43558 0.44263 0.45923 0.46367 Eigenvalues --- 0.46594 0.46826 0.47520 0.47787 0.47938 Eigenvalues --- 0.48032 0.49240 0.50055 0.50158 0.52043 Eigenvalues --- 0.52431 0.53597 0.55138 0.56392 0.61214 Eigenvalues --- 0.64327 0.65624 1.28810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.18651763D-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= 1.72969549D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002370 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.731956D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763101 -1.701529 2.596168 2 9 0 -3.549689 -0.999403 1.766648 3 9 0 -6.991897 -0.956777 -1.398825 4 8 0 -0.814837 0.236341 -1.265766 5 7 0 -2.119008 2.019103 0.700621 6 7 0 1.555723 -1.052757 0.249885 7 7 0 -1.848812 2.725727 -0.421667 8 7 0 -3.658580 3.572139 0.623536 9 7 0 8.632992 0.990630 -1.670374 10 6 0 -1.514116 -0.222426 -0.134667 11 6 0 -0.878744 -1.580944 0.288742 12 6 0 -1.367015 0.817480 1.003905 13 6 0 -2.998757 -0.433020 -0.467685 14 6 0 -0.818936 -2.561902 -0.886672 15 6 0 0.489452 -1.408526 0.897784 16 6 0 -3.943049 -0.805865 0.487418 17 6 0 -3.470915 -0.247681 -1.767037 18 6 0 2.658959 -0.984353 1.074871 19 6 0 -5.286157 -0.988143 0.208291 20 6 0 -4.810087 -0.419961 -2.100243 21 6 0 -3.203579 2.529752 1.300514 22 6 0 2.417506 -1.300531 2.383249 23 6 0 -5.695430 -0.787287 -1.100549 24 6 0 3.953994 -0.573998 0.498486 25 6 0 -2.799140 3.644562 -0.421987 26 6 0 5.152197 -0.726597 1.207359 27 6 0 3.990378 -0.016951 -0.785705 28 6 0 6.357602 -0.323817 0.655602 29 6 0 5.190391 0.387331 -1.349022 30 6 0 6.379624 0.236277 -0.627183 31 6 0 7.625805 0.653184 -1.204240 32 1 0 -1.530277 -1.997726 1.061569 33 1 0 -0.312839 1.081525 1.107273 34 1 0 -1.734951 0.429362 1.952536 35 1 0 -0.160247 -2.178878 -1.666864 36 1 0 -1.815067 -2.714639 -1.308678 37 1 0 -0.436422 -3.527144 -0.546830 38 1 0 -1.012597 1.183173 -1.366210 39 1 0 -2.758082 0.032960 -2.532509 40 1 0 -5.983072 -1.274424 0.985484 41 1 0 -5.164004 -0.273653 -3.113393 42 1 0 -3.612897 2.120631 2.212754 43 1 0 3.102417 -1.307369 3.218114 44 1 0 -2.866804 4.390537 -1.200592 45 1 0 5.152737 -1.174308 2.194871 46 1 0 3.064068 0.097174 -1.335993 47 1 0 7.280633 -0.446757 1.210467 48 1 0 5.210026 0.820297 -2.342680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447611 0.000000 3 F 8.755262 4.676625 0.000000 4 O 4.599974 4.266382 6.292639 0.000000 5 N 5.073732 3.506371 6.083467 2.957326 0.000000 6 N 2.560116 5.326223 8.705703 3.094920 4.810731 7 N 5.960706 4.643092 6.400546 2.824650 1.353460 8 N 7.159198 4.713551 5.975953 4.773247 2.188183 9 N 9.348063 12.813706 15.748120 9.486523 11.058249 10 C 3.851093 2.891755 5.669519 1.406714 2.467398 11 C 2.834503 3.107466 6.372449 2.392301 3.829913 12 C 3.663072 2.940562 6.368704 2.407080 1.449612 13 C 5.014767 2.369928 4.133583 2.419605 2.855137 14 C 3.920874 4.115644 6.398763 2.823808 5.019491 15 C 1.745062 4.151743 7.838946 3.014583 4.311795 16 C 5.234203 1.352264 3.588337 3.734375 3.369425 17 C 6.251250 3.613616 3.610499 2.745962 3.613211 18 C 2.534356 6.247087 9.962879 4.363020 5.655951 19 C 6.542507 2.333222 2.343790 4.864660 4.395082 20 C 7.399940 4.108187 2.353817 4.133897 4.586478 21 C 5.942811 3.576592 5.813232 4.189465 1.340496 22 C 1.715573 6.006521 10.146877 5.111294 5.867808 23 C 7.497611 3.587481 1.341089 4.989520 4.889870 24 C 3.981632 7.621973 11.115702 5.148882 6.606542 25 C 7.097852 5.188435 6.301249 4.033038 2.089245 26 C 4.705682 8.724107 12.422728 6.530627 7.788843 27 C 4.968922 8.020743 11.039454 4.835773 6.609030 28 C 6.079665 9.992260 13.521480 7.446430 8.794556 29 C 6.287190 9.381867 12.256314 6.007702 7.764730 30 C 6.759468 10.288274 13.446798 7.222746 8.784548 31 C 8.190511 11.681134 14.707380 8.451152 10.022754 32 H 2.775303 2.360469 6.080001 3.304452 4.075758 33 H 3.334643 3.904130 7.419232 2.568589 2.075250 34 H 3.345926 2.317153 6.386586 3.352811 2.059629 35 H 4.387924 4.966738 6.945273 2.534295 5.202382 36 H 4.787605 3.925377 5.467885 3.116182 5.151502 37 H 3.827552 4.629696 7.092738 3.850180 5.928581 38 H 5.212969 4.584242 6.350786 0.972465 2.488919 39 H 6.458367 4.491678 4.493329 2.328563 3.847897 40 H 6.948926 2.570449 2.608363 5.836197 5.085220 41 H 8.352753 5.191101 2.597614 4.752796 5.392164 42 H 5.822823 3.152398 5.825081 4.845595 2.128041 43 H 2.452464 6.815578 11.105593 6.150862 6.683298 44 H 8.043933 6.190500 6.756437 4.633806 3.130097 45 H 4.439358 8.714711 12.667047 7.041156 8.081394 46 H 4.898129 7.387195 10.111241 3.882036 5.891170 47 H 6.780328 10.858666 14.518045 8.493232 9.731067 48 H 7.108232 9.845328 12.366720 6.148147 8.025805 6 7 8 9 10 6 N 0.000000 7 N 5.130183 0.000000 8 N 6.979845 2.254800 0.000000 9 N 7.612526 10.697571 12.767496 0.000000 10 C 3.203317 2.980939 4.424062 10.334104 0.000000 11 C 2.491409 4.471368 5.864626 10.046106 1.558378 12 C 3.550877 2.430184 3.603346 10.352869 1.548996 13 C 4.652125 3.361871 4.203264 11.780103 1.536037 14 C 3.034516 5.407023 6.926093 10.127863 2.553808 15 C 1.297412 4.929552 6.487558 8.869533 2.546973 16 C 5.509434 4.205284 4.389348 12.885661 2.574316 17 C 5.475693 3.644503 4.510109 12.167470 2.548398 18 C 1.379280 6.026966 7.802348 6.864838 4.411131 19 C 6.842312 5.099512 4.859795 14.184063 3.864225 20 C 6.815209 4.634881 4.968079 13.523717 3.842647 21 C 6.048896 2.199934 1.323592 12.300385 3.533909 22 C 2.314152 6.502290 7.984881 7.766179 4.791645 23 C 7.380608 5.253440 5.111343 14.449546 4.328439 24 C 2.458194 6.738504 8.669336 5.389345 5.515860 25 C 6.440578 1.321886 1.355359 11.802350 4.085026 26 C 3.736009 7.974107 9.820885 4.831785 6.818720 27 C 2.841282 6.461497 8.565867 4.832362 5.546668 28 C 4.873808 8.820740 10.747251 3.509321 7.911937 29 C 4.223881 7.475189 9.609280 3.509806 6.840824 30 C 5.069603 8.599230 10.651658 2.595181 7.922380 31 C 6.470750 9.730170 11.798237 1.159990 9.243854 32 H 3.327941 4.961095 5.978708 10.940101 2.140778 33 H 2.963410 2.720344 4.198945 9.367576 2.164664 34 H 3.990518 3.305012 3.917096 10.997033 2.197729 35 H 2.808315 5.334503 7.110448 9.347023 2.829893 36 H 4.068562 5.512306 6.830488 11.091518 2.771281 37 H 3.275055 6.411623 7.883646 10.194455 3.500351 38 H 3.769272 1.992709 4.082582 9.652304 1.934924 39 H 5.246848 3.540257 4.826728 11.463724 2.713360 40 H 7.577841 5.922280 5.387341 15.027088 4.725781 41 H 7.554692 5.218445 5.569655 13.929745 4.711382 42 H 6.374784 3.227741 2.152807 12.896409 3.924943 43 H 3.356706 7.350411 8.732269 7.730807 5.807807 44 H 7.161849 2.101101 2.150378 12.001057 4.923961 45 H 4.090996 8.430790 10.131000 5.633760 7.125991 46 H 2.472338 5.646386 7.817233 5.650043 4.743954 47 H 5.836484 9.801800 11.668865 3.492020 8.899849 48 H 4.856300 7.559639 9.747987 3.492521 7.153788 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526730 2.528223 0.000000 14 C 1.532140 3.910869 3.075599 0.000000 15 C 1.507521 2.900489 3.870881 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838212 4.492067 17 C 3.566955 3.638556 1.394847 3.628175 4.912570 18 C 3.672773 4.411361 5.890094 4.293258 2.217667 19 C 4.447829 4.387818 2.448940 4.861248 5.831791 20 C 4.744532 4.798098 2.438510 4.689344 6.168512 21 C 4.829737 2.528403 3.456371 6.032847 5.413936 22 C 3.915463 4.550951 6.181934 4.770534 2.436321 23 C 5.075479 5.073380 2.792502 5.193765 6.529322 24 C 4.940981 5.523115 7.020977 5.352689 3.585935 25 C 5.612394 3.475132 4.082721 6.531258 6.171737 26 C 6.160033 6.702663 8.326464 6.588455 4.722505 27 C 5.225787 5.709697 7.008727 5.442101 4.126390 28 C 7.353887 7.816238 9.424179 7.674004 5.972473 29 C 6.587167 6.980033 8.277190 6.709974 5.511086 30 C 7.538243 7.937800 9.403586 7.727639 6.302779 31 C 8.918950 9.261409 10.705310 9.041641 7.719889 32 H 1.093373 2.820525 2.635025 2.149406 2.110281 33 H 2.842355 1.091646 3.462441 4.184078 2.624483 34 H 2.746385 1.088996 2.863282 4.224671 3.072183 35 H 2.167523 4.191355 3.541636 1.090540 2.755534 36 H 2.171110 4.245546 2.704473 1.092564 3.447494 37 H 2.163683 4.706010 4.018137 1.092475 2.726296 38 H 3.224457 2.424210 2.713717 3.780615 3.754827 39 H 3.754471 3.880305 2.130390 3.633507 4.938752 40 H 5.160773 5.067976 3.424295 5.641886 6.474507 41 H 5.625565 5.706123 3.422494 5.392030 7.024176 42 H 4.987892 2.864176 3.752740 6.272063 5.568964 43 H 4.950324 5.421579 7.181499 5.813788 3.495962 44 H 6.467541 4.458241 4.880704 7.254565 7.021166 45 H 6.338568 6.920461 8.607297 6.861647 4.845979 46 H 4.582751 5.062456 6.147594 4.727610 3.726330 47 H 8.289233 8.742012 10.415481 8.629881 6.866069 48 H 7.054322 7.379506 8.512962 7.064532 6.144271 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630495 6.796653 0.000000 19 C 1.383863 2.783039 7.992237 0.000000 20 C 2.756205 1.390714 8.135511 2.424625 0.000000 21 C 3.512020 4.146743 6.838801 4.231509 4.779836 22 C 6.655488 7.280582 1.367523 8.010896 8.550743 23 C 2.364916 2.384082 8.635225 1.385969 1.384973 24 C 7.900454 7.769708 1.475712 9.253979 9.142551 25 C 4.684213 4.172529 7.311518 5.295702 4.835370 26 C 9.124039 9.134246 2.510025 10.489317 10.501493 27 C 8.073567 7.529086 2.484006 9.380050 8.907222 28 C 10.313295 10.122981 3.780483 11.671270 11.503095 29 C 9.392334 8.694608 3.763632 10.680600 10.061094 30 C 10.434844 9.928072 4.269692 11.759578 11.305317 31 C 11.782568 11.147444 5.704860 13.092286 12.514227 32 H 2.751663 3.850941 4.310081 3.981706 4.821157 33 H 4.138222 4.472347 3.619460 5.461281 5.724321 34 H 2.923705 4.160191 4.698440 4.202711 5.157793 35 H 4.564612 3.834068 4.109979 5.586503 4.990252 36 H 3.376046 3.006295 5.356502 4.162986 3.855161 37 H 4.557571 4.631623 4.321700 5.525999 5.585393 38 H 3.997469 2.872514 4.912980 5.045492 4.186858 39 H 3.350781 1.082977 6.587295 3.865981 2.145394 40 H 2.151584 3.865424 8.647360 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413233 4.633335 7.090267 4.059820 5.146825 43 H 7.572766 8.317654 2.212348 8.917910 9.574974 44 H 5.568687 4.711568 8.037490 6.063697 5.265606 45 H 9.261990 9.535341 2.740330 10.627872 10.875426 46 H 7.296574 6.558257 2.673215 8.560899 7.928040 47 H 11.252679 11.158000 4.654811 12.618307 12.535830 48 H 9.717645 8.765312 4.630805 10.952067 10.099489 21 22 23 24 25 21 C 0.000000 22 C 6.887669 0.000000 23 C 4.793452 8.844207 0.000000 24 C 7.842663 2.537907 9.783343 0.000000 25 C 2.091263 7.716002 5.337624 8.015507 0.000000 26 C 8.968360 3.031609 11.090588 1.400527 9.218761 27 C 7.911448 3.763479 9.721493 1.400276 7.722469 28 C 9.998747 4.411700 12.189113 2.421695 10.037687 29 C 9.059180 4.946475 10.951829 2.422007 8.677647 30 C 10.040609 5.207961 12.127601 2.794165 9.793275 31 C 11.272571 6.619173 13.399292 4.229355 10.873810 32 H 4.832711 4.221126 4.846486 5.693970 5.970458 33 H 3.238994 3.841496 6.110583 4.617060 3.884519 34 H 2.644549 4.518954 5.146549 5.956936 4.136227 35 H 6.343375 4.880545 5.735459 4.918472 6.513519 36 H 6.019924 5.791779 4.337652 6.413288 6.495696 37 H 6.910559 4.657045 5.955719 5.393469 7.551913 38 H 3.704740 5.656221 5.087457 5.588539 3.184609 39 H 4.596141 7.261514 3.369174 7.389675 4.183260 40 H 4.721926 8.516111 2.161383 9.973618 6.026178 41 H 5.584346 9.420554 2.144243 9.811920 5.309299 42 H 1.080325 6.935357 4.875542 8.213257 3.150623 43 H 7.626681 1.079884 9.814451 2.942685 8.520583 44 H 3.135518 8.553134 5.900932 8.605625 1.080409 45 H 9.184114 2.744614 11.344263 2.162192 9.659286 46 H 7.221634 4.025466 8.807186 2.146568 6.913507 47 H 10.898918 5.074874 13.184649 3.404355 11.000256 48 H 9.326513 5.884766 11.093070 3.404981 8.707025 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720293 2.453951 2.454156 1.435191 32 H 6.803857 6.149269 8.073748 7.527737 8.391018 33 H 5.757251 4.827804 6.831821 6.066369 6.965045 34 H 7.023129 6.362118 8.230355 7.672184 8.516957 35 H 6.212273 4.762148 7.163621 5.942708 7.048675 36 H 7.669780 6.422944 8.738819 7.661611 8.736435 37 H 6.492527 5.654650 7.606965 6.901279 7.786416 38 H 6.948033 5.177551 7.789645 6.253856 7.489172 39 H 8.782713 6.971049 9.663697 8.043907 9.336449 40 H 11.150944 10.207255 12.381628 11.535061 12.558629 41 H 11.193661 9.449165 12.122510 10.524419 11.819332 42 H 9.270620 8.448065 10.383203 9.653416 10.557770 43 H 2.929511 4.299328 4.257943 5.300036 5.282920 44 H 9.812628 8.162048 10.524270 8.998115 10.152985 45 H 1.084263 3.402115 2.131757 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797706 0.000000 33 H 8.279410 3.311500 0.000000 34 H 9.881249 2.593544 1.778255 0.000000 35 H 8.298024 3.058455 4.283614 4.731033 0.000000 36 H 10.024131 2.492618 4.743877 4.530638 1.775885 37 H 9.105319 2.474385 4.898077 4.856639 1.774421 38 H 8.656160 4.034876 2.572569 3.479096 3.481419 39 H 10.486853 4.306808 4.508516 4.617312 3.519988 40 H 13.918049 4.511800 6.141406 4.678099 6.462065 41 H 12.964687 5.797130 6.571478 6.157619 5.546162 42 H 11.837975 4.756406 3.632108 2.540627 6.742255 43 H 6.622841 5.156465 4.671878 5.293208 5.938646 44 H 11.138342 6.907502 4.774781 5.187892 7.120398 45 H 4.583639 6.828254 6.012002 7.076067 6.644543 46 H 4.597385 5.589715 4.282756 5.827122 3.960568 47 H 2.675785 8.947614 7.746426 9.088400 8.163699 48 H 2.675810 8.059891 6.517089 8.175232 6.188022 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979976 4.815646 0.000000 39 H 3.152196 4.691201 2.393734 0.000000 40 H 4.970882 6.179649 6.022946 4.948343 0.000000 41 H 4.520043 6.286691 4.733833 2.493972 4.298048 42 H 6.245999 7.042915 4.522098 5.254198 4.318601 43 H 6.830367 5.623663 6.644710 8.319351 9.355845 44 H 7.183409 8.308058 3.708463 4.557883 6.825089 45 H 7.949703 6.655183 7.500023 9.294443 11.201736 46 H 5.631430 5.100185 4.218946 5.944174 9.440407 47 H 9.706758 8.492928 8.835927 10.724542 13.291408 48 H 7.932015 7.348993 6.309216 8.009162 11.863810 41 42 43 44 45 41 H 0.000000 42 H 6.042050 0.000000 43 H 10.463760 7.606403 0.000000 44 H 5.539909 4.166540 9.360700 0.000000 45 H 11.637181 9.364469 2.295331 10.334878 0.000000 46 H 8.426021 7.827505 4.765931 7.323015 4.294904 47 H 13.175535 11.236772 4.714742 11.497091 2.454857 48 H 10.459982 10.014330 6.315965 8.904278 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833754 0.0627198 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9423810840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9002637695 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.33D-15 for 2415. 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 3.55D-15 for 80. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3610 233. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000549 -0.000003492 -0.000002353 2 9 0.000000398 -0.000002270 -0.000000329 3 9 -0.000000388 0.000001994 0.000000430 4 8 -0.000000291 0.000001788 0.000000688 5 7 -0.000000122 -0.000000764 0.000003051 6 7 -0.000000140 -0.000000484 -0.000001584 7 7 0.000000092 0.000000402 0.000004179 8 7 0.000000177 -0.000000831 0.000005826 9 7 -0.000000562 0.000001845 -0.000000454 10 6 -0.000000118 0.000000168 0.000000266 11 6 0.000000040 -0.000000317 -0.000001802 12 6 0.000000258 -0.000001289 0.000001377 13 6 -0.000000154 0.000000687 0.000000261 14 6 -0.000000264 0.000001126 -0.000003101 15 6 0.000000312 -0.000001173 -0.000001853 16 6 0.000000254 -0.000000503 -0.000000130 17 6 -0.000000410 0.000002425 0.000000607 18 6 0.000000263 -0.000001491 -0.000001780 19 6 -0.000000106 -0.000000174 -0.000000064 20 6 -0.000000464 0.000002854 0.000000648 21 6 0.000000630 -0.000001758 0.000004268 22 6 0.000000496 -0.000003251 -0.000002037 23 6 -0.000000182 0.000001567 0.000000470 24 6 0.000000225 -0.000000820 -0.000001496 25 6 0.000000182 0.000000511 0.000005450 26 6 0.000000255 -0.000001742 -0.000002055 27 6 -0.000000213 0.000000904 -0.000000824 28 6 -0.000000009 -0.000001119 -0.000001633 29 6 -0.000000306 0.000001558 -0.000000578 30 6 -0.000000248 0.000000598 -0.000001019 31 6 0.000000200 0.000001494 -0.000000968 32 1 0.000000193 -0.000001421 -0.000002114 33 1 0.000000270 -0.000001460 0.000001607 34 1 0.000000454 -0.000002566 0.000001066 35 1 -0.000000451 0.000002150 -0.000002678 36 1 -0.000000357 0.000001728 -0.000003034 37 1 -0.000000204 0.000000694 -0.000004434 38 1 -0.000000210 0.000001816 0.000001894 39 1 -0.000000609 0.000003352 0.000000789 40 1 0.000000221 -0.000001170 -0.000000180 41 1 -0.000000713 0.000004205 0.000000943 42 1 0.000000529 -0.000002783 0.000003690 43 1 0.000000724 -0.000004332 -0.000002322 44 1 -0.000000180 0.000001678 0.000006503 45 1 0.000000468 -0.000003011 -0.000002573 46 1 -0.000000312 0.000001585 -0.000000492 47 1 0.000000311 -0.000001771 -0.000002095 48 1 -0.000000487 0.000002863 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006503 RMS 0.000001801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000072 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= -3.73D-11 DEPred=-8.73D-12 R= 4.27D+00 Trust test= 4.27D+00 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00193 0.00313 0.00359 0.00525 0.00605 Eigenvalues --- 0.00858 0.00935 0.01194 0.01483 0.01498 Eigenvalues --- 0.01725 0.01861 0.01957 0.02100 0.02104 Eigenvalues --- 0.02149 0.02165 0.02176 0.02198 0.02207 Eigenvalues --- 0.02212 0.02218 0.02233 0.02248 0.02258 Eigenvalues --- 0.02268 0.02278 0.02289 0.02322 0.02473 Eigenvalues --- 0.02514 0.02691 0.02917 0.03431 0.03935 Eigenvalues --- 0.04957 0.05201 0.05276 0.05567 0.05612 Eigenvalues --- 0.05692 0.05973 0.06482 0.06538 0.06919 Eigenvalues --- 0.07693 0.08309 0.08500 0.09309 0.12298 Eigenvalues --- 0.14513 0.15328 0.15563 0.15925 0.15977 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16010 Eigenvalues --- 0.16030 0.16096 0.16153 0.16448 0.17131 Eigenvalues --- 0.17569 0.19434 0.20088 0.21982 0.22155 Eigenvalues --- 0.22825 0.22941 0.23307 0.23905 0.24006 Eigenvalues --- 0.24236 0.24771 0.24849 0.24997 0.25189 Eigenvalues --- 0.25350 0.25856 0.26218 0.26638 0.27387 Eigenvalues --- 0.28539 0.29138 0.29733 0.30645 0.31969 Eigenvalues --- 0.32515 0.32665 0.33781 0.34514 0.34525 Eigenvalues --- 0.34587 0.34670 0.34821 0.34909 0.35069 Eigenvalues --- 0.35414 0.35489 0.35556 0.35590 0.35655 Eigenvalues --- 0.35734 0.35811 0.36031 0.36059 0.36194 Eigenvalues --- 0.36539 0.40603 0.41536 0.42112 0.42606 Eigenvalues --- 0.42965 0.43552 0.44226 0.45907 0.46339 Eigenvalues --- 0.46661 0.46854 0.47516 0.47821 0.47899 Eigenvalues --- 0.48088 0.49191 0.49992 0.50166 0.52025 Eigenvalues --- 0.52441 0.53590 0.55153 0.56385 0.61306 Eigenvalues --- 0.64460 0.65520 1.29016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.08288004D-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: 0.21138 0.78862 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002154 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 3.29769 -0.00000 -0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 -0.00000 0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 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0.00000 0.00000 2.07771 A74 2.09798 0.00000 -0.00000 -0.00000 -0.00000 2.09798 A75 2.08853 0.00000 0.00000 -0.00000 0.00000 2.08853 A76 2.09904 -0.00000 -0.00000 0.00000 -0.00000 2.09904 A77 2.09560 -0.00000 -0.00000 0.00000 0.00000 2.09560 A78 2.08828 -0.00000 0.00000 -0.00000 0.00000 2.08828 A79 2.09988 0.00000 -0.00000 0.00000 -0.00000 2.09988 A80 2.09502 -0.00000 -0.00000 0.00000 -0.00000 2.09502 A81 2.09729 -0.00000 -0.00000 0.00000 -0.00000 2.09729 A82 2.09246 0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09343 0.00000 0.00000 -0.00000 -0.00000 2.09343 A84 3.14154 0.00000 -0.00000 0.00000 0.00000 3.14154 A85 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D1 0.00688 0.00000 0.00000 -0.00000 0.00000 0.00688 D2 3.13897 0.00000 0.00000 -0.00000 0.00000 3.13898 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 -2.84307 0.00000 -0.00000 0.00000 0.00000 -2.84307 D6 -0.75733 -0.00000 -0.00000 0.00000 0.00000 -0.75733 D7 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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 3.13449 D84 -0.00675 -0.00000 -0.00000 0.00000 -0.00000 -0.00675 D85 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00302 D86 -3.12333 0.00000 -0.00000 -0.00000 -0.00000 -3.12333 D87 3.13044 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 -0.00000 -0.00000 0.00409 D89 -2.92630 -0.00000 -0.00003 -0.00000 -0.00003 -2.92633 D90 0.21692 -0.00000 -0.00003 -0.00000 -0.00003 0.21689 D91 0.22997 -0.00000 -0.00003 -0.00000 -0.00003 0.22994 D92 -2.90999 -0.00000 -0.00003 -0.00000 -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 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14072 0.00000 0.00000 -0.00000 0.00000 3.14072 D97 3.13966 0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00228 0.00000 -0.00000 0.00000 0.00000 -0.00228 D99 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 0.00000 -0.00000 0.00000 0.00000 3.13897 D101 -3.13064 0.00000 -0.00000 0.00000 -0.00000 -3.13064 D102 0.02405 -0.00000 -0.00000 0.00000 -0.00000 0.02405 D103 0.00933 0.00000 -0.00000 0.00000 -0.00000 0.00933 D104 -3.11916 -0.00000 -0.00000 0.00000 -0.00000 -3.11917 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00623 -0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 -0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 -0.00000 0.00000 3.13695 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 3.12347 0.00000 0.00000 -0.00000 0.00000 3.12347 D112 -0.01142 0.00000 0.00000 -0.00000 0.00000 -0.01142 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 3.14001 0.00000 -0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 -0.00000 0.00000 -0.00000 -3.13985 D119 3.13379 0.00000 0.00000 -0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 -0.00000 0.00000 -0.00495 D121 0.00321 0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 -0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.047761D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763100 -1.701522 2.596166 2 9 0 -3.549690 -0.999418 1.766642 3 9 0 -6.991895 -0.956775 -1.398834 4 8 0 -0.814837 0.236351 -1.265761 5 7 0 -2.119015 2.019100 0.700631 6 7 0 1.555725 -1.052757 0.249883 7 7 0 -1.848818 2.725730 -0.421653 8 7 0 -3.658587 3.572137 0.623552 9 7 0 8.632997 0.990612 -1.670383 10 6 0 -1.514117 -0.222424 -0.134665 11 6 0 -0.878742 -1.580942 0.288738 12 6 0 -1.367021 0.817477 1.003912 13 6 0 -2.998757 -0.433019 -0.467687 14 6 0 -0.818932 -2.561895 -0.886680 15 6 0 0.489453 -1.408524 0.897781 16 6 0 -3.943049 -0.805872 0.487413 17 6 0 -3.470915 -0.247671 -1.767037 18 6 0 2.658961 -0.984350 1.074870 19 6 0 -5.286157 -0.988150 0.208284 20 6 0 -4.810085 -0.419951 -2.100246 21 6 0 -3.203586 2.529747 1.300527 22 6 0 2.417505 -1.300524 2.383248 23 6 0 -5.695429 -0.787286 -1.100555 24 6 0 3.953996 -0.573999 0.498485 25 6 0 -2.799146 3.644565 -0.421968 26 6 0 5.152194 -0.726563 1.207372 27 6 0 3.990385 -0.016990 -0.785724 28 6 0 6.357600 -0.323787 0.655613 29 6 0 5.190399 0.387288 -1.349042 30 6 0 6.379628 0.236267 -0.627188 31 6 0 7.625810 0.653170 -1.204247 32 1 0 -1.530274 -1.997728 1.061564 33 1 0 -0.312846 1.081524 1.107284 34 1 0 -1.734958 0.429354 1.952541 35 1 0 -0.160245 -2.178867 -1.666871 36 1 0 -1.815064 -2.714633 -1.308686 37 1 0 -0.436416 -3.527137 -0.546842 38 1 0 -1.012596 1.183183 -1.366200 39 1 0 -2.758081 0.032977 -2.532507 40 1 0 -5.983072 -1.274438 0.985474 41 1 0 -5.164002 -0.273636 -3.113395 42 1 0 -3.612905 2.120621 2.212764 43 1 0 3.102415 -1.307362 3.218115 44 1 0 -2.866810 4.390543 -1.200571 45 1 0 5.152731 -1.174242 2.194899 46 1 0 3.064080 0.097109 -1.336023 47 1 0 7.280627 -0.446701 1.210492 48 1 0 5.210039 0.820223 -2.342713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447609 0.000000 3 F 8.755262 4.676626 0.000000 4 O 4.599969 4.266382 6.292639 0.000000 5 N 5.073723 3.506374 6.083465 2.957325 0.000000 6 N 2.560116 5.326225 8.705704 3.094921 4.810737 7 N 5.960696 4.643095 6.400545 2.824649 1.353460 8 N 7.159190 4.713558 5.975954 4.773247 2.188183 9 N 9.348064 12.813713 15.748121 9.486527 11.058267 10 C 3.851089 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107464 6.372450 2.392301 3.829913 12 C 3.663065 2.940563 6.368702 2.407079 1.449611 13 C 5.014765 2.369928 4.133583 2.419605 2.855136 14 C 3.920878 4.115640 6.398764 2.823810 5.019491 15 C 1.745062 4.151743 7.838947 3.014581 4.311796 16 C 5.234202 1.352264 3.588337 3.734375 3.369425 17 C 6.251249 3.613616 3.610499 2.745962 3.613208 18 C 2.534357 6.247089 9.962880 4.363019 5.655955 19 C 6.542507 2.333222 2.343790 4.864660 4.395082 20 C 7.399940 4.108187 2.353817 4.133898 4.586474 21 C 5.942804 3.576598 5.813232 4.189465 1.340496 22 C 1.715573 6.006521 10.146877 5.111290 5.867804 23 C 7.497611 3.587480 1.341089 4.989520 4.889868 24 C 3.981632 7.621976 11.115704 5.148883 6.606550 25 C 7.097843 5.188440 6.301249 4.033037 2.089245 26 C 4.705682 8.724106 12.422730 6.530624 7.788835 27 C 4.968923 8.020753 11.039456 4.835781 6.609061 28 C 6.079665 9.992261 13.521481 7.446428 8.794553 29 C 6.287191 9.381877 12.256316 6.007710 7.764761 30 C 6.759469 10.288280 13.446799 7.222749 8.784562 31 C 8.190512 11.681140 14.707382 8.451156 10.022771 32 H 2.775303 2.360466 6.080004 3.304452 4.075758 33 H 3.334633 3.904131 7.419231 2.568590 2.075250 34 H 3.345920 2.317153 6.386583 3.352811 2.059629 35 H 4.387927 4.966734 6.945271 2.534296 5.202381 36 H 4.787608 3.925371 5.467886 3.116184 5.151502 37 H 3.827559 4.629692 7.092739 3.850181 5.928581 38 H 5.212961 4.584244 6.350787 0.972465 2.488917 39 H 6.458366 4.491678 4.493329 2.328563 3.847892 40 H 6.948925 2.570448 2.608363 5.836197 5.085220 41 H 8.352753 5.191101 2.597613 4.752797 5.392159 42 H 5.822817 3.152407 5.825082 4.845596 2.128041 43 H 2.452463 6.815578 11.105594 6.150858 6.683293 44 H 8.043924 6.190506 6.756438 4.633805 3.130097 45 H 4.439358 8.714706 12.667049 7.041150 8.081371 46 H 4.898131 7.387209 10.111243 3.882051 5.891221 47 H 6.780327 10.858664 14.518046 8.493228 9.731054 48 H 7.108234 9.845342 12.366722 6.148159 8.025851 6 7 8 9 10 6 N 0.000000 7 N 5.130188 0.000000 8 N 6.979851 2.254800 0.000000 9 N 7.612526 10.697588 12.767515 0.000000 10 C 3.203320 2.980939 4.424063 10.334109 0.000000 11 C 2.491409 4.471367 5.864628 10.046105 1.558378 12 C 3.550884 2.430184 3.603346 10.352883 1.548996 13 C 4.652127 3.361870 4.203267 11.780106 1.536037 14 C 3.034513 5.407022 6.926094 10.127856 2.553808 15 C 1.297412 4.929551 6.487559 8.869533 2.546973 16 C 5.509436 4.205284 4.389352 12.885665 2.574316 17 C 5.475695 3.644499 4.510108 12.167472 2.548398 18 C 1.379280 6.026967 7.802350 6.864838 4.411132 19 C 6.842314 5.099512 4.859799 14.184066 3.864225 20 C 6.815210 4.634878 4.968077 13.523717 3.842647 21 C 6.048903 2.199934 1.323592 12.300404 3.533911 22 C 2.314152 6.502284 7.984876 7.766181 4.791643 23 C 7.380609 5.253438 5.111344 14.449547 4.328439 24 C 2.458194 6.738509 8.669343 5.389345 5.515863 25 C 6.440583 1.321886 1.355359 11.802368 4.085027 26 C 3.736011 7.974097 9.820872 4.831785 6.818719 27 C 2.841279 6.461528 8.565901 4.832362 5.546677 28 C 4.873810 8.820734 10.747244 3.509321 7.911937 29 C 4.223878 7.475222 9.609316 3.509806 6.840833 30 C 5.069603 8.599243 10.651673 2.595181 7.922385 31 C 6.470750 9.730186 11.798255 1.159990 9.243859 32 H 3.327941 4.961095 5.978710 10.940100 2.140779 33 H 2.963418 2.720343 4.198944 9.367593 2.164664 34 H 3.990525 3.305011 3.917096 10.997049 2.197729 35 H 2.808313 5.334502 7.110448 9.347016 2.829893 36 H 4.068561 5.512306 6.830490 11.091512 2.771282 37 H 3.275051 6.411622 7.883648 10.194443 3.500352 38 H 3.769274 1.992708 4.082582 9.652310 1.934924 39 H 5.246850 3.540252 4.826725 11.463724 2.713360 40 H 7.577842 5.922281 5.387347 15.027092 4.725781 41 H 7.554694 5.218440 5.569652 13.929745 4.711382 42 H 6.374792 3.227741 2.152807 12.896429 3.924945 43 H 3.356706 7.350404 8.732262 7.730811 5.807804 44 H 7.161853 2.101101 2.150378 12.001075 4.923961 45 H 4.091002 8.430765 10.130970 5.633760 7.125986 46 H 2.472332 5.646439 7.817288 5.650043 4.743970 47 H 5.836487 9.801784 11.668846 3.492021 8.899847 48 H 4.856297 7.559688 9.748040 3.492521 7.153800 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075598 0.000000 15 C 1.507521 2.900490 3.870882 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838209 4.492067 17 C 3.566957 3.638554 1.394847 3.628178 4.912571 18 C 3.672774 4.411365 5.890095 4.293258 2.217667 19 C 4.447829 4.387818 2.448940 4.861246 5.831792 20 C 4.744534 4.798096 2.438510 4.689346 6.168513 21 C 4.829739 2.528403 3.456373 6.032849 5.413938 22 C 3.915463 4.550949 6.181933 4.770536 2.436321 23 C 5.075480 5.073379 2.792502 5.193766 6.529323 24 C 4.940981 5.523123 7.020979 5.352687 3.585935 25 C 5.612395 3.475132 4.082723 6.531259 6.171736 26 C 6.160036 6.702658 8.326464 6.588463 4.722507 27 C 5.225784 5.709722 7.008733 5.442084 4.126388 28 C 7.353889 7.816237 9.424180 7.674009 5.972474 29 C 6.587164 6.980058 8.277196 6.709957 5.511084 30 C 7.538243 7.937812 9.403589 7.727634 6.302779 31 C 8.918950 9.261423 10.705314 9.041635 7.719889 32 H 1.093373 2.820524 2.635027 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184079 2.624484 34 H 2.746385 1.088996 2.863280 4.224671 3.072185 35 H 2.167524 4.191356 3.541635 1.090540 2.755535 36 H 2.171110 4.245545 2.704473 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424209 2.713719 3.780616 3.754825 39 H 3.754474 3.880303 2.130390 3.633512 4.938753 40 H 5.160772 5.067976 3.424295 5.641883 6.474508 41 H 5.625568 5.706121 3.422494 5.392033 7.024177 42 H 4.987895 2.864176 3.752742 6.272065 5.568967 43 H 4.950324 5.421576 7.181498 5.813790 3.495962 44 H 6.467541 4.458241 4.880705 7.254566 7.021165 45 H 6.338574 6.920444 8.607295 6.861666 4.845984 46 H 4.582745 5.062497 6.147604 4.727578 3.726327 47 H 8.289237 8.742004 10.415480 8.629892 6.866071 48 H 7.054317 7.379541 8.512971 7.064506 6.144269 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796654 0.000000 19 C 1.383864 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512024 4.146742 6.838805 4.231512 4.779834 22 C 6.655488 7.280581 1.367523 8.010897 8.550743 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900456 7.769709 1.475712 9.253981 9.142552 25 C 4.684216 4.172527 7.311519 5.295705 4.835368 26 C 9.124039 9.134247 2.510025 10.489318 10.501494 27 C 8.073574 7.529090 2.484007 9.380056 8.907224 28 C 10.313296 10.122981 3.780484 11.671271 11.503096 29 C 9.392341 8.694611 3.763632 10.680605 10.061095 30 C 10.434848 9.928074 4.269693 11.759581 11.305318 31 C 11.782572 11.147445 5.704861 13.092290 12.514227 32 H 2.751664 3.850945 4.310081 3.981707 4.821160 33 H 4.138222 4.472346 3.619464 5.461280 5.724320 34 H 2.923704 4.160188 4.698445 4.202709 5.157791 35 H 4.564609 3.834069 4.109980 5.586500 4.990252 36 H 3.376042 3.006298 5.356502 4.162983 3.855164 37 H 4.557569 4.631626 4.321698 5.525998 5.585396 38 H 3.997471 2.872515 4.912978 5.045494 4.186859 39 H 3.350781 1.082977 6.587296 3.865981 2.145394 40 H 2.151584 3.865424 8.647362 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413238 4.633335 7.090272 4.059824 5.146825 43 H 7.572766 8.317653 2.212348 8.917910 9.574974 44 H 5.568690 4.711566 8.037490 6.063700 5.265604 45 H 9.261987 9.535341 2.740330 10.627871 10.875428 46 H 7.296584 6.558262 2.673216 8.560907 7.928043 47 H 11.252678 11.157999 4.654811 12.618307 12.535830 48 H 9.717655 8.765316 4.630805 10.952074 10.099491 21 22 23 24 25 21 C 0.000000 22 C 6.887665 0.000000 23 C 4.793452 8.844208 0.000000 24 C 7.842671 2.537908 9.783345 0.000000 25 C 2.091263 7.715996 5.337625 8.015513 0.000000 26 C 8.968350 3.031607 11.090589 1.400527 9.218749 27 C 7.911481 3.763482 9.721496 1.400276 7.722502 28 C 9.998743 4.411699 12.189113 2.421695 10.037679 29 C 9.059213 4.946478 10.951832 2.422008 8.677682 30 C 10.040624 5.207962 12.127603 2.794165 9.793289 31 C 11.272588 6.619175 13.399294 4.229356 10.873826 32 H 4.832712 4.221126 4.846488 5.693969 5.970459 33 H 3.238992 3.841491 6.110582 4.617070 3.884518 34 H 2.644549 4.518954 5.146546 5.956946 4.136227 35 H 6.343376 4.880548 5.735458 4.918470 6.513519 36 H 6.019926 5.791781 4.337652 6.413286 6.495697 37 H 6.910560 4.657049 5.955720 5.393464 7.551913 38 H 3.704740 5.656214 5.087459 5.588540 3.184608 39 H 4.596138 7.261513 3.369174 7.389676 4.183255 40 H 4.721930 8.516111 2.161383 9.973620 6.026182 41 H 5.584344 9.420554 2.144243 9.811921 5.309295 42 H 1.080325 6.935356 4.875543 8.213266 3.150623 43 H 7.626676 1.079884 9.814451 2.942686 8.520575 44 H 3.135518 8.553128 5.900932 8.605630 1.080409 45 H 9.184087 2.744609 11.344264 2.162193 9.659256 46 H 7.221686 4.025471 8.807190 2.146568 6.913563 47 H 10.898902 5.074872 13.184649 3.404355 11.000237 48 H 9.326562 5.884770 11.093073 3.404982 8.707078 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803860 6.149267 8.073750 7.527734 8.391017 33 H 5.757244 4.827837 6.831819 6.066400 6.965060 34 H 7.023126 6.362144 8.230355 7.672210 8.516971 35 H 6.212284 4.762128 7.163628 5.942690 7.048670 36 H 7.669788 6.422928 8.738825 7.661596 8.736431 37 H 6.492538 5.654624 7.606971 6.901254 7.786407 38 H 6.948025 5.177567 7.789640 6.253871 7.489177 39 H 8.782713 6.971051 9.663697 8.043909 9.336450 40 H 11.150944 10.207261 12.381629 11.535067 12.558633 41 H 11.193663 9.449166 12.122511 10.524419 11.819333 42 H 9.270612 8.448097 10.383200 9.653449 10.557786 43 H 2.929507 4.299334 4.257942 5.300042 5.282923 44 H 9.812614 8.162081 10.524261 8.998151 10.152999 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279427 3.311498 0.000000 34 H 9.881264 2.593543 1.778255 0.000000 35 H 8.298018 3.058455 4.283616 4.731033 0.000000 36 H 10.024126 2.492618 4.743878 4.530637 1.775885 37 H 9.105308 2.474386 4.898077 4.856639 1.774421 38 H 8.656166 4.034876 2.572568 3.479095 3.481420 39 H 10.486854 4.306811 4.508515 4.617310 3.519990 40 H 13.918053 4.511801 6.141406 4.678097 6.462061 41 H 12.964687 5.797134 6.571477 6.157617 5.546163 42 H 11.837993 4.756408 3.632107 2.540627 6.742257 43 H 6.622844 5.156464 4.671872 5.293207 5.938649 44 H 11.138358 6.907503 4.774781 5.187892 7.120398 45 H 4.583639 6.828260 6.011981 7.076052 6.644565 46 H 4.597385 5.589710 4.282808 5.827161 3.960530 47 H 2.675785 8.947617 7.746416 9.088393 8.163712 48 H 2.675810 8.059887 6.517132 8.175266 6.187993 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979979 4.815647 0.000000 39 H 3.152203 4.691205 2.393734 0.000000 40 H 4.970878 6.179647 6.022948 4.948343 0.000000 41 H 4.520048 6.286695 4.733834 2.493972 4.298048 42 H 6.246001 7.042917 4.522099 5.254197 4.318606 43 H 6.830368 5.623667 6.644703 8.319349 9.355845 44 H 7.183410 8.308059 3.708463 4.557879 6.825093 45 H 7.949721 6.655210 7.500009 9.294444 11.201734 46 H 5.631402 5.100142 4.218976 5.944177 9.440416 47 H 9.706769 8.492943 8.835917 10.724542 13.291407 48 H 7.931991 7.348956 6.309240 8.009164 11.863818 41 42 43 44 45 41 H 0.000000 42 H 6.042048 0.000000 43 H 10.463759 7.606400 0.000000 44 H 5.539905 4.166540 9.360691 0.000000 45 H 11.637184 9.364444 2.295319 10.334848 0.000000 46 H 8.426021 7.827555 4.765939 7.323071 4.294904 47 H 13.175536 11.236759 4.714738 11.497070 2.454856 48 H 10.459981 10.014377 6.315972 8.904334 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833755 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9421140809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8999967807 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 2802. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1994 882. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2802. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1994 882. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000567 -0.000003482 -0.000002283 2 9 0.000000391 -0.000002260 -0.000000388 3 9 -0.000000327 0.000001994 0.000000459 4 8 -0.000000224 0.000001716 0.000000686 5 7 0.000000261 -0.000000981 0.000003173 6 7 0.000000133 -0.000000399 -0.000001616 7 7 0.000000004 0.000000590 0.000004143 8 7 0.000000328 -0.000000724 0.000005599 9 7 -0.000000349 0.000001921 -0.000000547 10 6 -0.000000066 0.000000191 0.000000125 11 6 0.000000022 -0.000000398 -0.000001787 12 6 0.000000255 -0.000001299 0.000001506 13 6 -0.000000142 0.000000685 0.000000270 14 6 -0.000000266 0.000001184 -0.000003041 15 6 0.000000096 -0.000001230 -0.000001819 16 6 0.000000085 -0.000000564 -0.000000050 17 6 -0.000000372 0.000002392 0.000000608 18 6 0.000000272 -0.000001548 -0.000001760 19 6 0.000000073 -0.000000161 0.000000052 20 6 -0.000000498 0.000002858 0.000000656 21 6 0.000000347 -0.000001631 0.000004205 22 6 0.000000513 -0.000003177 -0.000002213 23 6 -0.000000296 0.000001574 0.000000358 24 6 0.000000044 -0.000000794 -0.000001578 25 6 -0.000000056 0.000000588 0.000005533 26 6 0.000000226 -0.000001768 -0.000002037 27 6 -0.000000165 0.000000877 -0.000000739 28 6 0.000000180 -0.000001073 -0.000001770 29 6 -0.000000352 0.000001604 -0.000000563 30 6 -0.000000154 0.000000594 -0.000000983 31 6 -0.000000189 0.000001356 -0.000000796 32 1 0.000000185 -0.000001395 -0.000002154 33 1 0.000000290 -0.000001468 0.000001603 34 1 0.000000463 -0.000002561 0.000001085 35 1 -0.000000428 0.000002162 -0.000002719 36 1 -0.000000363 0.000001733 -0.000003038 37 1 -0.000000205 0.000000693 -0.000004419 38 1 -0.000000267 0.000001759 0.000001907 39 1 -0.000000602 0.000003353 0.000000776 40 1 0.000000191 -0.000001161 -0.000000199 41 1 -0.000000705 0.000004198 0.000000934 42 1 0.000000560 -0.000002863 0.000003751 43 1 0.000000696 -0.000004340 -0.000002312 44 1 -0.000000142 0.000001603 0.000006556 45 1 0.000000483 -0.000003075 -0.000002590 46 1 -0.000000283 0.000001644 -0.000000451 47 1 0.000000274 -0.000001828 -0.000002137 48 1 -0.000000491 0.000002911 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006556 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000025 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= -5.46D-12 DEPred=-3.05D-11 R= 1.79D-01 Trust test= 1.79D-01 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00173 0.00318 0.00361 0.00476 0.00610 Eigenvalues --- 0.00851 0.00941 0.01179 0.01486 0.01502 Eigenvalues --- 0.01726 0.01865 0.01958 0.02100 0.02105 Eigenvalues --- 0.02148 0.02163 0.02179 0.02198 0.02207 Eigenvalues --- 0.02213 0.02219 0.02233 0.02249 0.02256 Eigenvalues --- 0.02268 0.02277 0.02289 0.02321 0.02472 Eigenvalues --- 0.02514 0.02690 0.02901 0.03501 0.03926 Eigenvalues --- 0.04952 0.05189 0.05296 0.05566 0.05612 Eigenvalues --- 0.05694 0.06008 0.06477 0.06553 0.06915 Eigenvalues --- 0.07679 0.08341 0.08490 0.09312 0.12298 Eigenvalues --- 0.14579 0.15260 0.15476 0.15929 0.15979 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16030 0.16099 0.16161 0.16428 0.17137 Eigenvalues --- 0.17538 0.19413 0.20317 0.21978 0.22217 Eigenvalues --- 0.22827 0.23052 0.23314 0.23921 0.24040 Eigenvalues --- 0.24234 0.24795 0.24833 0.25017 0.25208 Eigenvalues --- 0.25367 0.25876 0.26216 0.26612 0.27427 Eigenvalues --- 0.28519 0.29151 0.29742 0.30595 0.31953 Eigenvalues --- 0.32539 0.32704 0.33924 0.34516 0.34523 Eigenvalues --- 0.34592 0.34662 0.34729 0.34896 0.35089 Eigenvalues --- 0.35446 0.35490 0.35555 0.35590 0.35660 Eigenvalues --- 0.35743 0.35798 0.36043 0.36057 0.36231 Eigenvalues --- 0.36453 0.40535 0.41520 0.42093 0.42598 Eigenvalues --- 0.42963 0.43542 0.44259 0.45903 0.46350 Eigenvalues --- 0.46601 0.46832 0.47522 0.47790 0.47984 Eigenvalues --- 0.48010 0.49238 0.50107 0.50268 0.52017 Eigenvalues --- 0.52431 0.53585 0.55170 0.56396 0.61197 Eigenvalues --- 0.64181 0.65483 1.28853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-8.44691502D-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: 0.82060 0.17940 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000420 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 3.29769 -0.00000 -0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 -0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 -0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 -0.00000 0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 -0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 -0.00000 -0.00000 -0.00000 2.94491 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 2.84880 0.00000 -0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 -0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 0.00000 -0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 -0.00000 0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 -0.00000 -0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 -0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 -0.00000 0.00000 0.00000 2.71212 A1 1.56198 -0.00000 -0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 -0.00000 0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 -0.00000 -0.00000 0.00000 0.00000 1.91104 A5 2.26772 0.00000 -0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 -0.00000 0.00000 -0.00000 1.95225 A7 1.79218 0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 0.00000 -0.00000 0.00000 0.00000 1.79123 A9 1.87558 -0.00000 -0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 -0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 -0.00000 -0.00000 -0.00000 1.91077 A14 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 0.00000 0.00000 -0.00000 0.00000 1.96070 A17 1.85604 0.00000 -0.00000 0.00000 0.00000 1.85604 A18 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 0.00000 -0.00000 0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 -0.00000 -0.00000 0.00000 0.00000 1.90709 A27 2.14468 -0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 -0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 -0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 0.00000 -0.00000 0.00000 0.00000 1.91847 A33 1.90018 -0.00000 -0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 -0.00000 0.00000 0.00000 1.89217 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18401 -0.00000 -0.00000 0.00000 -0.00000 2.18401 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06015 0.00000 -0.00000 0.00000 0.00000 2.06015 A44 2.09044 -0.00000 -0.00000 -0.00000 -0.00000 2.09044 A45 2.00376 -0.00000 0.00000 -0.00000 0.00000 2.00376 A46 2.07385 -0.00000 0.00000 -0.00000 0.00000 2.07385 A47 2.20548 0.00000 -0.00000 0.00000 -0.00000 2.20548 A48 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 A49 2.11168 0.00000 0.00000 -0.00000 0.00000 2.11168 A50 2.12498 -0.00000 -0.00000 0.00000 -0.00000 2.12498 A51 2.06630 0.00000 -0.00000 0.00000 0.00000 2.06630 A52 2.12003 -0.00000 -0.00000 -0.00000 -0.00000 2.12003 A53 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A54 1.92756 -0.00000 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3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 -0.00000 -0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 -0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 -0.00000 0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 -0.00000 0.00000 0.00000 -0.00495 D121 0.00321 -0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 -0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 -0.00000 -0.00000 0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.660357D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763099 -1.701523 2.596166 2 9 0 -3.549689 -0.999417 1.766643 3 9 0 -6.991896 -0.956777 -1.398830 4 8 0 -0.814836 0.236350 -1.265762 5 7 0 -2.119014 2.019100 0.700628 6 7 0 1.555725 -1.052757 0.249883 7 7 0 -1.848818 2.725727 -0.421658 8 7 0 -3.658583 3.572139 0.623550 9 7 0 8.632997 0.990615 -1.670380 10 6 0 -1.514117 -0.222424 -0.134666 11 6 0 -0.878743 -1.580942 0.288738 12 6 0 -1.367020 0.817477 1.003910 13 6 0 -2.998757 -0.433019 -0.467687 14 6 0 -0.818933 -2.561896 -0.886680 15 6 0 0.489453 -1.408525 0.897781 16 6 0 -3.943048 -0.805871 0.487414 17 6 0 -3.470916 -0.247673 -1.767037 18 6 0 2.658960 -0.984351 1.074871 19 6 0 -5.286157 -0.988150 0.208286 20 6 0 -4.810087 -0.419953 -2.100245 21 6 0 -3.203582 2.529750 1.300526 22 6 0 2.417505 -1.300525 2.383248 23 6 0 -5.695430 -0.787287 -1.100553 24 6 0 3.953996 -0.573999 0.498485 25 6 0 -2.799145 3.644563 -0.421973 26 6 0 5.152195 -0.726570 1.207370 27 6 0 3.990384 -0.016983 -0.785720 28 6 0 6.357601 -0.323793 0.655612 29 6 0 5.190398 0.387296 -1.349038 30 6 0 6.379627 0.236269 -0.627186 31 6 0 7.625809 0.653172 -1.204244 32 1 0 -1.530275 -1.997729 1.061564 33 1 0 -0.312845 1.081524 1.107281 34 1 0 -1.734957 0.429355 1.952539 35 1 0 -0.160245 -2.178867 -1.666871 36 1 0 -1.815064 -2.714634 -1.308686 37 1 0 -0.436416 -3.527138 -0.546842 38 1 0 -1.012596 1.183182 -1.366201 39 1 0 -2.758083 0.032974 -2.532508 40 1 0 -5.983071 -1.274437 0.985477 41 1 0 -5.164004 -0.273639 -3.113394 42 1 0 -3.612900 2.120627 2.212765 43 1 0 3.102414 -1.307362 3.218115 44 1 0 -2.866810 4.390540 -1.200577 45 1 0 5.152731 -1.174254 2.194894 46 1 0 3.064078 0.097121 -1.336017 47 1 0 7.280628 -0.446711 1.210488 48 1 0 5.210037 0.820236 -2.342706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447607 0.000000 3 F 8.755261 4.676626 0.000000 4 O 4.599970 4.266382 6.292640 0.000000 5 N 5.073724 3.506374 6.083465 2.957324 0.000000 6 N 2.560116 5.326223 8.705704 3.094921 4.810736 7 N 5.960698 4.643094 6.400543 2.824647 1.353460 8 N 7.159190 4.713559 5.975958 4.773247 2.188183 9 N 9.348064 12.813710 15.748122 9.486526 11.058264 10 C 3.851090 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107464 6.372449 2.392301 3.829913 12 C 3.663065 2.940563 6.368703 2.407079 1.449611 13 C 5.014764 2.369928 4.133583 2.419605 2.855135 14 C 3.920877 4.115640 6.398764 2.823809 5.019490 15 C 1.745062 4.151741 7.838946 3.014582 4.311796 16 C 5.234200 1.352264 3.588337 3.734376 3.369425 17 C 6.251249 3.613616 3.610499 2.745963 3.613208 18 C 2.534357 6.247087 9.962880 4.363019 5.655954 19 C 6.542505 2.333222 2.343790 4.864661 4.395082 20 C 7.399939 4.108187 2.353817 4.133899 4.586474 21 C 5.942804 3.576600 5.813236 4.189466 1.340496 22 C 1.715573 6.006519 10.146876 5.111291 5.867804 23 C 7.497610 3.587480 1.341089 4.989521 4.889868 24 C 3.981632 7.621974 11.115704 5.148883 6.606548 25 C 7.097844 5.188440 6.301249 4.033036 2.089245 26 C 4.705682 8.724105 12.422729 6.530625 7.788836 27 C 4.968923 8.020750 11.039456 4.835779 6.609055 28 C 6.079666 9.992259 13.521481 7.446428 8.794554 29 C 6.287191 9.381874 12.256317 6.007709 7.764755 30 C 6.759469 10.288278 13.446800 7.222748 8.784560 31 C 8.190512 11.681138 14.707382 8.451155 10.022768 32 H 2.775303 2.360465 6.080002 3.304452 4.075758 33 H 3.334635 3.904130 7.419231 2.568589 2.075250 34 H 3.345920 2.317153 6.386583 3.352810 2.059629 35 H 4.387927 4.966734 6.945272 2.534296 5.202380 36 H 4.787608 3.925372 5.467886 3.116184 5.151502 37 H 3.827558 4.629692 7.092739 3.850181 5.928581 38 H 5.212962 4.584244 6.350788 0.972465 2.488916 39 H 6.458367 4.491678 4.493329 2.328565 3.847892 40 H 6.948923 2.570448 2.608363 5.836198 5.085220 41 H 8.352753 5.191101 2.597613 4.752798 5.392159 42 H 5.822817 3.152410 5.825087 4.845597 2.128041 43 H 2.452463 6.815576 11.105592 6.150858 6.683293 44 H 8.043925 6.190505 6.756436 4.633804 3.130097 45 H 4.439358 8.714705 12.667049 7.041151 8.081375 46 H 4.898131 7.387205 10.111244 3.882048 5.891211 47 H 6.780327 10.858663 14.518046 8.493229 9.731056 48 H 7.108233 9.845338 12.366723 6.148157 8.025843 6 7 8 9 10 6 N 0.000000 7 N 5.130187 0.000000 8 N 6.979850 2.254800 0.000000 9 N 7.612526 10.697586 12.767510 0.000000 10 C 3.203320 2.980937 4.424063 10.334108 0.000000 11 C 2.491409 4.471366 5.864628 10.046105 1.558378 12 C 3.550883 2.430184 3.603346 10.352880 1.548996 13 C 4.652127 3.361868 4.203268 11.780106 1.536037 14 C 3.034513 5.407020 6.926095 10.127857 2.553808 15 C 1.297412 4.929550 6.487559 8.869533 2.546973 16 C 5.509435 4.205283 4.389354 12.885664 2.574316 17 C 5.475696 3.644496 4.510110 12.167473 2.548399 18 C 1.379280 6.026968 7.802349 6.864838 4.411132 19 C 6.842313 5.099511 4.859802 14.184066 3.864225 20 C 6.815211 4.634876 4.968080 13.523719 3.842647 21 C 6.048901 2.199934 1.323592 12.300399 3.533911 22 C 2.314152 6.502285 7.984875 7.766181 4.791643 23 C 7.380609 5.253436 5.111347 14.449548 4.328439 24 C 2.458194 6.738509 8.669340 5.389345 5.515863 25 C 6.440582 1.321886 1.355359 11.802365 4.085026 26 C 3.736011 7.974099 9.820873 4.831785 6.818719 27 C 2.841279 6.461523 8.565894 4.832362 5.546675 28 C 4.873809 8.820736 10.747244 3.509321 7.911937 29 C 4.223879 7.475216 9.609308 3.509806 6.840832 30 C 5.069603 8.599242 10.651669 2.595181 7.922384 31 C 6.470750 9.730184 11.798250 1.159990 9.243858 32 H 3.327941 4.961094 5.978710 10.940100 2.140779 33 H 2.963417 2.720344 4.198943 9.367590 2.164664 34 H 3.990524 3.305011 3.917096 10.997046 2.197729 35 H 2.808313 5.334499 7.110448 9.347017 2.829892 36 H 4.068561 5.512303 6.830492 11.091513 2.771282 37 H 3.275051 6.411620 7.883648 10.194444 3.500352 38 H 3.769274 1.992705 4.082582 9.652309 1.934924 39 H 5.246851 3.540250 4.826727 11.463727 2.713361 40 H 7.577842 5.922280 5.387350 15.027091 4.725781 41 H 7.554695 5.218438 5.569654 13.929747 4.711382 42 H 6.374790 3.227741 2.152807 12.896423 3.924947 43 H 3.356706 7.350405 8.732261 7.730810 5.807804 44 H 7.161852 2.101101 2.150378 12.001073 4.923960 45 H 4.091001 8.430770 10.130974 5.633760 7.125987 46 H 2.472333 5.646430 7.817278 5.650043 4.743967 47 H 5.836486 9.801788 11.668848 3.492021 8.899847 48 H 4.856297 7.559680 9.748029 3.492521 7.153798 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910868 3.075599 0.000000 15 C 1.507521 2.900489 3.870882 2.495283 0.000000 16 C 3.167045 3.088358 1.393887 3.838210 4.492066 17 C 3.566957 3.638554 1.394847 3.628178 4.912571 18 C 3.672774 4.411364 5.890095 4.293258 2.217667 19 C 4.447828 4.387818 2.448940 4.861247 5.831791 20 C 4.744534 4.798096 2.438510 4.689347 6.168513 21 C 4.829740 2.528403 3.456375 6.032850 5.413937 22 C 3.915463 4.550948 6.181933 4.770536 2.436321 23 C 5.075480 5.073379 2.792502 5.193766 6.529322 24 C 4.940981 5.523121 7.020979 5.352687 3.585935 25 C 5.612394 3.475132 4.082721 6.531258 6.171736 26 C 6.160036 6.702658 8.326464 6.588462 4.722507 27 C 5.225784 5.709718 7.008732 5.442086 4.126389 28 C 7.353889 7.816237 9.424180 7.674008 5.972474 29 C 6.587165 6.980054 8.277195 6.709960 5.511084 30 C 7.538243 7.937810 9.403589 7.727634 6.302779 31 C 8.918950 9.261421 10.705314 9.041635 7.719889 32 H 1.093373 2.820525 2.635026 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184079 2.624484 34 H 2.746386 1.088996 2.863280 4.224671 3.072184 35 H 2.167523 4.191355 3.541635 1.090540 2.755535 36 H 2.171110 4.245546 2.704474 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424208 2.713719 3.780616 3.754825 39 H 3.754474 3.880304 2.130390 3.633511 4.938754 40 H 5.160771 5.067976 3.424295 5.641883 6.474507 41 H 5.625568 5.706121 3.422494 5.392033 7.024177 42 H 4.987896 2.864176 3.752745 6.272067 5.568967 43 H 4.950324 5.421575 7.181497 5.813790 3.495962 44 H 6.467540 4.458241 4.880703 7.254564 7.021165 45 H 6.338573 6.920447 8.607295 6.861663 4.845983 46 H 4.582746 5.062489 6.147603 4.727583 3.726327 47 H 8.289236 8.742005 10.415480 8.629890 6.866071 48 H 7.054317 7.379534 8.512970 7.064510 6.144269 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630496 6.796655 0.000000 19 C 1.383863 2.783039 7.992238 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512026 4.146744 6.838803 4.231515 4.779837 22 C 6.655487 7.280581 1.367523 8.010895 8.550742 23 C 2.364916 2.384082 8.635226 1.385969 1.384973 24 C 7.900455 7.769710 1.475712 9.253981 9.142553 25 C 4.684215 4.172526 7.311518 5.295704 4.835367 26 C 9.124038 9.134247 2.510025 10.489317 10.501494 27 C 8.073572 7.529090 2.484006 9.380055 8.907225 28 C 10.313295 10.122982 3.780483 11.671271 11.503097 29 C 9.392340 8.694612 3.763632 10.680604 10.061096 30 C 10.434847 9.928075 4.269693 11.759581 11.305319 31 C 11.782571 11.147447 5.704861 13.092290 12.514229 32 H 2.751663 3.850944 4.310081 3.981706 4.821159 33 H 4.138221 4.472347 3.619463 5.461280 5.724320 34 H 2.923704 4.160189 4.698444 4.202708 5.157791 35 H 4.564610 3.834069 4.109980 5.586501 4.990253 36 H 3.376043 3.006298 5.356502 4.162985 3.855164 37 H 4.557570 4.631626 4.321698 5.525999 5.585396 38 H 3.997471 2.872516 4.912979 5.045494 4.186860 39 H 3.350781 1.082977 6.587297 3.865981 2.145394 40 H 2.151584 3.865424 8.647361 1.082440 3.409944 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413243 4.633338 7.090269 4.059829 5.146829 43 H 7.572764 8.317653 2.212348 8.917908 9.574973 44 H 5.568689 4.711564 8.037490 6.063698 5.265602 45 H 9.261987 9.535342 2.740330 10.627870 10.875428 46 H 7.296582 6.558262 2.673215 8.560906 7.928044 47 H 11.252677 11.158000 4.654811 12.618306 12.535831 48 H 9.717653 8.765316 4.630805 10.952073 10.099492 21 22 23 24 25 21 C 0.000000 22 C 6.887664 0.000000 23 C 4.793455 8.844207 0.000000 24 C 7.842669 2.537908 9.783345 0.000000 25 C 2.091263 7.715996 5.337624 8.015512 0.000000 26 C 8.968350 3.031607 11.090588 1.400527 9.218751 27 C 7.911474 3.763481 9.721496 1.400276 7.722496 28 C 9.998742 4.411699 12.189113 2.421695 10.037681 29 C 9.059206 4.946477 10.951833 2.422007 8.677675 30 C 10.040619 5.207962 12.127603 2.794165 9.793286 31 C 11.272583 6.619174 13.399294 4.229356 10.873824 32 H 4.832714 4.221126 4.846487 5.693969 5.970458 33 H 3.238991 3.841492 6.110582 4.617068 3.884518 34 H 2.644549 4.518953 5.146546 5.956944 4.136227 35 H 6.343376 4.880548 5.735458 4.918470 6.513517 36 H 6.019928 5.791781 4.337652 6.413286 6.495696 37 H 6.910562 4.657048 5.955720 5.393464 7.551912 38 H 3.704740 5.656215 5.087460 5.588540 3.184607 39 H 4.596140 7.261514 3.369174 7.389678 4.183254 40 H 4.721933 8.516109 2.161383 9.973619 6.026182 41 H 5.584347 9.420555 2.144243 9.811922 5.309295 42 H 1.080325 6.935353 4.875548 8.213262 3.150623 43 H 7.626674 1.079884 9.814450 2.942686 8.520576 44 H 3.135518 8.553128 5.900931 8.605629 1.080409 45 H 9.184091 2.744610 11.344264 2.162193 9.659262 46 H 7.221676 4.025470 8.807190 2.146568 6.913553 47 H 10.898903 5.074873 13.184650 3.404355 11.000240 48 H 9.326552 5.884769 11.093074 3.404982 8.707069 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803859 6.149267 8.073750 7.527734 8.391017 33 H 5.757245 4.827830 6.831820 6.066394 6.965057 34 H 7.023126 6.362139 8.230355 7.672205 8.516968 35 H 6.212282 4.762131 7.163626 5.942692 7.048671 36 H 7.669787 6.422931 8.738823 7.661598 8.736431 37 H 6.492535 5.654628 7.606969 6.901257 7.786407 38 H 6.948026 5.177564 7.789641 6.253869 7.489176 39 H 8.782715 6.971052 9.663699 8.043910 9.336452 40 H 11.150943 10.207259 12.381628 11.535065 12.558632 41 H 11.193664 9.449167 12.122512 10.524421 11.819334 42 H 9.270611 8.448089 10.383198 9.653442 10.557781 43 H 2.929508 4.299333 4.257942 5.300041 5.282922 44 H 9.812617 8.162075 10.524264 8.998145 10.152997 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279424 3.311499 0.000000 34 H 9.881261 2.593543 1.778255 0.000000 35 H 8.298019 3.058455 4.283615 4.731033 0.000000 36 H 10.024126 2.492618 4.743878 4.530637 1.775885 37 H 9.105309 2.474386 4.898077 4.856640 1.774421 38 H 8.656165 4.034876 2.572567 3.479095 3.481420 39 H 10.486856 4.306811 4.508515 4.617310 3.519990 40 H 13.918052 4.511799 6.141405 4.678097 6.462062 41 H 12.964689 5.797133 6.571477 6.157617 5.546163 42 H 11.837988 4.756411 3.632106 2.540627 6.742258 43 H 6.622844 5.156464 4.671872 5.293206 5.938649 44 H 11.138356 6.907502 4.774781 5.187892 7.120396 45 H 4.583639 6.828259 6.011985 7.076055 6.644561 46 H 4.597385 5.589711 4.282798 5.827154 3.960536 47 H 2.675785 8.947617 7.746417 9.088394 8.163710 48 H 2.675810 8.059887 6.517124 8.175259 6.187997 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979979 4.815646 0.000000 39 H 3.152202 4.691205 2.393736 0.000000 40 H 4.970879 6.179647 6.022948 4.948343 0.000000 41 H 4.520047 6.286695 4.733835 2.493972 4.298048 42 H 6.246005 7.042920 4.522099 5.254200 4.318611 43 H 6.830368 5.623667 6.644703 8.319350 9.355843 44 H 7.183408 8.308057 3.708461 4.557877 6.825092 45 H 7.949718 6.655205 7.500012 9.294445 11.201733 46 H 5.631406 5.100148 4.218971 5.944179 9.440414 47 H 9.706767 8.492939 8.835918 10.724544 13.291406 48 H 7.931995 7.348961 6.309236 8.009166 11.863816 41 42 43 44 45 41 H 0.000000 42 H 6.042052 0.000000 43 H 10.463759 7.606397 0.000000 44 H 5.539904 4.166540 9.360692 0.000000 45 H 11.637184 9.364446 2.295321 10.334854 0.000000 46 H 8.426023 7.827545 4.765938 7.323061 4.294904 47 H 13.175537 11.236758 4.714739 11.497075 2.454856 48 H 10.459984 10.014367 6.315970 8.904324 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833755 0.0627198 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9422110008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9000937024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.77D-15 for 2237. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2320 2109. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2237. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 814 242. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 2 cycles NFock= 2 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 -0.000003418 -0.000002253 2 9 0.000000366 -0.000002249 -0.000000388 3 9 -0.000000320 0.000002006 0.000000460 4 8 -0.000000305 0.000001573 0.000000589 5 7 0.000000328 -0.000000932 0.000003300 6 7 0.000000161 -0.000000391 -0.000001617 7 7 -0.000000038 0.000000656 0.000004132 8 7 0.000000279 -0.000000787 0.000005511 9 7 -0.000000372 0.000001907 -0.000000551 10 6 0.000000022 0.000000203 0.000000144 11 6 0.000000032 -0.000000427 -0.000001795 12 6 0.000000265 -0.000001304 0.000001534 13 6 -0.000000091 0.000000650 0.000000200 14 6 -0.000000267 0.000001163 -0.000003064 15 6 0.000000085 -0.000001262 -0.000001815 16 6 0.000000078 -0.000000592 0.000000010 17 6 -0.000000394 0.000002392 0.000000579 18 6 0.000000269 -0.000001484 -0.000001752 19 6 0.000000051 -0.000000162 0.000000036 20 6 -0.000000483 0.000002862 0.000000667 21 6 0.000000261 -0.000001619 0.000004125 22 6 0.000000536 -0.000003238 -0.000002241 23 6 -0.000000289 0.000001560 0.000000360 24 6 0.000000038 -0.000000792 -0.000001561 25 6 -0.000000020 0.000000666 0.000005650 26 6 0.000000194 -0.000001722 -0.000002030 27 6 -0.000000164 0.000000826 -0.000000749 28 6 0.000000158 -0.000001064 -0.000001667 29 6 -0.000000384 0.000001550 -0.000000613 30 6 -0.000000173 0.000000597 -0.000001009 31 6 -0.000000110 0.000001385 -0.000000814 32 1 0.000000198 -0.000001391 -0.000002153 33 1 0.000000309 -0.000001489 0.000001617 34 1 0.000000453 -0.000002549 0.000001089 35 1 -0.000000429 0.000002165 -0.000002711 36 1 -0.000000371 0.000001735 -0.000003037 37 1 -0.000000212 0.000000695 -0.000004417 38 1 -0.000000295 0.000001794 0.000001898 39 1 -0.000000542 0.000003394 0.000000791 40 1 0.000000196 -0.000001167 -0.000000196 41 1 -0.000000707 0.000004206 0.000000940 42 1 0.000000558 -0.000002875 0.000003740 43 1 0.000000699 -0.000004354 -0.000002313 44 1 -0.000000129 0.000001613 0.000006560 45 1 0.000000480 -0.000003023 -0.000002575 46 1 -0.000000266 0.000001606 -0.000000469 47 1 0.000000282 -0.000001783 -0.000002118 48 1 -0.000000479 0.000002868 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006560 RMS 0.000001800 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 0.000000070 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= 2.46D-11 DEPred=-1.66D-12 R=-1.48D+01 Trust test=-1.48D+01 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 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 0.00314 0.00329 0.00586 0.00598 Eigenvalues --- 0.00866 0.00931 0.01214 0.01480 0.01510 Eigenvalues --- 0.01718 0.01857 0.01957 0.02099 0.02104 Eigenvalues --- 0.02149 0.02164 0.02178 0.02198 0.02208 Eigenvalues --- 0.02212 0.02218 0.02232 0.02248 0.02262 Eigenvalues --- 0.02266 0.02278 0.02290 0.02323 0.02474 Eigenvalues --- 0.02514 0.02688 0.02898 0.03430 0.03923 Eigenvalues --- 0.04953 0.05228 0.05267 0.05562 0.05613 Eigenvalues --- 0.05695 0.05977 0.06473 0.06530 0.06952 Eigenvalues --- 0.07674 0.08324 0.08561 0.09302 0.12322 Eigenvalues --- 0.14458 0.15324 0.15583 0.15912 0.15979 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16008 Eigenvalues --- 0.16032 0.16093 0.16158 0.16436 0.17127 Eigenvalues --- 0.17608 0.19468 0.20069 0.21980 0.22169 Eigenvalues --- 0.22813 0.22921 0.23299 0.23906 0.24043 Eigenvalues --- 0.24256 0.24753 0.24843 0.25006 0.25219 Eigenvalues --- 0.25429 0.25860 0.26261 0.26641 0.27377 Eigenvalues --- 0.28551 0.29106 0.29748 0.30589 0.31963 Eigenvalues --- 0.32481 0.32727 0.33896 0.34513 0.34523 Eigenvalues --- 0.34591 0.34664 0.34807 0.34893 0.35082 Eigenvalues --- 0.35469 0.35490 0.35563 0.35588 0.35655 Eigenvalues --- 0.35735 0.35801 0.36050 0.36067 0.36215 Eigenvalues --- 0.36510 0.40605 0.41458 0.42110 0.42594 Eigenvalues --- 0.42979 0.43548 0.44171 0.45887 0.46339 Eigenvalues --- 0.46595 0.46836 0.47533 0.47796 0.47973 Eigenvalues --- 0.48131 0.49200 0.50011 0.50147 0.52101 Eigenvalues --- 0.52426 0.53589 0.55202 0.56400 0.61270 Eigenvalues --- 0.64317 0.65540 1.29032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.33309163D-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: 0.17123 0.82877 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000497 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 3.29769 0.00000 -0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 -0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 -0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 -0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50123 0.00000 -0.00000 0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.84880 -0.00000 -0.00000 0.00000 -0.00000 2.84880 R21 2.06618 0.00000 -0.00000 0.00000 -0.00000 2.06618 R22 2.06291 0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05791 0.00000 -0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 -0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 R30 2.62807 -0.00000 -0.00000 0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.762463D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763100 -1.701519 2.596167 2 9 0 -3.549691 -0.999421 1.766641 3 9 0 -6.991894 -0.956777 -1.398836 4 8 0 -0.814836 0.236353 -1.265758 5 7 0 -2.119017 2.019100 0.700632 6 7 0 1.555725 -1.052756 0.249884 7 7 0 -1.848817 2.725731 -0.421651 8 7 0 -3.658590 3.572136 0.623550 9 7 0 8.632997 0.990608 -1.670386 10 6 0 -1.514117 -0.222423 -0.134664 11 6 0 -0.878742 -1.580941 0.288739 12 6 0 -1.367022 0.817477 1.003914 13 6 0 -2.998757 -0.433018 -0.467686 14 6 0 -0.818932 -2.561894 -0.886679 15 6 0 0.489454 -1.408523 0.897782 16 6 0 -3.943049 -0.805874 0.487412 17 6 0 -3.470914 -0.247670 -1.767037 18 6 0 2.658961 -0.984349 1.074871 19 6 0 -5.286157 -0.988152 0.208283 20 6 0 -4.810085 -0.419950 -2.100247 21 6 0 -3.203589 2.529746 1.300526 22 6 0 2.417506 -1.300521 2.383249 23 6 0 -5.695428 -0.787287 -1.100557 24 6 0 3.953997 -0.573999 0.498484 25 6 0 -2.799146 3.644564 -0.421969 26 6 0 5.152195 -0.726565 1.207371 27 6 0 3.990385 -0.016989 -0.785723 28 6 0 6.357601 -0.323790 0.655612 29 6 0 5.190399 0.387287 -1.349043 30 6 0 6.379628 0.236265 -0.627190 31 6 0 7.625810 0.653167 -1.204249 32 1 0 -1.530274 -1.997728 1.061565 33 1 0 -0.312847 1.081525 1.107287 34 1 0 -1.734961 0.429354 1.952542 35 1 0 -0.160245 -2.178865 -1.666870 36 1 0 -1.815063 -2.714632 -1.308685 37 1 0 -0.436415 -3.527136 -0.546841 38 1 0 -1.012595 1.183186 -1.366196 39 1 0 -2.758080 0.032979 -2.532507 40 1 0 -5.983072 -1.274442 0.985472 41 1 0 -5.164001 -0.273634 -3.113396 42 1 0 -3.612911 2.120620 2.212762 43 1 0 3.102415 -1.307358 3.218116 44 1 0 -2.866809 4.390543 -1.200571 45 1 0 5.152732 -1.174244 2.194897 46 1 0 3.064080 0.097111 -1.336022 47 1 0 7.280628 -0.446704 1.210489 48 1 0 5.210039 0.820223 -2.342713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447609 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599968 4.266382 6.292640 0.000000 5 N 5.073722 3.506376 6.083464 2.957324 0.000000 6 N 2.560116 5.326225 8.705704 3.094921 4.810739 7 N 5.960694 4.643097 6.400546 2.824648 1.353460 8 N 7.159189 4.713559 5.975953 4.773245 2.188183 9 N 9.348064 12.813714 15.748120 9.486526 11.058270 10 C 3.851089 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107463 6.372450 2.392301 3.829913 12 C 3.663063 2.940563 6.368702 2.407079 1.449611 13 C 5.014765 2.369928 4.133583 2.419605 2.855135 14 C 3.920879 4.115638 6.398763 2.823810 5.019490 15 C 1.745062 4.151743 7.838947 3.014580 4.311796 16 C 5.234202 1.352264 3.588337 3.734376 3.369426 17 C 6.251249 3.613616 3.610499 2.745963 3.613207 18 C 2.534357 6.247090 9.962880 4.363018 5.655956 19 C 6.542507 2.333222 2.343790 4.864661 4.395082 20 C 7.399940 4.108187 2.353817 4.133899 4.586473 21 C 5.942804 3.576600 5.813230 4.189464 1.340496 22 C 1.715573 6.006521 10.146878 5.111288 5.867804 23 C 7.497612 3.587480 1.341089 4.989521 4.889868 24 C 3.981632 7.621977 11.115703 5.148882 6.606551 25 C 7.097841 5.188442 6.301249 4.033035 2.089245 26 C 4.705682 8.724107 12.422730 6.530623 7.788837 27 C 4.968923 8.020753 11.039455 4.835780 6.609063 28 C 6.079666 9.992262 13.521481 7.446427 8.794556 29 C 6.287191 9.381877 12.256315 6.007709 7.764763 30 C 6.759469 10.288281 13.446799 7.222748 8.784565 31 C 8.190512 11.681141 14.707381 8.451155 10.022774 32 H 2.775303 2.360465 6.080004 3.304452 4.075757 33 H 3.334631 3.904131 7.419231 2.568589 2.075250 34 H 3.345920 2.317153 6.386582 3.352810 2.059629 35 H 4.387928 4.966732 6.945270 2.534296 5.202381 36 H 4.787609 3.925368 5.467885 3.116186 5.151501 37 H 3.827560 4.629690 7.092739 3.850181 5.928581 38 H 5.212959 4.584244 6.350789 0.972465 2.488916 39 H 6.458366 4.491678 4.493329 2.328564 3.847891 40 H 6.948926 2.570448 2.608363 5.836198 5.085221 41 H 8.352754 5.191101 2.597613 4.752798 5.392158 42 H 5.822818 3.152407 5.825078 4.845594 2.128041 43 H 2.452463 6.815579 11.105594 6.150855 6.683292 44 H 8.043922 6.190508 6.756439 4.633803 3.130097 45 H 4.439358 8.714707 12.667049 7.041149 8.081374 46 H 4.898131 7.387209 10.111243 3.882049 5.891221 47 H 6.780327 10.858665 14.518045 8.493227 9.731057 48 H 7.108234 9.845342 12.366721 6.148158 8.025853 6 7 8 9 10 6 N 0.000000 7 N 5.130188 0.000000 8 N 6.979852 2.254800 0.000000 9 N 7.612526 10.697589 12.767519 0.000000 10 C 3.203321 2.980938 4.424062 10.334109 0.000000 11 C 2.491409 4.471367 5.864627 10.046105 1.558378 12 C 3.550886 2.430184 3.603346 10.352886 1.548996 13 C 4.652128 3.361871 4.203265 11.780106 1.536037 14 C 3.034513 5.407022 6.926093 10.127854 2.553808 15 C 1.297412 4.929550 6.487559 8.869533 2.546973 16 C 5.509436 4.205286 4.389352 12.885666 2.574316 17 C 5.475695 3.644499 4.510105 12.167471 2.548399 18 C 1.379280 6.026967 7.802351 6.864838 4.411132 19 C 6.842314 5.099514 4.859799 14.184066 3.864225 20 C 6.815210 4.634878 4.968074 13.523717 3.842647 21 C 6.048905 2.199934 1.323592 12.300408 3.533910 22 C 2.314152 6.502282 7.984877 7.766181 4.791642 23 C 7.380609 5.253439 5.111342 14.449547 4.328439 24 C 2.458194 6.738509 8.669345 5.389345 5.515863 25 C 6.440584 1.321886 1.355359 11.802370 4.085026 26 C 3.736011 7.974097 9.820876 4.831785 6.818719 27 C 2.841279 6.461528 8.565903 4.832362 5.546677 28 C 4.873809 8.820735 10.747248 3.509321 7.911938 29 C 4.223878 7.475222 9.609318 3.509806 6.840834 30 C 5.069603 8.599244 10.651676 2.595181 7.922386 31 C 6.470750 9.730187 11.798258 1.159990 9.243859 32 H 3.327941 4.961094 5.978709 10.940100 2.140779 33 H 2.963421 2.720343 4.198944 9.367597 2.164664 34 H 3.990528 3.305011 3.917096 10.997053 2.197729 35 H 2.808312 5.334501 7.110446 9.347014 2.829892 36 H 4.068560 5.512306 6.830489 11.091510 2.771282 37 H 3.275049 6.411622 7.883646 10.194440 3.500352 38 H 3.769273 1.992706 4.082580 9.652309 1.934924 39 H 5.246850 3.540252 4.826721 11.463724 2.713361 40 H 7.577842 5.922283 5.387348 15.027093 4.725781 41 H 7.554694 5.218441 5.569648 13.929743 4.711382 42 H 6.374794 3.227741 2.152807 12.896435 3.924944 43 H 3.356706 7.350401 8.732262 7.730811 5.807803 44 H 7.161853 2.101101 2.150378 12.001076 4.923960 45 H 4.091001 8.430766 10.130974 5.633760 7.125987 46 H 2.472332 5.646438 7.817288 5.650043 4.743970 47 H 5.836487 9.801785 11.668850 3.492021 8.899847 48 H 4.856297 7.559688 9.748041 3.492521 7.153801 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075598 0.000000 15 C 1.507521 2.900490 3.870882 2.495283 0.000000 16 C 3.167045 3.088358 1.393887 3.838208 4.492067 17 C 3.566958 3.638554 1.394847 3.628178 4.912571 18 C 3.672774 4.411366 5.890095 4.293258 2.217667 19 C 4.447828 4.387818 2.448940 4.861245 5.831792 20 C 4.744535 4.798096 2.438510 4.689346 6.168513 21 C 4.829738 2.528403 3.456371 6.032847 5.413938 22 C 3.915463 4.550948 6.181933 4.770536 2.436321 23 C 5.075480 5.073378 2.792502 5.193765 6.529323 24 C 4.940980 5.523125 7.020979 5.352686 3.585935 25 C 5.612394 3.475132 4.082722 6.531258 6.171736 26 C 6.160036 6.702660 8.326464 6.588462 4.722507 27 C 5.225784 5.709724 7.008733 5.442083 4.126388 28 C 7.353889 7.816240 9.424180 7.674008 5.972474 29 C 6.587164 6.980061 8.277196 6.709956 5.511084 30 C 7.538243 7.937815 9.403589 7.727632 6.302779 31 C 8.918949 9.261426 10.705314 9.041633 7.719889 32 H 1.093373 2.820524 2.635027 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184079 2.624484 34 H 2.746386 1.088997 2.863280 4.224671 3.072186 35 H 2.167524 4.191356 3.541634 1.090540 2.755535 36 H 2.171110 4.245545 2.704473 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424208 2.713720 3.780616 3.754824 39 H 3.754475 3.880303 2.130390 3.633512 4.938753 40 H 5.160771 5.067976 3.424295 5.641881 6.474508 41 H 5.625568 5.706121 3.422494 5.392034 7.024177 42 H 4.987894 2.864176 3.752740 6.272063 5.568968 43 H 4.950324 5.421575 7.181497 5.813790 3.495962 44 H 6.467540 4.458241 4.880704 7.254564 7.021164 45 H 6.338573 6.920447 8.607295 6.861665 4.845983 46 H 4.582745 5.062499 6.147604 4.727578 3.726327 47 H 8.289236 8.742007 10.415480 8.629891 6.866071 48 H 7.054317 7.379543 8.512970 7.064505 6.144269 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796654 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512024 4.146739 6.838807 4.231511 4.779831 22 C 6.655488 7.280581 1.367523 8.010897 8.550743 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900457 7.769709 1.475712 9.253982 9.142552 25 C 4.684217 4.172525 7.311519 5.295706 4.835366 26 C 9.124039 9.134246 2.510025 10.489318 10.501493 27 C 8.073574 7.529089 2.484006 9.380055 8.907223 28 C 10.313296 10.122980 3.780484 11.671272 11.503095 29 C 9.392341 8.694610 3.763632 10.680605 10.061094 30 C 10.434848 9.928073 4.269693 11.759581 11.305317 31 C 11.782572 11.147445 5.704861 13.092290 12.514227 32 H 2.751663 3.850945 4.310081 3.981707 4.821161 33 H 4.138222 4.472346 3.619466 5.461280 5.724320 34 H 2.923704 4.160188 4.698448 4.202708 5.157790 35 H 4.564608 3.834068 4.109979 5.586499 4.990251 36 H 3.376040 3.006299 5.356502 4.162982 3.855164 37 H 4.557568 4.631626 4.321697 5.525997 5.585397 38 H 3.997472 2.872517 4.912977 5.045495 4.186860 39 H 3.350781 1.082977 6.587296 3.865981 2.145394 40 H 2.151584 3.865424 8.647362 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413237 4.633331 7.090275 4.059821 5.146820 43 H 7.572766 8.317652 2.212348 8.917910 9.574974 44 H 5.568691 4.711565 8.037489 6.063701 5.265603 45 H 9.261988 9.535341 2.740330 10.627872 10.875428 46 H 7.296584 6.558261 2.673215 8.560906 7.928042 47 H 11.252678 11.157999 4.654811 12.618307 12.535830 48 H 9.717655 8.765315 4.630805 10.952074 10.099490 21 22 23 24 25 21 C 0.000000 22 C 6.887666 0.000000 23 C 4.793450 8.844208 0.000000 24 C 7.842674 2.537908 9.783344 0.000000 25 C 2.091263 7.715995 5.337625 8.015513 0.000000 26 C 8.968354 3.031607 11.090589 1.400527 9.218750 27 C 7.911483 3.763481 9.721495 1.400276 7.722502 28 C 9.998747 4.411699 12.189113 2.421695 10.037681 29 C 9.059216 4.946478 10.951832 2.422007 8.677682 30 C 10.040628 5.207962 12.127602 2.794165 9.793290 31 C 11.272592 6.619175 13.399293 4.229356 10.873828 32 H 4.832712 4.221126 4.846489 5.693969 5.970458 33 H 3.238993 3.841491 6.110582 4.617072 3.884518 34 H 2.644549 4.518955 5.146545 5.956949 4.136227 35 H 6.343374 4.880548 5.735456 4.918469 6.513517 36 H 6.019924 5.791781 4.337651 6.413285 6.495696 37 H 6.910560 4.657049 5.955720 5.393463 7.551912 38 H 3.704738 5.656212 5.087460 5.588539 3.184606 39 H 4.596135 7.261513 3.369174 7.389676 4.183253 40 H 4.721930 8.516112 2.161383 9.973620 6.026184 41 H 5.584340 9.420554 2.144243 9.811920 5.309293 42 H 1.080325 6.935358 4.875539 8.213270 3.150623 43 H 7.626677 1.079884 9.814451 2.942686 8.520573 44 H 3.135518 8.553125 5.900933 8.605629 1.080409 45 H 9.184092 2.744610 11.344264 2.162193 9.659258 46 H 7.221687 4.025470 8.807189 2.146568 6.913562 47 H 10.898907 5.074873 13.184649 3.404355 11.000239 48 H 9.326564 5.884770 11.093072 3.404982 8.707078 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803860 6.149267 8.073750 7.527734 8.391017 33 H 5.757247 4.827840 6.831823 6.066403 6.965063 34 H 7.023129 6.362147 8.230359 7.672213 8.516975 35 H 6.212282 4.762127 7.163626 5.942688 7.048669 36 H 7.669787 6.422928 8.738823 7.661595 8.736429 37 H 6.492536 5.654623 7.606969 6.901252 7.786404 38 H 6.948024 5.177565 7.789639 6.253870 7.489176 39 H 8.782713 6.971050 9.663696 8.043908 9.336449 40 H 11.150945 10.207261 12.381630 11.535067 12.558633 41 H 11.193662 9.449165 12.122510 10.524417 11.819331 42 H 9.270617 8.448100 10.383206 9.653453 10.557791 43 H 2.929508 4.299334 4.257942 5.300041 5.282923 44 H 9.812614 8.162080 10.524262 8.998150 10.152999 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279431 3.311497 0.000000 34 H 9.881268 2.593542 1.778255 0.000000 35 H 8.298016 3.058455 4.283617 4.731033 0.000000 36 H 10.024124 2.492618 4.743878 4.530636 1.775885 37 H 9.105306 2.474386 4.898078 4.856640 1.774421 38 H 8.656165 4.034876 2.572567 3.479095 3.481420 39 H 10.486853 4.306812 4.508515 4.617309 3.519990 40 H 13.918054 4.511800 6.141405 4.678097 6.462059 41 H 12.964685 5.797135 6.571477 6.157616 5.546162 42 H 11.837999 4.756408 3.632108 2.540628 6.742255 43 H 6.622844 5.156465 4.671871 5.293208 5.938649 44 H 11.138359 6.907502 4.774780 5.187892 7.120396 45 H 4.583639 6.828259 6.011983 7.076056 6.644563 46 H 4.597385 5.589710 4.282810 5.827163 3.960529 47 H 2.675785 8.947617 7.746419 9.088398 8.163710 48 H 2.675810 8.059887 6.517135 8.175269 6.187991 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979981 4.815647 0.000000 39 H 3.152204 4.691206 2.393736 0.000000 40 H 4.970875 6.179645 6.022949 4.948343 0.000000 41 H 4.520048 6.286696 4.733835 2.493972 4.298048 42 H 6.245999 7.042917 4.522097 5.254193 4.318605 43 H 6.830369 5.623667 6.644699 8.319349 9.355846 44 H 7.183409 8.308057 3.708461 4.557876 6.825096 45 H 7.949720 6.655208 7.500008 9.294443 11.201735 46 H 5.631401 5.100141 4.218974 5.944176 9.440415 47 H 9.706768 8.492940 8.835916 10.724541 13.291408 48 H 7.931990 7.348954 6.309239 8.009163 11.863817 41 42 43 44 45 41 H 0.000000 42 H 6.042043 0.000000 43 H 10.463759 7.606403 0.000000 44 H 5.539904 4.166540 9.360689 0.000000 45 H 11.637183 9.364450 2.295320 10.334848 0.000000 46 H 8.426020 7.827557 4.765939 7.323069 4.294904 47 H 13.175535 11.236765 4.714738 11.497072 2.454856 48 H 10.459979 10.014380 6.315971 8.904333 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833755 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9421712471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9000539431 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2630 199. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2292 1676. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003484 -0.000002256 2 9 0.000000391 -0.000002222 -0.000000372 3 9 -0.000000317 0.000002009 0.000000483 4 8 -0.000000291 0.000001598 0.000000623 5 7 0.000000276 -0.000000959 0.000003272 6 7 0.000000180 -0.000000346 -0.000001610 7 7 -0.000000150 0.000000465 0.000003911 8 7 0.000000465 -0.000000718 0.000005640 9 7 -0.000000500 0.000001906 -0.000000454 10 6 0.000000018 0.000000205 0.000000137 11 6 0.000000008 -0.000000400 -0.000001827 12 6 0.000000285 -0.000001350 0.000001520 13 6 -0.000000087 0.000000671 0.000000222 14 6 -0.000000266 0.000001159 -0.000003068 15 6 0.000000099 -0.000001253 -0.000001801 16 6 0.000000068 -0.000000584 0.000000011 17 6 -0.000000402 0.000002367 0.000000555 18 6 0.000000279 -0.000001502 -0.000001768 19 6 0.000000020 -0.000000125 0.000000017 20 6 -0.000000483 0.000002837 0.000000668 21 6 0.000000316 -0.000001446 0.000004230 22 6 0.000000537 -0.000003230 -0.000002247 23 6 -0.000000289 0.000001566 0.000000365 24 6 0.000000078 -0.000000811 -0.000001556 25 6 -0.000000132 0.000000606 0.000005643 26 6 0.000000110 -0.000001828 -0.000002099 27 6 -0.000000200 0.000000875 -0.000000645 28 6 0.000000139 -0.000001221 -0.000001533 29 6 -0.000000554 0.000001673 -0.000000655 30 6 -0.000000303 0.000000572 -0.000000945 31 6 0.000000304 0.000001500 -0.000001034 32 1 0.000000190 -0.000001397 -0.000002140 33 1 0.000000316 -0.000001477 0.000001608 34 1 0.000000455 -0.000002543 0.000001093 35 1 -0.000000430 0.000002163 -0.000002706 36 1 -0.000000367 0.000001735 -0.000003036 37 1 -0.000000210 0.000000694 -0.000004416 38 1 -0.000000296 0.000001791 0.000001894 39 1 -0.000000556 0.000003360 0.000000781 40 1 0.000000199 -0.000001148 -0.000000192 41 1 -0.000000704 0.000004188 0.000000938 42 1 0.000000603 -0.000002836 0.000003765 43 1 0.000000688 -0.000004353 -0.000002318 44 1 -0.000000145 0.000001593 0.000006532 45 1 0.000000502 -0.000003086 -0.000002625 46 1 -0.000000265 0.000001668 -0.000000452 47 1 0.000000332 -0.000001838 -0.000002143 48 1 -0.000000464 0.000002957 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006532 RMS 0.000001805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000456 RMS 0.000000110 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= -2.23D-11 DEPred=-8.76D-12 R= 2.54D+00 Trust test= 2.54D+00 RLast= 1.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00120 0.00300 0.00356 0.00483 0.00699 Eigenvalues --- 0.00858 0.00948 0.01170 0.01495 0.01514 Eigenvalues --- 0.01743 0.01885 0.01973 0.02101 0.02105 Eigenvalues --- 0.02149 0.02164 0.02178 0.02198 0.02207 Eigenvalues --- 0.02213 0.02220 0.02237 0.02249 0.02261 Eigenvalues --- 0.02274 0.02285 0.02289 0.02322 0.02469 Eigenvalues --- 0.02514 0.02701 0.02930 0.03584 0.03965 Eigenvalues --- 0.04968 0.05170 0.05303 0.05553 0.05612 Eigenvalues --- 0.05695 0.06048 0.06468 0.06565 0.06955 Eigenvalues --- 0.07674 0.08368 0.08493 0.09311 0.12279 Eigenvalues --- 0.14671 0.15209 0.15446 0.15922 0.15981 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16009 Eigenvalues --- 0.16031 0.16104 0.16164 0.16427 0.17149 Eigenvalues --- 0.17584 0.19417 0.20505 0.21982 0.22245 Eigenvalues --- 0.22812 0.23114 0.23412 0.23953 0.24059 Eigenvalues --- 0.24294 0.24827 0.24880 0.25034 0.25226 Eigenvalues --- 0.25554 0.25886 0.26185 0.26654 0.27449 Eigenvalues --- 0.28529 0.29138 0.29774 0.30531 0.32009 Eigenvalues --- 0.32549 0.32706 0.33784 0.34515 0.34524 Eigenvalues --- 0.34588 0.34612 0.34683 0.34895 0.35116 Eigenvalues --- 0.35433 0.35490 0.35555 0.35590 0.35665 Eigenvalues --- 0.35751 0.35789 0.36044 0.36053 0.36232 Eigenvalues --- 0.36385 0.40784 0.41476 0.42162 0.42653 Eigenvalues --- 0.43053 0.43535 0.44372 0.45957 0.46321 Eigenvalues --- 0.46599 0.46839 0.47532 0.47799 0.47948 Eigenvalues --- 0.48090 0.49298 0.50164 0.50392 0.52061 Eigenvalues --- 0.52429 0.53583 0.55178 0.56411 0.61145 Eigenvalues --- 0.63902 0.65377 1.28956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.83755677D-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: 0.43371 0.56629 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001311 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 3.29769 0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 -0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 -0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 -0.00000 0.00000 0.00000 2.94491 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 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 0.00000 2.06618 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 -0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 -0.00000 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0.00000 1.92756 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21416 0.00000 -0.00000 0.00000 0.00000 2.21416 A57 1.92096 0.00000 -0.00000 0.00000 0.00000 1.92096 A58 2.11087 -0.00000 0.00000 -0.00000 -0.00000 2.11087 A59 2.25126 -0.00000 -0.00000 0.00000 0.00000 2.25126 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08399 0.00000 0.00000 0.00000 0.00000 2.08399 A62 2.13095 0.00000 -0.00000 -0.00000 -0.00000 2.13095 A63 2.12093 -0.00000 -0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 0.00000 -0.00000 0.00000 0.00000 2.08475 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00264 0.00000 -0.00000 0.00000 0.00000 2.00264 A67 2.12366 -0.00000 0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 0.00000 -0.00000 0.00000 0.00000 2.15687 A69 2.10724 0.00000 -0.00000 0.00000 0.00000 2.10724 A70 2.10180 -0.00000 -0.00000 0.00000 0.00000 2.10180 A71 2.07407 -0.00000 0.00000 -0.00000 -0.00000 2.07407 A72 2.10749 0.00000 -0.00000 0.00000 0.00000 2.10749 A73 2.07771 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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 3.13449 D84 -0.00675 -0.00000 -0.00000 0.00000 0.00000 -0.00675 D85 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D86 -3.12333 0.00000 0.00000 -0.00000 -0.00000 -3.12333 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 -2.92634 D90 0.21689 0.00000 0.00000 -0.00001 -0.00001 0.21689 D91 0.22994 0.00000 0.00000 -0.00001 -0.00001 0.22994 D92 -2.91002 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 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14072 -0.00000 0.00000 -0.00000 0.00000 3.14072 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00228 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 0.00000 -0.00000 0.00000 0.00000 3.13379 D120 -0.00495 -0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 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=-2.073011D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701533 2.596160 2 9 0 -3.549686 -0.999402 1.766646 3 9 0 -6.991900 -0.956769 -1.398819 4 8 0 -0.814839 0.236345 -1.265771 5 7 0 -2.119007 2.019098 0.700626 6 7 0 1.555724 -1.052761 0.249879 7 7 0 -1.848822 2.725723 -0.421664 8 7 0 -3.658574 3.572141 0.623563 9 7 0 8.632996 0.990629 -1.670368 10 6 0 -1.514116 -0.222427 -0.134672 11 6 0 -0.878743 -1.580946 0.288730 12 6 0 -1.367012 0.817475 1.003904 13 6 0 -2.998758 -0.433019 -0.467688 14 6 0 -0.818933 -2.561897 -0.886690 15 6 0 0.489451 -1.408531 0.897775 16 6 0 -3.943048 -0.805863 0.487417 17 6 0 -3.470919 -0.247678 -1.767038 18 6 0 2.658958 -0.984355 1.074868 19 6 0 -5.286158 -0.988139 0.208294 20 6 0 -4.810091 -0.419956 -2.100242 21 6 0 -3.203568 2.529752 1.300535 22 6 0 2.417501 -1.300532 2.383245 23 6 0 -5.695433 -0.787282 -1.100546 24 6 0 3.953994 -0.574000 0.498486 25 6 0 -2.799147 3.644562 -0.421970 26 6 0 5.152190 -0.726559 1.207377 27 6 0 3.990385 -0.016993 -0.785723 28 6 0 6.357597 -0.323778 0.655622 29 6 0 5.190399 0.387288 -1.349039 30 6 0 6.379626 0.236274 -0.627180 31 6 0 7.625808 0.653182 -1.204235 32 1 0 -1.530277 -1.997733 1.061554 33 1 0 -0.312836 1.081521 1.107267 34 1 0 -1.734944 0.429353 1.952535 35 1 0 -0.160243 -2.178869 -1.666878 36 1 0 -1.815063 -2.714633 -1.308699 37 1 0 -0.436420 -3.527141 -0.546852 38 1 0 -1.012604 1.183176 -1.366214 39 1 0 -2.758087 0.032962 -2.532512 40 1 0 -5.983071 -1.274420 0.985488 41 1 0 -5.164010 -0.273647 -3.113391 42 1 0 -3.612876 2.120631 2.212779 43 1 0 3.102409 -1.307371 3.218113 44 1 0 -2.866818 4.390537 -1.200574 45 1 0 5.152725 -1.174236 2.194905 46 1 0 3.064081 0.097101 -1.336025 47 1 0 7.280622 -0.446686 1.210504 48 1 0 5.210040 0.820222 -2.342710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755255 4.676625 0.000000 4 O 4.599974 4.266382 6.292639 0.000000 5 N 5.073723 3.506364 6.083465 2.957327 0.000000 6 N 2.560116 5.326222 8.705705 3.094925 4.810732 7 N 5.960702 4.643081 6.400534 2.824649 1.353460 8 N 7.159185 4.713545 5.975962 4.773253 2.188183 9 N 9.348064 12.813705 15.748126 9.486529 11.058252 10 C 3.851090 2.891755 5.669519 1.406714 2.467398 11 C 2.834503 3.107470 6.372449 2.392301 3.829913 12 C 3.663064 2.940559 6.368704 2.407079 1.449611 13 C 5.014762 2.369928 4.133582 2.419605 2.855135 14 C 3.920878 4.115653 6.398769 2.823806 5.019491 15 C 1.745062 4.151742 7.838945 3.014585 4.311794 16 C 5.234196 1.352264 3.588337 3.734375 3.369420 17 C 6.251245 3.613616 3.610499 2.745962 3.613213 18 C 2.534357 6.247083 9.962879 4.363023 5.655948 19 C 6.542500 2.333222 2.343790 4.864660 4.395078 20 C 7.399935 4.108187 2.353817 4.133898 4.586478 21 C 5.942797 3.576589 5.813244 4.189471 1.340496 22 C 1.715573 6.006513 10.146872 5.111295 5.867799 23 C 7.497605 3.587481 1.341089 4.989520 4.889868 24 C 3.981632 7.621969 11.115704 5.148886 6.606540 25 C 7.097845 5.188425 6.301243 4.033041 2.089245 26 C 4.705682 8.724098 12.422729 6.530627 7.788822 27 C 4.968923 8.020748 11.039459 4.835784 6.609053 28 C 6.079665 9.992252 13.521482 7.446430 8.794539 29 C 6.287191 9.381871 12.256320 6.007712 7.764751 30 C 6.759469 10.288272 13.446803 7.222751 8.784549 31 C 8.190513 11.681132 14.707386 8.451158 10.022757 32 H 2.775303 2.360473 6.079998 3.304452 4.075759 33 H 3.334638 3.904129 7.419232 2.568587 2.075251 34 H 3.345912 2.317151 6.386587 3.352810 2.059628 35 H 4.387926 4.966746 6.945281 2.534294 5.202381 36 H 4.787609 3.925389 5.467892 3.116177 5.151502 37 H 3.827559 4.629705 7.092742 3.850179 5.928581 38 H 5.212970 4.584239 6.350781 0.972465 2.488920 39 H 6.458365 4.491678 4.493329 2.328564 3.847901 40 H 6.948918 2.570449 2.608362 5.836197 5.085214 41 H 8.352749 5.191101 2.597614 4.752797 5.392166 42 H 5.822804 3.152402 5.825104 4.845601 2.128041 43 H 2.452463 6.815568 11.105587 6.150862 6.683287 44 H 8.043928 6.190489 6.756426 4.633808 3.130097 45 H 4.439357 8.714697 12.667047 7.041153 8.081358 46 H 4.898131 7.387206 10.111248 3.882054 5.891216 47 H 6.780327 10.858654 14.518046 8.493231 9.731038 48 H 7.108234 9.845337 12.366729 6.148161 8.025842 6 7 8 9 10 6 N 0.000000 7 N 5.130190 0.000000 8 N 6.979847 2.254800 0.000000 9 N 7.612527 10.697585 12.767498 0.000000 10 C 3.203319 2.980936 4.424066 10.334106 0.000000 11 C 2.491409 4.471366 5.864630 10.046106 1.558378 12 C 3.550876 2.430184 3.603346 10.352867 1.548996 13 C 4.652128 3.361863 4.203272 11.780106 1.536037 14 C 3.034514 5.407019 6.926099 10.127860 2.553808 15 C 1.297412 4.929553 6.487557 8.869534 2.546973 16 C 5.509435 4.205272 4.389349 12.885662 2.574316 17 C 5.475697 3.644495 4.510123 12.167477 2.548398 18 C 1.379279 6.026970 7.802342 6.864838 4.411130 19 C 6.842313 5.099499 4.859797 14.184066 3.864225 20 C 6.815212 4.634872 4.968093 13.523725 3.842647 21 C 6.048895 2.199934 1.323592 12.300382 3.533915 22 C 2.314152 6.502289 7.984868 7.766181 4.791642 23 C 7.380610 5.253428 5.111352 14.449551 4.328439 24 C 2.458194 6.738511 8.669332 5.389346 5.515861 25 C 6.440584 1.321886 1.355359 11.802362 4.085027 26 C 3.736011 7.974096 9.820856 4.831786 6.818716 27 C 2.841278 6.461530 8.565894 4.832363 5.546675 28 C 4.873810 8.820732 10.747227 3.509321 7.911934 29 C 4.223878 7.475221 9.609306 3.509807 6.840831 30 C 5.069603 8.599241 10.651658 2.595181 7.922382 31 C 6.470750 9.730183 11.798239 1.159990 9.243856 32 H 3.327941 4.961093 5.978711 10.940101 2.140778 33 H 2.963408 2.720347 4.198943 9.367573 2.164663 34 H 3.990513 3.305012 3.917095 10.997028 2.197729 35 H 2.808313 5.334500 7.110455 9.347019 2.829894 36 H 4.068561 5.512299 6.830497 11.091515 2.771281 37 H 3.275054 6.411620 7.883651 10.194451 3.500352 38 H 3.769281 1.992708 4.082588 9.652314 1.934923 39 H 5.246852 3.540255 4.826746 11.463733 2.713360 40 H 7.577842 5.922266 5.387340 15.027090 4.725781 41 H 7.554696 5.218437 5.569672 13.929755 4.711382 42 H 6.374780 3.227741 2.152807 12.896399 3.924951 43 H 3.356705 7.350409 8.732251 7.730811 5.807803 44 H 7.161857 2.101101 2.150378 12.001075 4.923960 45 H 4.091002 8.430764 10.130952 5.633760 7.125984 46 H 2.472330 5.646444 7.817287 5.650043 4.743968 47 H 5.836488 9.801781 11.668825 3.492021 8.899844 48 H 4.856296 7.559689 9.748033 3.492521 7.153798 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528223 0.000000 14 C 1.532140 3.910868 3.075602 0.000000 15 C 1.507521 2.900486 3.870881 2.495283 0.000000 16 C 3.167048 3.088357 1.393887 3.838219 4.492066 17 C 3.566954 3.638557 1.394847 3.628175 4.912570 18 C 3.672774 4.411356 5.890094 4.293259 2.217667 19 C 4.447830 4.387817 2.448940 4.861255 5.831790 20 C 4.744531 4.798099 2.438510 4.689346 6.168512 21 C 4.829741 2.528403 3.456381 6.032854 5.413934 22 C 3.915463 4.550942 6.181930 4.770536 2.436321 23 C 5.075479 5.073380 2.792502 5.193771 6.529321 24 C 4.940981 5.523111 7.020978 5.352689 3.585935 25 C 5.612395 3.475133 4.082720 6.531259 6.171738 26 C 6.160037 6.702644 8.326462 6.588467 4.722507 27 C 5.225783 5.709711 7.008734 5.442083 4.126388 28 C 7.353890 7.816222 9.424178 7.674013 5.972475 29 C 6.587164 6.980045 8.277196 6.709958 5.511084 30 C 7.538243 7.937797 9.403589 7.727636 6.302779 31 C 8.918950 9.261408 10.705314 9.041638 7.719889 32 H 1.093373 2.820528 2.635023 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184076 2.624482 34 H 2.746385 1.088996 2.863283 4.224672 3.072177 35 H 2.167523 4.191354 3.541641 1.090540 2.755534 36 H 2.171110 4.245546 2.704477 1.092564 3.447494 37 H 2.163683 4.706010 4.018139 1.092475 2.726297 38 H 3.224458 2.424211 2.713714 3.780612 3.754831 39 H 3.754469 3.880307 2.130390 3.633503 4.938752 40 H 5.160775 5.067975 3.424295 5.641895 6.474506 41 H 5.625564 5.706125 3.422494 5.392030 7.024176 42 H 4.987898 2.864176 3.752755 6.272073 5.568960 43 H 4.950323 5.421569 7.181494 5.813791 3.495962 44 H 6.467541 4.458241 4.880699 7.254565 7.021168 45 H 6.338575 6.920431 8.607292 6.861671 4.845984 46 H 4.582743 5.062488 6.147606 4.727575 3.726326 47 H 8.289238 8.741988 10.415478 8.629898 6.866072 48 H 7.054316 7.379529 8.512972 7.064506 6.144269 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630494 6.796655 0.000000 19 C 1.383863 2.783039 7.992236 0.000000 20 C 2.756205 1.390715 8.135513 2.424625 0.000000 21 C 3.512025 4.146758 6.838792 4.231516 4.779852 22 C 6.655482 7.280580 1.367523 8.010890 8.550740 23 C 2.364916 2.384082 8.635226 1.385969 1.384973 24 C 7.900453 7.769712 1.475712 9.253979 9.142555 25 C 4.684205 4.172532 7.311519 5.295693 4.835370 26 C 9.124034 9.134248 2.510025 10.489314 10.501495 27 C 8.073572 7.529094 2.484006 9.380055 8.907229 28 C 10.313291 10.122984 3.780483 11.671268 11.503099 29 C 9.392339 8.694616 3.763632 10.680605 10.061101 30 C 10.434845 9.928078 4.269693 11.759580 11.305323 31 C 11.782569 11.147450 5.704861 13.092289 12.514234 32 H 2.751664 3.850937 4.310081 3.981705 4.821153 33 H 4.138221 4.472348 3.619454 5.461280 5.724322 34 H 2.923706 4.160193 4.698430 4.202711 5.157796 35 H 4.564620 3.834072 4.109980 5.586512 4.990258 36 H 3.376056 3.006293 5.356503 4.162997 3.855162 37 H 4.557577 4.631621 4.321702 5.526005 5.585393 38 H 3.997465 2.872511 4.912987 5.045487 4.186854 39 H 3.350781 1.082977 6.587299 3.865980 2.145394 40 H 2.151584 3.865424 8.647358 1.082440 3.409944 41 H 3.839248 2.163307 8.901992 3.399854 1.083114 42 H 3.413247 4.633356 7.090253 4.059838 5.146849 43 H 7.572759 8.317651 2.212348 8.917902 9.574971 44 H 5.568677 4.711567 8.037494 6.063684 5.265602 45 H 9.261982 9.535342 2.740330 10.627866 10.875428 46 H 7.296584 6.558267 2.673215 8.560908 7.928049 47 H 11.252673 11.158002 4.654811 12.618302 12.535833 48 H 9.717654 8.765322 4.630805 10.952076 10.099499 21 22 23 24 25 21 C 0.000000 22 C 6.887652 0.000000 23 C 4.793464 8.844203 0.000000 24 C 7.842656 2.537908 9.783345 0.000000 25 C 2.091263 7.715997 5.337619 8.015511 0.000000 26 C 8.968329 3.031606 11.090588 1.400527 9.218743 27 C 7.911469 3.763482 9.721499 1.400276 7.722503 28 C 9.998720 4.411698 12.189114 2.421695 10.037673 29 C 9.059198 4.946478 10.951836 2.422007 8.677680 30 C 10.040604 5.207962 12.127605 2.794165 9.793284 31 C 11.272567 6.619175 13.399297 4.229356 10.873821 32 H 4.832715 4.221126 4.846483 5.693969 5.970458 33 H 3.238990 3.841488 6.110583 4.617055 3.884519 34 H 2.644548 4.518939 5.146550 5.956928 4.136226 35 H 6.343381 4.880547 5.735467 4.918470 6.513522 36 H 6.019935 5.791781 4.337658 6.413287 6.495696 37 H 6.910565 4.657051 5.955722 5.393469 7.551914 38 H 3.704745 5.656224 5.087453 5.588548 3.184612 39 H 4.596157 7.261514 3.369174 7.389681 4.183267 40 H 4.721930 8.516104 2.161383 9.973617 6.026167 41 H 5.584364 9.420553 2.144243 9.811925 5.309302 42 H 1.080325 6.935335 4.875564 8.213243 3.150622 43 H 7.626661 1.079884 9.814445 2.942686 8.520575 44 H 3.135517 8.553132 5.900922 8.605633 1.080409 45 H 9.184065 2.744608 11.344262 2.162193 9.659250 46 H 7.221680 4.025471 8.807194 2.146568 6.913568 47 H 10.898877 5.074872 13.184649 3.404355 11.000229 48 H 9.326549 5.884770 11.093079 3.404982 8.707079 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454157 1.435191 32 H 6.803860 6.149266 8.073751 7.527733 8.391018 33 H 5.757229 4.827821 6.831802 6.066382 6.965041 34 H 7.023105 6.362128 8.230334 7.672192 8.516951 35 H 6.212286 4.762127 7.163630 5.942689 7.048672 36 H 7.669792 6.422927 8.738828 7.661595 8.736433 37 H 6.492546 5.654626 7.606980 6.901257 7.786413 38 H 6.948032 5.177574 7.789646 6.253877 7.489183 39 H 8.782718 6.971057 9.663703 8.043916 9.336457 40 H 11.150939 10.207259 12.381624 11.535065 12.558630 41 H 11.193666 9.449173 12.122516 10.524427 11.819340 42 H 9.270583 8.448078 10.383169 9.653428 10.557759 43 H 2.929506 4.299335 4.257941 5.300042 5.282923 44 H 9.812614 8.162087 10.524261 8.998155 10.153000 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797706 0.000000 33 H 8.279407 3.311504 0.000000 34 H 9.881243 2.593547 1.778255 0.000000 35 H 8.298020 3.058455 4.283610 4.731032 0.000000 36 H 10.024128 2.492618 4.743876 4.530641 1.775885 37 H 9.105316 2.474385 4.898076 4.856640 1.774421 38 H 8.656171 4.034876 2.572570 3.479097 3.481417 39 H 10.486862 4.306803 4.508517 4.617314 3.519988 40 H 13.918051 4.511801 6.141405 4.678099 6.462075 41 H 12.964696 5.797125 6.571479 6.157622 5.546166 42 H 11.837965 4.756413 3.632103 2.540625 6.742264 43 H 6.622845 5.156464 4.671870 5.293192 5.938648 44 H 11.138359 6.907501 4.774783 5.187891 7.120400 45 H 4.583639 6.828261 6.011967 7.076032 6.644568 46 H 4.597385 5.589708 4.282794 5.827148 3.960526 47 H 2.675785 8.947618 7.746398 9.088371 8.163716 48 H 2.675810 8.059886 6.517114 8.175250 6.187991 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979970 4.815644 0.000000 39 H 3.152188 4.691196 2.393732 0.000000 40 H 4.970895 6.179657 6.022941 4.948343 0.000000 41 H 4.520041 6.286689 4.733829 2.493972 4.298048 42 H 6.246016 7.042923 4.522104 5.254219 4.318615 43 H 6.830369 5.623669 6.644713 8.319350 9.355835 44 H 7.183406 8.308058 3.708465 4.557888 6.825074 45 H 7.949726 6.655219 7.500016 9.294447 11.201727 46 H 5.631398 5.100140 4.218984 5.944185 9.440416 47 H 9.706774 8.492953 8.835922 10.724547 13.291401 48 H 7.931990 7.348958 6.309246 8.009173 11.863818 41 42 43 44 45 41 H 0.000000 42 H 6.042075 0.000000 43 H 10.463757 7.606375 0.000000 44 H 5.539907 4.166540 9.360696 0.000000 45 H 11.637186 9.364413 2.295316 10.334847 0.000000 46 H 8.426029 7.827544 4.765940 7.323080 4.294904 47 H 13.175541 11.236725 4.714736 11.497068 2.454856 48 H 10.459992 10.014359 6.315973 8.904340 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833756 0.0627198 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9423804062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9002631088 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2582. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3182 2872. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3610 233. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 4 cycles NFock= 4 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 0.000000557 -0.000003446 -0.000002355 2 9 0.000000393 -0.000002282 -0.000000356 3 9 -0.000000445 0.000001986 0.000000405 4 8 -0.000000312 0.000001749 0.000000569 5 7 -0.000000076 -0.000000744 0.000003314 6 7 -0.000000326 -0.000000532 -0.000001590 7 7 0.000000086 0.000000544 0.000004240 8 7 0.000000165 -0.000000796 0.000005735 9 7 -0.000000352 0.000001900 -0.000000562 10 6 -0.000000094 0.000000156 0.000000320 11 6 0.000000092 -0.000000368 -0.000001697 12 6 0.000000264 -0.000001316 0.000001394 13 6 -0.000000155 0.000000631 0.000000325 14 6 -0.000000280 0.000001167 -0.000003044 15 6 0.000000375 -0.000001128 -0.000001975 16 6 0.000000291 -0.000000484 -0.000000182 17 6 -0.000000452 0.000002400 0.000000553 18 6 0.000000178 -0.000001485 -0.000001771 19 6 -0.000000180 -0.000000182 -0.000000133 20 6 -0.000000447 0.000002864 0.000000646 21 6 0.000000580 -0.000001913 0.000004200 22 6 0.000000485 -0.000003283 -0.000001944 23 6 -0.000000093 0.000001552 0.000000584 24 6 0.000000235 -0.000000818 -0.000001515 25 6 0.000000145 0.000000597 0.000005352 26 6 0.000000422 -0.000001720 -0.000002003 27 6 -0.000000152 0.000000947 -0.000000937 28 6 0.000000087 -0.000000988 -0.000002011 29 6 0.000000006 0.000001590 -0.000000444 30 6 -0.000000088 0.000000611 -0.000001033 31 6 -0.000000490 0.000001286 -0.000000649 32 1 0.000000218 -0.000001423 -0.000002146 33 1 0.000000267 -0.000001468 0.000001604 34 1 0.000000467 -0.000002540 0.000001039 35 1 -0.000000455 0.000002142 -0.000002686 36 1 -0.000000376 0.000001727 -0.000003047 37 1 -0.000000212 0.000000690 -0.000004431 38 1 -0.000000187 0.000001823 0.000001893 39 1 -0.000000576 0.000003376 0.000000816 40 1 0.000000235 -0.000001171 -0.000000172 41 1 -0.000000718 0.000004205 0.000000942 42 1 0.000000542 -0.000002807 0.000003675 43 1 0.000000743 -0.000004344 -0.000002296 44 1 -0.000000168 0.000001683 0.000006506 45 1 0.000000457 -0.000003082 -0.000002582 46 1 -0.000000357 0.000001646 -0.000000467 47 1 0.000000234 -0.000001839 -0.000002132 48 1 -0.000000532 0.000002885 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006506 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000064 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=-2.07D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00182 0.00301 0.00341 0.00511 0.00610 Eigenvalues --- 0.00860 0.00915 0.01180 0.01472 0.01486 Eigenvalues --- 0.01728 0.01869 0.01959 0.02097 0.02103 Eigenvalues --- 0.02148 0.02163 0.02173 0.02196 0.02208 Eigenvalues --- 0.02212 0.02219 0.02236 0.02248 0.02257 Eigenvalues --- 0.02272 0.02277 0.02289 0.02321 0.02480 Eigenvalues --- 0.02517 0.02701 0.02916 0.03481 0.03932 Eigenvalues --- 0.04955 0.05181 0.05298 0.05564 0.05612 Eigenvalues --- 0.05694 0.05969 0.06469 0.06556 0.07086 Eigenvalues --- 0.07655 0.08192 0.08517 0.09297 0.12282 Eigenvalues --- 0.14165 0.15241 0.15466 0.15910 0.15986 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16010 Eigenvalues --- 0.16028 0.16089 0.16160 0.16409 0.17150 Eigenvalues --- 0.17475 0.19343 0.20773 0.21908 0.22073 Eigenvalues --- 0.22675 0.22857 0.23263 0.23852 0.24068 Eigenvalues --- 0.24195 0.24742 0.24842 0.25012 0.25193 Eigenvalues --- 0.25318 0.25840 0.26228 0.26630 0.27295 Eigenvalues --- 0.28555 0.29159 0.29752 0.30574 0.31950 Eigenvalues --- 0.32295 0.32635 0.33646 0.34508 0.34523 Eigenvalues --- 0.34591 0.34665 0.34855 0.34967 0.35072 Eigenvalues --- 0.35413 0.35488 0.35553 0.35577 0.35641 Eigenvalues --- 0.35719 0.35809 0.36037 0.36059 0.36191 Eigenvalues --- 0.36567 0.40419 0.41571 0.42098 0.42575 Eigenvalues --- 0.42937 0.43554 0.43990 0.45714 0.46276 Eigenvalues --- 0.46595 0.46828 0.47549 0.47794 0.47868 Eigenvalues --- 0.48016 0.49081 0.49813 0.50145 0.52076 Eigenvalues --- 0.52432 0.53547 0.55184 0.56397 0.61317 Eigenvalues --- 0.64278 0.65580 1.28924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-4.65739622D-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: 0.92638 0.07362 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001643 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 -0.00000 -0.00000 -0.00000 2.94491 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 2.89532 R20 2.84880 -0.00000 -0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 -0.00000 0.00000 0.00000 2.06618 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63406 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 -0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 -0.00000 -0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 0.00000 -0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 -0.00000 -0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 -0.00000 -0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 0.00000 -0.00000 0.00000 0.00000 1.96070 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 -0.00000 -0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 -0.00000 -0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 -0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 -0.00000 -0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 -0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 -0.00000 -0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 -0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 -0.00000 -0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 -0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 -0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.018056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763101 -1.701520 2.596169 2 9 0 -3.549690 -0.999419 1.766643 3 9 0 -6.991894 -0.956780 -1.398834 4 8 0 -0.814836 0.236352 -1.265759 5 7 0 -2.119016 2.019102 0.700630 6 7 0 1.555725 -1.052755 0.249885 7 7 0 -1.848814 2.725731 -0.421654 8 7 0 -3.658591 3.572135 0.623542 9 7 0 8.632997 0.990611 -1.670384 10 6 0 -1.514117 -0.222422 -0.134663 11 6 0 -0.878742 -1.580940 0.288742 12 6 0 -1.367021 0.817479 1.003913 13 6 0 -2.998757 -0.433018 -0.467685 14 6 0 -0.818933 -2.561895 -0.886675 15 6 0 0.489454 -1.408522 0.897783 16 6 0 -3.943048 -0.805873 0.487414 17 6 0 -3.470914 -0.247671 -1.767036 18 6 0 2.658961 -0.984349 1.074871 19 6 0 -5.286156 -0.988153 0.208284 20 6 0 -4.810085 -0.419952 -2.100246 21 6 0 -3.203591 2.529747 1.300519 22 6 0 2.417507 -1.300523 2.383249 23 6 0 -5.695428 -0.787289 -1.100555 24 6 0 3.953997 -0.573999 0.498485 25 6 0 -2.799146 3.644563 -0.421976 26 6 0 5.152197 -0.726577 1.207366 27 6 0 3.990384 -0.016976 -0.785717 28 6 0 6.357603 -0.323802 0.655607 29 6 0 5.190397 0.387302 -1.349037 30 6 0 6.379628 0.236267 -0.627189 31 6 0 7.625810 0.653169 -1.204248 32 1 0 -1.530274 -1.997726 1.061568 33 1 0 -0.312847 1.081527 1.107285 34 1 0 -1.734960 0.429357 1.952542 35 1 0 -0.160247 -2.178867 -1.666867 36 1 0 -1.815065 -2.714634 -1.308680 37 1 0 -0.436417 -3.527137 -0.546836 38 1 0 -1.012593 1.183184 -1.366197 39 1 0 -2.758081 0.032978 -2.532506 40 1 0 -5.983071 -1.274442 0.985474 41 1 0 -5.164001 -0.273637 -3.113395 42 1 0 -3.612913 2.120621 2.212755 43 1 0 3.102417 -1.307360 3.218116 44 1 0 -2.866807 4.390541 -1.200579 45 1 0 5.152735 -1.174268 2.194887 46 1 0 3.064076 0.097134 -1.336012 47 1 0 7.280631 -0.446726 1.210479 48 1 0 5.210035 0.820248 -2.342702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447609 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599969 4.266382 6.292640 0.000000 5 N 5.073726 3.506377 6.083466 2.957324 0.000000 6 N 2.560116 5.326224 8.705703 3.094920 4.810738 7 N 5.960697 4.643099 6.400550 2.824648 1.353460 8 N 7.159194 4.713559 5.975950 4.773243 2.188183 9 N 9.348064 12.813713 15.748120 9.486526 11.058268 10 C 3.851090 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107462 6.372449 2.392301 3.829913 12 C 3.663067 2.940564 6.368703 2.407079 1.449611 13 C 5.014766 2.369928 4.133583 2.419605 2.855136 14 C 3.920877 4.115636 6.398761 2.823810 5.019490 15 C 1.745062 4.151742 7.838946 3.014580 4.311796 16 C 5.234203 1.352264 3.588337 3.734376 3.369427 17 C 6.251250 3.613616 3.610499 2.745962 3.613207 18 C 2.534357 6.247089 9.962880 4.363018 5.655956 19 C 6.542507 2.333222 2.343790 4.864661 4.395084 20 C 7.399941 4.108187 2.353817 4.133898 4.586474 21 C 5.942808 3.576600 5.813228 4.189462 1.340495 22 C 1.715573 6.006522 10.146878 5.111290 5.867807 23 C 7.497612 3.587480 1.341089 4.989521 4.889869 24 C 3.981632 7.621976 11.115703 5.148882 6.606551 25 C 7.097845 5.188443 6.301250 4.033034 2.089245 26 C 4.705682 8.724109 12.422729 6.530624 7.788843 27 C 4.968923 8.020751 11.039455 4.835778 6.609054 28 C 6.079666 9.992263 13.521481 7.446428 8.794560 29 C 6.287191 9.381875 12.256315 6.007707 7.764755 30 C 6.759469 10.288280 13.446799 7.222748 8.784563 31 C 8.190512 11.681140 14.707381 8.451155 10.022772 32 H 2.775303 2.360464 6.080003 3.304452 4.075757 33 H 3.334635 3.904132 7.419231 2.568589 2.075250 34 H 3.345923 2.317155 6.386584 3.352810 2.059629 35 H 4.387927 4.966731 6.945268 2.534296 5.202381 36 H 4.787607 3.925366 5.467882 3.116186 5.151501 37 H 3.827557 4.629688 7.092737 3.850181 5.928581 38 H 5.212960 4.584245 6.350791 0.972465 2.488916 39 H 6.458367 4.491678 4.493329 2.328564 3.847890 40 H 6.948926 2.570448 2.608363 5.836198 5.085223 41 H 8.352754 5.191101 2.597613 4.752798 5.392158 42 H 5.822823 3.152406 5.825073 4.845592 2.128041 43 H 2.452463 6.815580 11.105595 6.150857 6.683296 44 H 8.043925 6.190509 6.756440 4.633802 3.130097 45 H 4.439358 8.714709 12.667049 7.041151 8.081384 46 H 4.898130 7.387205 10.111242 3.882045 5.891206 47 H 6.780327 10.858667 14.518046 8.493229 9.731065 48 H 7.108233 9.845339 12.366721 6.148155 8.025840 6 7 8 9 10 6 N 0.000000 7 N 5.130186 0.000000 8 N 6.979851 2.254800 0.000000 9 N 7.612526 10.697586 12.767517 0.000000 10 C 3.203320 2.980939 4.424060 10.334109 0.000000 11 C 2.491409 4.471367 5.864625 10.046106 1.558378 12 C 3.550885 2.430183 3.603345 10.352884 1.548996 13 C 4.652127 3.361872 4.203262 11.780106 1.536037 14 C 3.034513 5.407022 6.926090 10.127857 2.553808 15 C 1.297412 4.929550 6.487559 8.869534 2.546973 16 C 5.509435 4.205288 4.389351 12.885665 2.574316 17 C 5.475695 3.644500 4.510100 12.167471 2.548399 18 C 1.379280 6.026967 7.802353 6.864838 4.411132 19 C 6.842313 5.099517 4.859798 14.184066 3.864225 20 C 6.815210 4.634880 4.968070 13.523717 3.842647 21 C 6.048904 2.199934 1.323593 12.300407 3.533908 22 C 2.314152 6.502284 7.984881 7.766181 4.791644 23 C 7.380609 5.253442 5.111339 14.449547 4.328439 24 C 2.458194 6.738508 8.669346 5.389345 5.515863 25 C 6.440582 1.321886 1.355359 11.802367 4.085025 26 C 3.736010 7.974102 9.820884 4.831785 6.818721 27 C 2.841280 6.461518 8.565894 4.832362 5.546675 28 C 4.873809 8.820738 10.747255 3.509321 7.911939 29 C 4.223879 7.475212 9.609309 3.509806 6.840832 30 C 5.069603 8.599241 10.651675 2.595181 7.922385 31 C 6.470750 9.730183 11.798257 1.159990 9.243859 32 H 3.327941 4.961095 5.978708 10.940101 2.140779 33 H 2.963419 2.720342 4.198945 9.367595 2.164664 34 H 3.990527 3.305011 3.917097 10.997051 2.197729 35 H 2.808313 5.334501 7.110444 9.347018 2.829892 36 H 4.068561 5.512307 6.830485 11.091513 2.771282 37 H 3.275050 6.411622 7.883644 10.194443 3.500351 38 H 3.769271 1.992706 4.082579 9.652307 1.934924 39 H 5.246850 3.540251 4.826716 11.463724 2.713360 40 H 7.577842 5.922286 5.387348 15.027092 4.725781 41 H 7.554693 5.218442 5.569642 13.929744 4.711382 42 H 6.374794 3.227741 2.152807 12.896434 3.924942 43 H 3.356706 7.350404 8.732268 7.730810 5.807805 44 H 7.161851 2.101101 2.150378 12.001073 4.923959 45 H 4.091000 8.430775 10.130988 5.633760 7.125989 46 H 2.472334 5.646421 7.817271 5.650043 4.743965 47 H 5.836486 9.801792 11.668861 3.492020 8.899849 48 H 4.856298 7.559673 9.748026 3.492521 7.153798 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900490 3.870882 2.495283 0.000000 16 C 3.167045 3.088359 1.393887 3.838206 4.492067 17 C 3.566957 3.638553 1.394847 3.628177 4.912571 18 C 3.672774 4.411367 5.890095 4.293258 2.217667 19 C 4.447827 4.387819 2.448940 4.861243 5.831791 20 C 4.744534 4.798096 2.438510 4.689345 6.168513 21 C 4.829737 2.528403 3.456368 6.032845 5.413938 22 C 3.915463 4.550951 6.181934 4.770535 2.436321 23 C 5.075480 5.073379 2.792502 5.193763 6.529322 24 C 4.940981 5.523124 7.020979 5.352687 3.585935 25 C 5.612393 3.475132 4.082721 6.531256 6.171735 26 C 6.160035 6.702665 8.326465 6.588459 4.722506 27 C 5.225785 5.709718 7.008732 5.442089 4.126389 28 C 7.353889 7.816243 9.424181 7.674005 5.972474 29 C 6.587166 6.980055 8.277195 6.709962 5.511085 30 C 7.538243 7.937813 9.403589 7.727634 6.302779 31 C 8.918950 9.261424 10.705314 9.041635 7.719889 32 H 1.093373 2.820524 2.635027 2.149405 2.110281 33 H 2.842355 1.091646 3.462440 4.184079 2.624484 34 H 2.746386 1.088996 2.863280 4.224671 3.072186 35 H 2.167524 4.191356 3.541633 1.090540 2.755535 36 H 2.171110 4.245545 2.704472 1.092564 3.447494 37 H 2.163683 4.706011 4.018136 1.092475 2.726296 38 H 3.224457 2.424208 2.713721 3.780617 3.754823 39 H 3.754475 3.880303 2.130390 3.633513 4.938754 40 H 5.160770 5.067977 3.424295 5.641879 6.474507 41 H 5.625568 5.706121 3.422494 5.392033 7.024177 42 H 4.987892 2.864176 3.752735 6.272060 5.568968 43 H 4.950324 5.421578 7.181498 5.813789 3.495962 44 H 6.467539 4.458241 4.880704 7.254563 7.021164 45 H 6.338571 6.920455 8.607297 6.861658 4.845982 46 H 4.582747 5.062487 6.147601 4.727589 3.726328 47 H 8.289235 8.742013 10.415481 8.629886 6.866071 48 H 7.054319 7.379534 8.512969 7.064514 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370030 0.000000 18 C 6.630497 6.796654 0.000000 19 C 1.383864 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512022 4.146735 6.838808 4.231510 4.779827 22 C 6.655489 7.280582 1.367523 8.010897 8.550743 23 C 2.364916 2.384082 8.635226 1.385969 1.384973 24 C 7.900456 7.769709 1.475712 9.253981 9.142552 25 C 4.684217 4.172523 7.311519 5.295707 4.835365 26 C 9.124040 9.134247 2.510025 10.489319 10.501493 27 C 8.073572 7.529088 2.484006 9.380054 8.907223 28 C 10.313297 10.122981 3.780484 11.671272 11.503096 29 C 9.392340 8.694609 3.763632 10.680604 10.061094 30 C 10.434848 9.928073 4.269693 11.759581 11.305317 31 C 11.782572 11.147445 5.704861 13.092290 12.514227 32 H 2.751663 3.850945 4.310081 3.981706 4.821161 33 H 4.138222 4.472346 3.619466 5.461281 5.724320 34 H 2.923705 4.160188 4.698448 4.202710 5.157791 35 H 4.564606 3.834068 4.109980 5.586497 4.990250 36 H 3.376038 3.006299 5.356502 4.162979 3.855163 37 H 4.557566 4.631626 4.321697 5.525995 5.585396 38 H 3.997473 2.872518 4.912976 5.045497 4.186862 39 H 3.350781 1.082977 6.587296 3.865981 2.145394 40 H 2.151584 3.865424 8.647362 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413233 4.633326 7.090277 4.059818 5.146815 43 H 7.572767 8.317653 2.212348 8.917911 9.574974 44 H 5.568692 4.711563 8.037489 6.063703 5.265603 45 H 9.261989 9.535342 2.740330 10.627873 10.875427 46 H 7.296581 6.558260 2.673215 8.560904 7.928041 47 H 11.252680 11.158000 4.654811 12.618308 12.535830 48 H 9.717652 8.765314 4.630805 10.952072 10.099489 21 22 23 24 25 21 C 0.000000 22 C 6.887670 0.000000 23 C 4.793447 8.844208 0.000000 24 C 7.842675 2.537908 9.783344 0.000000 25 C 2.091263 7.715998 5.337625 8.015513 0.000000 26 C 8.968361 3.031608 11.090589 1.400527 9.218756 27 C 7.911475 3.763480 9.721495 1.400276 7.722492 28 C 9.998753 4.411699 12.189113 2.421695 10.037686 29 C 9.059208 4.946477 10.951831 2.422008 8.677672 30 C 10.040627 5.207962 12.127602 2.794165 9.793288 31 C 11.272591 6.619174 13.399293 4.229356 10.873825 32 H 4.832711 4.221126 4.846488 5.693969 5.970458 33 H 3.238994 3.841494 6.110582 4.617072 3.884517 34 H 2.644550 4.518957 5.146546 5.956948 4.136227 35 H 6.343372 4.880547 5.735454 4.918470 6.513516 36 H 6.019921 5.791780 4.337649 6.413286 6.495695 37 H 6.910558 4.657047 5.955718 5.393463 7.551911 38 H 3.704737 5.656212 5.087462 5.588537 3.184605 39 H 4.596130 7.261514 3.369174 7.389676 4.183249 40 H 4.721930 8.516112 2.161383 9.973620 6.026186 41 H 5.584336 9.420555 2.144243 9.811920 5.309291 42 H 1.080325 6.935363 4.875534 8.213271 3.150623 43 H 7.626683 1.079884 9.814452 2.942686 8.520578 44 H 3.135518 8.553128 5.900934 8.605628 1.080409 45 H 9.184105 2.744612 11.344264 2.162192 9.659270 46 H 7.221672 4.025469 8.807188 2.146568 6.913544 47 H 10.898918 5.074873 13.184650 3.404355 11.000248 48 H 9.326551 5.884769 11.093072 3.404982 8.707062 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803859 6.149268 8.073749 7.527735 8.391017 33 H 5.757253 4.827831 6.831827 6.066396 6.965061 34 H 7.023133 6.362140 8.230362 7.672207 8.516973 35 H 6.212279 4.762135 7.163624 5.942695 7.048671 36 H 7.669784 6.422934 8.738821 7.661601 8.736431 37 H 6.492531 5.654631 7.606965 6.901260 7.786407 38 H 6.948025 5.177559 7.789640 6.253864 7.489174 39 H 8.782713 6.971050 9.663697 8.043908 9.336449 40 H 11.150945 10.207259 12.381630 11.535065 12.558633 41 H 11.193662 9.449165 12.122510 10.524417 11.819331 42 H 9.270626 8.448093 10.383212 9.653447 10.557791 43 H 2.929509 4.299332 4.257943 5.300040 5.282922 44 H 9.812621 8.162070 10.524267 8.998139 10.152996 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797706 0.000000 33 H 8.279428 3.311498 0.000000 34 H 9.881266 2.593543 1.778255 0.000000 35 H 8.298019 3.058455 4.283617 4.731033 0.000000 36 H 10.024126 2.492617 4.743878 4.530636 1.775885 37 H 9.105308 2.474386 4.898077 4.856639 1.774421 38 H 8.656163 4.034876 2.572566 3.479094 3.481420 39 H 10.486853 4.306813 4.508514 4.617309 3.519991 40 H 13.918053 4.511799 6.141406 4.678098 6.462057 41 H 12.964685 5.797135 6.571477 6.157616 5.546161 42 H 11.837998 4.756406 3.632109 2.540628 6.742253 43 H 6.622844 5.156464 4.671874 5.293210 5.938649 44 H 11.138356 6.907502 4.774780 5.187892 7.120395 45 H 4.583639 6.828257 6.011994 7.076064 6.644557 46 H 4.597385 5.589712 4.282795 5.827152 3.960544 47 H 2.675785 8.947616 7.746426 9.088403 8.163706 48 H 2.675810 8.059888 6.517124 8.175260 6.188002 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979982 4.815647 0.000000 39 H 3.152205 4.691207 2.393737 0.000000 40 H 4.970872 6.179642 6.022951 4.948343 0.000000 41 H 4.520048 6.286695 4.733837 2.493972 4.298048 42 H 6.245995 7.042914 4.522096 5.254188 4.318602 43 H 6.830368 5.623665 6.644700 8.319350 9.355846 44 H 7.183408 8.308056 3.708460 4.557873 6.825098 45 H 7.949713 6.655197 7.500012 9.294444 11.201736 46 H 5.631412 5.100156 4.218963 5.944176 9.440413 47 H 9.706764 8.492933 8.835918 10.724542 13.291409 48 H 7.932000 7.348966 6.309231 8.009163 11.863815 41 42 43 44 45 41 H 0.000000 42 H 6.042038 0.000000 43 H 10.463760 7.606409 0.000000 44 H 5.539902 4.166540 9.360693 0.000000 45 H 11.637183 9.364464 2.295324 10.334860 0.000000 46 H 8.426020 7.827543 4.765936 7.323050 4.294904 47 H 13.175535 11.236776 4.714740 11.497081 2.454856 48 H 10.459980 10.014369 6.315969 8.904315 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833755 0.0627198 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9422053163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9000880047 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.11D-15 for 2646. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 2508 2075. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2646. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2235 2109. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000486 -0.000003455 -0.000002290 2 9 0.000000379 -0.000002233 -0.000000353 3 9 -0.000000266 0.000002016 0.000000485 4 8 -0.000000242 0.000001578 0.000000636 5 7 0.000000218 -0.000001045 0.000003268 6 7 0.000000204 -0.000000363 -0.000001537 7 7 -0.000000045 0.000000542 0.000003694 8 7 0.000000535 -0.000000901 0.000005635 9 7 -0.000000346 0.000001955 -0.000000552 10 6 0.000000068 0.000000176 0.000000085 11 6 -0.000000007 -0.000000392 -0.000001801 12 6 0.000000362 -0.000001429 0.000001507 13 6 -0.000000061 0.000000728 0.000000121 14 6 -0.000000258 0.000001112 -0.000003124 15 6 0.000000140 -0.000001284 -0.000001778 16 6 0.000000009 -0.000000611 0.000000156 17 6 -0.000000436 0.000002405 0.000000513 18 6 0.000000235 -0.000001500 -0.000001800 19 6 0.000000040 -0.000000125 0.000000045 20 6 -0.000000489 0.000002827 0.000000698 21 6 0.000000138 -0.000001229 0.000004208 22 6 0.000000572 -0.000003226 -0.000002236 23 6 -0.000000326 0.000001590 0.000000272 24 6 0.000000099 -0.000000823 -0.000001512 25 6 -0.000000156 0.000000650 0.000005853 26 6 0.000000206 -0.000001730 -0.000002035 27 6 -0.000000189 0.000000874 -0.000000852 28 6 0.000000073 -0.000001041 -0.000001671 29 6 -0.000000312 0.000001500 -0.000000520 30 6 -0.000000025 0.000000703 -0.000001163 31 6 -0.000000307 0.000001277 -0.000000711 32 1 0.000000177 -0.000001374 -0.000002130 33 1 0.000000346 -0.000001461 0.000001637 34 1 0.000000409 -0.000002558 0.000001111 35 1 -0.000000425 0.000002175 -0.000002699 36 1 -0.000000362 0.000001734 -0.000003030 37 1 -0.000000214 0.000000704 -0.000004421 38 1 -0.000000347 0.000001806 0.000001919 39 1 -0.000000542 0.000003339 0.000000781 40 1 0.000000195 -0.000001144 -0.000000185 41 1 -0.000000703 0.000004184 0.000000943 42 1 0.000000595 -0.000002826 0.000003755 43 1 0.000000712 -0.000004333 -0.000002329 44 1 -0.000000130 0.000001552 0.000006559 45 1 0.000000469 -0.000003021 -0.000002561 46 1 -0.000000262 0.000001576 -0.000000466 47 1 0.000000289 -0.000001773 -0.000002088 48 1 -0.000000505 0.000002871 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006559 RMS 0.000001799 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 0.000000114 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= -2.77D-11 DEPred=-1.02D-11 R= 2.72D+00 Trust test= 2.72D+00 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00176 0.00304 0.00371 0.00477 0.00668 Eigenvalues --- 0.00857 0.00941 0.01162 0.01480 0.01505 Eigenvalues --- 0.01731 0.01870 0.01964 0.02101 0.02104 Eigenvalues --- 0.02149 0.02164 0.02178 0.02198 0.02208 Eigenvalues --- 0.02213 0.02219 0.02236 0.02248 0.02259 Eigenvalues --- 0.02270 0.02278 0.02289 0.02324 0.02470 Eigenvalues --- 0.02513 0.02701 0.03032 0.03423 0.03958 Eigenvalues --- 0.04967 0.05175 0.05264 0.05566 0.05613 Eigenvalues --- 0.05694 0.05979 0.06452 0.06527 0.06955 Eigenvalues --- 0.07732 0.08339 0.08572 0.09304 0.12277 Eigenvalues --- 0.14551 0.15337 0.15585 0.15911 0.15968 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16032 0.16085 0.16152 0.16431 0.17112 Eigenvalues --- 0.17824 0.19392 0.19890 0.21987 0.22180 Eigenvalues --- 0.22857 0.22984 0.23346 0.23927 0.24061 Eigenvalues --- 0.24322 0.24818 0.24857 0.24992 0.25170 Eigenvalues --- 0.25394 0.25857 0.26249 0.26748 0.27294 Eigenvalues --- 0.28589 0.29116 0.29738 0.30574 0.32053 Eigenvalues --- 0.32397 0.32683 0.33639 0.34513 0.34525 Eigenvalues --- 0.34595 0.34621 0.34710 0.34918 0.35105 Eigenvalues --- 0.35440 0.35489 0.35556 0.35590 0.35656 Eigenvalues --- 0.35736 0.35829 0.36048 0.36073 0.36248 Eigenvalues --- 0.36362 0.40469 0.41437 0.42120 0.42588 Eigenvalues --- 0.42911 0.43555 0.44240 0.45912 0.46325 Eigenvalues --- 0.46595 0.46811 0.47536 0.47800 0.47918 Eigenvalues --- 0.48157 0.49203 0.50000 0.50210 0.52186 Eigenvalues --- 0.52498 0.53595 0.55169 0.56433 0.61139 Eigenvalues --- 0.64134 0.65202 1.28929 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.68087656D-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: 0.16265 0.83735 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001893 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 3.29769 -0.00000 -0.00000 0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 -0.00000 0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 0.00000 0.00000 2.53429 R5 2.65830 -0.00000 -0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 -0.00000 0.00000 1.83769 R7 2.55767 0.00000 -0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 -0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 -0.00000 -0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 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-3.13858 D115 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D116 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00044 D117 -0.00111 0.00000 -0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 -0.00000 -0.00000 0.00000 -0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 -0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 -0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 -0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 -0.00000 0.00000 -0.00165 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=-3.130277D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763100 -1.701515 2.596167 2 9 0 -3.549692 -0.999429 1.766638 3 9 0 -6.991892 -0.956777 -1.398842 4 8 0 -0.814836 0.236359 -1.265755 5 7 0 -2.119021 2.019099 0.700639 6 7 0 1.555726 -1.052756 0.249883 7 7 0 -1.848820 2.725733 -0.421642 8 7 0 -3.658595 3.572134 0.623559 9 7 0 8.633001 0.990598 -1.670391 10 6 0 -1.514118 -0.222421 -0.134662 11 6 0 -0.878741 -1.580939 0.288738 12 6 0 -1.367026 0.817477 1.003919 13 6 0 -2.998757 -0.433017 -0.467687 14 6 0 -0.818930 -2.561890 -0.886682 15 6 0 0.489454 -1.408521 0.897781 16 6 0 -3.943049 -0.805877 0.487409 17 6 0 -3.470913 -0.247664 -1.767037 18 6 0 2.658962 -0.984347 1.074870 19 6 0 -5.286157 -0.988157 0.208278 20 6 0 -4.810083 -0.419945 -2.100249 21 6 0 -3.203595 2.529743 1.300532 22 6 0 2.417506 -1.300518 2.383249 23 6 0 -5.695427 -0.787286 -1.100561 24 6 0 3.953998 -0.573999 0.498483 25 6 0 -2.799150 3.644566 -0.421959 26 6 0 5.152194 -0.726547 1.207377 27 6 0 3.990390 -0.017010 -0.785734 28 6 0 6.357601 -0.323774 0.655617 29 6 0 5.190405 0.387263 -1.349054 30 6 0 6.379631 0.236260 -0.627193 31 6 0 7.625813 0.653159 -1.204253 32 1 0 -1.530272 -1.997729 1.061563 33 1 0 -0.312851 1.081525 1.107294 34 1 0 -1.734965 0.429350 1.952545 35 1 0 -0.160244 -2.178859 -1.666872 36 1 0 -1.815062 -2.714629 -1.308688 37 1 0 -0.436413 -3.527132 -0.546846 38 1 0 -1.012595 1.183192 -1.366190 39 1 0 -2.758079 0.032990 -2.532505 40 1 0 -5.983072 -1.274451 0.985465 41 1 0 -5.163999 -0.273625 -3.113398 42 1 0 -3.612917 2.120614 2.212766 43 1 0 3.102415 -1.307355 3.218116 44 1 0 -2.866812 4.390547 -1.200559 45 1 0 5.152729 -1.174209 2.194912 46 1 0 3.064086 0.097076 -1.336039 47 1 0 7.280626 -0.446674 1.210501 48 1 0 5.210046 0.820183 -2.342731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447609 0.000000 3 F 8.755264 4.676626 0.000000 4 O 4.599965 4.266382 6.292640 0.000000 5 N 5.073719 3.506378 6.083464 2.957324 0.000000 6 N 2.560116 5.326227 8.705705 3.094921 4.810743 7 N 5.960690 4.643099 6.400546 2.824648 1.353460 8 N 7.159186 4.713563 5.975953 4.773245 2.188183 9 N 9.348065 12.813718 15.748120 9.486528 11.058281 10 C 3.851087 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107462 6.372451 2.392301 3.829913 12 C 3.663060 2.940565 6.368702 2.407079 1.449611 13 C 5.014764 2.369928 4.133583 2.419605 2.855135 14 C 3.920880 4.115635 6.398762 2.823811 5.019490 15 C 1.745062 4.151743 7.838948 3.014580 4.311797 16 C 5.234202 1.352264 3.588337 3.734376 3.369427 17 C 6.251248 3.613616 3.610499 2.745962 3.613205 18 C 2.534357 6.247092 9.962881 4.363017 5.655958 19 C 6.542508 2.333222 2.343790 4.864661 4.395083 20 C 7.399940 4.108187 2.353817 4.133898 4.586471 21 C 5.942801 3.576603 5.813230 4.189464 1.340495 22 C 1.715573 6.006523 10.146879 5.111287 5.867803 23 C 7.497613 3.587480 1.341089 4.989520 4.889867 24 C 3.981633 7.621980 11.115704 5.148883 6.606557 25 C 7.097837 5.188445 6.301250 4.033035 2.089245 26 C 4.705682 8.724108 12.422730 6.530622 7.788834 27 C 4.968924 8.020760 11.039456 4.835784 6.609081 28 C 6.079666 9.992263 13.521482 7.446426 8.794555 29 C 6.287192 9.381884 12.256316 6.007714 7.764782 30 C 6.759470 10.288285 13.446800 7.222750 8.784574 31 C 8.190513 11.681145 14.707381 8.451157 10.022784 32 H 2.775303 2.360464 6.080006 3.304453 4.075757 33 H 3.334626 3.904132 7.419230 2.568590 2.075250 34 H 3.345918 2.317154 6.386582 3.352810 2.059629 35 H 4.387930 4.966730 6.945268 2.534297 5.202381 36 H 4.787610 3.925364 5.467883 3.116187 5.151501 37 H 3.827564 4.629687 7.092739 3.850182 5.928581 38 H 5.212955 4.584246 6.350790 0.972465 2.488916 39 H 6.458366 4.491678 4.493329 2.328564 3.847888 40 H 6.948927 2.570448 2.608363 5.836198 5.085222 41 H 8.352754 5.191101 2.597613 4.752798 5.392156 42 H 5.822817 3.152411 5.825077 4.845595 2.128041 43 H 2.452463 6.815580 11.105595 6.150854 6.683291 44 H 8.043917 6.190511 6.756439 4.633803 3.130097 45 H 4.439357 8.714706 12.667051 7.041146 8.081363 46 H 4.898133 7.387218 10.111244 3.882058 5.891250 47 H 6.780327 10.858665 14.518046 8.493225 9.731052 48 H 7.108235 9.845350 12.366722 6.148165 8.025879 6 7 8 9 10 6 N 0.000000 7 N 5.130191 0.000000 8 N 6.979855 2.254800 0.000000 9 N 7.612526 10.697599 12.767531 0.000000 10 C 3.203322 2.980938 4.424062 10.334113 0.000000 11 C 2.491409 4.471367 5.864627 10.046105 1.558379 12 C 3.550890 2.430183 3.603346 10.352895 1.548996 13 C 4.652129 3.361871 4.203265 11.780109 1.536037 14 C 3.034511 5.407022 6.926093 10.127851 2.553808 15 C 1.297412 4.929549 6.487560 8.869533 2.546973 16 C 5.509437 4.205287 4.389355 12.885668 2.574316 17 C 5.475696 3.644498 4.510103 12.167471 2.548399 18 C 1.379280 6.026968 7.802354 6.864838 4.411133 19 C 6.842315 5.099516 4.859801 14.184069 3.864225 20 C 6.815211 4.634877 4.968072 13.523716 3.842647 21 C 6.048909 2.199934 1.323592 12.300420 3.533910 22 C 2.314152 6.502280 7.984876 7.766182 4.791642 23 C 7.380610 5.253439 5.111343 14.449548 4.328439 24 C 2.458194 6.738513 8.669350 5.389345 5.515865 25 C 6.440586 1.321886 1.355359 11.802381 4.085026 26 C 3.736013 7.974092 9.820871 4.831785 6.818719 27 C 2.841277 6.461546 8.565923 4.832362 5.546683 28 C 4.873811 8.820733 10.747246 3.509321 7.911938 29 C 4.223877 7.475240 9.609339 3.509806 6.840839 30 C 5.069603 8.599252 10.651686 2.595181 7.922389 31 C 6.470750 9.730196 11.798270 1.159990 9.243863 32 H 3.327940 4.961095 5.978710 10.940100 2.140779 33 H 2.963426 2.720342 4.198944 9.367607 2.164664 34 H 3.990532 3.305011 3.917096 10.997062 2.197729 35 H 2.808312 5.334501 7.110446 9.347011 2.829892 36 H 4.068560 5.512307 6.830488 11.091508 2.771282 37 H 3.275047 6.411622 7.883647 10.194434 3.500352 38 H 3.769274 1.992706 4.082580 9.652312 1.934924 39 H 5.246850 3.540249 4.826718 11.463723 2.713360 40 H 7.577843 5.922285 5.387351 15.027095 4.725781 41 H 7.554694 5.218439 5.569645 13.929742 4.711382 42 H 6.374799 3.227741 2.152807 12.896447 3.924945 43 H 3.356706 7.350398 8.732261 7.730813 5.807803 44 H 7.161855 2.101101 2.150378 12.001087 4.923961 45 H 4.091004 8.430752 10.130960 5.633760 7.125985 46 H 2.472329 5.646468 7.817320 5.650042 4.743979 47 H 5.836488 9.801778 11.668842 3.492021 8.899846 48 H 4.856295 7.559716 9.748072 3.492520 7.153808 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900491 3.870882 2.495283 0.000000 16 C 3.167045 3.088358 1.393887 3.838206 4.492068 17 C 3.566959 3.638553 1.394847 3.628179 4.912571 18 C 3.672774 4.411369 5.890096 4.293258 2.217667 19 C 4.447829 4.387818 2.448940 4.861243 5.831793 20 C 4.744536 4.798095 2.438510 4.689347 6.168514 21 C 4.829739 2.528403 3.456372 6.032847 5.413939 22 C 3.915463 4.550948 6.181933 4.770537 2.436321 23 C 5.075481 5.073378 2.792502 5.193764 6.529324 24 C 4.940981 5.523130 7.020980 5.352685 3.585935 25 C 5.612394 3.475132 4.082723 6.531258 6.171736 26 C 6.160038 6.702659 8.326464 6.588467 4.722508 27 C 5.225783 5.709740 7.008737 5.442074 4.126388 28 C 7.353890 7.816241 9.424180 7.674011 5.972475 29 C 6.587163 6.980076 8.277200 6.709948 5.511084 30 C 7.538243 7.937823 9.403592 7.727630 6.302779 31 C 8.918949 9.261434 10.705316 9.041630 7.719889 32 H 1.093373 2.820523 2.635029 2.149405 2.110281 33 H 2.842355 1.091646 3.462440 4.184080 2.624485 34 H 2.746386 1.088996 2.863279 4.224671 3.072188 35 H 2.167524 4.191357 3.541632 1.090540 2.755536 36 H 2.171110 4.245545 2.704471 1.092564 3.447494 37 H 2.163683 4.706011 4.018136 1.092475 2.726296 38 H 3.224457 2.424208 2.713721 3.780617 3.754822 39 H 3.754476 3.880302 2.130390 3.633515 4.938754 40 H 5.160771 5.067976 3.424295 5.641878 6.474508 41 H 5.625570 5.706120 3.422494 5.392035 7.024178 42 H 4.987895 2.864177 3.752740 6.272063 5.568970 43 H 4.950324 5.421575 7.181497 5.813791 3.495962 44 H 6.467540 4.458241 4.880705 7.254565 7.021164 45 H 6.338577 6.920439 8.607294 6.861675 4.845986 46 H 4.582742 5.062522 6.147609 4.727562 3.726325 47 H 8.289238 8.742004 10.415479 8.629897 6.866073 48 H 7.054314 7.379563 8.512976 7.064493 6.144268 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630499 6.796654 0.000000 19 C 1.383864 2.783039 7.992240 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512025 4.146737 6.838810 4.231513 4.779829 22 C 6.655489 7.280581 1.367523 8.010898 8.550743 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900459 7.769709 1.475712 9.253983 9.142552 25 C 4.684219 4.172524 7.311520 5.295708 4.835365 26 C 9.124040 9.134246 2.510025 10.489319 10.501493 27 C 8.073578 7.529091 2.484007 9.380059 8.907224 28 C 10.313297 10.122980 3.780484 11.671273 11.503095 29 C 9.392346 8.694611 3.763632 10.680609 10.061095 30 C 10.434851 9.928074 4.269693 11.759584 11.305317 31 C 11.782575 11.147445 5.704861 13.092292 12.514227 32 H 2.751664 3.850948 4.310081 3.981708 4.821164 33 H 4.138222 4.472346 3.619469 5.461280 5.724319 34 H 2.923704 4.160187 4.698452 4.202708 5.157789 35 H 4.564605 3.834068 4.109980 5.586496 4.990250 36 H 3.376037 3.006301 5.356502 4.162978 3.855165 37 H 4.557566 4.631628 4.321697 5.525996 5.585398 38 H 3.997473 2.872517 4.912975 5.045497 4.186861 39 H 3.350781 1.082977 6.587295 3.865981 2.145394 40 H 2.151584 3.865424 8.647364 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413238 4.633329 7.090279 4.059823 5.146819 43 H 7.572767 8.317652 2.212349 8.917912 9.574974 44 H 5.568694 4.711564 8.037490 6.063704 5.265603 45 H 9.261987 9.535341 2.740331 10.627872 10.875428 46 H 7.296591 6.558264 2.673216 8.560911 7.928043 47 H 11.252678 11.157999 4.654811 12.618307 12.535830 48 H 9.717660 8.765317 4.630806 10.952078 10.099490 21 22 23 24 25 21 C 0.000000 22 C 6.887666 0.000000 23 C 4.793450 8.844208 0.000000 24 C 7.842680 2.537909 9.783345 0.000000 25 C 2.091263 7.715993 5.337625 8.015517 0.000000 26 C 8.968350 3.031606 11.090589 1.400527 9.218744 27 C 7.911503 3.763483 9.721497 1.400276 7.722521 28 C 9.998747 4.411699 12.189114 2.421695 10.037678 29 C 9.059236 4.946479 10.951833 2.422008 8.677702 30 C 10.040638 5.207963 12.127603 2.794165 9.793299 31 C 11.272603 6.619176 13.399294 4.229356 10.873838 32 H 4.832712 4.221126 4.846491 5.693969 5.970459 33 H 3.238992 3.841490 6.110581 4.617079 3.884517 34 H 2.644549 4.518956 5.146545 5.956955 4.136227 35 H 6.343374 4.880549 5.735454 4.918468 6.513518 36 H 6.019924 5.791781 4.337649 6.413284 6.495697 37 H 6.910560 4.657050 5.955719 5.393460 7.551913 38 H 3.704738 5.656208 5.087462 5.588539 3.184607 39 H 4.596132 7.261512 3.369174 7.389675 4.183250 40 H 4.721932 8.516113 2.161383 9.973622 6.026187 41 H 5.584338 9.420554 2.144243 9.811920 5.309291 42 H 1.080325 6.935359 4.875538 8.213277 3.150623 43 H 7.626677 1.079884 9.814452 2.942687 8.520571 44 H 3.135518 8.553123 5.900934 8.605633 1.080409 45 H 9.184080 2.744607 11.344265 2.162193 9.659244 46 H 7.221717 4.025473 8.807192 2.146568 6.913593 47 H 10.898901 5.074871 13.184650 3.404355 11.000230 48 H 9.326592 5.884772 11.093075 3.404982 8.707109 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149265 8.073751 7.527733 8.391017 33 H 5.757245 4.827859 6.831823 6.066422 6.965073 34 H 7.023129 6.362162 8.230361 7.672228 8.516983 35 H 6.212288 4.762117 7.163630 5.942679 7.048667 36 H 7.669792 6.422920 8.738826 7.661588 8.736428 37 H 6.492542 5.654609 7.606973 6.901239 7.786400 38 H 6.948019 5.177574 7.789636 6.253878 7.489179 39 H 8.782712 6.971050 9.663696 8.043908 9.336449 40 H 11.150946 10.207264 12.381631 11.535071 12.558636 41 H 11.193662 9.449164 12.122510 10.524417 11.819331 42 H 9.270615 8.448119 10.383206 9.653473 10.557802 43 H 2.929506 4.299337 4.257941 5.300045 5.282924 44 H 9.812608 8.162099 10.524258 8.998170 10.153007 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279441 3.311496 0.000000 34 H 9.881277 2.593541 1.778255 0.000000 35 H 8.298014 3.058455 4.283619 4.731034 0.000000 36 H 10.024122 2.492617 4.743879 4.530635 1.775885 37 H 9.105301 2.474386 4.898078 4.856639 1.774421 38 H 8.656168 4.034877 2.572566 3.479094 3.481421 39 H 10.486852 4.306815 4.508514 4.617308 3.519991 40 H 13.918056 4.511801 6.141406 4.678097 6.462056 41 H 12.964684 5.797138 6.571476 6.157615 5.546162 42 H 11.838011 4.756408 3.632108 2.540628 6.742255 43 H 6.622846 5.156464 4.671869 5.293209 5.938651 44 H 11.138369 6.907503 4.774780 5.187892 7.120396 45 H 4.583638 6.828262 6.011973 7.076049 6.644575 46 H 4.597385 5.589708 4.282840 5.827185 3.960510 47 H 2.675785 8.947618 7.746415 9.088395 8.163718 48 H 2.675810 8.059885 6.517160 8.175288 6.187977 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979983 4.815648 0.000000 39 H 3.152208 4.691209 2.393736 0.000000 40 H 4.970871 6.179643 6.022950 4.948343 0.000000 41 H 4.520051 6.286698 4.733836 2.493972 4.298048 42 H 6.245998 7.042917 4.522097 5.254191 4.318606 43 H 6.830369 5.623669 6.644696 8.319348 9.355847 44 H 7.183411 8.308058 3.708461 4.557873 6.825099 45 H 7.949730 6.655222 7.500000 9.294443 11.201735 46 H 5.631387 5.100118 4.218991 5.944178 9.440420 47 H 9.706774 8.492948 8.835910 10.724540 13.291408 48 H 7.931978 7.348935 6.309253 8.009164 11.863822 41 42 43 44 45 41 H 0.000000 42 H 6.042041 0.000000 43 H 10.463759 7.606404 0.000000 44 H 5.539902 4.166540 9.360686 0.000000 45 H 11.637185 9.364439 2.295313 10.334833 0.000000 46 H 8.426019 7.827586 4.765943 7.323100 4.294904 47 H 13.175535 11.236760 4.714736 11.497061 2.454856 48 H 10.459978 10.014408 6.315976 8.904364 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833755 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9419471572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8998298608 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 4.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3447 3026. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000560 -0.000003455 -0.000002317 2 9 0.000000380 -0.000002237 -0.000000376 3 9 -0.000000297 0.000001997 0.000000480 4 8 -0.000000249 0.000001607 0.000000696 5 7 0.000000289 -0.000000787 0.000003103 6 7 0.000000091 -0.000000356 -0.000001637 7 7 -0.000000168 0.000000447 0.000004360 8 7 0.000000082 -0.000000614 0.000005713 9 7 -0.000000339 0.000001940 -0.000000538 10 6 -0.000000085 0.000000199 0.000000147 11 6 0.000000006 -0.000000369 -0.000001802 12 6 0.000000218 -0.000001190 0.000001567 13 6 -0.000000123 0.000000671 0.000000162 14 6 -0.000000256 0.000001160 -0.000003066 15 6 0.000000120 -0.000001285 -0.000001791 16 6 0.000000049 -0.000000574 -0.000000103 17 6 -0.000000288 0.000002368 0.000000736 18 6 0.000000233 -0.000001569 -0.000001790 19 6 0.000000170 -0.000000148 0.000000153 20 6 -0.000000510 0.000002849 0.000000651 21 6 0.000000572 -0.000001846 0.000004146 22 6 0.000000518 -0.000003218 -0.000002157 23 6 -0.000000367 0.000001578 0.000000272 24 6 0.000000127 -0.000000790 -0.000001536 25 6 0.000000167 0.000000575 0.000005382 26 6 0.000000247 -0.000001864 -0.000002024 27 6 -0.000000189 0.000000976 -0.000000794 28 6 0.000000179 -0.000001146 -0.000001776 29 6 -0.000000359 0.000001682 -0.000000533 30 6 -0.000000121 0.000000625 -0.000001018 31 6 -0.000000216 0.000001329 -0.000000795 32 1 0.000000185 -0.000001370 -0.000002174 33 1 0.000000277 -0.000001508 0.000001619 34 1 0.000000489 -0.000002541 0.000001058 35 1 -0.000000423 0.000002164 -0.000002720 36 1 -0.000000349 0.000001736 -0.000003027 37 1 -0.000000208 0.000000695 -0.000004416 38 1 -0.000000312 0.000001759 0.000001889 39 1 -0.000000597 0.000003347 0.000000763 40 1 0.000000166 -0.000001152 -0.000000205 41 1 -0.000000707 0.000004187 0.000000922 42 1 0.000000558 -0.000002825 0.000003737 43 1 0.000000705 -0.000004338 -0.000002320 44 1 -0.000000173 0.000001641 0.000006534 45 1 0.000000478 -0.000003144 -0.000002641 46 1 -0.000000309 0.000001707 -0.000000410 47 1 0.000000290 -0.000001904 -0.000002166 48 1 -0.000000515 0.000002991 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006534 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 0.000000570 RMS 0.000000126 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= 5.46D-12 DEPred=-3.13D-11 R=-1.74D-01 Trust test=-1.74D-01 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00100 0.00326 0.00371 0.00518 0.00628 Eigenvalues --- 0.00856 0.00964 0.01158 0.01499 0.01545 Eigenvalues --- 0.01734 0.01874 0.01959 0.02101 0.02107 Eigenvalues --- 0.02148 0.02163 0.02180 0.02200 0.02207 Eigenvalues --- 0.02212 0.02219 0.02235 0.02250 0.02263 Eigenvalues --- 0.02274 0.02286 0.02291 0.02321 0.02474 Eigenvalues --- 0.02515 0.02702 0.02940 0.03689 0.03931 Eigenvalues --- 0.04949 0.05167 0.05332 0.05568 0.05613 Eigenvalues --- 0.05698 0.06069 0.06487 0.06593 0.06975 Eigenvalues --- 0.07654 0.08390 0.08500 0.09317 0.12279 Eigenvalues --- 0.14645 0.14987 0.15360 0.15933 0.15979 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16010 Eigenvalues --- 0.16029 0.16105 0.16169 0.16431 0.17123 Eigenvalues --- 0.17607 0.19384 0.20836 0.21960 0.22251 Eigenvalues --- 0.22824 0.23133 0.23285 0.23814 0.23965 Eigenvalues --- 0.24345 0.24772 0.24852 0.25021 0.25196 Eigenvalues --- 0.25319 0.25883 0.26252 0.26593 0.27531 Eigenvalues --- 0.28535 0.29395 0.29769 0.30363 0.31957 Eigenvalues --- 0.32544 0.32663 0.33968 0.34501 0.34522 Eigenvalues --- 0.34589 0.34671 0.34739 0.34908 0.35082 Eigenvalues --- 0.35403 0.35490 0.35556 0.35592 0.35659 Eigenvalues --- 0.35739 0.35802 0.36028 0.36059 0.36235 Eigenvalues --- 0.36544 0.40580 0.41549 0.42107 0.42629 Eigenvalues --- 0.42982 0.43541 0.44230 0.45902 0.46272 Eigenvalues --- 0.46597 0.46832 0.47504 0.47820 0.47894 Eigenvalues --- 0.48096 0.49206 0.50113 0.50300 0.51936 Eigenvalues --- 0.52451 0.53550 0.55222 0.56389 0.61219 Eigenvalues --- 0.63916 0.65851 1.28695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-4.25410318D-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: 0.31918 0.68082 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003523 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 -0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 -0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 -0.00000 0.00000 2.19206 R16 2.94491 -0.00000 -0.00000 -0.00000 -0.00000 2.94491 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 2.84880 0.00000 -0.00000 0.00000 0.00000 2.84880 R21 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 -0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05791 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63406 -0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 -0.00000 -0.00000 -0.00000 2.61512 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 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0.00000 1.92756 A55 2.14144 0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21416 -0.00000 0.00000 0.00000 0.00000 2.21416 A57 1.92096 0.00000 -0.00000 0.00000 0.00000 1.92096 A58 2.11087 0.00000 0.00000 -0.00000 0.00000 2.11087 A59 2.25126 -0.00000 -0.00000 0.00000 -0.00000 2.25126 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08399 A62 2.13095 -0.00000 -0.00000 -0.00000 -0.00000 2.13095 A63 2.12093 0.00000 -0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 -0.00000 -0.00000 -0.00000 -0.00000 2.08475 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00264 -0.00000 -0.00000 -0.00000 -0.00000 2.00264 A67 2.12366 0.00000 0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 0.00000 0.00000 0.00000 0.00000 2.15687 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 -0.00000 -0.00000 0.00000 -0.00000 2.10180 A71 2.07407 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10749 -0.00000 -0.00000 -0.00000 -0.00000 2.10749 A73 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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 3.13449 D84 -0.00675 -0.00000 0.00000 0.00000 0.00000 -0.00675 D85 0.00302 -0.00000 0.00000 -0.00000 0.00000 0.00302 D86 -3.12333 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 -2.92634 0.00000 0.00002 -0.00001 0.00001 -2.92633 D90 0.21688 0.00000 0.00002 -0.00000 0.00001 0.21689 D91 0.22993 0.00000 0.00002 -0.00000 0.00002 0.22994 D92 -2.91004 0.00000 0.00002 -0.00000 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 -0.00121 -0.00000 -0.00000 0.00000 -0.00000 -0.00121 D96 3.14072 -0.00000 -0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00228 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D116 0.00044 -0.00000 -0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 -0.00000 -0.00000 0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 -0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.247673D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763092 -1.701550 2.596153 2 9 0 -3.549683 -0.999376 1.766653 3 9 0 -6.991906 -0.956764 -1.398802 4 8 0 -0.814841 0.236334 -1.265784 5 7 0 -2.118996 2.019097 0.700615 6 7 0 1.555721 -1.052766 0.249876 7 7 0 -1.848827 2.725711 -0.421685 8 7 0 -3.658550 3.572153 0.623573 9 7 0 8.632990 0.990657 -1.670347 10 6 0 -1.514115 -0.222432 -0.134681 11 6 0 -0.878746 -1.580953 0.288722 12 6 0 -1.367000 0.817473 1.003890 13 6 0 -2.998759 -0.433020 -0.467689 14 6 0 -0.818936 -2.561905 -0.886697 15 6 0 0.489449 -1.408540 0.897769 16 6 0 -3.943048 -0.805849 0.487423 17 6 0 -3.470923 -0.247693 -1.767040 18 6 0 2.658954 -0.984363 1.074867 19 6 0 -5.286159 -0.988121 0.208306 20 6 0 -4.810097 -0.419970 -2.100238 21 6 0 -3.203539 2.529764 1.300543 22 6 0 2.417497 -1.300547 2.383242 23 6 0 -5.695438 -0.787279 -1.100535 24 6 0 3.953990 -0.574002 0.498488 25 6 0 -2.799144 3.644558 -0.421978 26 6 0 5.152187 -0.726566 1.207378 27 6 0 3.990380 -0.016981 -0.785715 28 6 0 6.357592 -0.323779 0.655627 29 6 0 5.190394 0.387308 -1.349026 30 6 0 6.379621 0.236288 -0.627169 31 6 0 7.625802 0.653204 -1.204219 32 1 0 -1.530281 -1.997738 1.061546 33 1 0 -0.312822 1.081516 1.107245 34 1 0 -1.734925 0.429356 1.952526 35 1 0 -0.160244 -2.178878 -1.666884 36 1 0 -1.815066 -2.714638 -1.308707 37 1 0 -0.436426 -3.527149 -0.546858 38 1 0 -1.012611 1.183163 -1.366233 39 1 0 -2.758092 0.032934 -2.532520 40 1 0 -5.983072 -1.274390 0.985505 41 1 0 -5.164018 -0.273671 -3.113388 42 1 0 -3.612832 2.120653 2.212798 43 1 0 3.102403 -1.307388 3.218110 44 1 0 -2.866826 4.390529 -1.200586 45 1 0 5.152722 -1.174255 2.194900 46 1 0 3.064076 0.097118 -1.336016 47 1 0 7.280618 -0.446692 1.210507 48 1 0 5.210035 0.820253 -2.342692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447600 0.000000 3 F 8.755248 4.676625 0.000000 4 O 4.599981 4.266382 6.292639 0.000000 5 N 5.073727 3.506349 6.083466 2.957328 0.000000 6 N 2.560116 5.326219 8.705705 3.094927 4.810723 7 N 5.960714 4.643060 6.400519 2.824647 1.353460 8 N 7.159185 4.713529 5.975981 4.773263 2.188183 9 N 9.348064 12.813692 15.748129 9.486527 11.058225 10 C 3.851093 2.891755 5.669519 1.406714 2.467398 11 C 2.834503 3.107477 6.372447 2.392301 3.829913 12 C 3.663068 2.940553 6.368706 2.407078 1.449612 13 C 5.014760 2.369928 4.133582 2.419605 2.855135 14 C 3.920875 4.115670 6.398773 2.823803 5.019491 15 C 1.745062 4.151742 7.838942 3.014589 4.311792 16 C 5.234193 1.352264 3.588336 3.734375 3.369412 17 C 6.251242 3.613616 3.610499 2.745962 3.613222 18 C 2.534357 6.247077 9.962877 4.363027 5.655939 19 C 6.542494 2.333222 2.343790 4.864660 4.395072 20 C 7.399930 4.108187 2.353817 4.133898 4.586486 21 C 5.942793 3.576577 5.813267 4.189479 1.340496 22 C 1.715573 6.006506 10.146867 5.111301 5.867796 23 C 7.497599 3.587481 1.341089 4.989520 4.889870 24 C 3.981632 7.621961 11.115704 5.148889 6.606525 25 C 7.097853 5.188405 6.301238 4.033046 2.089245 26 C 4.705682 8.724090 12.422728 6.530630 7.788810 27 C 4.968923 8.020738 11.039461 4.835782 6.609029 28 C 6.079665 9.992243 13.521482 7.446432 8.794523 29 C 6.287191 9.381860 12.256323 6.007710 7.764724 30 C 6.759469 10.288262 13.446804 7.222750 8.784527 31 C 8.190512 11.681120 14.707388 8.451156 10.022731 32 H 2.775303 2.360484 6.079991 3.304451 4.075760 33 H 3.334651 3.904126 7.419233 2.568584 2.075251 34 H 3.345908 2.317147 6.386594 3.352809 2.059628 35 H 4.387924 4.966760 6.945289 2.534291 5.202380 36 H 4.787606 3.925412 5.467898 3.116172 5.151504 37 H 3.827554 4.629724 7.092744 3.850176 5.928581 38 H 5.212983 4.584233 6.350773 0.972465 2.488923 39 H 6.458363 4.491678 4.493329 2.328564 3.847915 40 H 6.948912 2.570449 2.608362 5.836197 5.085204 41 H 8.352743 5.191101 2.597614 4.752797 5.392177 42 H 5.822792 3.152398 5.825143 4.845611 2.128041 43 H 2.452463 6.815559 11.105580 6.150869 6.683284 44 H 8.043939 6.190467 6.756413 4.633813 3.130097 45 H 4.439358 8.714690 12.667044 7.041158 8.081353 46 H 4.898131 7.387195 10.111250 3.882050 5.891188 47 H 6.780327 10.858645 14.518045 8.493233 9.731025 48 H 7.108233 9.845325 12.366733 6.148156 8.025810 6 7 8 9 10 6 N 0.000000 7 N 5.130189 0.000000 8 N 6.979839 2.254800 0.000000 9 N 7.612527 10.697573 12.767464 0.000000 10 C 3.203316 2.980931 4.424073 10.334098 0.000000 11 C 2.491409 4.471364 5.864634 10.046106 1.558378 12 C 3.550863 2.430185 3.603346 10.352842 1.548996 13 C 4.652126 3.361851 4.203283 11.780103 1.536037 14 C 3.034517 5.407013 6.926109 10.127868 2.553808 15 C 1.297412 4.929557 6.487556 8.869534 2.546973 16 C 5.509434 4.205253 4.389348 12.885656 2.574316 17 C 5.475696 3.644491 4.510151 12.167480 2.548398 18 C 1.379280 6.026974 7.802331 6.864838 4.411128 19 C 6.842312 5.099479 4.859800 14.184062 3.864225 20 C 6.815212 4.634864 4.968124 13.523729 3.842647 21 C 6.048883 2.199934 1.323592 12.300343 3.533922 22 C 2.314152 6.502299 7.984859 7.766180 4.791642 23 C 7.380610 5.253413 5.111370 14.449553 4.328439 24 C 2.458194 6.738510 8.669314 5.389345 5.515857 25 C 6.440582 1.321886 1.355359 11.802343 4.085028 26 C 3.736011 7.974100 9.820840 4.831785 6.818713 27 C 2.841279 6.461519 8.565869 4.832363 5.546668 28 C 4.873810 8.820732 10.747205 3.509321 7.911930 29 C 4.223878 7.475208 9.609276 3.509807 6.840823 30 C 5.069603 8.599234 10.651630 2.595181 7.922376 31 C 6.470750 9.730172 11.798207 1.159990 9.243849 32 H 3.327941 4.961091 5.978714 10.940102 2.140778 33 H 2.963393 2.720352 4.198940 9.367541 2.164662 34 H 3.990495 3.305012 3.917093 10.996996 2.197730 35 H 2.808315 5.334495 7.110464 9.347027 2.829894 36 H 4.068563 5.512290 6.830510 11.091522 2.771281 37 H 3.275058 6.411615 7.883659 10.194464 3.500352 38 H 3.769286 1.992708 4.082597 9.652313 1.934922 39 H 5.246852 3.540259 4.826781 11.463739 2.713360 40 H 7.577841 5.922244 5.387334 15.027084 4.725781 41 H 7.554696 5.218434 5.569711 13.929763 4.711381 42 H 6.374762 3.227741 2.152807 12.896351 3.924961 43 H 3.356706 7.350421 8.732241 7.730809 5.807803 44 H 7.161859 2.101101 2.150378 12.001065 4.923960 45 H 4.091002 8.430774 10.130941 5.633759 7.125983 46 H 2.472331 5.646425 7.817260 5.650043 4.743959 47 H 5.836487 9.801784 11.668804 3.492020 8.899840 48 H 4.856297 7.559668 9.747998 3.492521 7.153789 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526730 2.528224 0.000000 14 C 1.532140 3.910868 3.075605 0.000000 15 C 1.507521 2.900482 3.870880 2.495283 0.000000 16 C 3.167051 3.088355 1.393887 3.838230 4.492065 17 C 3.566948 3.638561 1.394847 3.628169 4.912567 18 C 3.672774 4.411344 5.890092 4.293261 2.217667 19 C 4.447832 4.387817 2.448939 4.861266 5.831788 20 C 4.744527 4.798103 2.438510 4.689342 6.168509 21 C 4.829745 2.528403 3.456396 6.032863 5.413929 22 C 3.915463 4.550937 6.181928 4.770536 2.436321 23 C 5.075478 5.073382 2.792502 5.193774 6.529319 24 C 4.940981 5.523094 7.020976 5.352693 3.585935 25 C 5.612396 3.475133 4.082717 6.531261 6.171741 26 C 6.160037 6.702631 8.326460 6.588469 4.722507 27 C 5.225784 5.709687 7.008730 5.442092 4.126388 28 C 7.353890 7.816205 9.424176 7.674016 5.972474 29 C 6.587164 6.980019 8.277193 6.709967 5.511084 30 C 7.538243 7.937775 9.403586 7.727643 6.302779 31 C 8.918950 9.261383 10.705310 9.041645 7.719889 32 H 1.093373 2.820531 2.635020 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184073 2.624481 34 H 2.746384 1.088996 2.863286 4.224672 3.072167 35 H 2.167523 4.191350 3.541647 1.090540 2.755534 36 H 2.171110 4.245548 2.704481 1.092564 3.447494 37 H 2.163683 4.706010 4.018141 1.092475 2.726297 38 H 3.224459 2.424213 2.713709 3.780608 3.754839 39 H 3.754461 3.880314 2.130390 3.633490 4.938750 40 H 5.160778 5.067973 3.424295 5.641909 6.474505 41 H 5.625557 5.706131 3.422494 5.392022 7.024172 42 H 4.987903 2.864175 3.752778 6.272086 5.568951 43 H 4.950323 5.421565 7.181492 5.813790 3.495962 44 H 6.467541 4.458242 4.880693 7.254565 7.021173 45 H 6.338574 6.920423 8.607291 6.861670 4.845984 46 H 4.582744 5.062460 6.147602 4.727586 3.726326 47 H 8.289238 8.741973 10.415475 8.629900 6.866072 48 H 7.054317 7.379499 8.512968 7.064517 6.144269 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630490 6.796655 0.000000 19 C 1.383863 2.783039 7.992232 0.000000 20 C 2.756205 1.390715 8.135512 2.424625 0.000000 21 C 3.512030 4.146786 6.838775 4.231526 4.779882 22 C 6.655477 7.280579 1.367523 8.010884 8.550738 23 C 2.364916 2.384082 8.635224 1.385969 1.384973 24 C 7.900449 7.769712 1.475712 9.253975 9.142556 25 C 4.684192 4.172542 7.311518 5.295680 4.835378 26 C 9.124029 9.134249 2.510025 10.489310 10.501496 27 C 8.073567 7.529095 2.484006 9.380052 8.907232 28 C 10.313286 10.122985 3.780483 11.671264 11.503101 29 C 9.392334 8.694618 3.763632 10.680602 10.061105 30 C 10.434839 9.928079 4.269693 11.759576 11.305326 31 C 11.782563 11.147452 5.704861 13.092285 12.514238 32 H 2.751665 3.850928 4.310081 3.981704 4.821143 33 H 4.138220 4.472350 3.619442 5.461279 5.724324 34 H 2.923707 4.160199 4.698410 4.202715 5.157803 35 H 4.564631 3.834071 4.109981 5.586524 4.990259 36 H 3.376072 3.006284 5.356504 4.163012 3.855156 37 H 4.557588 4.631614 4.321705 5.526015 5.585387 38 H 3.997458 2.872507 4.912996 5.045480 4.186848 39 H 3.350781 1.082977 6.587300 3.865980 2.145394 40 H 2.151584 3.865424 8.647354 1.082440 3.409943 41 H 3.839248 2.163307 8.901992 3.399854 1.083114 42 H 3.413264 4.633392 7.090227 4.059864 5.146891 43 H 7.572752 8.317650 2.212348 8.917894 9.574968 44 H 5.568660 4.711572 8.037499 6.063665 5.265603 45 H 9.261978 9.535342 2.740330 10.627862 10.875427 46 H 7.296579 6.558269 2.673215 8.560905 7.928052 47 H 11.252668 11.158003 4.654811 12.618298 12.535834 48 H 9.717648 8.765324 4.630805 10.952073 10.099504 21 22 23 24 25 21 C 0.000000 22 C 6.887638 0.000000 23 C 4.793487 8.844199 0.000000 24 C 7.842632 2.537908 9.783344 0.000000 25 C 2.091263 7.716001 5.337615 8.015506 0.000000 26 C 8.968306 3.031607 11.090586 1.400527 9.218742 27 C 7.911438 3.763481 9.721499 1.400276 7.722488 28 C 9.998692 4.411698 12.189113 2.421695 10.037667 29 C 9.059163 4.946477 10.951837 2.422007 8.677662 30 C 10.040571 5.207962 12.127605 2.794165 9.793270 31 C 11.272530 6.619174 13.399298 4.229356 10.873804 32 H 4.832720 4.221126 4.846477 5.693970 5.970458 33 H 3.238986 3.841489 6.110584 4.617035 3.884521 34 H 2.644546 4.518925 5.146556 5.956904 4.136226 35 H 6.343389 4.880546 5.735475 4.918474 6.513525 36 H 6.019950 5.791781 4.337664 6.413290 6.495696 37 H 6.910572 4.657050 5.955724 5.393476 7.551915 38 H 3.704753 5.656237 5.087446 5.588554 3.184617 39 H 4.596189 7.261515 3.369174 7.389684 4.183288 40 H 4.721932 8.516097 2.161382 9.973612 6.026148 41 H 5.584400 9.420551 2.144243 9.811927 5.309316 42 H 1.080325 6.935310 4.875602 8.213210 3.150623 43 H 7.626645 1.079884 9.814439 2.942686 8.520580 44 H 3.135517 8.553141 5.900911 8.605635 1.080409 45 H 9.184047 2.744609 11.344259 2.162193 9.659254 46 H 7.221648 4.025470 8.807195 2.146568 6.913548 47 H 10.898851 5.074872 13.184648 3.404355 11.000225 48 H 9.326511 5.884770 11.093081 3.404982 8.707054 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149266 8.073751 7.527734 8.391018 33 H 5.757214 4.827789 6.831782 6.066348 6.965012 34 H 7.023084 6.362099 8.230309 7.672161 8.516922 35 H 6.212287 4.762136 7.163633 5.942699 7.048679 36 H 7.669793 6.422934 8.738831 7.661604 8.736438 37 H 6.492549 5.654640 7.606986 6.901272 7.786424 38 H 6.948041 5.177574 7.789652 6.253875 7.489184 39 H 8.782721 6.971061 9.663706 8.043921 9.336461 40 H 11.150934 10.207255 12.381619 11.535061 12.558624 41 H 11.193668 9.449178 12.122520 10.524434 11.819346 42 H 9.270549 8.448041 10.383130 9.653386 10.557716 43 H 2.929507 4.299334 4.257941 5.300041 5.282922 44 H 9.812620 8.162079 10.524263 8.998144 10.152995 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797706 0.000000 33 H 8.279376 3.311510 0.000000 34 H 9.881212 2.593551 1.778255 0.000000 35 H 8.298028 3.058455 4.283602 4.731029 0.000000 36 H 10.024135 2.492619 4.743875 4.530646 1.775885 37 H 9.105328 2.474385 4.898074 4.856640 1.774421 38 H 8.656170 4.034876 2.572572 3.479098 3.481414 39 H 10.486867 4.306792 4.508520 4.617321 3.519979 40 H 13.918045 4.511802 6.141404 4.678102 6.462089 41 H 12.964703 5.797113 6.571482 6.157630 5.546164 42 H 11.837919 4.756421 3.632096 2.540623 6.742275 43 H 6.622843 5.156464 4.671872 5.293177 5.938648 44 H 11.138351 6.907499 4.774786 5.187891 7.120402 45 H 4.583639 6.828261 6.011961 7.076015 6.644566 46 H 4.597385 5.589709 4.282756 5.827117 3.960539 47 H 2.675785 8.947619 7.746381 9.088348 8.163717 48 H 2.675810 8.059887 6.517075 8.175216 6.188004 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979962 4.815642 0.000000 39 H 3.152168 4.691181 2.393732 0.000000 40 H 4.970915 6.179672 6.022933 4.948342 0.000000 41 H 4.520029 6.286678 4.733825 2.493972 4.298048 42 H 6.246038 7.042935 4.522113 5.254255 4.318634 43 H 6.830369 5.623668 6.644727 8.319352 9.355826 44 H 7.183403 8.308058 3.708470 4.557905 6.825049 45 H 7.949725 6.655218 7.500028 9.294449 11.201722 46 H 5.631407 5.100157 4.218978 5.944188 9.440412 47 H 9.706776 8.492957 8.835930 10.724551 13.291395 48 H 7.932000 7.348976 6.309239 8.009179 11.863813 41 42 43 44 45 41 H 0.000000 42 H 6.042121 0.000000 43 H 10.463755 7.606346 0.000000 44 H 5.539916 4.166540 9.360707 0.000000 45 H 11.637186 9.364383 2.295319 10.334858 0.000000 46 H 8.426035 7.827507 4.765939 7.323067 4.294904 47 H 13.175544 11.236686 4.714737 11.497073 2.454856 48 H 10.460000 10.014315 6.315971 8.904322 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833755 0.0627199 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9427000862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9005828022 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.55D-15 for 978. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3013 2439. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 978. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3610 233. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000509 -0.000003435 -0.000002309 2 9 0.000000350 -0.000002264 -0.000000435 3 9 -0.000000522 0.000001990 0.000000378 4 8 -0.000000315 0.000001730 0.000000370 5 7 0.000000059 -0.000000808 0.000003411 6 7 -0.000000104 -0.000000471 -0.000001615 7 7 0.000000174 0.000000668 0.000004196 8 7 0.000000100 -0.000000712 0.000005556 9 7 -0.000000358 0.000001905 -0.000000576 10 6 -0.000000054 0.000000197 0.000000395 11 6 0.000000115 -0.000000456 -0.000001647 12 6 0.000000229 -0.000001298 0.000001382 13 6 -0.000000196 0.000000572 0.000000321 14 6 -0.000000303 0.000001138 -0.000003050 15 6 0.000000222 -0.000001161 -0.000001908 16 6 0.000000344 -0.000000507 -0.000000090 17 6 -0.000000523 0.000002396 0.000000455 18 6 0.000000261 -0.000001438 -0.000001714 19 6 -0.000000244 -0.000000186 -0.000000166 20 6 -0.000000390 0.000002884 0.000000621 21 6 0.000000541 -0.000001883 0.000004125 22 6 0.000000540 -0.000003269 -0.000002095 23 6 -0.000000008 0.000001528 0.000000689 24 6 0.000000092 -0.000000809 -0.000001544 25 6 0.000000038 0.000000530 0.000005540 26 6 0.000000325 -0.000001742 -0.000001992 27 6 -0.000000195 0.000000901 -0.000000850 28 6 0.000000138 -0.000001073 -0.000001773 29 6 -0.000000229 0.000001593 -0.000000543 30 6 -0.000000126 0.000000602 -0.000001042 31 6 -0.000000251 0.000001359 -0.000000732 32 1 0.000000258 -0.000001410 -0.000002167 33 1 0.000000269 -0.000001471 0.000001603 34 1 0.000000467 -0.000002541 0.000001047 35 1 -0.000000451 0.000002147 -0.000002686 36 1 -0.000000386 0.000001738 -0.000003039 37 1 -0.000000227 0.000000690 -0.000004413 38 1 -0.000000168 0.000001835 0.000001907 39 1 -0.000000525 0.000003410 0.000000852 40 1 0.000000251 -0.000001183 -0.000000155 41 1 -0.000000741 0.000004213 0.000000940 42 1 0.000000512 -0.000002821 0.000003724 43 1 0.000000741 -0.000004365 -0.000002321 44 1 -0.000000141 0.000001648 0.000006535 45 1 0.000000467 -0.000003061 -0.000002596 46 1 -0.000000285 0.000001636 -0.000000463 47 1 0.000000257 -0.000001826 -0.000002122 48 1 -0.000000517 0.000002881 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006535 RMS 0.000001803 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 0.000000062 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= 5.46D-11 DEPred=-4.25D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00180 0.00267 0.00325 0.00499 0.00612 Eigenvalues --- 0.00870 0.00913 0.01158 0.01465 0.01492 Eigenvalues --- 0.01734 0.01871 0.01954 0.02082 0.02102 Eigenvalues --- 0.02148 0.02162 0.02168 0.02195 0.02207 Eigenvalues --- 0.02210 0.02219 0.02231 0.02248 0.02260 Eigenvalues --- 0.02273 0.02279 0.02289 0.02322 0.02475 Eigenvalues --- 0.02515 0.02661 0.02825 0.03511 0.03939 Eigenvalues --- 0.04957 0.05205 0.05293 0.05560 0.05611 Eigenvalues --- 0.05696 0.05984 0.06474 0.06549 0.07001 Eigenvalues --- 0.07673 0.08174 0.08543 0.09310 0.12298 Eigenvalues --- 0.14163 0.15076 0.15551 0.15916 0.15998 Eigenvalues --- 0.16001 0.16004 0.16004 0.16007 0.16019 Eigenvalues --- 0.16028 0.16104 0.16162 0.16387 0.17125 Eigenvalues --- 0.17367 0.19366 0.20726 0.21939 0.22149 Eigenvalues --- 0.22734 0.22878 0.23317 0.23903 0.24115 Eigenvalues --- 0.24173 0.24775 0.24840 0.25024 0.25204 Eigenvalues --- 0.25424 0.25840 0.26346 0.26623 0.27234 Eigenvalues --- 0.28684 0.29011 0.29760 0.30490 0.31887 Eigenvalues --- 0.32391 0.32636 0.33570 0.34508 0.34523 Eigenvalues --- 0.34590 0.34666 0.34854 0.34951 0.35094 Eigenvalues --- 0.35426 0.35488 0.35563 0.35575 0.35642 Eigenvalues --- 0.35721 0.35813 0.36041 0.36058 0.36215 Eigenvalues --- 0.36542 0.40408 0.41629 0.42102 0.42586 Eigenvalues --- 0.42893 0.43556 0.44191 0.45725 0.46378 Eigenvalues --- 0.46629 0.46854 0.47581 0.47786 0.47903 Eigenvalues --- 0.47983 0.49133 0.49760 0.50274 0.52066 Eigenvalues --- 0.52459 0.53528 0.55215 0.56445 0.61321 Eigenvalues --- 0.64172 0.65471 1.28966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-9.41665988D-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: 0.80523 0.19477 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003549 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 -0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 -0.00000 -0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63406 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 0.00000 0.00000 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 -0.00000 0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 0.00000 -0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 -0.00000 0.00000 0.00000 2.64436 R50 2.04859 0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 -0.00000 -0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87495 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 -0.00000 0.00000 0.00000 1.79218 A8 1.79123 -0.00000 -0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 -0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91076 -0.00000 0.00000 -0.00000 -0.00000 1.91076 A14 1.92111 -0.00000 -0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 -0.00000 0.00000 0.00000 1.94509 A16 1.96070 0.00000 -0.00000 0.00000 0.00000 1.96070 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 -0.00000 -0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 -0.00000 -0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 -0.00000 -0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 -0.00000 -0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 -0.00000 -0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 -0.00000 0.00000 0.00000 2.14469 A28 2.10705 0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 0.00000 -0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 -0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91847 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 0.00000 -0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 -0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 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-3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 0.00000 -0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 -0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.325162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763104 -1.701519 2.596172 2 9 0 -3.549692 -0.999419 1.766643 3 9 0 -6.991890 -0.956792 -1.398840 4 8 0 -0.814836 0.236355 -1.265755 5 7 0 -2.119018 2.019106 0.700631 6 7 0 1.555725 -1.052751 0.249887 7 7 0 -1.848808 2.725739 -0.421649 8 7 0 -3.658599 3.572133 0.623530 9 7 0 8.632998 0.990604 -1.670390 10 6 0 -1.514118 -0.222418 -0.134660 11 6 0 -0.878743 -1.580936 0.288747 12 6 0 -1.367024 0.817484 1.003916 13 6 0 -2.998757 -0.433017 -0.467684 14 6 0 -0.818934 -2.561892 -0.886667 15 6 0 0.489454 -1.408517 0.897787 16 6 0 -3.943049 -0.805875 0.487413 17 6 0 -3.470912 -0.247671 -1.767035 18 6 0 2.658962 -0.984348 1.074873 19 6 0 -5.286156 -0.988159 0.208281 20 6 0 -4.810081 -0.419957 -2.100247 21 6 0 -3.203601 2.529744 1.300510 22 6 0 2.417509 -1.300524 2.383250 23 6 0 -5.695426 -0.787296 -1.100559 24 6 0 3.953997 -0.573998 0.498485 25 6 0 -2.799143 3.644567 -0.421979 26 6 0 5.152200 -0.726589 1.207359 27 6 0 3.990381 -0.016964 -0.785712 28 6 0 6.357606 -0.323815 0.655598 29 6 0 5.190395 0.387313 -1.349033 30 6 0 6.379628 0.236265 -0.627192 31 6 0 7.625809 0.653165 -1.204253 32 1 0 -1.530274 -1.997720 1.061575 33 1 0 -0.312849 1.081532 1.107289 34 1 0 -1.734963 0.429362 1.952545 35 1 0 -0.160250 -2.178865 -1.666862 36 1 0 -1.815066 -2.714635 -1.308670 37 1 0 -0.436414 -3.527133 -0.546827 38 1 0 -1.012590 1.183188 -1.366193 39 1 0 -2.758078 0.032981 -2.532504 40 1 0 -5.983071 -1.274450 0.985470 41 1 0 -5.163996 -0.273643 -3.113397 42 1 0 -3.612931 2.120614 2.212740 43 1 0 3.102420 -1.307363 3.218116 44 1 0 -2.866799 4.390547 -1.200581 45 1 0 5.152740 -1.174289 2.194876 46 1 0 3.064072 0.097156 -1.336001 47 1 0 7.280636 -0.446750 1.210466 48 1 0 5.210031 0.820268 -2.342695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447614 0.000000 3 F 8.755265 4.676626 0.000000 4 O 4.599971 4.266382 6.292639 0.000000 5 N 5.073732 3.506381 6.083472 2.957324 0.000000 6 N 2.560117 5.326225 8.705701 3.094920 4.810739 7 N 5.960699 4.643106 6.400564 2.824650 1.353460 8 N 7.159202 4.713561 5.975949 4.773237 2.188183 9 N 9.348064 12.813716 15.748117 9.486527 11.058273 10 C 3.851093 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107461 6.372447 2.392302 3.829913 12 C 3.663072 2.940566 6.368706 2.407079 1.449611 13 C 5.014768 2.369928 4.133583 2.419604 2.855137 14 C 3.920874 4.115631 6.398754 2.823812 5.019490 15 C 1.745063 4.151744 7.838945 3.014580 4.311797 16 C 5.234206 1.352264 3.588337 3.734375 3.369432 17 C 6.251251 3.613615 3.610499 2.745961 3.613208 18 C 2.534357 6.247093 9.962880 4.363019 5.655960 19 C 6.542511 2.333222 2.343790 4.864660 4.395090 20 C 7.399942 4.108187 2.353817 4.133897 4.586477 21 C 5.942817 3.576598 5.813222 4.189457 1.340495 22 C 1.715573 6.006527 10.146879 5.111291 5.867813 23 C 7.497615 3.587480 1.341089 4.989520 4.889875 24 C 3.981632 7.621979 11.115702 5.148883 6.606555 25 C 7.097850 5.188449 6.301261 4.033031 2.089245 26 C 4.705683 8.724114 12.422729 6.530626 7.788852 27 C 4.968922 8.020751 11.039452 4.835776 6.609051 28 C 6.079666 9.992268 13.521480 7.446430 8.794569 29 C 6.287190 9.381876 12.256311 6.007705 7.764753 30 C 6.759469 10.288283 13.446796 7.222748 8.784567 31 C 8.190512 11.681143 14.707378 8.451155 10.022776 32 H 2.775303 2.360461 6.080002 3.304453 4.075757 33 H 3.334639 3.904133 7.419234 2.568590 2.075250 34 H 3.345930 2.317158 6.386587 3.352811 2.059629 35 H 4.387927 4.966726 6.945257 2.534297 5.202380 36 H 4.787604 3.925359 5.467874 3.116191 5.151503 37 H 3.827552 4.629685 7.092732 3.850182 5.928581 38 H 5.212960 4.584247 6.350796 0.972465 2.488915 39 H 6.458368 4.491677 4.493329 2.328562 3.847889 40 H 6.948930 2.570448 2.608363 5.836197 5.085229 41 H 8.352755 5.191100 2.597614 4.752796 5.392161 42 H 5.822835 3.152397 5.825058 4.845585 2.128040 43 H 2.452463 6.815585 11.105597 6.150859 6.683303 44 H 8.043929 6.190516 6.756457 4.633800 3.130098 45 H 4.439359 8.714717 12.667049 7.041154 8.081398 46 H 4.898129 7.387202 10.111238 3.882041 5.891195 47 H 6.780328 10.858674 14.518045 8.493231 9.731077 48 H 7.108232 9.845337 12.366716 6.148152 8.025833 6 7 8 9 10 6 N 0.000000 7 N 5.130184 0.000000 8 N 6.979851 2.254800 0.000000 9 N 7.612526 10.697584 12.767525 0.000000 10 C 3.203320 2.980941 4.424056 10.334110 0.000000 11 C 2.491409 4.471368 5.864622 10.046106 1.558379 12 C 3.550887 2.430183 3.603345 10.352889 1.548996 13 C 4.652126 3.361880 4.203256 11.780106 1.536037 14 C 3.034513 5.407026 6.926085 10.127856 2.553808 15 C 1.297412 4.929549 6.487560 8.869533 2.546974 16 C 5.509435 4.205298 4.389349 12.885666 2.574316 17 C 5.475693 3.644510 4.510092 12.167469 2.548398 18 C 1.379280 6.026965 7.802359 6.864838 4.411134 19 C 6.842312 5.099530 4.859798 14.184067 3.864226 20 C 6.815207 4.634893 4.968063 13.523713 3.842646 21 C 6.048906 2.199934 1.323593 12.300418 3.533902 22 C 2.314152 6.502285 7.984891 7.766181 4.791646 23 C 7.380607 5.253456 5.111337 14.449545 4.328439 24 C 2.458194 6.738506 8.669351 5.389345 5.515865 25 C 6.440580 1.321886 1.355360 11.802368 4.085024 26 C 3.736009 7.974105 9.820898 4.831785 6.818724 27 C 2.841280 6.461509 8.565890 4.832363 5.546674 28 C 4.873808 8.820741 10.747269 3.509320 7.911941 29 C 4.223879 7.475203 9.609306 3.509807 6.840830 30 C 5.069603 8.599238 10.651681 2.595181 7.922386 31 C 6.470750 9.730180 11.798264 1.159990 9.243860 32 H 3.327941 4.961096 5.978705 10.940101 2.140779 33 H 2.963422 2.720337 4.198947 9.367601 2.164663 34 H 3.990529 3.305011 3.917099 10.997056 2.197729 35 H 2.808315 5.334503 7.110437 9.347019 2.829891 36 H 4.068562 5.512315 6.830480 11.091514 2.771284 37 H 3.275048 6.411624 7.883640 10.194438 3.500352 38 H 3.769268 1.992708 4.082574 9.652305 1.934925 39 H 5.246847 3.540258 4.826705 11.463721 2.713360 40 H 7.577841 5.922299 5.387350 15.027093 4.725781 41 H 7.554690 5.218455 5.569635 13.929738 4.711381 42 H 6.374797 3.227741 2.152808 12.896449 3.924934 43 H 3.356706 7.350405 8.732281 7.730810 5.807808 44 H 7.161848 2.101101 2.150378 12.001069 4.923960 45 H 4.090999 8.430782 10.131008 5.633759 7.125993 46 H 2.472335 5.646404 7.817258 5.650044 4.743961 47 H 5.836485 9.801797 11.668880 3.492019 8.899853 48 H 4.856298 7.559659 9.748017 3.492522 7.153795 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526730 2.528223 0.000000 14 C 1.532140 3.910869 3.075595 0.000000 15 C 1.507521 2.900492 3.870881 2.495282 0.000000 16 C 3.167043 3.088361 1.393887 3.838201 4.492067 17 C 3.566957 3.638554 1.394848 3.628175 4.912570 18 C 3.672774 4.411371 5.890096 4.293257 2.217667 19 C 4.447825 4.387821 2.448940 4.861236 5.831791 20 C 4.744532 4.798097 2.438510 4.689341 6.168511 21 C 4.829733 2.528403 3.456360 6.032839 5.413940 22 C 3.915463 4.550957 6.181935 4.770532 2.436321 23 C 5.075477 5.073381 2.792503 5.193757 6.529321 24 C 4.940981 5.523129 7.020979 5.352686 3.585934 25 C 5.612392 3.475132 4.082723 6.531256 6.171735 26 C 6.160034 6.702673 8.326466 6.588454 4.722506 27 C 5.225786 5.709717 7.008730 5.442093 4.126389 28 C 7.353888 7.816252 9.424182 7.674001 5.972473 29 C 6.587166 6.980054 8.277193 6.709965 5.511085 30 C 7.538243 7.937818 9.403589 7.727633 6.302779 31 C 8.918950 9.261429 10.705313 9.041634 7.719888 32 H 1.093373 2.820523 2.635027 2.149405 2.110281 33 H 2.842354 1.091646 3.462440 4.184080 2.624486 34 H 2.746385 1.088996 2.863281 4.224670 3.072189 35 H 2.167523 4.191356 3.541628 1.090540 2.755536 36 H 2.171110 4.245546 2.704471 1.092564 3.447493 37 H 2.163682 4.706010 4.018135 1.092475 2.726293 38 H 3.224457 2.424207 2.713724 3.780619 3.754821 39 H 3.754475 3.880302 2.130390 3.633514 4.938752 40 H 5.160768 5.067980 3.424295 5.641871 6.474507 41 H 5.625566 5.706122 3.422494 5.392029 7.024175 42 H 4.987886 2.864176 3.752720 6.272050 5.568970 43 H 4.950323 5.421585 7.181501 5.813786 3.495962 44 H 6.467539 4.458241 4.880709 7.254564 7.021163 45 H 6.338570 6.920467 8.607299 6.861650 4.845982 46 H 4.582749 5.062479 6.147597 4.727598 3.726328 47 H 8.289234 8.742023 10.415483 8.629880 6.866070 48 H 7.054319 7.379530 8.512965 7.064520 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370030 0.000000 18 C 6.630499 6.796653 0.000000 19 C 1.383864 2.783039 7.992240 0.000000 20 C 2.756205 1.390714 8.135511 2.424625 0.000000 21 C 3.512017 4.146725 6.838816 4.231506 4.779818 22 C 6.655492 7.280582 1.367523 8.010900 8.550743 23 C 2.364915 2.384082 8.635226 1.385969 1.384973 24 C 7.900457 7.769707 1.475712 9.253982 9.142549 25 C 4.684223 4.172526 7.311520 5.295717 4.835371 26 C 9.124043 9.134246 2.510025 10.489321 10.501492 27 C 8.073571 7.529085 2.484006 9.380053 8.907219 28 C 10.313300 10.122979 3.780484 11.671274 11.503093 29 C 9.392339 8.694606 3.763632 10.680602 10.061090 30 C 10.434848 9.928070 4.269692 11.759581 11.305313 31 C 11.782572 11.147442 5.704861 13.092290 12.514223 32 H 2.751661 3.850946 4.310081 3.981705 4.821161 33 H 4.138224 4.472346 3.619471 5.461283 5.724321 34 H 2.923708 4.160189 4.698453 4.202713 5.157792 35 H 4.564599 3.834061 4.109981 5.586488 4.990241 36 H 3.376032 3.006299 5.356501 4.162971 3.855160 37 H 4.557563 4.631625 4.321692 5.525990 5.585393 38 H 3.997476 2.872522 4.912974 5.045501 4.186866 39 H 3.350781 1.082977 6.587295 3.865980 2.145394 40 H 2.151584 3.865424 8.647363 1.082440 3.409944 41 H 3.839247 2.163307 8.901988 3.399854 1.083114 42 H 3.413219 4.633309 7.090288 4.059803 5.146797 43 H 7.572771 8.317655 2.212348 8.917915 9.574975 44 H 5.568701 4.711569 8.037488 6.063716 5.265614 45 H 9.261994 9.535341 2.740330 10.627876 10.875427 46 H 7.296578 6.558256 2.673215 8.560901 7.928037 47 H 11.252683 11.157999 4.654811 12.618310 12.535828 48 H 9.717650 8.765309 4.630805 10.952069 10.099484 21 22 23 24 25 21 C 0.000000 22 C 6.887682 0.000000 23 C 4.793441 8.844210 0.000000 24 C 7.842683 2.537908 9.783343 0.000000 25 C 2.091264 7.716002 5.337635 8.015513 0.000000 26 C 8.968378 3.031609 11.090589 1.400527 9.218763 27 C 7.911475 3.763479 9.721492 1.400276 7.722483 28 C 9.998770 4.411701 12.189113 2.421695 10.037692 29 C 9.059209 4.946476 10.951828 2.422008 8.677664 30 C 10.040636 5.207962 12.127600 2.794165 9.793287 31 C 11.272601 6.619175 13.399291 4.229356 10.873825 32 H 4.832706 4.221126 4.846487 5.693969 5.970458 33 H 3.238997 3.841500 6.110584 4.617077 3.884516 34 H 2.644552 4.518964 5.146549 5.956953 4.136228 35 H 6.343365 4.880547 5.735445 4.918472 6.513513 36 H 6.019914 5.791777 4.337642 6.413286 6.495697 37 H 6.910553 4.657040 5.955713 5.393459 7.551911 38 H 3.704733 5.656212 5.087467 5.588534 3.184603 39 H 4.596119 7.261513 3.369174 7.389673 4.183247 40 H 4.721927 8.516115 2.161383 9.973621 6.026197 41 H 5.584326 9.420554 2.144243 9.811917 5.309297 42 H 1.080325 6.935378 4.875518 8.213283 3.150623 43 H 7.626698 1.079884 9.814454 2.942686 8.520584 44 H 3.135518 8.553131 5.900948 8.605626 1.080409 45 H 9.184127 2.744614 11.344265 2.162192 9.659283 46 H 7.221662 4.025467 8.807184 2.146568 6.913527 47 H 10.898938 5.074875 13.184650 3.404355 11.000259 48 H 9.326546 5.884768 11.093067 3.404982 8.707048 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385522 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803858 6.149268 8.073749 7.527735 8.391017 33 H 5.757263 4.827830 6.831837 6.066395 6.965067 34 H 7.023143 6.362140 8.230371 7.672207 8.516978 35 H 6.212277 4.762141 7.163622 5.942701 7.048672 36 H 7.669780 6.422939 8.738818 7.661605 8.736432 37 H 6.492521 5.654633 7.606956 6.901261 7.786402 38 H 6.948025 5.177552 7.789639 6.253857 7.489170 39 H 8.782711 6.971046 9.663694 8.043903 9.336445 40 H 11.150948 10.207258 12.381632 11.535064 12.558633 41 H 11.193658 9.449160 12.122506 10.524412 11.819326 42 H 9.270646 8.448095 10.383233 9.653451 10.557804 43 H 2.929511 4.299330 4.257945 5.300039 5.282923 44 H 9.812625 8.162058 10.524270 8.998127 10.152992 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279434 3.311496 0.000000 34 H 9.881271 2.593541 1.778255 0.000000 35 H 8.298020 3.058455 4.283619 4.731033 0.000000 36 H 10.024127 2.492616 4.743880 4.530635 1.775885 37 H 9.105303 2.474386 4.898077 4.856639 1.774421 38 H 8.656159 4.034877 2.572563 3.479094 3.481421 39 H 10.486849 4.306814 4.508513 4.617309 3.519987 40 H 13.918053 4.511797 6.141409 4.678101 6.462048 41 H 12.964680 5.797134 6.571477 6.157617 5.546152 42 H 11.838013 4.756398 3.632115 2.540630 6.742243 43 H 6.622844 5.156464 4.671882 5.293218 5.938648 44 H 11.138351 6.907503 4.774777 5.187893 7.120393 45 H 4.583639 6.828256 6.012008 7.076077 6.644551 46 H 4.597385 5.589713 4.282786 5.827146 3.960556 47 H 2.675785 8.947615 7.746439 9.088414 8.163702 48 H 2.675810 8.059889 6.517120 8.175257 6.188010 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979988 4.815648 0.000000 39 H 3.152211 4.691209 2.393739 0.000000 40 H 4.970862 6.179637 6.022955 4.948342 0.000000 41 H 4.520046 6.286693 4.733841 2.493972 4.298048 42 H 6.245981 7.042905 4.522090 5.254172 4.318589 43 H 6.830364 5.623657 6.644700 8.319350 9.355851 44 H 7.183414 8.308057 3.708459 4.557874 6.825112 45 H 7.949706 6.655183 7.500013 9.294442 11.201740 46 H 5.631422 5.100164 4.218951 5.944171 9.440409 47 H 9.706758 8.492921 8.835919 10.724539 13.291412 48 H 7.932007 7.348971 6.309221 8.009158 11.863812 41 42 43 44 45 41 H 0.000000 42 H 6.042020 0.000000 43 H 10.463760 7.606429 0.000000 44 H 5.539913 4.166541 9.360696 0.000000 45 H 11.637180 9.364491 2.295329 10.334870 0.000000 46 H 8.426015 7.827536 4.765934 7.323030 4.294904 47 H 13.175531 11.236802 4.714743 11.497088 2.454857 48 H 10.459973 10.014367 6.315968 8.904297 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833753 0.0627198 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9420058528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8998885335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= 0.000002 -0.000003 -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 3.89D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3155 2853. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 814 242. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000350 -0.000003409 -0.000002508 2 9 0.000000338 -0.000002232 -0.000000396 3 9 -0.000000282 0.000001991 0.000000482 4 8 -0.000000072 0.000001533 0.000000711 5 7 0.000000017 -0.000000923 0.000003005 6 7 0.000000193 -0.000000335 -0.000001419 7 7 0.000000224 0.000000460 0.000003739 8 7 0.000000365 -0.000000989 0.000005703 9 7 -0.000000534 0.000001927 -0.000000526 10 6 -0.000000021 0.000000012 0.000000218 11 6 0.000000006 -0.000000316 -0.000001767 12 6 0.000000369 -0.000001256 0.000001427 13 6 -0.000000171 0.000000773 -0.000000334 14 6 -0.000000251 0.000001002 -0.000003303 15 6 0.000000197 -0.000001338 -0.000001568 16 6 -0.000000041 -0.000000660 0.000000383 17 6 -0.000000332 0.000002504 0.000000741 18 6 -0.000000035 -0.000001590 -0.000001961 19 6 0.000000184 -0.000000140 0.000000157 20 6 -0.000000610 0.000002802 0.000000732 21 6 0.000000366 -0.000001353 0.000004175 22 6 0.000000693 -0.000003228 -0.000002038 23 6 -0.000000256 0.000001679 0.000000098 24 6 0.000000263 -0.000000823 -0.000001431 25 6 -0.000000129 0.000000521 0.000006077 26 6 0.000000437 -0.000001726 -0.000002060 27 6 -0.000000186 0.000001096 -0.000001180 28 6 -0.000000130 -0.000001179 -0.000001493 29 6 -0.000000361 0.000001442 -0.000000372 30 6 -0.000000133 0.000000766 -0.000001316 31 6 -0.000000042 0.000001287 -0.000000719 32 1 0.000000250 -0.000001316 -0.000002143 33 1 0.000000318 -0.000001476 0.000001686 34 1 0.000000359 -0.000002557 0.000001086 35 1 -0.000000427 0.000002170 -0.000002675 36 1 -0.000000345 0.000001747 -0.000003011 37 1 -0.000000230 0.000000724 -0.000004435 38 1 -0.000000382 0.000001891 0.000001916 39 1 -0.000000568 0.000003299 0.000000770 40 1 0.000000170 -0.000001176 -0.000000181 41 1 -0.000000732 0.000004197 0.000000928 42 1 0.000000506 -0.000002691 0.000003738 43 1 0.000000769 -0.000004306 -0.000002337 44 1 -0.000000134 0.000001559 0.000006545 45 1 0.000000456 -0.000003073 -0.000002548 46 1 -0.000000236 0.000001589 -0.000000434 47 1 0.000000331 -0.000001814 -0.000002086 48 1 -0.000000523 0.000002935 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006545 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 0.000000460 RMS 0.000000094 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= -2.36D-11 DEPred=-3.33D-11 R= 7.11D-01 Trust test= 7.11D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00179 0.00314 0.00366 0.00487 0.00619 Eigenvalues --- 0.00865 0.00941 0.01174 0.01483 0.01497 Eigenvalues --- 0.01725 0.01867 0.01949 0.02100 0.02106 Eigenvalues --- 0.02148 0.02164 0.02179 0.02197 0.02208 Eigenvalues --- 0.02213 0.02221 0.02232 0.02245 0.02259 Eigenvalues --- 0.02270 0.02279 0.02288 0.02321 0.02471 Eigenvalues --- 0.02514 0.02681 0.02892 0.03484 0.03940 Eigenvalues --- 0.04955 0.05199 0.05280 0.05564 0.05612 Eigenvalues --- 0.05689 0.06001 0.06452 0.06551 0.06955 Eigenvalues --- 0.07711 0.08330 0.08528 0.09278 0.12293 Eigenvalues --- 0.14505 0.15328 0.15479 0.15887 0.15966 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16008 Eigenvalues --- 0.16031 0.16065 0.16155 0.16423 0.17103 Eigenvalues --- 0.17508 0.19417 0.20248 0.21971 0.22192 Eigenvalues --- 0.22804 0.23041 0.23306 0.23911 0.24014 Eigenvalues --- 0.24226 0.24751 0.24844 0.24984 0.25087 Eigenvalues --- 0.25355 0.25862 0.26199 0.26658 0.27251 Eigenvalues --- 0.28581 0.29048 0.29730 0.30131 0.32000 Eigenvalues --- 0.32329 0.32574 0.33336 0.34508 0.34517 Eigenvalues --- 0.34541 0.34598 0.34678 0.34917 0.35077 Eigenvalues --- 0.35410 0.35489 0.35549 0.35588 0.35658 Eigenvalues --- 0.35738 0.35815 0.36035 0.36062 0.36153 Eigenvalues --- 0.36264 0.40489 0.41544 0.42107 0.42623 Eigenvalues --- 0.42901 0.43538 0.44194 0.45931 0.46321 Eigenvalues --- 0.46607 0.46811 0.47470 0.47817 0.47900 Eigenvalues --- 0.48020 0.49219 0.50001 0.50183 0.51919 Eigenvalues --- 0.52431 0.53564 0.55230 0.56417 0.60999 Eigenvalues --- 0.63991 0.64944 1.28782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.11780329D-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= 1.78685227D-03 Quartic linear search produced a step of -0.28285. Iteration 1 RMS(Cart)= 0.00002466 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 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 -0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 0.00000 0.00000 2.53429 R5 2.65830 -0.00000 -0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 -0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 -0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 -0.00000 -0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 -0.00000 0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 -0.00000 0.00000 0.00000 2.05791 R24 2.63406 0.00000 0.00000 0.00000 0.00000 2.63406 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 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 2.61512 -0.00000 -0.00000 0.00000 -0.00000 2.61512 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 2.58424 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 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-0.00111 D118 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 -0.00000 -0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.918026D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763101 -1.701517 2.596168 2 9 0 -3.549693 -0.999433 1.766638 3 9 0 -6.991893 -0.956772 -1.398843 4 8 0 -0.814835 0.236355 -1.265754 5 7 0 -2.119017 2.019099 0.700639 6 7 0 1.555726 -1.052758 0.249883 7 7 0 -1.848810 2.725734 -0.421640 8 7 0 -3.658592 3.572132 0.623551 9 7 0 8.632996 0.990606 -1.670392 10 6 0 -1.514117 -0.222423 -0.134661 11 6 0 -0.878742 -1.580942 0.288741 12 6 0 -1.367025 0.817474 1.003920 13 6 0 -2.998757 -0.433018 -0.467686 14 6 0 -0.818933 -2.561894 -0.886678 15 6 0 0.489454 -1.408524 0.897782 16 6 0 -3.943049 -0.805879 0.487409 17 6 0 -3.470913 -0.247661 -1.767036 18 6 0 2.658961 -0.984349 1.074870 19 6 0 -5.286157 -0.988156 0.208277 20 6 0 -4.810083 -0.419940 -2.100248 21 6 0 -3.203595 2.529740 1.300525 22 6 0 2.417506 -1.300519 2.383249 23 6 0 -5.695427 -0.787283 -1.100561 24 6 0 3.953997 -0.573999 0.498483 25 6 0 -2.799140 3.644566 -0.421961 26 6 0 5.152193 -0.726547 1.207376 27 6 0 3.990387 -0.017008 -0.785733 28 6 0 6.357599 -0.323773 0.655616 29 6 0 5.190401 0.387268 -1.349054 30 6 0 6.379628 0.236264 -0.627194 31 6 0 7.625809 0.653165 -1.204254 32 1 0 -1.530273 -1.997730 1.061567 33 1 0 -0.312850 1.081521 1.107295 34 1 0 -1.734966 0.429349 1.952546 35 1 0 -0.160249 -2.178863 -1.666871 36 1 0 -1.815065 -2.714634 -1.308682 37 1 0 -0.436413 -3.527136 -0.546842 38 1 0 -1.012589 1.183189 -1.366187 39 1 0 -2.758078 0.032993 -2.532503 40 1 0 -5.983073 -1.274451 0.985464 41 1 0 -5.163998 -0.273618 -3.113397 42 1 0 -3.612922 2.120611 2.212757 43 1 0 3.102415 -1.307355 3.218116 44 1 0 -2.866798 4.390548 -1.200561 45 1 0 5.152729 -1.174211 2.194909 46 1 0 3.064083 0.097079 -1.336037 47 1 0 7.280625 -0.446673 1.210499 48 1 0 5.210041 0.820189 -2.342730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447610 0.000000 3 F 8.755266 4.676626 0.000000 4 O 4.599964 4.266382 6.292639 0.000000 5 N 5.073718 3.506383 6.083465 2.957324 0.000000 6 N 2.560116 5.326226 8.705704 3.094919 4.810740 7 N 5.960687 4.643105 6.400552 2.824648 1.353460 8 N 7.159187 4.713567 5.975947 4.773241 2.188183 9 N 9.348065 12.813717 15.748116 9.486524 11.058272 10 C 3.851087 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107461 6.372451 2.392301 3.829913 12 C 3.663060 2.940566 6.368701 2.407079 1.449611 13 C 5.014765 2.369928 4.133583 2.419605 2.855136 14 C 3.920880 4.115631 6.398762 2.823812 5.019491 15 C 1.745062 4.151743 7.838949 3.014578 4.311796 16 C 5.234203 1.352264 3.588337 3.734375 3.369430 17 C 6.251250 3.613616 3.610499 2.745962 3.613204 18 C 2.534357 6.247092 9.962881 4.363015 5.655955 19 C 6.542510 2.333222 2.343790 4.864660 4.395086 20 C 7.399942 4.108187 2.353817 4.133898 4.586470 21 C 5.942803 3.576606 5.813223 4.189461 1.340495 22 C 1.715573 6.006523 10.146880 5.111284 5.867801 23 C 7.497614 3.587480 1.341089 4.989520 4.889868 24 C 3.981632 7.621979 11.115703 5.148879 6.606551 25 C 7.097836 5.188451 6.301252 4.033034 2.089245 26 C 4.705682 8.724108 12.422729 6.530618 7.788829 27 C 4.968924 8.020758 11.039453 4.835780 6.609073 28 C 6.079666 9.992263 13.521480 7.446422 8.794549 29 C 6.287192 9.381882 12.256312 6.007709 7.764773 30 C 6.759470 10.288284 13.446797 7.222745 8.784567 31 C 8.190513 11.681144 14.707378 8.451152 10.022776 32 H 2.775303 2.360462 6.080008 3.304453 4.075758 33 H 3.334623 3.904133 7.419230 2.568590 2.075250 34 H 3.345920 2.317156 6.386581 3.352811 2.059629 35 H 4.387931 4.966726 6.945265 2.534296 5.202380 36 H 4.787609 3.925359 5.467884 3.116190 5.151503 37 H 3.827562 4.629685 7.092742 3.850182 5.928582 38 H 5.212951 4.584247 6.350793 0.972465 2.488914 39 H 6.458366 4.491678 4.493329 2.328563 3.847885 40 H 6.948929 2.570448 2.608363 5.836198 5.085226 41 H 8.352756 5.191101 2.597613 4.752797 5.392154 42 H 5.822821 3.152411 5.825065 4.845591 2.128041 43 H 2.452463 6.815581 11.105596 6.150851 6.683288 44 H 8.043915 6.190517 6.756445 4.633802 3.130097 45 H 4.439358 8.714707 12.667051 7.041143 8.081359 46 H 4.898132 7.387216 10.111241 3.882053 5.891242 47 H 6.780327 10.858665 14.518045 8.493222 9.731046 48 H 7.108235 9.845348 12.366718 6.148160 8.025869 6 7 8 9 10 6 N 0.000000 7 N 5.130186 0.000000 8 N 6.979853 2.254800 0.000000 9 N 7.612526 10.697584 12.767520 0.000000 10 C 3.203321 2.980940 4.424060 10.334110 0.000000 11 C 2.491409 4.471367 5.864626 10.046105 1.558378 12 C 3.550889 2.430183 3.603345 10.352890 1.548996 13 C 4.652128 3.361876 4.203262 11.780105 1.536037 14 C 3.034512 5.407024 6.926090 10.127854 2.553808 15 C 1.297412 4.929547 6.487559 8.869533 2.546973 16 C 5.509437 4.205294 4.389354 12.885666 2.574316 17 C 5.475695 3.644501 4.510094 12.167467 2.548399 18 C 1.379280 6.026961 7.802351 6.864838 4.411131 19 C 6.842314 5.099523 4.859800 14.184066 3.864225 20 C 6.815210 4.634881 4.968063 13.523712 3.842647 21 C 6.048907 2.199934 1.323592 12.300413 3.533907 22 C 2.314152 6.502274 7.984875 7.766182 4.791641 23 C 7.380610 5.253445 5.111337 14.449544 4.328439 24 C 2.458194 6.738503 8.669345 5.389345 5.515863 25 C 6.440582 1.321886 1.355359 11.802365 4.085026 26 C 3.736012 7.974082 9.820867 4.831786 6.818717 27 C 2.841277 6.461533 8.565914 4.832362 5.546680 28 C 4.873810 8.820721 10.747240 3.509321 7.911936 29 C 4.223877 7.475226 9.609329 3.509806 6.840836 30 C 5.069603 8.599238 10.651677 2.595181 7.922386 31 C 6.470750 9.730181 11.798260 1.159990 9.243860 32 H 3.327940 4.961096 5.978709 10.940100 2.140779 33 H 2.963423 2.720340 4.198945 9.367602 2.164663 34 H 3.990533 3.305011 3.917097 10.997060 2.197729 35 H 2.808314 5.334501 7.110442 9.347016 2.829891 36 H 4.068561 5.512312 6.830487 11.091511 2.771283 37 H 3.275047 6.411623 7.883645 10.194437 3.500352 38 H 3.769268 1.992706 4.082577 9.652303 1.934924 39 H 5.246850 3.540249 4.826708 11.463718 2.713360 40 H 7.577843 5.922292 5.387352 15.027093 4.725781 41 H 7.554694 5.218442 5.569634 13.929737 4.711382 42 H 6.374799 3.227741 2.152807 12.896444 3.924941 43 H 3.356706 7.350391 8.732260 7.730813 5.807802 44 H 7.161849 2.101101 2.150378 12.001067 4.923961 45 H 4.091004 8.430744 10.130958 5.633760 7.125983 46 H 2.472329 5.646456 7.817310 5.650043 4.743975 47 H 5.836488 9.801766 11.668837 3.492021 8.899845 48 H 4.856295 7.559700 9.748059 3.492521 7.153805 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526732 2.528222 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900491 3.870882 2.495283 0.000000 16 C 3.167045 3.088359 1.393887 3.838204 4.492068 17 C 3.566960 3.638551 1.394847 3.628181 4.912572 18 C 3.672774 4.411368 5.890095 4.293259 2.217667 19 C 4.447828 4.387818 2.448940 4.861241 5.831793 20 C 4.744537 4.798093 2.438510 4.689349 6.168515 21 C 4.829737 2.528403 3.456367 6.032844 5.413939 22 C 3.915463 4.550947 6.181933 4.770537 2.436321 23 C 5.075482 5.073377 2.792502 5.193764 6.529324 24 C 4.940981 5.523127 7.020978 5.352687 3.585935 25 C 5.612394 3.475132 4.082724 6.531258 6.171734 26 C 6.160038 6.702656 8.326463 6.588468 4.722508 27 C 5.225782 5.709735 7.008734 5.442076 4.126387 28 C 7.353890 7.816238 9.424178 7.674013 5.972475 29 C 6.587163 6.980071 8.277196 6.709951 5.511084 30 C 7.538243 7.937819 9.403589 7.727632 6.302779 31 C 8.918949 9.261430 10.705313 9.041633 7.719889 32 H 1.093373 2.820522 2.635030 2.149406 2.110281 33 H 2.842354 1.091646 3.462440 4.184079 2.624483 34 H 2.746386 1.088997 2.863279 4.224671 3.072189 35 H 2.167524 4.191356 3.541630 1.090540 2.755537 36 H 2.171110 4.245546 2.704473 1.092564 3.447494 37 H 2.163683 4.706011 4.018138 1.092475 2.726295 38 H 3.224456 2.424206 2.713723 3.780619 3.754819 39 H 3.754478 3.880300 2.130390 3.633519 4.938754 40 H 5.160770 5.067977 3.424295 5.641876 6.474509 41 H 5.625572 5.706118 3.422494 5.392038 7.024179 42 H 4.987893 2.864177 3.752732 6.272059 5.568971 43 H 4.950323 5.421573 7.181497 5.813792 3.495962 44 H 6.467540 4.458241 4.880708 7.254565 7.021161 45 H 6.338577 6.920438 8.607294 6.861676 4.845986 46 H 4.582742 5.062517 6.147606 4.727565 3.726325 47 H 8.289238 8.742001 10.415478 8.629899 6.866072 48 H 7.054314 7.379558 8.512971 7.064496 6.144268 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630498 6.796653 0.000000 19 C 1.383864 2.783040 7.992240 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512023 4.146728 6.838809 4.231509 4.779820 22 C 6.655490 7.280581 1.367523 8.010899 8.550743 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900457 7.769707 1.475712 9.253982 9.142550 25 C 4.684223 4.172522 7.311514 5.295713 4.835364 26 C 9.124039 9.134244 2.510025 10.489319 10.501492 27 C 8.073576 7.529087 2.484007 9.380056 8.907220 28 C 10.313296 10.122978 3.780484 11.671271 11.503093 29 C 9.392343 8.694607 3.763632 10.680606 10.061091 30 C 10.434849 9.928070 4.269693 11.759582 11.305314 31 C 11.782573 11.147441 5.704861 13.092290 12.514222 32 H 2.751664 3.850950 4.310081 3.981709 4.821167 33 H 4.138222 4.472345 3.619466 5.461280 5.724318 34 H 2.923704 4.160186 4.698452 4.202708 5.157788 35 H 4.564602 3.834067 4.109983 5.586492 4.990248 36 H 3.376034 3.006306 5.356503 4.162976 3.855169 37 H 4.557566 4.631632 4.321696 5.525996 5.585402 38 H 3.997475 2.872519 4.912969 5.045499 4.186863 39 H 3.350781 1.082977 6.587294 3.865981 2.145394 40 H 2.151584 3.865424 8.647364 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413232 4.633318 7.090281 4.059814 5.146806 43 H 7.572767 8.317652 2.212348 8.917912 9.574974 44 H 5.568699 4.711564 8.037482 6.063710 5.265604 45 H 9.261987 9.535340 2.740331 10.627872 10.875427 46 H 7.296587 6.558260 2.673216 8.560908 7.928039 47 H 11.252677 11.157996 4.654811 12.618307 12.535827 48 H 9.717657 8.765312 4.630805 10.952074 10.099485 21 22 23 24 25 21 C 0.000000 22 C 6.887667 0.000000 23 C 4.793443 8.844209 0.000000 24 C 7.842677 2.537908 9.783344 0.000000 25 C 2.091263 7.715988 5.337628 8.015508 0.000000 26 C 8.968349 3.031606 11.090588 1.400527 9.218735 27 C 7.911497 3.763483 9.721494 1.400276 7.722509 28 C 9.998744 4.411699 12.189112 2.421695 10.037667 29 C 9.059229 4.946479 10.951830 2.422008 8.677688 30 C 10.040632 5.207963 12.127600 2.794165 9.793285 31 C 11.272597 6.619175 13.399291 4.229356 10.873823 32 H 4.832711 4.221126 4.846493 5.693969 5.970459 33 H 3.238994 3.841486 6.110581 4.617075 3.884517 34 H 2.644550 4.518957 5.146544 5.956954 4.136227 35 H 6.343370 4.880551 5.735451 4.918472 6.513515 36 H 6.019921 5.791782 4.337650 6.413286 6.495700 37 H 6.910558 4.657050 5.955722 5.393461 7.551913 38 H 3.704735 5.656203 5.087464 5.588531 3.184605 39 H 4.596122 7.261511 3.369174 7.389673 4.183245 40 H 4.721931 8.516114 2.161383 9.973622 6.026193 41 H 5.584327 9.420554 2.144243 9.811918 5.309288 42 H 1.080325 6.935363 4.875526 8.213277 3.150623 43 H 7.626678 1.079884 9.814453 2.942687 8.520566 44 H 3.135518 8.553117 5.900939 8.605621 1.080409 45 H 9.184080 2.744608 11.344265 2.162193 9.659237 46 H 7.221709 4.025472 8.807188 2.146568 6.913580 47 H 10.898899 5.074872 13.184648 3.404355 11.000220 48 H 9.326583 5.884772 11.093070 3.404982 8.707092 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149265 8.073751 7.527733 8.391017 33 H 5.757241 4.827854 6.831819 6.066416 6.965068 34 H 7.023129 6.362159 8.230360 7.672225 8.516981 35 H 6.212291 4.762122 7.163634 5.942684 7.048671 36 H 7.669793 6.422923 8.738829 7.661591 8.736431 37 H 6.492542 5.654611 7.606973 6.901241 7.786402 38 H 6.948011 5.177564 7.789627 6.253868 7.489169 39 H 8.782710 6.971046 9.663693 8.043903 9.336445 40 H 11.150946 10.207262 12.381630 11.535068 12.558634 41 H 11.193660 9.449160 12.122507 10.524412 11.819327 42 H 9.270618 8.448116 10.383207 9.653469 10.557800 43 H 2.929506 4.299337 4.257941 5.300044 5.282924 44 H 9.812596 8.162084 10.524244 8.998153 10.152991 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279436 3.311494 0.000000 34 H 9.881275 2.593541 1.778255 0.000000 35 H 8.298018 3.058455 4.283619 4.731034 0.000000 36 H 10.024125 2.492617 4.743879 4.530635 1.775885 37 H 9.105303 2.474387 4.898076 4.856640 1.774421 38 H 8.656158 4.034876 2.572564 3.479093 3.481421 39 H 10.486848 4.306818 4.508512 4.617307 3.519992 40 H 13.918054 4.511801 6.141406 4.678097 6.462052 41 H 12.964680 5.797141 6.571475 6.157613 5.546161 42 H 11.838008 4.756406 3.632111 2.540629 6.742251 43 H 6.622846 5.156464 4.671865 5.293209 5.938653 44 H 11.138350 6.907504 4.774779 5.187892 7.120394 45 H 4.583639 6.828262 6.011970 7.076050 6.644578 46 H 4.597385 5.589707 4.282835 5.827182 3.960515 47 H 2.675786 8.947618 7.746411 9.088395 8.163721 48 H 2.675810 8.059884 6.517154 8.175284 6.187982 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979988 4.815648 0.000000 39 H 3.152216 4.691214 2.393737 0.000000 40 H 4.970867 6.179643 6.022953 4.948343 0.000000 41 H 4.520056 6.286703 4.733838 2.493972 4.298048 42 H 6.245992 7.042914 4.522094 5.254179 4.318600 43 H 6.830369 5.623668 6.644690 8.319347 9.355849 44 H 7.183415 8.308058 3.708460 4.557869 6.825107 45 H 7.949730 6.655221 7.499993 9.294441 11.201736 46 H 5.631391 5.100121 4.218981 5.944173 9.440417 47 H 9.706776 8.492949 8.835902 10.724537 13.291408 48 H 7.931983 7.348938 6.309242 8.009158 11.863819 41 42 43 44 45 41 H 0.000000 42 H 6.042026 0.000000 43 H 10.463759 7.606408 0.000000 44 H 5.539901 4.166540 9.360679 0.000000 45 H 11.637184 9.364444 2.295314 10.334824 0.000000 46 H 8.426015 7.827580 4.765943 7.323085 4.294904 47 H 13.175533 11.236763 4.714736 11.497048 2.454856 48 H 10.459973 10.014402 6.315975 8.904344 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833754 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9421950291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9000777225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2809 2472. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000648 -0.000003452 -0.000002253 2 9 0.000000406 -0.000002259 -0.000000389 3 9 -0.000000273 0.000002001 0.000000480 4 8 -0.000000218 0.000001689 0.000000675 5 7 0.000000322 -0.000001123 0.000003128 6 7 0.000000258 -0.000000308 -0.000001747 7 7 -0.000000032 0.000000621 0.000004197 8 7 0.000000346 -0.000000666 0.000005544 9 7 -0.000000186 0.000001966 -0.000000617 10 6 0.000000003 0.000000238 0.000000058 11 6 -0.000000027 -0.000000472 -0.000001850 12 6 0.000000299 -0.000001219 0.000001631 13 6 -0.000000113 0.000000666 0.000000319 14 6 -0.000000262 0.000001199 -0.000003027 15 6 -0.000000071 -0.000001259 -0.000001721 16 6 -0.000000070 -0.000000551 -0.000000087 17 6 -0.000000311 0.000002344 0.000000625 18 6 0.000000288 -0.000001584 -0.000001612 19 6 0.000000191 -0.000000145 0.000000063 20 6 -0.000000579 0.000002842 0.000000665 21 6 0.000000353 -0.000001573 0.000004243 22 6 0.000000502 -0.000003189 -0.000002243 23 6 -0.000000341 0.000001553 0.000000378 24 6 0.000000041 -0.000000799 -0.000001581 25 6 -0.000000141 0.000000611 0.000005517 26 6 0.000000217 -0.000001777 -0.000002031 27 6 -0.000000144 0.000000892 -0.000000747 28 6 0.000000256 -0.000000999 -0.000001983 29 6 -0.000000191 0.000001624 -0.000000482 30 6 0.000000011 0.000000632 -0.000001033 31 6 -0.000000667 0.000001204 -0.000000579 32 1 0.000000160 -0.000001399 -0.000002172 33 1 0.000000300 -0.000001458 0.000001646 34 1 0.000000448 -0.000002563 0.000001057 35 1 -0.000000411 0.000002173 -0.000002723 36 1 -0.000000369 0.000001747 -0.000003041 37 1 -0.000000215 0.000000696 -0.000004412 38 1 -0.000000311 0.000001722 0.000001856 39 1 -0.000000579 0.000003370 0.000000754 40 1 0.000000184 -0.000001157 -0.000000225 41 1 -0.000000698 0.000004200 0.000000919 42 1 0.000000547 -0.000002905 0.000003755 43 1 0.000000670 -0.000004353 -0.000002360 44 1 -0.000000129 0.000001594 0.000006560 45 1 0.000000475 -0.000003128 -0.000002594 46 1 -0.000000311 0.000001686 -0.000000441 47 1 0.000000241 -0.000001875 -0.000002158 48 1 -0.000000519 0.000002939 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006560 RMS 0.000001805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000081 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= -1.77D-11 DEPred=-1.92D-11 R= 9.25D-01 Trust test= 9.25D-01 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00156 0.00321 0.00366 0.00480 0.00614 Eigenvalues --- 0.00859 0.00953 0.01179 0.01496 0.01509 Eigenvalues --- 0.01729 0.01870 0.01953 0.02100 0.02106 Eigenvalues --- 0.02149 0.02164 0.02182 0.02199 0.02208 Eigenvalues --- 0.02211 0.02220 0.02231 0.02248 0.02258 Eigenvalues --- 0.02273 0.02280 0.02289 0.02321 0.02476 Eigenvalues --- 0.02516 0.02695 0.02871 0.03568 0.03923 Eigenvalues --- 0.04955 0.05195 0.05329 0.05578 0.05612 Eigenvalues --- 0.05696 0.06028 0.06502 0.06572 0.06987 Eigenvalues --- 0.07669 0.08342 0.08453 0.09291 0.12305 Eigenvalues --- 0.14553 0.15108 0.15455 0.15920 0.15971 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16008 Eigenvalues --- 0.16030 0.16072 0.16166 0.16450 0.17129 Eigenvalues --- 0.17484 0.19470 0.20759 0.21967 0.22232 Eigenvalues --- 0.22805 0.23116 0.23254 0.23871 0.24002 Eigenvalues --- 0.24242 0.24750 0.24844 0.25020 0.25180 Eigenvalues --- 0.25370 0.25871 0.26160 0.26619 0.27480 Eigenvalues --- 0.28550 0.29159 0.29804 0.30350 0.31978 Eigenvalues --- 0.32567 0.32598 0.33825 0.34501 0.34518 Eigenvalues --- 0.34579 0.34660 0.34715 0.34895 0.35095 Eigenvalues --- 0.35438 0.35490 0.35553 0.35593 0.35658 Eigenvalues --- 0.35743 0.35806 0.36045 0.36055 0.36231 Eigenvalues --- 0.36394 0.40344 0.41614 0.42107 0.42632 Eigenvalues --- 0.42953 0.43545 0.44190 0.45939 0.46329 Eigenvalues --- 0.46648 0.46801 0.47500 0.47803 0.47909 Eigenvalues --- 0.48015 0.49316 0.50026 0.50288 0.51977 Eigenvalues --- 0.52388 0.53553 0.55206 0.56372 0.61217 Eigenvalues --- 0.64056 0.65553 1.28575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.36996528D-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: 0.29265 0.70735 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002661 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 3.29769 0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 -0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 -0.00000 0.00000 -0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 -0.00000 0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 -0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.84880 0.00000 -0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05791 -0.00000 -0.00000 0.00000 -0.00000 2.05791 R24 2.63406 -0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 -0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 -0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 -0.00000 0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 0.00000 2.64436 R50 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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 3.13449 D84 -0.00675 -0.00000 0.00000 -0.00000 -0.00000 -0.00675 D85 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12333 -0.00000 0.00000 0.00000 0.00000 -3.12333 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 0.00002 0.00000 0.00003 -2.92631 D90 0.21688 0.00000 0.00002 0.00001 0.00003 0.21691 D91 0.22993 0.00000 0.00002 0.00001 0.00003 0.22996 D92 -2.91003 0.00000 0.00002 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 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14072 0.00000 -0.00000 0.00000 0.00000 3.14072 D97 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00228 -0.00000 -0.00000 0.00000 -0.00000 -0.00228 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13064 -0.00000 -0.00000 0.00000 0.00000 -3.13064 D102 0.02405 0.00000 0.00000 0.00000 0.00000 0.02405 D103 0.00933 -0.00000 0.00000 0.00000 0.00000 0.00933 D104 -3.11917 0.00000 0.00000 0.00000 0.00000 -3.11917 D105 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D106 -0.00623 0.00000 0.00000 -0.00000 -0.00000 -0.00623 D107 -0.00719 -0.00000 -0.00000 -0.00000 -0.00000 -0.00719 D108 3.13695 0.00000 -0.00000 -0.00000 -0.00000 3.13695 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 3.12347 -0.00000 -0.00000 -0.00000 -0.00000 3.12347 D112 -0.01142 -0.00000 -0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 -0.00000 -0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 -0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 -0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 -0.00000 0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.414737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763098 -1.701532 2.596164 2 9 0 -3.549687 -0.999404 1.766647 3 9 0 -6.991899 -0.956777 -1.398822 4 8 0 -0.814838 0.236343 -1.265768 5 7 0 -2.119008 2.019100 0.700620 6 7 0 1.555723 -1.052758 0.249883 7 7 0 -1.848817 2.725722 -0.421670 8 7 0 -3.658570 3.572147 0.623549 9 7 0 8.632993 0.990630 -1.670371 10 6 0 -1.514117 -0.222427 -0.134670 11 6 0 -0.878744 -1.580945 0.288736 12 6 0 -1.367015 0.817477 1.003904 13 6 0 -2.998758 -0.433020 -0.467687 14 6 0 -0.818934 -2.561900 -0.886680 15 6 0 0.489451 -1.408529 0.897780 16 6 0 -3.943048 -0.805866 0.487418 17 6 0 -3.470918 -0.247681 -1.767038 18 6 0 2.658958 -0.984354 1.074871 19 6 0 -5.286157 -0.988143 0.208293 20 6 0 -4.810090 -0.419961 -2.100242 21 6 0 -3.203569 2.529758 1.300525 22 6 0 2.417503 -1.300532 2.383247 23 6 0 -5.695432 -0.787288 -1.100547 24 6 0 3.953994 -0.573999 0.498487 25 6 0 -2.799140 3.644563 -0.421981 26 6 0 5.152194 -0.726583 1.207366 27 6 0 3.990380 -0.016966 -0.785711 28 6 0 6.357599 -0.323802 0.655610 29 6 0 5.190393 0.387317 -1.349027 30 6 0 6.379624 0.236277 -0.627181 31 6 0 7.625805 0.653184 -1.204237 32 1 0 -1.530277 -1.997730 1.061562 33 1 0 -0.312839 1.081522 1.107270 34 1 0 -1.734950 0.429358 1.952534 35 1 0 -0.160246 -2.178874 -1.666871 36 1 0 -1.815066 -2.714638 -1.308687 37 1 0 -0.436419 -3.527143 -0.546840 38 1 0 -1.012600 1.183174 -1.366212 39 1 0 -2.758085 0.032960 -2.532511 40 1 0 -5.983071 -1.274425 0.985486 41 1 0 -5.164008 -0.273653 -3.113392 42 1 0 -3.612882 2.120639 2.212768 43 1 0 3.102412 -1.307370 3.218114 44 1 0 -2.866807 4.390537 -1.200587 45 1 0 5.152732 -1.174281 2.194884 46 1 0 3.064072 0.097148 -1.336004 47 1 0 7.280628 -0.446731 1.210481 48 1 0 5.210031 0.820271 -2.342690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447606 0.000000 3 F 8.755258 4.676626 0.000000 4 O 4.599974 4.266382 6.292640 0.000000 5 N 5.073729 3.506369 6.083467 2.957325 0.000000 6 N 2.560116 5.326221 8.705703 3.094922 4.810731 7 N 5.960705 4.643087 6.400540 2.824646 1.353460 8 N 7.159193 4.713556 5.975969 4.773251 2.188183 9 N 9.348064 12.813704 15.748122 9.486525 11.058249 10 C 3.851092 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107466 6.372448 2.392301 3.829913 12 C 3.663070 2.940561 6.368704 2.407079 1.449611 13 C 5.014765 2.369928 4.133583 2.419605 2.855135 14 C 3.920875 4.115647 6.398765 2.823808 5.019490 15 C 1.745062 4.151741 7.838945 3.014583 4.311795 16 C 5.234199 1.352264 3.588337 3.734375 3.369423 17 C 6.251248 3.613616 3.610499 2.745963 3.613211 18 C 2.534357 6.247084 9.962879 4.363021 5.655949 19 C 6.542503 2.333222 2.343790 4.864660 4.395081 20 C 7.399938 4.108187 2.353817 4.133899 4.586477 21 C 5.942806 3.576598 5.813247 4.189469 1.340495 22 C 1.715573 6.006516 10.146874 5.111294 5.867804 23 C 7.497608 3.587481 1.341089 4.989521 4.889870 24 C 3.981632 7.621970 11.115703 5.148884 6.606540 25 C 7.097850 5.188434 6.301252 4.033038 2.089245 26 C 4.705682 8.724102 12.422728 6.530627 7.788835 27 C 4.968922 8.020743 11.039456 4.835777 6.609037 28 C 6.079666 9.992256 13.521481 7.446430 8.794549 29 C 6.287190 9.381867 12.256317 6.007705 7.764736 30 C 6.759469 10.288272 13.446800 7.222747 8.784547 31 C 8.190512 11.681132 14.707383 8.451154 10.022754 32 H 2.775303 2.360469 6.079998 3.304452 4.075759 33 H 3.334642 3.904129 7.419232 2.568588 2.075250 34 H 3.345922 2.317151 6.386585 3.352810 2.059629 35 H 4.387925 4.966740 6.945275 2.534294 5.202379 36 H 4.787606 3.925381 5.467888 3.116182 5.151503 37 H 3.827554 4.629700 7.092740 3.850179 5.928581 38 H 5.212970 4.584241 6.350785 0.972465 2.488917 39 H 6.458367 4.491678 4.493329 2.328564 3.847897 40 H 6.948921 2.570449 2.608363 5.836198 5.085218 41 H 8.352751 5.191101 2.597614 4.752798 5.392164 42 H 5.822816 3.152410 5.825103 4.845600 2.128041 43 H 2.452463 6.815573 11.105590 6.150862 6.683294 44 H 8.043932 6.190499 6.756438 4.633806 3.130097 45 H 4.439358 8.714704 12.667047 7.041155 8.081381 46 H 4.898130 7.387197 10.111244 3.882042 5.891185 47 H 6.780328 10.858660 14.518045 8.493231 9.731056 48 H 7.108232 9.845330 12.366724 6.148152 8.025817 6 7 8 9 10 6 N 0.000000 7 N 5.130184 0.000000 8 N 6.979844 2.254800 0.000000 9 N 7.612526 10.697576 12.767491 0.000000 10 C 3.203318 2.980936 4.424067 10.334104 0.000000 11 C 2.491409 4.471365 5.864630 10.046105 1.558378 12 C 3.550876 2.430184 3.603346 10.352868 1.548996 13 C 4.652126 3.361865 4.203274 11.780104 1.536037 14 C 3.034515 5.407018 6.926100 10.127861 2.553808 15 C 1.297412 4.929551 6.487558 8.869533 2.546973 16 C 5.509434 4.205277 4.389357 12.885661 2.574316 17 C 5.475695 3.644496 4.510122 12.167473 2.548398 18 C 1.379280 6.026968 7.802343 6.864838 4.411131 19 C 6.842312 5.099506 4.859807 14.184063 3.864225 20 C 6.815210 4.634875 4.968094 13.523720 3.842647 21 C 6.048895 2.199934 1.323592 12.300379 3.533914 22 C 2.314152 6.502290 7.984873 7.766180 4.791644 23 C 7.380609 5.253433 5.111358 14.449548 4.328439 24 C 2.458194 6.738506 8.669330 5.389345 5.515861 25 C 6.440579 1.321886 1.355359 11.802351 4.085027 26 C 3.736010 7.974103 9.820870 4.831785 6.818719 27 C 2.841280 6.461508 8.565873 4.832362 5.546670 28 C 4.873808 8.820737 10.747237 3.509321 7.911936 29 C 4.223879 7.475200 9.609285 3.509806 6.840826 30 C 5.069603 8.599234 10.651653 2.595181 7.922381 31 C 6.470750 9.730174 11.798232 1.159990 9.243854 32 H 3.327941 4.961093 5.978713 10.940101 2.140778 33 H 2.963408 2.720346 4.198942 9.367574 2.164663 34 H 3.990516 3.305011 3.917095 10.997031 2.197729 35 H 2.808315 5.334497 7.110452 9.347022 2.829892 36 H 4.068562 5.512301 6.830499 11.091517 2.771282 37 H 3.275054 6.411619 7.883652 10.194451 3.500352 38 H 3.769275 1.992705 4.082585 9.652307 1.934924 39 H 5.246851 3.540253 4.826741 11.463729 2.713360 40 H 7.577840 5.922274 5.387352 15.027088 4.725781 41 H 7.554694 5.218439 5.569672 13.929750 4.711382 42 H 6.374782 3.227741 2.152807 12.896400 3.924951 43 H 3.356706 7.350411 8.732259 7.730809 5.807805 44 H 7.161851 2.101101 2.150378 12.001061 4.923961 45 H 4.090999 8.430781 10.130978 5.633760 7.125989 46 H 2.472335 5.646405 7.817249 5.650043 4.743959 47 H 5.836485 9.801793 11.668844 3.492020 8.899847 48 H 4.856298 7.559656 9.747999 3.492521 7.153791 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910868 3.075600 0.000000 15 C 1.507521 2.900488 3.870881 2.495283 0.000000 16 C 3.167046 3.088357 1.393887 3.838214 4.492066 17 C 3.566955 3.638556 1.394847 3.628176 4.912570 18 C 3.672774 4.411359 5.890094 4.293259 2.217667 19 C 4.447828 4.387818 2.448940 4.861251 5.831790 20 C 4.744532 4.798098 2.438510 4.689345 6.168512 21 C 4.829742 2.528403 3.456381 6.032854 5.413936 22 C 3.915463 4.550948 6.181932 4.770535 2.436321 23 C 5.075479 5.073380 2.792502 5.193767 6.529321 24 C 4.940981 5.523113 7.020977 5.352689 3.585935 25 C 5.612395 3.475133 4.082723 6.531259 6.171737 26 C 6.160035 6.702656 8.326464 6.588459 4.722506 27 C 5.225786 5.709701 7.008729 5.442094 4.126389 28 C 7.353888 7.816232 9.424179 7.674007 5.972473 29 C 6.587166 6.980037 8.277192 6.709968 5.511085 30 C 7.538243 7.937798 9.403587 7.727637 6.302779 31 C 8.918950 9.261408 10.705311 9.041639 7.719889 32 H 1.093373 2.820526 2.635025 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184077 2.624483 34 H 2.746386 1.088996 2.863281 4.224672 3.072181 35 H 2.167523 4.191354 3.541638 1.090540 2.755535 36 H 2.171110 4.245546 2.704476 1.092564 3.447494 37 H 2.163683 4.706010 4.018138 1.092475 2.726296 38 H 3.224458 2.424209 2.713717 3.780614 3.754829 39 H 3.754471 3.880306 2.130390 3.633506 4.938753 40 H 5.160772 5.067975 3.424295 5.641889 6.474506 41 H 5.625565 5.706124 3.422494 5.392030 7.024176 42 H 4.987899 2.864176 3.752754 6.272073 5.568964 43 H 4.950324 5.421576 7.181497 5.813789 3.495962 44 H 6.467541 4.458241 4.880703 7.254565 7.021167 45 H 6.338571 6.920450 8.607296 6.861656 4.845981 46 H 4.582748 5.062467 6.147598 4.727597 3.726328 47 H 8.289235 8.742003 10.415480 8.629887 6.866070 48 H 7.054319 7.379513 8.512966 7.064522 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630494 6.796655 0.000000 19 C 1.383863 2.783039 7.992236 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512030 4.146755 6.838796 4.231521 4.779850 22 C 6.655485 7.280581 1.367523 8.010893 8.550742 23 C 2.364916 2.384082 8.635225 1.385969 1.384973 24 C 7.900453 7.769710 1.475712 9.253978 9.142553 25 C 4.684213 4.172533 7.311517 5.295703 4.835374 26 C 9.124036 9.134248 2.510025 10.489315 10.501494 27 C 8.073568 7.529090 2.484006 9.380052 8.907225 28 C 10.313293 10.122982 3.780483 11.671269 11.503097 29 C 9.392336 8.694611 3.763632 10.680601 10.061097 30 C 10.434843 9.928075 4.269692 11.759578 11.305320 31 C 11.782567 11.147447 5.704860 13.092287 12.514230 32 H 2.751663 3.850940 4.310081 3.981705 4.821155 33 H 4.138221 4.472348 3.619457 5.461280 5.724322 34 H 2.923704 4.160190 4.698436 4.202709 5.157793 35 H 4.564614 3.834069 4.109981 5.586505 4.990253 36 H 3.376050 3.006295 5.356503 4.162991 3.855162 37 H 4.557574 4.631623 4.321699 5.526002 5.585394 38 H 3.997468 2.872514 4.912983 5.045491 4.186857 39 H 3.350781 1.082977 6.587298 3.865980 2.145394 40 H 2.151584 3.865424 8.647358 1.082440 3.409944 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413250 4.633352 7.090259 4.059840 5.146846 43 H 7.572762 8.317653 2.212348 8.917905 9.574973 44 H 5.568686 4.711569 8.037490 6.063695 5.265608 45 H 9.261986 9.535342 2.740330 10.627869 10.875427 46 H 7.296577 6.558261 2.673215 8.560902 7.928044 47 H 11.252676 11.158001 4.654811 12.618305 12.535831 48 H 9.717648 8.765316 4.630805 10.952070 10.099493 21 22 23 24 25 21 C 0.000000 22 C 6.887660 0.000000 23 C 4.793466 8.844205 0.000000 24 C 7.842657 2.537908 9.783344 0.000000 25 C 2.091263 7.715999 5.337627 8.015506 0.000000 26 C 8.968344 3.031608 11.090588 1.400527 9.218752 27 C 7.911452 3.763480 9.721495 1.400276 7.722478 28 C 9.998733 4.411699 12.189113 2.421695 10.037679 29 C 9.059182 4.946476 10.951832 2.422007 8.677656 30 C 10.040602 5.207962 12.127602 2.794165 9.793275 31 C 11.272564 6.619174 13.399294 4.229355 10.873811 32 H 4.832717 4.221126 4.846484 5.693969 5.970459 33 H 3.238990 3.841493 6.110583 4.617058 3.884518 34 H 2.644548 4.518949 5.146548 5.956934 4.136226 35 H 6.343379 4.880547 5.735461 4.918472 6.513519 36 H 6.019935 5.791780 4.337655 6.413288 6.495698 37 H 6.910565 4.657046 5.955721 5.393468 7.551914 38 H 3.704743 5.656222 5.087457 5.588542 3.184609 39 H 4.596153 7.261515 3.369174 7.389679 4.183264 40 H 4.721937 8.516106 2.161383 9.973616 6.026179 41 H 5.584361 9.420554 2.144243 9.811923 5.309304 42 H 1.080325 6.935346 4.875563 8.213248 3.150623 43 H 7.626670 1.079884 9.814448 2.942685 8.520579 44 H 3.135518 8.553133 5.900932 8.605626 1.080409 45 H 9.184092 2.744612 11.344262 2.162192 9.659271 46 H 7.221648 4.025468 8.807189 2.146568 6.913526 47 H 10.898898 5.074874 13.184649 3.404355 11.000243 48 H 9.326522 5.884768 11.093073 3.404982 8.707041 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803859 6.149268 8.073749 7.527735 8.391018 33 H 5.757243 4.827809 6.831814 6.066373 6.965043 34 H 7.023121 6.362122 8.230347 7.672187 8.516955 35 H 6.212279 4.762141 7.163625 5.942702 7.048675 36 H 7.669784 6.422938 8.738822 7.661606 8.736435 37 H 6.492532 5.654640 7.606968 6.901269 7.786413 38 H 6.948032 5.177559 7.789645 6.253863 7.489176 39 H 8.782716 6.971053 9.663700 8.043912 9.336453 40 H 11.150941 10.207256 12.381626 11.535062 12.558629 41 H 11.193664 9.449169 12.122513 10.524423 11.819336 42 H 9.270602 8.448066 10.383185 9.653416 10.557760 43 H 2.929510 4.299331 4.257943 5.300039 5.282921 44 H 9.812621 8.162059 10.524264 8.998127 10.152988 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797706 0.000000 33 H 8.279409 3.311501 0.000000 34 H 9.881247 2.593546 1.778255 0.000000 35 H 8.298023 3.058455 4.283612 4.731032 0.000000 36 H 10.024130 2.492618 4.743877 4.530640 1.775885 37 H 9.105315 2.474386 4.898076 4.856640 1.774421 38 H 8.656163 4.034876 2.572569 3.479095 3.481418 39 H 10.486857 4.306806 4.508517 4.617312 3.519987 40 H 13.918049 4.511799 6.141405 4.678097 6.462067 41 H 12.964691 5.797127 6.571479 6.157619 5.546162 42 H 11.837966 4.756415 3.632103 2.540626 6.742263 43 H 6.622843 5.156464 4.671874 5.293202 5.938648 44 H 11.138345 6.907502 4.774782 5.187891 7.120397 45 H 4.583639 6.828257 6.011989 7.076055 6.644554 46 H 4.597385 5.589712 4.282769 5.827131 3.960553 47 H 2.675785 8.947616 7.746415 9.088390 8.163706 48 H 2.675810 8.059889 6.517098 8.175238 6.188010 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979975 4.815645 0.000000 39 H 3.152194 4.691199 2.393735 0.000000 40 H 4.970887 6.179653 6.022945 4.948343 0.000000 41 H 4.520043 6.286690 4.733833 2.493972 4.298048 42 H 6.246015 7.042925 4.522102 5.254213 4.318621 43 H 6.830367 5.623664 6.644711 8.319352 9.355839 44 H 7.183409 8.308058 3.708463 4.557886 6.825087 45 H 7.949711 6.655195 7.500021 9.294446 11.201731 46 H 5.631418 5.100167 4.218959 5.944179 9.440409 47 H 9.706764 8.492935 8.835925 10.724545 13.291404 48 H 7.932006 7.348978 6.309226 8.009167 11.863812 41 42 43 44 45 41 H 0.000000 42 H 6.042070 0.000000 43 H 10.463759 7.606388 0.000000 44 H 5.539912 4.166540 9.360697 0.000000 45 H 11.637184 9.364443 2.295326 10.334865 0.000000 46 H 8.426025 7.827516 4.765935 7.323036 4.294904 47 H 13.175538 11.236749 4.714740 11.497080 2.454857 48 H 10.459987 10.014336 6.315968 8.904297 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833753 0.0627198 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9423001683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9001828799 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3514. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 3340 2932. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3189. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3610 233. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000500 -0.000003444 -0.000002313 2 9 0.000000369 -0.000002247 -0.000000391 3 9 -0.000000377 0.000002005 0.000000452 4 8 -0.000000313 0.000001628 0.000000534 5 7 0.000000180 -0.000000879 0.000003380 6 7 -0.000000155 -0.000000508 -0.000001585 7 7 0.000000064 0.000000669 0.000004116 8 7 0.000000234 -0.000000807 0.000005642 9 7 -0.000000361 0.000001919 -0.000000558 10 6 -0.000000005 0.000000169 0.000000267 11 6 0.000000099 -0.000000418 -0.000001686 12 6 0.000000278 -0.000001360 0.000001495 13 6 -0.000000096 0.000000650 0.000000155 14 6 -0.000000278 0.000001152 -0.000003071 15 6 0.000000311 -0.000001142 -0.000001921 16 6 0.000000162 -0.000000568 -0.000000012 17 6 -0.000000442 0.000002372 0.000000551 18 6 0.000000131 -0.000001460 -0.000001875 19 6 -0.000000068 -0.000000172 -0.000000008 20 6 -0.000000441 0.000002863 0.000000674 21 6 0.000000361 -0.000001659 0.000004156 22 6 0.000000539 -0.000003279 -0.000002019 23 6 -0.000000212 0.000001558 0.000000399 24 6 0.000000171 -0.000000800 -0.000001513 25 6 -0.000000021 0.000000590 0.000005520 26 6 0.000000343 -0.000001768 -0.000001964 27 6 -0.000000188 0.000000921 -0.000000909 28 6 0.000000129 -0.000001058 -0.000001759 29 6 -0.000000238 0.000001580 -0.000000552 30 6 -0.000000110 0.000000630 -0.000001060 31 6 -0.000000272 0.000001327 -0.000000728 32 1 0.000000221 -0.000001395 -0.000002177 33 1 0.000000282 -0.000001474 0.000001609 34 1 0.000000472 -0.000002530 0.000001051 35 1 -0.000000443 0.000002153 -0.000002692 36 1 -0.000000373 0.000001735 -0.000003042 37 1 -0.000000224 0.000000699 -0.000004419 38 1 -0.000000248 0.000001830 0.000001885 39 1 -0.000000553 0.000003396 0.000000822 40 1 0.000000205 -0.000001175 -0.000000178 41 1 -0.000000721 0.000004212 0.000000941 42 1 0.000000568 -0.000002839 0.000003702 43 1 0.000000750 -0.000004352 -0.000002287 44 1 -0.000000138 0.000001635 0.000006535 45 1 0.000000457 -0.000003038 -0.000002601 46 1 -0.000000301 0.000001614 -0.000000456 47 1 0.000000264 -0.000001805 -0.000002115 48 1 -0.000000513 0.000002872 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006535 RMS 0.000001801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000039 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= 4.87D-11 DEPred=-3.41D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00182 0.00309 0.00350 0.00514 0.00607 Eigenvalues --- 0.00867 0.00941 0.01195 0.01487 0.01493 Eigenvalues --- 0.01731 0.01868 0.01953 0.02096 0.02104 Eigenvalues --- 0.02149 0.02164 0.02176 0.02196 0.02209 Eigenvalues --- 0.02212 0.02219 0.02232 0.02247 0.02260 Eigenvalues --- 0.02272 0.02280 0.02290 0.02323 0.02476 Eigenvalues --- 0.02516 0.02689 0.02844 0.03488 0.03929 Eigenvalues --- 0.04958 0.05229 0.05293 0.05569 0.05612 Eigenvalues --- 0.05695 0.05989 0.06490 0.06550 0.07001 Eigenvalues --- 0.07695 0.08288 0.08520 0.09303 0.12312 Eigenvalues --- 0.14490 0.15327 0.15498 0.15926 0.15985 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16009 Eigenvalues --- 0.16031 0.16078 0.16163 0.16436 0.17139 Eigenvalues --- 0.17479 0.19448 0.20571 0.21986 0.22155 Eigenvalues --- 0.22842 0.22933 0.23281 0.23898 0.24061 Eigenvalues --- 0.24166 0.24752 0.24848 0.25007 0.25195 Eigenvalues --- 0.25400 0.25857 0.26211 0.26660 0.27366 Eigenvalues --- 0.28574 0.29052 0.29791 0.30617 0.31964 Eigenvalues --- 0.32443 0.32698 0.33637 0.34511 0.34520 Eigenvalues --- 0.34589 0.34673 0.34830 0.34923 0.35074 Eigenvalues --- 0.35430 0.35489 0.35561 0.35587 0.35653 Eigenvalues --- 0.35730 0.35823 0.36046 0.36071 0.36222 Eigenvalues --- 0.36468 0.40472 0.41538 0.42116 0.42627 Eigenvalues --- 0.42956 0.43560 0.44241 0.45929 0.46386 Eigenvalues --- 0.46613 0.46815 0.47552 0.47831 0.47882 Eigenvalues --- 0.48047 0.49232 0.49733 0.50164 0.52119 Eigenvalues --- 0.52427 0.53557 0.55215 0.56408 0.61347 Eigenvalues --- 0.64303 0.65579 1.28917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-3.63313151D-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: 0.66925 0.33075 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001321 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 -0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 -0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 -0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 0.00000 -0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.84880 -0.00000 -0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 0.00000 -0.00000 0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 -0.00000 0.00000 2.61512 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 2.58424 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 2.04551 0.00000 -0.00000 0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 -0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 -0.00000 -0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 -0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 0.00000 0.00000 -0.00000 0.00000 1.95225 A7 1.79218 -0.00000 -0.00000 0.00000 -0.00000 1.79218 A8 1.79123 0.00000 -0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 -0.00000 0.00000 0.00000 1.87558 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 -0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91077 0.00000 0.00000 -0.00000 0.00000 1.91077 A14 1.92111 -0.00000 -0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 -0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 -0.00000 -0.00000 0.00000 -0.00000 1.96070 A17 1.85604 -0.00000 0.00000 -0.00000 0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 -0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 0.00000 -0.00000 0.00000 0.00000 1.87429 A21 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 -0.00000 -0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 -0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 -0.00000 -0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 0.00000 -0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 0.00000 -0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 -0.00000 0.00000 -0.00000 2.10705 A29 2.03143 -0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 0.00000 0.00000 -0.00000 0.00000 1.91847 A33 1.90018 -0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 0.00000 -0.00000 0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 -0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.456723D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763102 -1.701518 2.596169 2 9 0 -3.549691 -0.999419 1.766643 3 9 0 -6.991894 -0.956779 -1.398835 4 8 0 -0.814836 0.236352 -1.265759 5 7 0 -2.119017 2.019102 0.700630 6 7 0 1.555725 -1.052755 0.249885 7 7 0 -1.848816 2.725732 -0.421653 8 7 0 -3.658593 3.572134 0.623544 9 7 0 8.632998 0.990608 -1.670385 10 6 0 -1.514117 -0.222422 -0.134663 11 6 0 -0.878742 -1.580940 0.288741 12 6 0 -1.367022 0.817479 1.003914 13 6 0 -2.998757 -0.433019 -0.467686 14 6 0 -0.818932 -2.561894 -0.886675 15 6 0 0.489454 -1.408521 0.897784 16 6 0 -3.943049 -0.805873 0.487413 17 6 0 -3.470914 -0.247671 -1.767037 18 6 0 2.658961 -0.984349 1.074871 19 6 0 -5.286156 -0.988153 0.208283 20 6 0 -4.810084 -0.419952 -2.100246 21 6 0 -3.203592 2.529746 1.300520 22 6 0 2.417507 -1.300522 2.383249 23 6 0 -5.695428 -0.787289 -1.100556 24 6 0 3.953997 -0.573999 0.498485 25 6 0 -2.799147 3.644564 -0.421973 26 6 0 5.152197 -0.726575 1.207366 27 6 0 3.990384 -0.016978 -0.785719 28 6 0 6.357603 -0.323800 0.655607 29 6 0 5.190399 0.387298 -1.349038 30 6 0 6.379629 0.236266 -0.627189 31 6 0 7.625810 0.653167 -1.204248 32 1 0 -1.530274 -1.997726 1.061568 33 1 0 -0.312848 1.081527 1.107286 34 1 0 -1.734961 0.429357 1.952542 35 1 0 -0.160245 -2.178866 -1.666867 36 1 0 -1.815063 -2.714633 -1.308681 37 1 0 -0.436415 -3.527136 -0.546837 38 1 0 -1.012595 1.183185 -1.366197 39 1 0 -2.758080 0.032978 -2.532506 40 1 0 -5.983071 -1.274442 0.985473 41 1 0 -5.164000 -0.273637 -3.113395 42 1 0 -3.612915 2.120619 2.212756 43 1 0 3.102417 -1.307359 3.218116 44 1 0 -2.866809 4.390542 -1.200576 45 1 0 5.152734 -1.174263 2.194889 46 1 0 3.064077 0.097130 -1.336014 47 1 0 7.280631 -0.446723 1.210481 48 1 0 5.210037 0.820242 -2.342705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447610 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599969 4.266382 6.292640 0.000000 5 N 5.073725 3.506376 6.083465 2.957325 0.000000 6 N 2.560116 5.326225 8.705704 3.094921 4.810739 7 N 5.960696 4.643098 6.400549 2.824649 1.353460 8 N 7.159193 4.713559 5.975949 4.773244 2.188183 9 N 9.348064 12.813714 15.748120 9.486527 11.058270 10 C 3.851090 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107463 6.372450 2.392301 3.829913 12 C 3.663066 2.940564 6.368702 2.407079 1.449611 13 C 5.014766 2.369928 4.133583 2.419605 2.855135 14 C 3.920877 4.115637 6.398762 2.823810 5.019490 15 C 1.745062 4.151743 7.838947 3.014581 4.311796 16 C 5.234203 1.352264 3.588337 3.734375 3.369427 17 C 6.251249 3.613616 3.610499 2.745962 3.613207 18 C 2.534357 6.247090 9.962880 4.363018 5.655957 19 C 6.542508 2.333222 2.343790 4.864660 4.395083 20 C 7.399941 4.108187 2.353817 4.133898 4.586473 21 C 5.942807 3.576599 5.813226 4.189463 1.340496 22 C 1.715573 6.006523 10.146878 5.111290 5.867807 23 C 7.497613 3.587480 1.341089 4.989520 4.889868 24 C 3.981632 7.621977 11.115704 5.148883 6.606553 25 C 7.097844 5.188442 6.301249 4.033035 2.089245 26 C 4.705682 8.724109 12.422730 6.530625 7.788843 27 C 4.968923 8.020752 11.039455 4.835779 6.609058 28 C 6.079666 9.992263 13.521481 7.446429 8.794561 29 C 6.287191 9.381877 12.256315 6.007709 7.764759 30 C 6.759469 10.288281 13.446799 7.222748 8.784566 31 C 8.190512 11.681141 14.707381 8.451155 10.022774 32 H 2.775303 2.360464 6.080004 3.304452 4.075757 33 H 3.334634 3.904131 7.419231 2.568590 2.075250 34 H 3.345923 2.317154 6.386583 3.352811 2.059629 35 H 4.387927 4.966732 6.945268 2.534296 5.202381 36 H 4.787608 3.925367 5.467883 3.116186 5.151501 37 H 3.827558 4.629689 7.092738 3.850181 5.928581 38 H 5.212960 4.584245 6.350789 0.972465 2.488916 39 H 6.458367 4.491678 4.493329 2.328563 3.847890 40 H 6.948927 2.570448 2.608363 5.836198 5.085222 41 H 8.352754 5.191101 2.597613 4.752797 5.392158 42 H 5.822823 3.152404 5.825072 4.845593 2.128041 43 H 2.452463 6.815580 11.105595 6.150857 6.683296 44 H 8.043924 6.190508 6.756439 4.633803 3.130097 45 H 4.439358 8.714710 12.667049 7.041152 8.081384 46 H 4.898131 7.387207 10.111242 3.882047 5.891211 47 H 6.780327 10.858668 14.518046 8.493229 9.731065 48 H 7.108233 9.845340 12.366721 6.148157 8.025845 6 7 8 9 10 6 N 0.000000 7 N 5.130188 0.000000 8 N 6.979852 2.254800 0.000000 9 N 7.612526 10.697589 12.767520 0.000000 10 C 3.203320 2.980939 4.424060 10.334110 0.000000 11 C 2.491409 4.471367 5.864626 10.046105 1.558378 12 C 3.550886 2.430183 3.603345 10.352886 1.548996 13 C 4.652127 3.361873 4.203262 11.780107 1.536037 14 C 3.034513 5.407023 6.926091 10.127855 2.553808 15 C 1.297412 4.929550 6.487559 8.869533 2.546973 16 C 5.509436 4.205288 4.389350 12.885666 2.574316 17 C 5.475695 3.644500 4.510100 12.167471 2.548399 18 C 1.379280 6.026968 7.802354 6.864838 4.411132 19 C 6.842313 5.099517 4.859797 14.184067 3.864225 20 C 6.815210 4.634880 4.968070 13.523717 3.842647 21 C 6.048905 2.199934 1.323592 12.300410 3.533908 22 C 2.314152 6.502284 7.984881 7.766180 4.791644 23 C 7.380609 5.253442 5.111339 14.449547 4.328439 24 C 2.458194 6.738510 8.669347 5.389345 5.515864 25 C 6.440583 1.321886 1.355359 11.802370 4.085025 26 C 3.736010 7.974102 9.820884 4.831785 6.818721 27 C 2.841280 6.461522 8.565898 4.832362 5.546676 28 C 4.873809 8.820739 10.747256 3.509321 7.911939 29 C 4.223879 7.475216 9.609313 3.509806 6.840833 30 C 5.069603 8.599244 10.651678 2.595181 7.922386 31 C 6.470750 9.730186 11.798260 1.159990 9.243859 32 H 3.327941 4.961095 5.978708 10.940100 2.140779 33 H 2.963421 2.720342 4.198945 9.367597 2.164664 34 H 3.990528 3.305011 3.917096 10.997053 2.197729 35 H 2.808313 5.334502 7.110444 9.347016 2.829892 36 H 4.068560 5.512307 6.830486 11.091512 2.771282 37 H 3.275050 6.411622 7.883645 10.194441 3.500352 38 H 3.769273 1.992707 4.082579 9.652309 1.934924 39 H 5.246850 3.540252 4.826717 11.463724 2.713360 40 H 7.577842 5.922285 5.387346 15.027093 4.725781 41 H 7.554693 5.218442 5.569643 13.929743 4.711382 42 H 6.374795 3.227741 2.152807 12.896437 3.924942 43 H 3.356706 7.350404 8.732268 7.730810 5.807805 44 H 7.161852 2.101101 2.150378 12.001076 4.923960 45 H 4.091000 8.430774 10.130987 5.633760 7.125989 46 H 2.472334 5.646426 7.817277 5.650043 4.743967 47 H 5.836486 9.801792 11.668861 3.492020 8.899849 48 H 4.856298 7.559678 9.748032 3.492521 7.153799 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900491 3.870882 2.495283 0.000000 16 C 3.167045 3.088358 1.393887 3.838207 4.492067 17 C 3.566957 3.638553 1.394847 3.628178 4.912571 18 C 3.672774 4.411368 5.890095 4.293257 2.217667 19 C 4.447828 4.387818 2.448940 4.861244 5.831792 20 C 4.744534 4.798095 2.438510 4.689346 6.168513 21 C 4.829737 2.528403 3.456368 6.032845 5.413939 22 C 3.915463 4.550951 6.181934 4.770535 2.436321 23 C 5.075480 5.073378 2.792502 5.193764 6.529323 24 C 4.940981 5.523126 7.020979 5.352686 3.585935 25 C 5.612394 3.475132 4.082721 6.531257 6.171736 26 C 6.160035 6.702665 8.326465 6.588459 4.722506 27 C 5.225785 5.709721 7.008732 5.442087 4.126389 28 C 7.353889 7.816244 9.424181 7.674005 5.972474 29 C 6.587165 6.980058 8.277196 6.709960 5.511085 30 C 7.538243 7.937815 9.403590 7.727633 6.302779 31 C 8.918949 9.261426 10.705314 9.041634 7.719889 32 H 1.093373 2.820524 2.635027 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184080 2.624485 34 H 2.746386 1.088996 2.863280 4.224671 3.072187 35 H 2.167523 4.191356 3.541633 1.090540 2.755535 36 H 2.171110 4.245545 2.704472 1.092564 3.447494 37 H 2.163683 4.706011 4.018136 1.092475 2.726296 38 H 3.224457 2.424208 2.713720 3.780616 3.754823 39 H 3.754475 3.880303 2.130390 3.633513 4.938753 40 H 5.160771 5.067976 3.424295 5.641880 6.474508 41 H 5.625568 5.706121 3.422494 5.392033 7.024177 42 H 4.987893 2.864176 3.752735 6.272060 5.568969 43 H 4.950324 5.421579 7.181499 5.813789 3.495962 44 H 6.467540 4.458241 4.880704 7.254564 7.021164 45 H 6.338571 6.920454 8.607297 6.861658 4.845982 46 H 4.582747 5.062490 6.147602 4.727586 3.726328 47 H 8.289235 8.742013 10.415481 8.629887 6.866071 48 H 7.054318 7.379537 8.512969 7.064512 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796654 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512021 4.146735 6.838809 4.231509 4.779827 22 C 6.655489 7.280582 1.367523 8.010898 8.550743 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900457 7.769709 1.475712 9.253982 9.142552 25 C 4.684217 4.172524 7.311520 5.295706 4.835365 26 C 9.124040 9.134247 2.510025 10.489319 10.501494 27 C 8.073573 7.529089 2.484006 9.380055 8.907223 28 C 10.313297 10.122981 3.780484 11.671272 11.503096 29 C 9.392341 8.694610 3.763632 10.680605 10.061094 30 C 10.434848 9.928073 4.269693 11.759582 11.305317 31 C 11.782572 11.147445 5.704860 13.092290 12.514227 32 H 2.751663 3.850945 4.310081 3.981707 4.821161 33 H 4.138222 4.472346 3.619467 5.461280 5.724320 34 H 2.923704 4.160188 4.698449 4.202709 5.157790 35 H 4.564606 3.834068 4.109979 5.586497 4.990250 36 H 3.376039 3.006299 5.356501 4.162980 3.855163 37 H 4.557567 4.631626 4.321696 5.525996 5.585396 38 H 3.997472 2.872517 4.912977 5.045496 4.186861 39 H 3.350781 1.082977 6.587296 3.865981 2.145394 40 H 2.151584 3.865424 8.647362 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413232 4.633326 7.090278 4.059816 5.146814 43 H 7.572767 8.317654 2.212348 8.917911 9.574975 44 H 5.568692 4.711564 8.037490 6.063702 5.265603 45 H 9.261989 9.535341 2.740330 10.627873 10.875428 46 H 7.296582 6.558260 2.673215 8.560905 7.928042 47 H 11.252680 11.158000 4.654811 12.618308 12.535830 48 H 9.717653 8.765314 4.630805 10.952073 10.099490 21 22 23 24 25 21 C 0.000000 22 C 6.887671 0.000000 23 C 4.793446 8.844208 0.000000 24 C 7.842677 2.537908 9.783345 0.000000 25 C 2.091263 7.715998 5.337625 8.015514 0.000000 26 C 8.968362 3.031608 11.090589 1.400527 9.218757 27 C 7.911479 3.763481 9.721495 1.400276 7.722496 28 C 9.998754 4.411699 12.189114 2.421695 10.037687 29 C 9.059212 4.946477 10.951832 2.422007 8.677676 30 C 10.040630 5.207962 12.127602 2.794165 9.793290 31 C 11.272594 6.619174 13.399293 4.229355 10.873828 32 H 4.832711 4.221126 4.846488 5.693969 5.970458 33 H 3.238994 3.841494 6.110582 4.617074 3.884517 34 H 2.644550 4.518958 5.146545 5.956950 4.136227 35 H 6.343372 4.880547 5.735455 4.918469 6.513517 36 H 6.019921 5.791780 4.337649 6.413285 6.495695 37 H 6.910558 4.657047 5.955719 5.393462 7.551912 38 H 3.704738 5.656213 5.087461 5.588539 3.184606 39 H 4.596131 7.261513 3.369174 7.389676 4.183251 40 H 4.721928 8.516113 2.161383 9.973621 6.026185 41 H 5.584336 9.420555 2.144243 9.811920 5.309292 42 H 1.080325 6.935363 4.875533 8.213273 3.150623 43 H 7.626683 1.079884 9.814452 2.942686 8.520578 44 H 3.135518 8.553128 5.900934 8.605630 1.080409 45 H 9.184104 2.744611 11.344264 2.162192 9.659269 46 H 7.221677 4.025469 8.807189 2.146568 6.913549 47 H 10.898918 5.074873 13.184650 3.404355 11.000248 48 H 9.326556 5.884769 11.093072 3.404981 8.707068 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453951 2.454156 1.435191 32 H 6.803859 6.149268 8.073749 7.527735 8.391017 33 H 5.757253 4.827835 6.831828 6.066399 6.965064 34 H 7.023134 6.362143 8.230363 7.672210 8.516975 35 H 6.212279 4.762133 7.163624 5.942693 7.048670 36 H 7.669784 6.422932 8.738821 7.661599 8.736430 37 H 6.492531 5.654629 7.606965 6.901257 7.786405 38 H 6.948026 5.177562 7.789641 6.253867 7.489176 39 H 8.782713 6.971050 9.663697 8.043908 9.336449 40 H 11.150946 10.207260 12.381631 11.535066 12.558633 41 H 11.193662 9.449165 12.122510 10.524418 11.819332 42 H 9.270626 8.448097 10.383214 9.653451 10.557794 43 H 2.929509 4.299332 4.257942 5.300040 5.282922 44 H 9.812621 8.162073 10.524268 8.998144 10.152999 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279431 3.311497 0.000000 34 H 9.881268 2.593542 1.778255 0.000000 35 H 8.298017 3.058455 4.283617 4.731033 0.000000 36 H 10.024125 2.492617 4.743879 4.530636 1.775885 37 H 9.105306 2.474386 4.898078 4.856640 1.774421 38 H 8.656165 4.034876 2.572567 3.479095 3.481420 39 H 10.486853 4.306813 4.508515 4.617309 3.519990 40 H 13.918054 4.511800 6.141406 4.678097 6.462058 41 H 12.964685 5.797135 6.571477 6.157616 5.546161 42 H 11.838001 4.756406 3.632109 2.540628 6.742253 43 H 6.622843 5.156465 4.671874 5.293211 5.938649 44 H 11.138359 6.907502 4.774780 5.187892 7.120395 45 H 4.583639 6.828258 6.011993 7.076064 6.644557 46 H 4.597385 5.589712 4.282800 5.827156 3.960540 47 H 2.675785 8.947616 7.746426 9.088403 8.163706 48 H 2.675810 8.059888 6.517128 8.175263 6.187999 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979981 4.815647 0.000000 39 H 3.152205 4.691207 2.393736 0.000000 40 H 4.970873 6.179644 6.022950 4.948343 0.000000 41 H 4.520048 6.286696 4.733836 2.493972 4.298048 42 H 6.245995 7.042914 4.522096 5.254188 4.318600 43 H 6.830368 5.623665 6.644701 8.319350 9.355847 44 H 7.183409 8.308057 3.708461 4.557874 6.825097 45 H 7.949714 6.655198 7.500012 9.294444 11.201736 46 H 5.631409 5.100152 4.218967 5.944176 9.440414 47 H 9.706764 8.492933 8.835919 10.724542 13.291409 48 H 7.931997 7.348963 6.309234 8.009163 11.863816 41 42 43 44 45 41 H 0.000000 42 H 6.042037 0.000000 43 H 10.463760 7.606410 0.000000 44 H 5.539903 4.166540 9.360693 0.000000 45 H 11.637183 9.364464 2.295323 10.334859 0.000000 46 H 8.426020 7.827548 4.765937 7.323056 4.294904 47 H 13.175535 11.236777 4.714739 11.497081 2.454856 48 H 10.459980 10.014374 6.315969 8.904321 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833756 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9421500932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9000327828 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3008. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3366 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3008. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3519 3020. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000565 -0.000003472 -0.000002278 2 9 0.000000394 -0.000002246 -0.000000357 3 9 -0.000000315 0.000001998 0.000000463 4 8 -0.000000226 0.000001667 0.000000664 5 7 0.000000232 -0.000000922 0.000003184 6 7 0.000000201 -0.000000328 -0.000001638 7 7 -0.000000153 0.000000451 0.000003934 8 7 0.000000398 -0.000000704 0.000005696 9 7 -0.000000453 0.000001911 -0.000000487 10 6 -0.000000014 0.000000196 0.000000111 11 6 -0.000000014 -0.000000366 -0.000001830 12 6 0.000000276 -0.000001358 0.000001492 13 6 -0.000000109 0.000000687 0.000000263 14 6 -0.000000258 0.000001141 -0.000003078 15 6 0.000000086 -0.000001309 -0.000001757 16 6 0.000000045 -0.000000567 -0.000000012 17 6 -0.000000415 0.000002384 0.000000547 18 6 0.000000299 -0.000001529 -0.000001714 19 6 0.000000029 -0.000000130 0.000000013 20 6 -0.000000502 0.000002833 0.000000674 21 6 0.000000334 -0.000001522 0.000004229 22 6 0.000000513 -0.000003218 -0.000002259 23 6 -0.000000267 0.000001592 0.000000368 24 6 0.000000083 -0.000000806 -0.000001539 25 6 0.000000000 0.000000583 0.000005621 26 6 0.000000154 -0.000001781 -0.000002066 27 6 -0.000000186 0.000000863 -0.000000720 28 6 0.000000113 -0.000001157 -0.000001597 29 6 -0.000000479 0.000001621 -0.000000621 30 6 -0.000000233 0.000000595 -0.000000971 31 6 0.000000133 0.000001445 -0.000000952 32 1 0.000000189 -0.000001392 -0.000002131 33 1 0.000000317 -0.000001476 0.000001611 34 1 0.000000450 -0.000002565 0.000001100 35 1 -0.000000427 0.000002165 -0.000002711 36 1 -0.000000361 0.000001736 -0.000003032 37 1 -0.000000208 0.000000696 -0.000004417 38 1 -0.000000303 0.000001773 0.000001923 39 1 -0.000000569 0.000003336 0.000000776 40 1 0.000000200 -0.000001142 -0.000000190 41 1 -0.000000696 0.000004182 0.000000936 42 1 0.000000598 -0.000002819 0.000003762 43 1 0.000000681 -0.000004337 -0.000002333 44 1 -0.000000156 0.000001605 0.000006539 45 1 0.000000495 -0.000003077 -0.000002617 46 1 -0.000000273 0.000001654 -0.000000457 47 1 0.000000315 -0.000001833 -0.000002131 48 1 -0.000000484 0.000002944 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006539 RMS 0.000001803 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 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= -4.41D-11 DEPred=-9.46D-12 R= 4.66D+00 Trust test= 4.66D+00 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00144 0.00306 0.00366 0.00487 0.00672 Eigenvalues --- 0.00862 0.00956 0.01186 0.01490 0.01503 Eigenvalues --- 0.01738 0.01879 0.01962 0.02100 0.02105 Eigenvalues --- 0.02149 0.02164 0.02182 0.02197 0.02208 Eigenvalues --- 0.02213 0.02222 0.02234 0.02247 0.02259 Eigenvalues --- 0.02274 0.02283 0.02290 0.02322 0.02473 Eigenvalues --- 0.02515 0.02700 0.02889 0.03575 0.03950 Eigenvalues --- 0.04972 0.05177 0.05298 0.05574 0.05612 Eigenvalues --- 0.05694 0.06026 0.06480 0.06562 0.06981 Eigenvalues --- 0.07719 0.08356 0.08488 0.09307 0.12292 Eigenvalues --- 0.14621 0.15333 0.15464 0.15924 0.15975 Eigenvalues --- 0.16001 0.16004 0.16005 0.16005 0.16009 Eigenvalues --- 0.16031 0.16084 0.16164 0.16440 0.17147 Eigenvalues --- 0.17561 0.19415 0.20495 0.21984 0.22234 Eigenvalues --- 0.22834 0.23127 0.23373 0.23937 0.24129 Eigenvalues --- 0.24204 0.24823 0.24845 0.25005 0.25144 Eigenvalues --- 0.25396 0.25872 0.26179 0.26682 0.27425 Eigenvalues --- 0.28532 0.29114 0.29804 0.30505 0.32038 Eigenvalues --- 0.32461 0.32667 0.33736 0.34516 0.34520 Eigenvalues --- 0.34593 0.34643 0.34701 0.34913 0.35112 Eigenvalues --- 0.35427 0.35490 0.35560 0.35592 0.35660 Eigenvalues --- 0.35745 0.35814 0.36049 0.36059 0.36249 Eigenvalues --- 0.36367 0.40664 0.41540 0.42171 0.42656 Eigenvalues --- 0.42984 0.43554 0.44270 0.45966 0.46322 Eigenvalues --- 0.46601 0.46806 0.47511 0.47799 0.47939 Eigenvalues --- 0.48028 0.49239 0.50038 0.50315 0.52038 Eigenvalues --- 0.52430 0.53561 0.55213 0.56430 0.61253 Eigenvalues --- 0.64020 0.65406 1.28911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.52808322D-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: 0.39638 0.60362 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001425 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 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 -0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 -0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 -0.00000 0.00000 2.45175 R11 2.60646 0.00000 -0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 0.00000 0.00000 2.49800 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.473822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763097 -1.701533 2.596161 2 9 0 -3.549687 -0.999400 1.766647 3 9 0 -6.991900 -0.956771 -1.398819 4 8 0 -0.814839 0.236342 -1.265771 5 7 0 -2.119006 2.019099 0.700622 6 7 0 1.555723 -1.052761 0.249880 7 7 0 -1.848820 2.725721 -0.421669 8 7 0 -3.658570 3.572145 0.623558 9 7 0 8.632993 0.990633 -1.670367 10 6 0 -1.514116 -0.222428 -0.134672 11 6 0 -0.878744 -1.580947 0.288733 12 6 0 -1.367012 0.817476 1.003902 13 6 0 -2.998758 -0.433020 -0.467687 14 6 0 -0.818935 -2.561900 -0.886685 15 6 0 0.489451 -1.408531 0.897777 16 6 0 -3.943048 -0.805863 0.487418 17 6 0 -3.470919 -0.247681 -1.767038 18 6 0 2.658958 -0.984355 1.074869 19 6 0 -5.286158 -0.988139 0.208294 20 6 0 -4.810091 -0.419960 -2.100242 21 6 0 -3.203565 2.529756 1.300531 22 6 0 2.417502 -1.300533 2.383246 23 6 0 -5.695433 -0.787284 -1.100546 24 6 0 3.953993 -0.574000 0.498486 25 6 0 -2.799144 3.644562 -0.421976 26 6 0 5.152192 -0.726571 1.207372 27 6 0 3.990382 -0.016978 -0.785717 28 6 0 6.357597 -0.323790 0.655616 29 6 0 5.190396 0.387304 -1.349032 30 6 0 6.379625 0.236277 -0.627179 31 6 0 7.625806 0.653186 -1.204234 32 1 0 -1.530277 -1.997732 1.061558 33 1 0 -0.312836 1.081521 1.107266 34 1 0 -1.734944 0.429356 1.952534 35 1 0 -0.160245 -2.178874 -1.666875 36 1 0 -1.815065 -2.714636 -1.308693 37 1 0 -0.436421 -3.527144 -0.546846 38 1 0 -1.012602 1.183173 -1.366215 39 1 0 -2.758086 0.032958 -2.532512 40 1 0 -5.983072 -1.274419 0.985488 41 1 0 -5.164009 -0.273651 -3.113392 42 1 0 -3.612874 2.120637 2.212776 43 1 0 3.102410 -1.307371 3.218113 44 1 0 -2.866814 4.390536 -1.200582 45 1 0 5.152728 -1.174260 2.194894 46 1 0 3.064076 0.097126 -1.336014 47 1 0 7.280625 -0.446709 1.210493 48 1 0 5.210035 0.820249 -2.342698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447604 0.000000 3 F 8.755256 4.676626 0.000000 4 O 4.599974 4.266382 6.292639 0.000000 5 N 5.073725 3.506365 6.083465 2.957326 0.000000 6 N 2.560116 5.326222 8.705704 3.094923 4.810731 7 N 5.960704 4.643082 6.400535 2.824648 1.353460 8 N 7.159188 4.713548 5.975967 4.773253 2.188183 9 N 9.348064 12.813703 15.748124 9.486526 11.058247 10 C 3.851091 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107469 6.372449 2.392301 3.829913 12 C 3.663066 2.940559 6.368704 2.407079 1.449611 13 C 5.014763 2.369928 4.133583 2.419605 2.855135 14 C 3.920876 4.115651 6.398767 2.823807 5.019491 15 C 1.745062 4.151742 7.838945 3.014584 4.311794 16 C 5.234198 1.352264 3.588337 3.734375 3.369421 17 C 6.251246 3.613616 3.610499 2.745962 3.613213 18 C 2.534357 6.247083 9.962879 4.363022 5.655947 19 C 6.542501 2.333222 2.343790 4.864660 4.395078 20 C 7.399936 4.108187 2.353817 4.133898 4.586479 21 C 5.942800 3.576592 5.813247 4.189471 1.340496 22 C 1.715573 6.006514 10.146873 5.111295 5.867801 23 C 7.497606 3.587481 1.341089 4.989520 4.889869 24 C 3.981632 7.621969 11.115704 5.148885 6.606538 25 C 7.097848 5.188427 6.301245 4.033040 2.089245 26 C 4.705682 8.724100 12.422729 6.530627 7.788827 27 C 4.968923 8.020745 11.039458 4.835780 6.609042 28 C 6.079665 9.992253 13.521481 7.446430 8.794542 29 C 6.287191 9.381868 12.256319 6.007708 7.764741 30 C 6.759469 10.288272 13.446801 7.222749 8.784546 31 C 8.190512 11.681131 14.707384 8.451155 10.022752 32 H 2.775303 2.360473 6.079998 3.304452 4.075758 33 H 3.334641 3.904129 7.419232 2.568587 2.075251 34 H 3.345916 2.317151 6.386587 3.352810 2.059628 35 H 4.387925 4.966744 6.945279 2.534294 5.202381 36 H 4.787607 3.925387 5.467891 3.116179 5.151503 37 H 3.827557 4.629704 7.092741 3.850179 5.928581 38 H 5.212970 4.584240 6.350782 0.972465 2.488919 39 H 6.458365 4.491678 4.493329 2.328564 3.847901 40 H 6.948920 2.570449 2.608363 5.836197 5.085215 41 H 8.352750 5.191101 2.597614 4.752797 5.392166 42 H 5.822808 3.152405 5.825108 4.845602 2.128041 43 H 2.452463 6.815570 11.105588 6.150862 6.683289 44 H 8.043930 6.190491 6.756428 4.633808 3.130097 45 H 4.439358 8.714700 12.667047 7.041154 8.081368 46 H 4.898131 7.387201 10.111246 3.882048 5.891198 47 H 6.780327 10.858657 14.518045 8.493231 9.731045 48 H 7.108233 9.845332 12.366727 6.148156 8.025826 6 7 8 9 10 6 N 0.000000 7 N 5.130187 0.000000 8 N 6.979845 2.254800 0.000000 9 N 7.612527 10.697579 12.767490 0.000000 10 C 3.203318 2.980935 4.424067 10.334104 0.000000 11 C 2.491409 4.471365 5.864630 10.046106 1.558378 12 C 3.550875 2.430184 3.603346 10.352864 1.548996 13 C 4.652127 3.361863 4.203274 11.780105 1.536037 14 C 3.034515 5.407018 6.926101 10.127862 2.553808 15 C 1.297412 4.929553 6.487557 8.869534 2.546973 16 C 5.509435 4.205272 4.389352 12.885661 2.574316 17 C 5.475696 3.644495 4.510125 12.167475 2.548398 18 C 1.379280 6.026969 7.802341 6.864838 4.411130 19 C 6.842313 5.099500 4.859801 14.184064 3.864225 20 C 6.815211 4.634872 4.968097 13.523723 3.842647 21 C 6.048894 2.199934 1.323592 12.300376 3.533915 22 C 2.314152 6.502290 7.984869 7.766180 4.791643 23 C 7.380609 5.253428 5.111356 14.449550 4.328439 24 C 2.458194 6.738508 8.669329 5.389345 5.515860 25 C 6.440582 1.321886 1.355359 11.802355 4.085027 26 C 3.736011 7.974100 9.820861 4.831785 6.818717 27 C 2.841280 6.461518 8.565881 4.832362 5.546672 28 C 4.873809 8.820734 10.747229 3.509321 7.911934 29 C 4.223879 7.475210 9.609293 3.509806 6.840828 30 C 5.069603 8.599237 10.651652 2.595181 7.922381 31 C 6.470750 9.730178 11.798232 1.159990 9.243854 32 H 3.327941 4.961093 5.978712 10.940101 2.140778 33 H 2.963407 2.720347 4.198942 9.367570 2.164663 34 H 3.990513 3.305011 3.917095 10.997026 2.197729 35 H 2.808314 5.334499 7.110455 9.347022 2.829893 36 H 4.068562 5.512299 6.830499 11.091518 2.771281 37 H 3.275055 6.411619 7.883652 10.194454 3.500352 38 H 3.769278 1.992707 4.082588 9.652310 1.934924 39 H 5.246851 3.540254 4.826747 11.463731 2.713360 40 H 7.577841 5.922267 5.387344 15.027088 4.725781 41 H 7.554695 5.218437 5.569676 13.929753 4.711382 42 H 6.374779 3.227741 2.152807 12.896394 3.924952 43 H 3.356706 7.350410 8.732253 7.730809 5.807804 44 H 7.161854 2.101101 2.150378 12.001067 4.923961 45 H 4.091000 8.430773 10.130964 5.633760 7.125986 46 H 2.472333 5.646423 7.817266 5.650043 4.743963 47 H 5.836487 9.801787 11.668832 3.492020 8.899845 48 H 4.856298 7.559670 9.748013 3.492521 7.153794 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526731 2.528223 0.000000 14 C 1.532140 3.910868 3.075601 0.000000 15 C 1.507521 2.900486 3.870881 2.495283 0.000000 16 C 3.167048 3.088357 1.393887 3.838217 4.492066 17 C 3.566954 3.638557 1.394847 3.628175 4.912570 18 C 3.672774 4.411356 5.890093 4.293259 2.217667 19 C 4.447830 4.387818 2.448940 4.861254 5.831790 20 C 4.744531 4.798099 2.438510 4.689345 6.168512 21 C 4.829742 2.528403 3.456383 6.032855 5.413934 22 C 3.915463 4.550944 6.181931 4.770536 2.436321 23 C 5.075479 5.073380 2.792502 5.193769 6.529321 24 C 4.940981 5.523110 7.020977 5.352690 3.585935 25 C 5.612395 3.475133 4.082720 6.531260 6.171738 26 C 6.160036 6.702648 8.326463 6.588464 4.722506 27 C 5.225785 5.709704 7.008731 5.442090 4.126389 28 C 7.353889 7.816225 9.424178 7.674011 5.972474 29 C 6.587165 6.980039 8.277194 6.709965 5.511085 30 C 7.538243 7.937795 9.403588 7.727638 6.302779 31 C 8.918950 9.261405 10.705312 9.041640 7.719889 32 H 1.093373 2.820527 2.635024 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184077 2.624482 34 H 2.746385 1.088996 2.863283 4.224671 3.072178 35 H 2.167523 4.191354 3.541640 1.090540 2.755535 36 H 2.171110 4.245546 2.704476 1.092564 3.447494 37 H 2.163683 4.706010 4.018139 1.092475 2.726297 38 H 3.224458 2.424210 2.713715 3.780613 3.754830 39 H 3.754469 3.880307 2.130390 3.633504 4.938752 40 H 5.160774 5.067975 3.424295 5.641893 6.474506 41 H 5.625564 5.706125 3.422494 5.392030 7.024175 42 H 4.987899 2.864176 3.752757 6.272074 5.568960 43 H 4.950324 5.421571 7.181495 5.813790 3.495962 44 H 6.467541 4.458241 4.880700 7.254565 7.021168 45 H 6.338572 6.920439 8.607294 6.861664 4.845983 46 H 4.582746 5.062475 6.147601 4.727588 3.726328 47 H 8.289236 8.741994 10.415478 8.629893 6.866071 48 H 7.054318 7.379518 8.512969 7.064516 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630493 6.796654 0.000000 19 C 1.383863 2.783039 7.992236 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512028 4.146760 6.838792 4.231519 4.779854 22 C 6.655483 7.280580 1.367523 8.010891 8.550741 23 C 2.364916 2.384082 8.635225 1.385969 1.384973 24 C 7.900453 7.769711 1.475712 9.253979 9.142554 25 C 4.684207 4.172533 7.311518 5.295696 4.835372 26 C 9.124035 9.134248 2.510025 10.489314 10.501495 27 C 8.073570 7.529092 2.484006 9.380053 8.907227 28 C 10.313292 10.122983 3.780483 11.671268 11.503098 29 C 9.392337 8.694613 3.763632 10.680603 10.061099 30 C 10.434844 9.928076 4.269693 11.759579 11.305321 31 C 11.782568 11.147448 5.704861 13.092288 12.514232 32 H 2.751664 3.850938 4.310081 3.981705 4.821154 33 H 4.138221 4.472348 3.619454 5.461280 5.724322 34 H 2.923705 4.160192 4.698431 4.202711 5.157795 35 H 4.564618 3.834071 4.109980 5.586510 4.990256 36 H 3.376054 3.006293 5.356503 4.162995 3.855161 37 H 4.557576 4.631621 4.321701 5.526005 5.585393 38 H 3.997466 2.872512 4.912985 5.045489 4.186855 39 H 3.350781 1.082977 6.587298 3.865980 2.145394 40 H 2.151584 3.865424 8.647358 1.082440 3.409944 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413251 4.633358 7.090253 4.059842 5.146852 43 H 7.572760 8.317652 2.212348 8.917903 9.574971 44 H 5.568679 4.711568 8.037493 6.063686 5.265603 45 H 9.261984 9.535341 2.740330 10.627867 10.875427 46 H 7.296580 6.558264 2.673215 8.560905 7.928047 47 H 11.252674 11.158001 4.654811 12.618303 12.535832 48 H 9.717651 8.765319 4.630805 10.952073 10.099496 21 22 23 24 25 21 C 0.000000 22 C 6.887654 0.000000 23 C 4.793467 8.844204 0.000000 24 C 7.842654 2.537908 9.783344 0.000000 25 C 2.091263 7.715998 5.337621 8.015508 0.000000 26 C 8.968334 3.031607 11.090588 1.400527 9.218748 27 C 7.911457 3.763481 9.721497 1.400276 7.722489 28 C 9.998723 4.411699 12.189113 2.421695 10.037675 29 C 9.059186 4.946477 10.951834 2.422007 8.677667 30 C 10.040599 5.207962 12.127604 2.794165 9.793278 31 C 11.272561 6.619174 13.399295 4.229356 10.873814 32 H 4.832716 4.221126 4.846483 5.693969 5.970458 33 H 3.238989 3.841490 6.110583 4.617054 3.884519 34 H 2.644548 4.518942 5.146550 5.956928 4.136226 35 H 6.343381 4.880547 5.735465 4.918472 6.513521 36 H 6.019936 5.791781 4.337657 6.413288 6.495697 37 H 6.910565 4.657049 5.955722 5.393470 7.551914 38 H 3.704745 5.656223 5.087454 5.588545 3.184612 39 H 4.596158 7.261514 3.369174 7.389679 4.183268 40 H 4.721933 8.516105 2.161383 9.973616 6.026170 41 H 5.584367 9.420553 2.144243 9.811924 5.309303 42 H 1.080325 6.935337 4.875568 8.213242 3.150622 43 H 7.626663 1.079884 9.814446 2.942686 8.520577 44 H 3.135517 8.553133 5.900924 8.605630 1.080409 45 H 9.184076 2.744610 11.344262 2.162192 9.659261 46 H 7.221661 4.025469 8.807192 2.146568 6.913545 47 H 10.898884 5.074873 13.184649 3.404355 11.000235 48 H 9.326532 5.884769 11.093076 3.404982 8.707058 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803859 6.149267 8.073750 7.527735 8.391018 33 H 5.757234 4.827812 6.831805 6.066374 6.965039 34 H 7.023110 6.362121 8.230338 7.672186 8.516949 35 H 6.212283 4.762136 7.163628 5.942697 7.048675 36 H 7.669789 6.422934 8.738826 7.661602 8.736435 37 H 6.492540 5.654636 7.606976 6.901266 7.786416 38 H 6.948032 5.177566 7.789646 6.253869 7.489179 39 H 8.782717 6.971055 9.663701 8.043914 9.336455 40 H 11.150940 10.207257 12.381625 11.535063 12.558629 41 H 11.193665 9.449171 12.122515 10.524426 11.819339 42 H 9.270588 8.448068 10.383172 9.653418 10.557755 43 H 2.929508 4.299333 4.257941 5.300040 5.282922 44 H 9.812619 8.162073 10.524263 8.998141 10.152994 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797706 0.000000 33 H 8.279404 3.311503 0.000000 34 H 9.881241 2.593546 1.778255 0.000000 35 H 8.298023 3.058455 4.283610 4.731031 0.000000 36 H 10.024131 2.492618 4.743876 4.530641 1.775885 37 H 9.105318 2.474386 4.898076 4.856639 1.774421 38 H 8.656166 4.034876 2.572570 3.479096 3.481418 39 H 10.486859 4.306804 4.508517 4.617314 3.519987 40 H 13.918049 4.511801 6.141405 4.678099 6.462072 41 H 12.964694 5.797126 6.571479 6.157622 5.546165 42 H 11.837960 4.756414 3.632102 2.540625 6.742265 43 H 6.622843 5.156464 4.671872 5.293195 5.938648 44 H 11.138352 6.907501 4.774783 5.187891 7.120400 45 H 4.583639 6.828259 6.011977 7.076041 6.644561 46 H 4.597385 5.589711 4.282778 5.827137 3.960542 47 H 2.675785 8.947617 7.746404 9.088377 8.163712 48 H 2.675810 8.059888 6.517102 8.175240 6.188003 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979972 4.815645 0.000000 39 H 3.152190 4.691197 2.393734 0.000000 40 H 4.970892 6.179656 6.022942 4.948343 0.000000 41 H 4.520041 6.286689 4.733830 2.493972 4.298048 42 H 6.246017 7.042925 4.522104 5.254220 4.318620 43 H 6.830369 5.623667 6.644712 8.319351 9.355837 44 H 7.183407 8.308058 3.708465 4.557888 6.825077 45 H 7.949719 6.655208 7.500019 9.294446 11.201729 46 H 5.631410 5.100157 4.218971 5.944182 9.440413 47 H 9.706770 8.492945 8.835924 10.724546 13.291402 48 H 7.932000 7.348971 6.309235 8.009170 11.863815 41 42 43 44 45 41 H 0.000000 42 H 6.042078 0.000000 43 H 10.463758 7.606378 0.000000 44 H 5.539909 4.166540 9.360697 0.000000 45 H 11.637185 9.364424 2.295321 10.334857 0.000000 46 H 8.426027 7.827526 4.765937 7.323057 4.294904 47 H 13.175540 11.236732 4.714738 11.497075 2.454856 48 H 10.459990 10.014343 6.315970 8.904318 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833755 0.0627198 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9423878379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9002705448 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.55D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 3.71D-15 for 3447 3026. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000536 -0.000003419 -0.000002306 2 9 0.000000375 -0.000002298 -0.000000406 3 9 -0.000000404 0.000001982 0.000000413 4 8 -0.000000292 0.000001695 0.000000564 5 7 0.000000137 -0.000000852 0.000003330 6 7 -0.000000011 -0.000000443 -0.000001596 7 7 0.000000166 0.000000758 0.000004324 8 7 0.000000116 -0.000000862 0.000005515 9 7 -0.000000301 0.000001896 -0.000000601 10 6 -0.000000075 0.000000195 0.000000221 11 6 0.000000064 -0.000000414 -0.000001740 12 6 0.000000262 -0.000001270 0.000001444 13 6 -0.000000145 0.000000630 0.000000309 14 6 -0.000000281 0.000001169 -0.000003040 15 6 0.000000164 -0.000001207 -0.000001868 16 6 0.000000219 -0.000000534 -0.000000093 17 6 -0.000000430 0.000002437 0.000000564 18 6 0.000000290 -0.000001492 -0.000001738 19 6 -0.000000056 -0.000000212 -0.000000050 20 6 -0.000000465 0.000002889 0.000000639 21 6 0.000000392 -0.000001849 0.000004103 22 6 0.000000517 -0.000003237 -0.000002148 23 6 -0.000000177 0.000001545 0.000000505 24 6 0.000000085 -0.000000803 -0.000001554 25 6 0.000000086 0.000000635 0.000005496 26 6 0.000000284 -0.000001726 -0.000002022 27 6 -0.000000159 0.000000899 -0.000000801 28 6 0.000000160 -0.000001032 -0.000001912 29 6 -0.000000167 0.000001582 -0.000000493 30 6 -0.000000069 0.000000604 -0.000001046 31 6 -0.000000442 0.000001309 -0.000000654 32 1 0.000000205 -0.000001409 -0.000002151 33 1 0.000000280 -0.000001479 0.000001607 34 1 0.000000451 -0.000002554 0.000001076 35 1 -0.000000441 0.000002158 -0.000002707 36 1 -0.000000375 0.000001732 -0.000003040 37 1 -0.000000209 0.000000693 -0.000004422 38 1 -0.000000217 0.000001792 0.000001913 39 1 -0.000000567 0.000003414 0.000000811 40 1 0.000000225 -0.000001195 -0.000000187 41 1 -0.000000720 0.000004224 0.000000945 42 1 0.000000509 -0.000002877 0.000003702 43 1 0.000000717 -0.000004353 -0.000002314 44 1 -0.000000137 0.000001651 0.000006550 45 1 0.000000472 -0.000003077 -0.000002577 46 1 -0.000000307 0.000001658 -0.000000451 47 1 0.000000250 -0.000001847 -0.000002138 48 1 -0.000000514 0.000002892 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006550 RMS 0.000001805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000481 RMS 0.000000119 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= -1.09D-11 DEPred=-2.47D-11 R= 4.41D-01 Trust test= 4.41D-01 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00182 0.00279 0.00319 0.00550 0.00679 Eigenvalues --- 0.00878 0.00937 0.01190 0.01485 0.01488 Eigenvalues --- 0.01732 0.01862 0.01969 0.02099 0.02107 Eigenvalues --- 0.02149 0.02164 0.02177 0.02196 0.02210 Eigenvalues --- 0.02210 0.02220 0.02233 0.02247 0.02259 Eigenvalues --- 0.02272 0.02282 0.02293 0.02321 0.02480 Eigenvalues --- 0.02519 0.02713 0.02952 0.03514 0.03920 Eigenvalues --- 0.04959 0.05234 0.05315 0.05570 0.05612 Eigenvalues --- 0.05695 0.05983 0.06493 0.06561 0.07168 Eigenvalues --- 0.07676 0.08263 0.08493 0.09307 0.12348 Eigenvalues --- 0.14363 0.15175 0.15349 0.15923 0.15969 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16009 Eigenvalues --- 0.16028 0.16079 0.16167 0.16432 0.17138 Eigenvalues --- 0.17498 0.19415 0.20669 0.21955 0.22073 Eigenvalues --- 0.22786 0.22861 0.23184 0.23787 0.23997 Eigenvalues --- 0.24181 0.24706 0.24847 0.24995 0.25203 Eigenvalues --- 0.25502 0.25868 0.26272 0.26632 0.27415 Eigenvalues --- 0.28552 0.29191 0.29784 0.30522 0.31969 Eigenvalues --- 0.32392 0.32735 0.33829 0.34505 0.34520 Eigenvalues --- 0.34587 0.34670 0.34860 0.34966 0.35056 Eigenvalues --- 0.35440 0.35489 0.35562 0.35590 0.35649 Eigenvalues --- 0.35727 0.35804 0.36040 0.36057 0.36208 Eigenvalues --- 0.36563 0.40355 0.41563 0.42115 0.42597 Eigenvalues --- 0.42922 0.43562 0.44043 0.45838 0.46275 Eigenvalues --- 0.46585 0.46804 0.47510 0.47802 0.47900 Eigenvalues --- 0.48014 0.49184 0.49656 0.50154 0.52033 Eigenvalues --- 0.52428 0.53539 0.55208 0.56404 0.61323 Eigenvalues --- 0.64205 0.65695 1.28761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-3.11559192D-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: 0.52716 0.47284 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002553 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 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 0.00000 0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 -0.00000 -0.00000 -0.00000 2.94491 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 2.89532 R20 2.84880 -0.00000 -0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 -0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 R30 2.62807 0.00000 -0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 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R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 -0.00000 -0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 -0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 0.00000 -0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 0.00000 -0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A14 1.92111 -0.00000 -0.00000 0.00000 -0.00000 1.92111 A15 1.94509 0.00000 -0.00000 0.00000 0.00000 1.94509 A16 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 -0.00000 0.00000 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0.00000 0.00000 1.92756 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21416 -0.00000 -0.00000 0.00000 0.00000 2.21416 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A59 2.25126 0.00000 -0.00000 -0.00000 -0.00000 2.25125 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08399 -0.00000 -0.00000 0.00000 0.00000 2.08399 A62 2.13095 0.00000 0.00000 -0.00000 -0.00000 2.13095 A63 2.12093 0.00000 0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 -0.00000 0.00000 -0.00000 -0.00000 2.08475 A65 2.07750 -0.00000 -0.00000 0.00000 0.00000 2.07751 A66 2.00264 -0.00000 -0.00000 0.00000 0.00000 2.00264 A67 2.12366 0.00000 0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 0.00000 -0.00000 0.00000 0.00000 2.15687 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 0.00000 -0.00000 -0.00000 -0.00000 2.10180 A71 2.07407 0.00000 0.00000 0.00000 0.00000 2.07408 A72 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 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0.00000 0.00001 -0.75733 D7 1.35588 -0.00000 0.00000 0.00000 0.00001 1.35589 D8 3.03743 -0.00000 -0.00000 -0.00001 -0.00001 3.03742 D9 0.00984 -0.00000 0.00000 0.00000 0.00000 0.00984 D10 -1.02798 -0.00000 -0.00000 -0.00001 -0.00001 -1.02799 D11 1.05835 -0.00000 -0.00000 -0.00001 -0.00001 1.05833 D12 3.12150 -0.00000 -0.00000 -0.00001 -0.00001 3.12149 D13 1.97330 -0.00000 -0.00001 -0.00002 -0.00003 1.97328 D14 -2.22356 -0.00000 -0.00001 -0.00002 -0.00003 -2.22358 D15 -0.16040 -0.00000 -0.00001 -0.00002 -0.00003 -0.16043 D16 -0.01601 0.00000 -0.00000 -0.00000 -0.00000 -0.01601 D17 3.13210 -0.00000 0.00000 0.00000 0.00000 3.13210 D18 -3.02900 0.00000 0.00000 0.00001 0.00001 -3.02899 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 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13801 D22 0.00216 -0.00000 -0.00000 -0.00000 -0.00000 0.00216 D23 -3.12641 -0.00000 -0.00000 0.00000 -0.00000 -3.12641 D24 -0.00076 -0.00000 -0.00000 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1.02062 D60 -3.12412 -0.00000 -0.00000 0.00000 -0.00000 -3.12412 D61 1.05669 -0.00000 -0.00000 0.00000 -0.00000 1.05669 D62 -1.03101 -0.00000 -0.00000 0.00000 -0.00000 -1.03101 D63 1.93004 -0.00000 -0.00000 0.00000 0.00000 1.93004 D64 -1.22218 -0.00000 -0.00000 0.00000 0.00000 -1.22218 D65 -2.17096 -0.00000 -0.00000 0.00000 0.00000 -2.17096 D66 0.96001 -0.00000 -0.00000 0.00000 0.00000 0.96001 D67 -0.10471 -0.00000 -0.00000 0.00000 0.00000 -0.10471 D68 3.02626 -0.00000 -0.00000 0.00000 0.00000 3.02626 D69 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D70 3.13090 0.00000 -0.00000 0.00000 0.00000 3.13091 D71 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13281 -0.00000 0.00000 -0.00000 -0.00000 -3.13281 D74 0.01622 -0.00000 0.00000 -0.00000 -0.00000 0.01622 D75 0.00276 -0.00000 -0.00000 0.00000 0.00000 0.00276 D76 -3.13139 -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 3.13449 -0.00000 -0.00000 -0.00000 -0.00000 3.13449 D84 -0.00675 0.00000 -0.00000 0.00000 0.00000 -0.00675 D85 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12333 -0.00000 -0.00000 0.00000 0.00000 -3.12333 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 0.00003 0.00004 -2.92629 D90 0.21690 0.00000 0.00000 0.00003 0.00003 0.21693 D91 0.22995 0.00000 0.00000 0.00004 0.00004 0.22999 D92 -2.91001 -0.00000 0.00000 0.00003 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 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D96 3.14072 0.00000 -0.00000 -0.00000 -0.00000 3.14072 D97 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13064 -0.00000 -0.00000 -0.00000 -0.00000 -3.13064 D102 0.02405 -0.00000 -0.00000 0.00000 0.00000 0.02405 D103 0.00933 -0.00000 -0.00000 0.00000 0.00000 0.00933 D104 -3.11917 0.00000 0.00000 0.00000 0.00000 -3.11916 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 -0.00000 -0.00000 -0.00720 D108 3.13695 -0.00000 0.00000 -0.00000 -0.00000 3.13695 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 3.12347 -0.00000 -0.00000 -0.00000 -0.00000 3.12347 D112 -0.01142 -0.00000 -0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 0.00000 -0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 -0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 0.00000 -0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 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 0.000026 0.000004 NO Predicted change in Energy=-4.284309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763104 -1.701519 2.596173 2 9 0 -3.549691 -0.999410 1.766646 3 9 0 -6.991893 -0.956784 -1.398833 4 8 0 -0.814834 0.236346 -1.265759 5 7 0 -2.119013 2.019105 0.700623 6 7 0 1.555724 -1.052753 0.249888 7 7 0 -1.848809 2.725732 -0.421662 8 7 0 -3.658592 3.572133 0.623524 9 7 0 8.632994 0.990617 -1.670383 10 6 0 -1.514116 -0.222423 -0.134662 11 6 0 -0.878743 -1.580940 0.288748 12 6 0 -1.367020 0.817483 1.003911 13 6 0 -2.998756 -0.433019 -0.467684 14 6 0 -0.818934 -2.561899 -0.886665 15 6 0 0.489453 -1.408521 0.897788 16 6 0 -3.943049 -0.805870 0.487416 17 6 0 -3.470913 -0.247678 -1.767036 18 6 0 2.658961 -0.984349 1.074873 19 6 0 -5.286156 -0.988150 0.208287 20 6 0 -4.810083 -0.419960 -2.100245 21 6 0 -3.203592 2.529748 1.300506 22 6 0 2.417509 -1.300523 2.383251 23 6 0 -5.695427 -0.787292 -1.100554 24 6 0 3.953996 -0.573997 0.498486 25 6 0 -2.799143 3.644561 -0.421990 26 6 0 5.152201 -0.726610 1.207352 27 6 0 3.990377 -0.016939 -0.785701 28 6 0 6.357606 -0.323833 0.655592 29 6 0 5.190390 0.387340 -1.349020 30 6 0 6.379625 0.236271 -0.627188 31 6 0 7.625806 0.653175 -1.204247 32 1 0 -1.530275 -1.997721 1.061576 33 1 0 -0.312845 1.081529 1.107282 34 1 0 -1.734959 0.429364 1.952541 35 1 0 -0.160246 -2.178877 -1.666858 36 1 0 -1.815066 -2.714638 -1.308671 37 1 0 -0.436421 -3.527140 -0.546821 38 1 0 -1.012593 1.183178 -1.366202 39 1 0 -2.758079 0.032968 -2.532507 40 1 0 -5.983072 -1.274437 0.985477 41 1 0 -5.163999 -0.273649 -3.113396 42 1 0 -3.612916 2.120624 2.212742 43 1 0 3.102420 -1.307359 3.218116 44 1 0 -2.866803 4.390536 -1.200596 45 1 0 5.152742 -1.174330 2.194860 46 1 0 3.064065 0.097196 -1.335983 47 1 0 7.280639 -0.446784 1.210453 48 1 0 5.210023 0.820313 -2.342674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447614 0.000000 3 F 8.755265 4.676625 0.000000 4 O 4.599971 4.266382 6.292640 0.000000 5 N 5.073731 3.506377 6.083468 2.957325 0.000000 6 N 2.560117 5.326224 8.705701 3.094916 4.810734 7 N 5.960702 4.643099 6.400554 2.824649 1.353460 8 N 7.159200 4.713555 5.975945 4.773241 2.188183 9 N 9.348062 12.813711 15.748117 9.486522 11.058259 10 C 3.851093 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107462 6.372448 2.392301 3.829913 12 C 3.663072 2.940564 6.368704 2.407079 1.449611 13 C 5.014768 2.369928 4.133583 2.419605 2.855136 14 C 3.920874 4.115636 6.398759 2.823811 5.019490 15 C 1.745062 4.151743 7.838946 3.014580 4.311796 16 C 5.234206 1.352264 3.588336 3.734376 3.369428 17 C 6.251251 3.613616 3.610499 2.745963 3.613209 18 C 2.534356 6.247090 9.962879 4.363016 5.655955 19 C 6.542510 2.333222 2.343790 4.864661 4.395086 20 C 7.399943 4.108187 2.353817 4.133899 4.586476 21 C 5.942815 3.576595 5.813223 4.189460 1.340496 22 C 1.715573 6.006525 10.146879 5.111290 5.867810 23 C 7.497615 3.587481 1.341089 4.989521 4.889872 24 C 3.981632 7.621976 11.115701 5.148879 6.606548 25 C 7.097851 5.188441 6.301250 4.033033 2.089245 26 C 4.705682 8.724113 12.422728 6.530625 7.788855 27 C 4.968921 8.020744 11.039451 4.835769 6.609030 28 C 6.079665 9.992266 13.521479 7.446428 8.794569 29 C 6.287189 9.381869 12.256311 6.007699 7.764732 30 C 6.759468 10.288278 13.446796 7.222743 8.784556 31 C 8.190511 11.681138 14.707378 8.451150 10.022764 32 H 2.775304 2.360463 6.080002 3.304452 4.075757 33 H 3.334639 3.904131 7.419232 2.568589 2.075250 34 H 3.345929 2.317155 6.386585 3.352811 2.059629 35 H 4.387924 4.966732 6.945268 2.534298 5.202382 36 H 4.787606 3.925366 5.467880 3.116185 5.151501 37 H 3.827553 4.629687 7.092733 3.850182 5.928581 38 H 5.212964 4.584244 6.350789 0.972465 2.488916 39 H 6.458369 4.491678 4.493329 2.328564 3.847892 40 H 6.948930 2.570449 2.608362 5.836198 5.085225 41 H 8.352756 5.191101 2.597614 4.752798 5.392161 42 H 5.822830 3.152398 5.825066 4.845589 2.128041 43 H 2.452464 6.815583 11.105596 6.150857 6.683300 44 H 8.043930 6.190508 6.756441 4.633802 3.130097 45 H 4.439359 8.714717 12.667048 7.041154 8.081410 46 H 4.898128 7.387193 10.111237 3.882030 5.891162 47 H 6.780328 10.858673 14.518045 8.493231 9.731083 48 H 7.108231 9.845329 12.366716 6.148144 8.025804 6 7 8 9 10 6 N 0.000000 7 N 5.130182 0.000000 8 N 6.979848 2.254800 0.000000 9 N 7.612526 10.697575 12.767510 0.000000 10 C 3.203318 2.980940 4.424057 10.334106 0.000000 11 C 2.491409 4.471368 5.864623 10.046105 1.558378 12 C 3.550882 2.430184 3.603345 10.352879 1.548996 13 C 4.652125 3.361875 4.203257 11.780103 1.536037 14 C 3.034514 5.407024 6.926087 10.127859 2.553808 15 C 1.297412 4.929550 6.487559 8.869533 2.546973 16 C 5.509434 4.205291 4.389346 12.885663 2.574316 17 C 5.475692 3.644505 4.510095 12.167468 2.548399 18 C 1.379280 6.026965 7.802354 6.864837 4.411131 19 C 6.842311 5.099520 4.859792 14.184063 3.864225 20 C 6.815208 4.634885 4.968064 13.523713 3.842647 21 C 6.048901 2.199934 1.323592 12.300401 3.533905 22 C 2.314153 6.502286 7.984887 7.766179 4.791645 23 C 7.380607 5.253447 5.111334 14.449544 4.328439 24 C 2.458194 6.738503 8.669344 5.389344 5.515862 25 C 6.440578 1.321886 1.355359 11.802358 4.085024 26 C 3.736007 7.974113 9.820902 4.831785 6.818723 27 C 2.841283 6.461490 8.565867 4.832362 5.546667 28 C 4.873807 8.820747 10.747270 3.509320 7.911940 29 C 4.223881 7.475185 9.609283 3.509806 6.840824 30 C 5.069603 8.599232 10.651670 2.595181 7.922382 31 C 6.470750 9.730173 11.798251 1.159990 9.243856 32 H 3.327941 4.961095 5.978704 10.940101 2.140778 33 H 2.963416 2.720341 4.198947 9.367588 2.164664 34 H 3.990525 3.305012 3.917097 10.997046 2.197729 35 H 2.808313 5.334504 7.110442 9.347019 2.829894 36 H 4.068561 5.512308 6.830480 11.091515 2.771281 37 H 3.275054 6.411623 7.883640 10.194450 3.500351 38 H 3.769269 1.992708 4.082577 9.652303 1.934924 39 H 5.246847 3.540256 4.826712 11.463720 2.713361 40 H 7.577841 5.922289 5.387342 15.027090 4.725781 41 H 7.554691 5.218448 5.569638 13.929740 4.711382 42 H 6.374791 3.227741 2.152807 12.896429 3.924938 43 H 3.356706 7.350406 8.732276 7.730806 5.807807 44 H 7.161847 2.101101 2.150378 12.001061 4.923959 45 H 4.090994 8.430799 10.131022 5.633760 7.125994 46 H 2.472340 5.646372 7.817223 5.650043 4.743951 47 H 5.836483 9.801810 11.668888 3.492020 8.899853 48 H 4.856301 7.559631 9.747984 3.492521 7.153787 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526730 2.528223 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900491 3.870882 2.495282 0.000000 16 C 3.167045 3.088359 1.393887 3.838206 4.492067 17 C 3.566957 3.638554 1.394847 3.628177 4.912570 18 C 3.672773 4.411367 5.890094 4.293257 2.217666 19 C 4.447827 4.387819 2.448940 4.861242 5.831791 20 C 4.744534 4.798097 2.438510 4.689344 6.168513 21 C 4.829734 2.528402 3.456363 6.032842 5.413938 22 C 3.915463 4.550954 6.181935 4.770533 2.436321 23 C 5.075479 5.073380 2.792502 5.193762 6.529322 24 C 4.940980 5.523122 7.020977 5.352687 3.585935 25 C 5.612392 3.475132 4.082719 6.531256 6.171735 26 C 6.160032 6.702675 8.326466 6.588448 4.722504 27 C 5.225788 5.709700 7.008726 5.442103 4.126391 28 C 7.353886 7.816251 9.424181 7.673997 5.972472 29 C 6.587168 6.980038 8.277189 6.709975 5.511086 30 C 7.538243 7.937809 9.403586 7.727636 6.302779 31 C 8.918949 9.261419 10.705310 9.041637 7.719888 32 H 1.093373 2.820523 2.635027 2.149405 2.110281 33 H 2.842354 1.091646 3.462441 4.184079 2.624484 34 H 2.746386 1.088996 2.863281 4.224671 3.072187 35 H 2.167524 4.191357 3.541634 1.090540 2.755534 36 H 2.171110 4.245545 2.704471 1.092564 3.447494 37 H 2.163682 4.706010 4.018135 1.092475 2.726296 38 H 3.224457 2.424209 2.713719 3.780617 3.754823 39 H 3.754474 3.880304 2.130390 3.633512 4.938753 40 H 5.160770 5.067978 3.424296 5.641878 6.474508 41 H 5.625567 5.706122 3.422494 5.392031 7.024176 42 H 4.987889 2.864175 3.752729 6.272056 5.568968 43 H 4.950324 5.421582 7.181500 5.813787 3.495962 44 H 6.467538 4.458241 4.880703 7.254562 7.021163 45 H 6.338565 6.920475 8.607299 6.861637 4.845978 46 H 4.582753 5.062453 6.147591 4.727617 3.726331 47 H 8.289231 8.742027 10.415483 8.629873 6.866068 48 H 7.054323 7.379508 8.512960 7.064535 6.144272 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796653 0.000000 19 C 1.383863 2.783039 7.992238 0.000000 20 C 2.756205 1.390715 8.135511 2.424625 0.000000 21 C 3.512017 4.146730 6.838809 4.231504 4.779823 22 C 6.655491 7.280582 1.367523 8.010899 8.550744 23 C 2.364916 2.384082 8.635226 1.385969 1.384973 24 C 7.900456 7.769707 1.475712 9.253980 9.142550 25 C 4.684216 4.172523 7.311519 5.295706 4.835365 26 C 9.124042 9.134246 2.510025 10.489320 10.501492 27 C 8.073566 7.529084 2.484006 9.380049 8.907219 28 C 10.313299 10.122979 3.780483 11.671272 11.503094 29 C 9.392334 8.694604 3.763632 10.680599 10.061090 30 C 10.434845 9.928070 4.269692 11.759578 11.305314 31 C 11.782569 11.147441 5.704860 13.092287 12.514223 32 H 2.751662 3.850945 4.310081 3.981705 4.821160 33 H 4.138223 4.472347 3.619465 5.461281 5.724321 34 H 2.923706 4.160189 4.698448 4.202710 5.157792 35 H 4.564607 3.834068 4.109977 5.586497 4.990250 36 H 3.376038 3.006297 5.356501 4.162978 3.855161 37 H 4.557565 4.631624 4.321698 5.525992 5.585394 38 H 3.997472 2.872517 4.912976 5.045495 4.186861 39 H 3.350781 1.082977 6.587294 3.865980 2.145394 40 H 2.151584 3.865424 8.647362 1.082440 3.409944 41 H 3.839248 2.163307 8.901988 3.399854 1.083114 42 H 3.413225 4.633320 7.090278 4.059809 5.146808 43 H 7.572770 8.317654 2.212348 8.917913 9.574976 44 H 5.568691 4.711563 8.037488 6.063703 5.265603 45 H 9.261994 9.535341 2.740329 10.627875 10.875426 46 H 7.296572 6.558253 2.673215 8.560896 7.928036 47 H 11.252683 11.157999 4.654811 12.618310 12.535829 48 H 9.717644 8.765308 4.630805 10.952065 10.099484 21 22 23 24 25 21 C 0.000000 22 C 6.887676 0.000000 23 C 4.793442 8.844209 0.000000 24 C 7.842674 2.537907 9.783343 0.000000 25 C 2.091263 7.716002 5.337625 8.015509 0.000000 26 C 8.968379 3.031610 11.090588 1.400527 9.218772 27 C 7.911451 3.763477 9.721490 1.400276 7.722464 28 C 9.998767 4.411700 12.189112 2.421695 10.037698 29 C 9.059185 4.946474 10.951827 2.422007 8.677644 30 C 10.040622 5.207960 12.127599 2.794165 9.793280 31 C 11.272585 6.619172 13.399290 4.229355 10.873816 32 H 4.832707 4.221126 4.846487 5.693970 5.970456 33 H 3.238996 3.841497 6.110583 4.617069 3.884518 34 H 2.644550 4.518961 5.146548 5.956947 4.136227 35 H 6.343371 4.880544 5.735455 4.918469 6.513517 36 H 6.019916 5.791778 4.337647 6.413286 6.495693 37 H 6.910554 4.657045 5.955715 5.393466 7.551910 38 H 3.704735 5.656215 5.087461 5.588536 3.184604 39 H 4.596127 7.261514 3.369174 7.389673 4.183249 40 H 4.721925 8.516114 2.161383 9.973620 6.026185 41 H 5.584332 9.420555 2.144243 9.811917 5.309292 42 H 1.080325 6.935369 4.875526 8.213271 3.150623 43 H 7.626690 1.079884 9.814454 2.942684 8.520583 44 H 3.135518 8.553132 5.900934 8.605624 1.080409 45 H 9.184137 2.744616 11.344264 2.162192 9.659300 46 H 7.221628 4.025464 8.807182 2.146568 6.913493 47 H 10.898942 5.074876 13.184650 3.404355 11.000271 48 H 9.326514 5.884765 11.093066 3.404982 8.707017 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385522 2.788420 0.000000 29 C 2.788796 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720293 2.453951 2.454156 1.435191 32 H 6.803856 6.149270 8.073747 7.527737 8.391017 33 H 5.757265 4.827808 6.831836 6.066375 6.965056 34 H 7.023144 6.362124 8.230370 7.672192 8.516969 35 H 6.212266 4.762151 7.163613 5.942709 7.048672 36 H 7.669774 6.422946 8.738813 7.661612 8.736432 37 H 6.492517 5.654654 7.606956 6.901281 7.786412 38 H 6.948032 5.177545 7.789645 6.253851 7.489170 39 H 8.782711 6.971045 9.663695 8.043903 9.336445 40 H 11.150948 10.207255 12.381632 11.535061 12.558631 41 H 11.193659 9.449161 12.122507 10.524414 11.819328 42 H 9.270643 8.448071 10.383227 9.653425 10.557787 43 H 2.929513 4.299326 4.257944 5.300034 5.282919 44 H 9.812635 8.162039 10.524278 8.998109 10.152987 45 H 1.084263 3.402115 2.131757 3.872895 3.385113 46 H 3.392273 1.083462 3.871828 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279422 3.311496 0.000000 34 H 9.881261 2.593541 1.778255 0.000000 35 H 8.298020 3.058455 4.283618 4.731034 0.000000 36 H 10.024128 2.492618 4.743878 4.530636 1.775885 37 H 9.105314 2.474385 4.898077 4.856639 1.774421 38 H 8.656158 4.034876 2.572568 3.479095 3.481422 39 H 10.486849 4.306812 4.508515 4.617310 3.519991 40 H 13.918051 4.511799 6.141407 4.678099 6.462058 41 H 12.964681 5.797134 6.571478 6.157618 5.546161 42 H 11.837994 4.756401 3.632111 2.540628 6.742250 43 H 6.622840 5.156465 4.671878 5.293215 5.938645 44 H 11.138345 6.907500 4.774781 5.187892 7.120396 45 H 4.583639 6.828252 6.012018 7.076085 6.644533 46 H 4.597385 5.589717 4.282753 5.827123 3.960577 47 H 2.675784 8.947613 7.746443 9.088417 8.163689 48 H 2.675810 8.059892 6.517093 8.175236 6.188026 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979980 4.815647 0.000000 39 H 3.152203 4.691206 2.393736 0.000000 40 H 4.970872 6.179640 6.022950 4.948343 0.000000 41 H 4.520045 6.286693 4.733836 2.493972 4.298048 42 H 6.245988 7.042908 4.522093 5.254183 4.318594 43 H 6.830366 5.623662 6.644703 8.319350 9.355850 44 H 7.183406 8.308055 3.708459 4.557873 6.825098 45 H 7.949693 6.655169 7.500024 9.294442 11.201740 46 H 5.631437 5.100196 4.218935 5.944170 9.440405 47 H 9.706749 8.492915 8.835928 10.724540 13.291412 48 H 7.932019 7.348998 6.309209 8.009157 11.863808 41 42 43 44 45 41 H 0.000000 42 H 6.042031 0.000000 43 H 10.463760 7.606417 0.000000 44 H 5.539904 4.166540 9.360697 0.000000 45 H 11.637179 9.364497 2.295337 10.334890 0.000000 46 H 8.426017 7.827502 4.765928 7.322998 4.294904 47 H 13.175532 11.236802 4.714744 11.497104 2.454858 48 H 10.459976 10.014334 6.315962 8.904266 4.956924 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833755 0.0627198 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9424069403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9002896106 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 4.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3340 2932. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3610. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3610 233. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000475 -0.000003452 -0.000002357 2 9 0.000000385 -0.000002263 -0.000000288 3 9 -0.000000415 0.000002008 0.000000417 4 8 -0.000000403 0.000001699 0.000000621 5 7 -0.000000131 -0.000000894 0.000003235 6 7 -0.000000170 -0.000000558 -0.000001425 7 7 0.000000002 0.000000486 0.000003962 8 7 0.000000435 -0.000000928 0.000005611 9 7 -0.000000550 0.000001855 -0.000000457 10 6 0.000000011 0.000000082 0.000000284 11 6 0.000000025 -0.000000280 -0.000001786 12 6 0.000000383 -0.000001391 0.000001372 13 6 -0.000000134 0.000000689 0.000000222 14 6 -0.000000271 0.000001139 -0.000003093 15 6 0.000000367 -0.000001149 -0.000001953 16 6 0.000000339 -0.000000500 -0.000000063 17 6 -0.000000430 0.000002450 0.000000547 18 6 0.000000263 -0.000001406 -0.000001735 19 6 -0.000000248 -0.000000156 -0.000000194 20 6 -0.000000444 0.000002841 0.000000658 21 6 0.000000483 -0.000001567 0.000004273 22 6 0.000000568 -0.000003310 -0.000002124 23 6 -0.000000110 0.000001543 0.000000567 24 6 0.000000159 -0.000000864 -0.000001558 25 6 0.000000033 0.000000669 0.000005645 26 6 0.000000281 -0.000001695 -0.000002123 27 6 -0.000000183 0.000000920 -0.000000838 28 6 -0.000000036 -0.000001051 -0.000001831 29 6 -0.000000203 0.000001501 -0.000000432 30 6 -0.000000153 0.000000620 -0.000001017 31 6 0.000000026 0.000001434 -0.000000893 32 1 0.000000188 -0.000001438 -0.000002096 33 1 0.000000303 -0.000001441 0.000001630 34 1 0.000000402 -0.000002538 0.000001071 35 1 -0.000000448 0.000002159 -0.000002675 36 1 -0.000000385 0.000001710 -0.000003057 37 1 -0.000000190 0.000000684 -0.000004459 38 1 -0.000000222 0.000001848 0.000001880 39 1 -0.000000556 0.000003365 0.000000791 40 1 0.000000249 -0.000001160 -0.000000166 41 1 -0.000000707 0.000004205 0.000000952 42 1 0.000000502 -0.000002817 0.000003729 43 1 0.000000742 -0.000004327 -0.000002305 44 1 -0.000000173 0.000001626 0.000006547 45 1 0.000000464 -0.000003061 -0.000002505 46 1 -0.000000310 0.000001610 -0.000000474 47 1 0.000000290 -0.000001798 -0.000002098 48 1 -0.000000500 0.000002900 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006547 RMS 0.000001803 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 0.000000058 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= -1.59D-11 DEPred=-4.28D-11 R= 3.71D-01 Trust test= 3.71D-01 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00172 0.00315 0.00366 0.00499 0.00613 Eigenvalues --- 0.00861 0.00959 0.01174 0.01487 0.01497 Eigenvalues --- 0.01739 0.01869 0.01964 0.02097 0.02104 Eigenvalues --- 0.02149 0.02164 0.02177 0.02197 0.02208 Eigenvalues --- 0.02212 0.02221 0.02232 0.02247 0.02260 Eigenvalues --- 0.02270 0.02280 0.02290 0.02322 0.02470 Eigenvalues --- 0.02514 0.02695 0.02905 0.03499 0.03938 Eigenvalues --- 0.04960 0.05229 0.05278 0.05559 0.05612 Eigenvalues --- 0.05695 0.06005 0.06484 0.06543 0.06962 Eigenvalues --- 0.07730 0.08334 0.08517 0.09320 0.12320 Eigenvalues --- 0.14665 0.15240 0.15498 0.15937 0.15972 Eigenvalues --- 0.16001 0.16003 0.16005 0.16005 0.16009 Eigenvalues --- 0.16034 0.16084 0.16168 0.16444 0.17121 Eigenvalues --- 0.17503 0.19466 0.20236 0.21996 0.22199 Eigenvalues --- 0.22869 0.23073 0.23352 0.23962 0.24043 Eigenvalues --- 0.24190 0.24777 0.24849 0.25000 0.25182 Eigenvalues --- 0.25560 0.25865 0.26295 0.26701 0.27376 Eigenvalues --- 0.28571 0.29069 0.29800 0.30656 0.31987 Eigenvalues --- 0.32483 0.32891 0.33564 0.34516 0.34523 Eigenvalues --- 0.34603 0.34673 0.34706 0.34918 0.35105 Eigenvalues --- 0.35435 0.35490 0.35565 0.35595 0.35661 Eigenvalues --- 0.35744 0.35818 0.36045 0.36066 0.36275 Eigenvalues --- 0.36361 0.40559 0.41535 0.42123 0.42648 Eigenvalues --- 0.42931 0.43546 0.44343 0.46045 0.46496 Eigenvalues --- 0.46608 0.46804 0.47527 0.47832 0.47929 Eigenvalues --- 0.48050 0.49234 0.49963 0.50289 0.52056 Eigenvalues --- 0.52489 0.53568 0.55224 0.56470 0.61201 Eigenvalues --- 0.64094 0.65263 1.28945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-5.67321553D-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= 1.72316857D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005343 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 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 -0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 -0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 -0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 -0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18401 0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 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A59 2.25125 -0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08399 -0.00000 0.00000 -0.00000 -0.00000 2.08399 A62 2.13095 0.00000 0.00000 -0.00000 -0.00000 2.13095 A63 2.12093 -0.00000 0.00000 0.00000 0.00000 2.12093 A64 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A65 2.07751 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00264 -0.00000 0.00000 -0.00000 -0.00000 2.00264 A67 2.12366 0.00000 0.00000 0.00000 0.00000 2.12366 A68 2.15687 -0.00000 0.00000 -0.00000 -0.00000 2.15687 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A71 2.07408 0.00000 0.00000 -0.00000 -0.00000 2.07407 A72 2.10749 -0.00000 0.00000 0.00000 0.00000 2.10749 A73 2.07771 0.00000 0.00000 -0.00000 -0.00000 2.07771 A74 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A75 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A76 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A77 2.09560 -0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000345 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.029015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763098 -1.701512 2.596165 2 9 0 -3.549693 -0.999431 1.766635 3 9 0 -6.991891 -0.956778 -1.398848 4 8 0 -0.814836 0.236365 -1.265754 5 7 0 -2.119024 2.019098 0.700646 6 7 0 1.555727 -1.052755 0.249881 7 7 0 -1.848828 2.725734 -0.421634 8 7 0 -3.658596 3.572134 0.623579 9 7 0 8.633004 0.990585 -1.670395 10 6 0 -1.514118 -0.222419 -0.134663 11 6 0 -0.878740 -1.580938 0.288733 12 6 0 -1.367027 0.817475 1.003921 13 6 0 -2.998757 -0.433016 -0.467689 14 6 0 -0.818927 -2.561885 -0.886689 15 6 0 0.489454 -1.408520 0.897778 16 6 0 -3.943050 -0.805878 0.487406 17 6 0 -3.470912 -0.247661 -1.767039 18 6 0 2.658961 -0.984345 1.074870 19 6 0 -5.286157 -0.988158 0.208273 20 6 0 -4.810082 -0.419943 -2.100252 21 6 0 -3.203594 2.529741 1.300547 22 6 0 2.417504 -1.300514 2.383248 23 6 0 -5.695427 -0.787287 -1.100566 24 6 0 3.953998 -0.573999 0.498483 25 6 0 -2.799157 3.644569 -0.421943 26 6 0 5.152191 -0.726522 1.207388 27 6 0 3.990395 -0.017037 -0.785746 28 6 0 6.357598 -0.323753 0.655627 29 6 0 5.190410 0.387233 -1.349067 30 6 0 6.379633 0.236253 -0.627195 31 6 0 7.625815 0.653149 -1.204257 32 1 0 -1.530272 -1.997730 1.061556 33 1 0 -0.312853 1.081525 1.107296 34 1 0 -1.734965 0.429345 1.952546 35 1 0 -0.160240 -2.178851 -1.666878 36 1 0 -1.815057 -2.714623 -1.308698 37 1 0 -0.436409 -3.527128 -0.546856 38 1 0 -1.012600 1.183197 -1.366189 39 1 0 -2.758078 0.032994 -2.532506 40 1 0 -5.983072 -1.274454 0.985460 41 1 0 -5.163997 -0.273622 -3.113401 42 1 0 -3.612912 2.120609 2.212782 43 1 0 3.102411 -1.307351 3.218117 44 1 0 -2.866822 4.390552 -1.200541 45 1 0 5.152723 -1.174162 2.194933 46 1 0 3.064094 0.097031 -1.336059 47 1 0 7.280621 -0.446634 1.210520 48 1 0 5.210055 0.820131 -2.342754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447607 0.000000 3 F 8.755262 4.676626 0.000000 4 O 4.599964 4.266383 6.292639 0.000000 5 N 5.073712 3.506374 6.083465 2.957325 0.000000 6 N 2.560116 5.326228 8.705705 3.094924 4.810745 7 N 5.960686 4.643093 6.400542 2.824648 1.353460 8 N 7.159178 4.713560 5.975961 4.773249 2.188183 9 N 9.348066 12.813721 15.748121 9.486531 11.058290 10 C 3.851084 2.891756 5.669519 1.406714 2.467397 11 C 2.834504 3.107464 6.372450 2.392301 3.829913 12 C 3.663054 2.940564 6.368703 2.407079 1.449611 13 C 5.014762 2.369928 4.133583 2.419605 2.855135 14 C 3.920882 4.115639 6.398762 2.823811 5.019491 15 C 1.745062 4.151744 7.838947 3.014580 4.311796 16 C 5.234200 1.352264 3.588337 3.734376 3.369425 17 C 6.251246 3.613616 3.610499 2.745962 3.613207 18 C 2.534357 6.247092 9.962881 4.363018 5.655958 19 C 6.542506 2.333222 2.343790 4.864660 4.395082 20 C 7.399938 4.108187 2.353817 4.133898 4.586474 21 C 5.942792 3.576601 5.813239 4.189467 1.340496 22 C 1.715573 6.006522 10.146877 5.111285 5.867798 23 C 7.497611 3.587481 1.341089 4.989520 4.889868 24 C 3.981633 7.621981 11.115704 5.148884 6.606559 25 C 7.097832 5.188440 6.301251 4.033039 2.089245 26 C 4.705682 8.724106 12.422730 6.530621 7.788825 27 C 4.968925 8.020765 11.039457 4.835790 6.609100 28 C 6.079666 9.992262 13.521481 7.446426 8.794550 29 C 6.287193 9.381889 12.256317 6.007719 7.764801 30 C 6.759471 10.288288 13.446800 7.222752 8.784581 31 C 8.190514 11.681148 14.707382 8.451159 10.022793 32 H 2.775304 2.360466 6.080004 3.304452 4.075756 33 H 3.334621 3.904131 7.419231 2.568589 2.075250 34 H 3.345910 2.317154 6.386584 3.352810 2.059629 35 H 4.387931 4.966733 6.945269 2.534298 5.202382 36 H 4.787612 3.925369 5.467884 3.116187 5.151502 37 H 3.827567 4.629691 7.092738 3.850182 5.928581 38 H 5.212955 4.584244 6.350786 0.972465 2.488918 39 H 6.458363 4.491678 4.493329 2.328564 3.847892 40 H 6.948925 2.570448 2.608363 5.836198 5.085220 41 H 8.352752 5.191101 2.597613 4.752797 5.392159 42 H 5.822805 3.152411 5.825091 4.845598 2.128041 43 H 2.452462 6.815578 11.105593 6.150852 6.683285 44 H 8.043913 6.190505 6.756438 4.633807 3.130097 45 H 4.439357 8.714701 12.667050 7.041144 8.081343 46 H 4.898134 7.387227 10.111246 3.882068 5.891283 47 H 6.780327 10.858662 14.518045 8.493224 9.731039 48 H 7.108236 9.845358 12.366724 6.148172 8.025908 6 7 8 9 10 6 N 0.000000 7 N 5.130196 0.000000 8 N 6.979858 2.254800 0.000000 9 N 7.612525 10.697614 12.767543 0.000000 10 C 3.203324 2.980937 4.424065 10.334115 0.000000 11 C 2.491409 4.471366 5.864629 10.046103 1.558379 12 C 3.550891 2.430184 3.603346 10.352900 1.548996 13 C 4.652130 3.361868 4.203270 11.780110 1.536037 14 C 3.034509 5.407022 6.926097 10.127844 2.553808 15 C 1.297412 4.929551 6.487559 8.869533 2.546973 16 C 5.509439 4.205282 4.389356 12.885671 2.574316 17 C 5.475696 3.644496 4.510113 12.167472 2.548398 18 C 1.379280 6.026971 7.802353 6.864839 4.411133 19 C 6.842315 5.099510 4.859804 14.184070 3.864226 20 C 6.815211 4.634875 4.968084 13.523717 3.842647 21 C 6.048910 2.199934 1.323592 12.300429 3.533913 22 C 2.314152 6.502279 7.984869 7.766183 4.791640 23 C 7.380611 5.253435 5.111351 14.449549 4.328439 24 C 2.458194 6.738520 8.669352 5.389345 5.515866 25 C 6.440591 1.321886 1.355359 11.802397 4.085027 26 C 3.736014 7.974087 9.820858 4.831785 6.818717 27 C 2.841275 6.461571 8.565945 4.832362 5.546688 28 C 4.873812 8.820731 10.747238 3.509321 7.911937 29 C 4.223875 7.475266 9.609362 3.509806 6.840844 30 C 5.069603 8.599264 10.651694 2.595181 7.922390 31 C 6.470749 9.730210 11.798280 1.159990 9.243864 32 H 3.327940 4.961093 5.978710 10.940099 2.140778 33 H 2.963427 2.720344 4.198943 9.367614 2.164664 34 H 3.990532 3.305011 3.917096 10.997066 2.197729 35 H 2.808309 5.334502 7.110452 9.347003 2.829893 36 H 4.068558 5.512306 6.830494 11.091500 2.771282 37 H 3.275044 6.411622 7.883650 10.194425 3.500352 38 H 3.769280 1.992707 4.082584 9.652322 1.934924 39 H 5.246851 3.540250 4.826730 11.463724 2.713360 40 H 7.577844 5.922279 5.387352 15.027097 4.725781 41 H 7.554694 5.218438 5.569658 13.929742 4.711382 42 H 6.374798 3.227741 2.152807 12.896452 3.924948 43 H 3.356706 7.350396 8.732252 7.730816 5.807801 44 H 7.161861 2.101101 2.150378 12.001106 4.923962 45 H 4.091008 8.430737 10.130934 5.633759 7.125981 46 H 2.472323 5.646508 7.817358 5.650043 4.743988 47 H 5.836490 9.801769 11.668825 3.492021 8.899844 48 H 4.856291 7.559752 9.748109 3.492521 7.153815 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075598 0.000000 15 C 1.507521 2.900490 3.870882 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838208 4.492068 17 C 3.566957 3.638554 1.394847 3.628178 4.912571 18 C 3.672774 4.411368 5.890096 4.293257 2.217667 19 C 4.447829 4.387818 2.448940 4.861245 5.831792 20 C 4.744534 4.798096 2.438510 4.689346 6.168513 21 C 4.829740 2.528403 3.456377 6.032851 5.413938 22 C 3.915463 4.550944 6.181931 4.770538 2.436321 23 C 5.075480 5.073379 2.792502 5.193765 6.529323 24 C 4.940980 5.523131 7.020981 5.352682 3.585935 25 C 5.612395 3.475132 4.082723 6.531261 6.171737 26 C 6.160040 6.702651 8.326463 6.588472 4.722509 27 C 5.225779 5.709753 7.008740 5.442060 4.126386 28 C 7.353892 7.816236 9.424180 7.674014 5.972476 29 C 6.587160 6.980089 8.277203 6.709934 5.511082 30 C 7.538242 7.937827 9.403593 7.727624 6.302779 31 C 8.918948 9.261439 10.705318 9.041624 7.719888 32 H 1.093373 2.820523 2.635028 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184080 2.624484 34 H 2.746385 1.088997 2.863280 4.224670 3.072185 35 H 2.167524 4.191357 3.541634 1.090540 2.755535 36 H 2.171110 4.245546 2.704473 1.092564 3.447494 37 H 2.163683 4.706010 4.018137 1.092475 2.726296 38 H 3.224458 2.424209 2.713718 3.780617 3.754825 39 H 3.754474 3.880303 2.130390 3.633513 4.938753 40 H 5.160772 5.067977 3.424295 5.641881 6.474509 41 H 5.625568 5.706121 3.422494 5.392033 7.024177 42 H 4.987896 2.864176 3.752747 6.272067 5.568967 43 H 4.950323 5.421570 7.181495 5.813792 3.495962 44 H 6.467541 4.458241 4.880705 7.254567 7.021165 45 H 6.338581 6.920423 8.607292 6.861689 4.845989 46 H 4.582736 5.062546 6.147615 4.727538 3.726322 47 H 8.289241 8.741994 10.415478 8.629904 6.866074 48 H 7.054309 7.379583 8.512980 7.064473 6.144265 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630499 6.796654 0.000000 19 C 1.383863 2.783039 7.992240 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512028 4.146746 6.838807 4.231518 4.779840 22 C 6.655488 7.280579 1.367523 8.010896 8.550741 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900459 7.769710 1.475712 9.253984 9.142552 25 C 4.684216 4.172529 7.311522 5.295706 4.835369 26 C 9.124038 9.134246 2.510026 10.489318 10.501493 27 C 8.073582 7.529092 2.484007 9.380062 8.907225 28 C 10.313297 10.122980 3.780484 11.671272 11.503095 29 C 9.392350 8.694613 3.763632 10.680611 10.061096 30 C 10.434853 9.928074 4.269693 11.759585 11.305318 31 C 11.782577 11.147446 5.704861 13.092294 12.514227 32 H 2.751664 3.850945 4.310082 3.981708 4.821161 33 H 4.138222 4.472346 3.619468 5.461280 5.724320 34 H 2.923705 4.160189 4.698449 4.202710 5.157791 35 H 4.564608 3.834068 4.109978 5.586498 4.990251 36 H 3.376041 3.006300 5.356501 4.162981 3.855164 37 H 4.557569 4.631626 4.321696 5.525997 5.585397 38 H 3.997470 2.872514 4.912980 5.045493 4.186857 39 H 3.350781 1.082977 6.587295 3.865980 2.145394 40 H 2.151584 3.865424 8.647364 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413244 4.633341 7.090274 4.059832 5.146832 43 H 7.572765 8.317650 2.212349 8.917909 9.574972 44 H 5.568690 4.711567 8.037493 6.063700 5.265605 45 H 9.261985 9.535340 2.740332 10.627870 10.875428 46 H 7.296597 6.558267 2.673216 8.560916 7.928045 47 H 11.252676 11.157998 4.654811 12.618306 12.535829 48 H 9.717666 8.765319 4.630806 10.952082 10.099492 21 22 23 24 25 21 C 0.000000 22 C 6.887658 0.000000 23 C 4.793459 8.844207 0.000000 24 C 7.842680 2.537909 9.783346 0.000000 25 C 2.091263 7.715989 5.337626 8.015523 0.000000 26 C 8.968337 3.031605 11.090589 1.400527 9.218736 27 C 7.911521 3.763485 9.721499 1.400276 7.722546 28 C 9.998737 4.411698 12.189114 2.421695 10.037674 29 C 9.059255 4.946482 10.951835 2.422008 8.677729 30 C 10.040643 5.207964 12.127604 2.794166 9.793310 31 C 11.272610 6.619177 13.399295 4.229356 10.873852 32 H 4.832713 4.221127 4.846489 5.693969 5.970458 33 H 3.238991 3.841485 6.110582 4.617080 3.884517 34 H 2.644549 4.518950 5.146547 5.956954 4.136227 35 H 6.343378 4.880549 5.735456 4.918464 6.513522 36 H 6.019929 5.791782 4.337651 6.413281 6.495700 37 H 6.910562 4.657052 5.955720 5.393457 7.551915 38 H 3.704742 5.656210 5.087458 5.588545 3.184610 39 H 4.596142 7.261510 3.369174 7.389676 4.183257 40 H 4.721936 8.516112 2.161383 9.973623 6.026183 41 H 5.584350 9.420552 2.144243 9.811920 5.309297 42 H 1.080325 6.935348 4.875551 8.213274 3.150623 43 H 7.626667 1.079884 9.814450 2.942688 8.520566 44 H 3.135518 8.553121 5.900933 8.605640 1.080409 45 H 9.184054 2.744604 11.344264 2.162193 9.659223 46 H 7.221750 4.025476 8.807194 2.146568 6.913635 47 H 10.898884 5.074871 13.184649 3.404355 11.000218 48 H 9.326623 5.884775 11.093077 3.404982 8.707149 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803863 6.149263 8.073752 7.527730 8.391017 33 H 5.757235 4.827875 6.831817 6.066437 6.965078 34 H 7.023119 6.362173 8.230354 7.672238 8.516986 35 H 6.212293 4.762100 7.163632 5.942663 7.048660 36 H 7.669797 6.422906 8.738829 7.661574 8.736422 37 H 6.492551 5.654591 7.606977 6.901221 7.786393 38 H 6.948020 5.177590 7.789638 6.253894 7.489187 39 H 8.782712 6.971052 9.663696 8.043909 9.336449 40 H 11.150945 10.207268 12.381630 11.535074 12.558637 41 H 11.193662 9.449164 12.122510 10.524416 11.819331 42 H 9.270599 8.448134 10.383194 9.653488 10.557804 43 H 2.929503 4.299342 4.257941 5.300049 5.282927 44 H 9.812601 8.162127 10.524256 8.998200 10.153022 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279446 3.311497 0.000000 34 H 9.881280 2.593541 1.778255 0.000000 35 H 8.298005 3.058455 4.283618 4.731033 0.000000 36 H 10.024115 2.492618 4.743879 4.530636 1.775885 37 H 9.105292 2.474386 4.898078 4.856638 1.774421 38 H 8.656177 4.034876 2.572569 3.479096 3.481422 39 H 10.486853 4.306812 4.508515 4.617310 3.519990 40 H 13.918058 4.511801 6.141406 4.678098 6.462059 41 H 12.964684 5.797135 6.571477 6.157617 5.546162 42 H 11.838014 4.756409 3.632105 2.540627 6.742259 43 H 6.622849 5.156465 4.671864 5.293201 5.938651 44 H 11.138386 6.907502 4.774780 5.187892 7.120401 45 H 4.583638 6.828267 6.011954 7.076032 6.644588 46 H 4.597385 5.589703 4.282870 5.827205 3.960480 47 H 2.675785 8.947621 7.746403 9.088384 8.163725 48 H 2.675810 8.059880 6.517183 8.175305 6.187953 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979981 4.815648 0.000000 39 H 3.152205 4.691207 2.393733 0.000000 40 H 4.970875 6.179645 6.022947 4.948342 0.000000 41 H 4.520048 6.286696 4.733832 2.493972 4.298048 42 H 6.246005 7.042919 4.522100 5.254202 4.318615 43 H 6.830370 5.623671 6.644697 8.319346 9.355845 44 H 7.183413 8.308060 3.708464 4.557880 6.825093 45 H 7.949743 6.655242 7.499996 9.294443 11.201733 46 H 5.631364 5.100086 4.219016 5.944180 9.440425 47 H 9.706781 8.492959 8.835909 10.724540 13.291407 48 H 7.931958 7.348908 6.309274 8.009166 11.863827 41 42 43 44 45 41 H 0.000000 42 H 6.042055 0.000000 43 H 10.463757 7.606390 0.000000 44 H 5.539906 4.166540 9.360682 0.000000 45 H 11.637185 9.364411 2.295305 10.334814 0.000000 46 H 8.426019 7.827614 4.765949 7.323145 4.294904 47 H 13.175535 11.236740 4.714734 11.497051 2.454855 48 H 10.459978 10.014434 6.315981 8.904409 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833755 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9417791050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8996618220 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2232. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1608 978. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2232. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1330 231. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000534 -0.000003394 -0.000002345 2 9 0.000000378 -0.000002252 -0.000000406 3 9 -0.000000421 0.000001987 0.000000437 4 8 -0.000000196 0.000001649 0.000000617 5 7 0.000000228 -0.000000858 0.000003377 6 7 0.000000076 -0.000000396 -0.000001597 7 7 0.000000020 0.000000650 0.000004113 8 7 0.000000362 -0.000000691 0.000005611 9 7 -0.000000385 0.000001922 -0.000000548 10 6 -0.000000086 0.000000131 0.000000235 11 6 0.000000065 -0.000000426 -0.000001798 12 6 0.000000259 -0.000001334 0.000001443 13 6 -0.000000125 0.000000644 0.000000191 14 6 -0.000000294 0.000001214 -0.000003034 15 6 0.000000138 -0.000001262 -0.000001772 16 6 0.000000124 -0.000000577 0.000000004 17 6 -0.000000363 0.000002397 0.000000600 18 6 0.000000216 -0.000001523 -0.000001778 19 6 -0.000000040 -0.000000155 -0.000000032 20 6 -0.000000545 0.000002840 0.000000663 21 6 0.000000333 -0.000001750 0.000004107 22 6 0.000000536 -0.000003223 -0.000002151 23 6 -0.000000120 0.000001586 0.000000446 24 6 0.000000123 -0.000000814 -0.000001567 25 6 -0.000000092 0.000000555 0.000005513 26 6 0.000000256 -0.000001727 -0.000002037 27 6 -0.000000157 0.000000882 -0.000000788 28 6 0.000000148 -0.000001047 -0.000001850 29 6 -0.000000286 0.000001593 -0.000000534 30 6 -0.000000164 0.000000594 -0.000000975 31 6 -0.000000185 0.000001339 -0.000000773 32 1 0.000000212 -0.000001420 -0.000002157 33 1 0.000000306 -0.000001467 0.000001605 34 1 0.000000449 -0.000002519 0.000001072 35 1 -0.000000439 0.000002152 -0.000002714 36 1 -0.000000384 0.000001734 -0.000003052 37 1 -0.000000208 0.000000698 -0.000004429 38 1 -0.000000260 0.000001790 0.000001920 39 1 -0.000000596 0.000003354 0.000000787 40 1 0.000000212 -0.000001159 -0.000000184 41 1 -0.000000701 0.000004199 0.000000939 42 1 0.000000562 -0.000002830 0.000003760 43 1 0.000000714 -0.000004343 -0.000002321 44 1 -0.000000151 0.000001616 0.000006554 45 1 0.000000476 -0.000003115 -0.000002584 46 1 -0.000000294 0.000001672 -0.000000450 47 1 0.000000269 -0.000001852 -0.000002138 48 1 -0.000000508 0.000002934 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006554 RMS 0.000001802 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 0.000000039 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= 2.32D-11 DEPred=-3.03D-11 R=-7.66D-01 Trust test=-7.66D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00184 0.00317 0.00357 0.00488 0.00610 Eigenvalues --- 0.00864 0.00954 0.01185 0.01489 0.01503 Eigenvalues --- 0.01734 0.01871 0.01959 0.02099 0.02105 Eigenvalues --- 0.02149 0.02164 0.02182 0.02198 0.02209 Eigenvalues --- 0.02212 0.02220 0.02233 0.02248 0.02259 Eigenvalues --- 0.02271 0.02280 0.02289 0.02323 0.02477 Eigenvalues --- 0.02516 0.02696 0.02923 0.03537 0.03939 Eigenvalues --- 0.04960 0.05225 0.05287 0.05571 0.05612 Eigenvalues --- 0.05696 0.06013 0.06495 0.06562 0.06998 Eigenvalues --- 0.07729 0.08338 0.08475 0.09309 0.12319 Eigenvalues --- 0.14562 0.15190 0.15437 0.15930 0.15971 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16009 Eigenvalues --- 0.16032 0.16086 0.16171 0.16443 0.17147 Eigenvalues --- 0.17536 0.19531 0.20465 0.21979 0.22200 Eigenvalues --- 0.22848 0.23098 0.23280 0.23916 0.24011 Eigenvalues --- 0.24225 0.24742 0.24845 0.25001 0.25182 Eigenvalues --- 0.25452 0.25871 0.26297 0.26682 0.27438 Eigenvalues --- 0.28580 0.29246 0.29867 0.30537 0.32018 Eigenvalues --- 0.32484 0.32713 0.33877 0.34507 0.34519 Eigenvalues --- 0.34593 0.34651 0.34710 0.34913 0.35088 Eigenvalues --- 0.35433 0.35490 0.35562 0.35595 0.35659 Eigenvalues --- 0.35741 0.35815 0.36048 0.36064 0.36235 Eigenvalues --- 0.36426 0.40551 0.41478 0.42121 0.42641 Eigenvalues --- 0.42944 0.43553 0.44218 0.45979 0.46362 Eigenvalues --- 0.46611 0.46802 0.47525 0.47812 0.47940 Eigenvalues --- 0.48032 0.49262 0.50009 0.50239 0.52052 Eigenvalues --- 0.52456 0.53563 0.55227 0.56469 0.61321 Eigenvalues --- 0.64136 0.65578 1.28848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.43107403D-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: 0.53317 0.46683 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002635 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 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 -0.00000 0.00000 -0.00000 2.55541 R4 2.53429 0.00000 -0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 -0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 0.00000 0.00000 -0.00000 0.00000 2.45175 R11 2.60646 -0.00000 -0.00000 0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 -0.00000 0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 -0.00000 -0.00000 -0.00000 2.94491 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 2.84880 0.00000 -0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 -0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05791 -0.00000 -0.00000 0.00000 -0.00000 2.05791 R24 2.63407 0.00000 0.00000 -0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 -0.00000 0.00000 0.00000 2.61512 R30 2.62807 0.00000 0.00000 -0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 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D115 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 -0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 -0.00000 0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.761139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763099 -1.701516 2.596167 2 9 0 -3.549690 -0.999421 1.766641 3 9 0 -6.991894 -0.956779 -1.398835 4 8 0 -0.814837 0.236353 -1.265760 5 7 0 -2.119018 2.019100 0.700632 6 7 0 1.555726 -1.052756 0.249883 7 7 0 -1.848821 2.725729 -0.421653 8 7 0 -3.658588 3.572138 0.623555 9 7 0 8.632999 0.990605 -1.670385 10 6 0 -1.514117 -0.222423 -0.134665 11 6 0 -0.878742 -1.580941 0.288738 12 6 0 -1.367022 0.817478 1.003913 13 6 0 -2.998757 -0.433019 -0.467687 14 6 0 -0.818931 -2.561893 -0.886680 15 6 0 0.489454 -1.408522 0.897781 16 6 0 -3.943049 -0.805874 0.487412 17 6 0 -3.470915 -0.247670 -1.767038 18 6 0 2.658961 -0.984348 1.074871 19 6 0 -5.286157 -0.988153 0.208283 20 6 0 -4.810085 -0.419951 -2.100247 21 6 0 -3.203587 2.529748 1.300529 22 6 0 2.417505 -1.300519 2.383249 23 6 0 -5.695429 -0.787288 -1.100556 24 6 0 3.953997 -0.573999 0.498484 25 6 0 -2.799149 3.644565 -0.421967 26 6 0 5.152195 -0.726565 1.207371 27 6 0 3.990386 -0.016989 -0.785724 28 6 0 6.357601 -0.323791 0.655612 29 6 0 5.190401 0.387286 -1.349043 30 6 0 6.379629 0.236264 -0.627189 31 6 0 7.625811 0.653165 -1.204248 32 1 0 -1.530274 -1.997728 1.061563 33 1 0 -0.312848 1.081526 1.107285 34 1 0 -1.734961 0.429354 1.952541 35 1 0 -0.160244 -2.178863 -1.666871 36 1 0 -1.815062 -2.714632 -1.308687 37 1 0 -0.436413 -3.527135 -0.546843 38 1 0 -1.012598 1.183185 -1.366198 39 1 0 -2.758081 0.032979 -2.532507 40 1 0 -5.983071 -1.274443 0.985472 41 1 0 -5.164002 -0.273636 -3.113396 42 1 0 -3.612906 2.120623 2.212767 43 1 0 3.102414 -1.307355 3.218116 44 1 0 -2.866813 4.390543 -1.200570 45 1 0 5.152731 -1.174244 2.194898 46 1 0 3.064081 0.097111 -1.336022 47 1 0 7.280628 -0.446705 1.210490 48 1 0 5.210041 0.820222 -2.342713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447607 0.000000 3 F 8.755262 4.676626 0.000000 4 O 4.599967 4.266382 6.292640 0.000000 5 N 5.073721 3.506375 6.083464 2.957325 0.000000 6 N 2.560116 5.326225 8.705704 3.094922 4.810740 7 N 5.960694 4.643095 6.400543 2.824647 1.353460 8 N 7.159187 4.713561 5.975958 4.773247 2.188183 9 N 9.348064 12.813714 15.748122 9.486528 11.058273 10 C 3.851088 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107463 6.372450 2.392301 3.829913 12 C 3.663062 2.940563 6.368702 2.407079 1.449611 13 C 5.014764 2.369928 4.133583 2.419605 2.855135 14 C 3.920879 4.115639 6.398763 2.823810 5.019490 15 C 1.745062 4.151742 7.838947 3.014581 4.311796 16 C 5.234200 1.352264 3.588337 3.734376 3.369426 17 C 6.251248 3.613616 3.610499 2.745963 3.613207 18 C 2.534357 6.247089 9.962880 4.363018 5.655956 19 C 6.542506 2.333222 2.343790 4.864660 4.395082 20 C 7.399939 4.108187 2.353817 4.133899 4.586473 21 C 5.942801 3.576602 5.813235 4.189466 1.340496 22 C 1.715573 6.006520 10.146877 5.111289 5.867803 23 C 7.497611 3.587481 1.341089 4.989521 4.889868 24 C 3.981632 7.621977 11.115704 5.148883 6.606552 25 C 7.097840 5.188441 6.301250 4.033037 2.089245 26 C 4.705682 8.724107 12.422730 6.530624 7.788838 27 C 4.968923 8.020754 11.039456 4.835782 6.609065 28 C 6.079666 9.992261 13.521482 7.446429 8.794557 29 C 6.287191 9.381878 12.256317 6.007711 7.764766 30 C 6.759469 10.288281 13.446800 7.222750 8.784567 31 C 8.190512 11.681141 14.707383 8.451157 10.022776 32 H 2.775303 2.360465 6.080003 3.304452 4.075758 33 H 3.334629 3.904131 7.419231 2.568589 2.075250 34 H 3.345918 2.317153 6.386583 3.352810 2.059629 35 H 4.387929 4.966733 6.945270 2.534295 5.202380 36 H 4.787609 3.925370 5.467885 3.116185 5.151502 37 H 3.827562 4.629691 7.092739 3.850181 5.928581 38 H 5.212959 4.584244 6.350787 0.972465 2.488916 39 H 6.458366 4.491678 4.493329 2.328564 3.847891 40 H 6.948924 2.570448 2.608363 5.836198 5.085221 41 H 8.352753 5.191101 2.597613 4.752798 5.392158 42 H 5.822814 3.152411 5.825087 4.845597 2.128041 43 H 2.452463 6.815577 11.105593 6.150856 6.683291 44 H 8.043921 6.190507 6.756438 4.633805 3.130097 45 H 4.439358 8.714706 12.667049 7.041150 8.081374 46 H 4.898131 7.387210 10.111244 3.882052 5.891224 47 H 6.780327 10.858665 14.518046 8.493229 9.731059 48 H 7.108234 9.845343 12.366724 6.148160 8.025856 6 7 8 9 10 6 N 0.000000 7 N 5.130190 0.000000 8 N 6.979853 2.254800 0.000000 9 N 7.612526 10.697595 12.767521 0.000000 10 C 3.203321 2.980937 4.424064 10.334111 0.000000 11 C 2.491409 4.471366 5.864629 10.046105 1.558378 12 C 3.550886 2.430184 3.603346 10.352887 1.548996 13 C 4.652128 3.361869 4.203269 11.780108 1.536037 14 C 3.034512 5.407021 6.926096 10.127853 2.553808 15 C 1.297412 4.929550 6.487559 8.869533 2.546973 16 C 5.509436 4.205284 4.389356 12.885667 2.574316 17 C 5.475696 3.644496 4.510110 12.167473 2.548399 18 C 1.379280 6.026969 7.802351 6.864838 4.411132 19 C 6.842314 5.099512 4.859803 14.184068 3.864225 20 C 6.815211 4.634875 4.968080 13.523719 3.842647 21 C 6.048905 2.199934 1.323592 12.300409 3.533912 22 C 2.314152 6.502283 7.984874 7.766181 4.791642 23 C 7.380610 5.253436 5.111348 14.449549 4.328439 24 C 2.458194 6.738513 8.669345 5.389345 5.515864 25 C 6.440585 1.321886 1.355359 11.802375 4.085027 26 C 3.736011 7.974100 9.820875 4.831785 6.818720 27 C 2.841279 6.461532 8.565904 4.832362 5.546678 28 C 4.873809 8.820739 10.747248 3.509321 7.911938 29 C 4.223879 7.475227 9.609320 3.509806 6.840835 30 C 5.069603 8.599249 10.651677 2.595181 7.922387 31 C 6.470750 9.730192 11.798260 1.159990 9.243861 32 H 3.327941 4.961094 5.978711 10.940100 2.140779 33 H 2.963421 2.720344 4.198943 9.367598 2.164664 34 H 3.990528 3.305011 3.917096 10.997053 2.197729 35 H 2.808312 5.334500 7.110449 9.347014 2.829892 36 H 4.068560 5.512304 6.830492 11.091510 2.771282 37 H 3.275048 6.411621 7.883649 10.194438 3.500352 38 H 3.769276 1.992706 4.082582 9.652313 1.934924 39 H 5.246851 3.540249 4.826726 11.463726 2.713361 40 H 7.577843 5.922280 5.387351 15.027093 4.725781 41 H 7.554695 5.218438 5.569654 13.929746 4.711382 42 H 6.374794 3.227741 2.152807 12.896433 3.924947 43 H 3.356706 7.350402 8.732259 7.730811 5.807803 44 H 7.161855 2.101101 2.150378 12.001083 4.923961 45 H 4.091001 8.430768 10.130973 5.633760 7.125987 46 H 2.472332 5.646442 7.817291 5.650043 4.743971 47 H 5.836487 9.801790 11.668850 3.492021 8.899848 48 H 4.856297 7.559693 9.748044 3.492521 7.153802 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075598 0.000000 15 C 1.507521 2.900490 3.870882 2.495283 0.000000 16 C 3.167045 3.088358 1.393887 3.838209 4.492067 17 C 3.566957 3.638553 1.394847 3.628178 4.912571 18 C 3.672774 4.411366 5.890095 4.293257 2.217667 19 C 4.447828 4.387818 2.448940 4.861246 5.831792 20 C 4.744534 4.798096 2.438510 4.689347 6.168513 21 C 4.829740 2.528403 3.456375 6.032850 5.413938 22 C 3.915463 4.550948 6.181932 4.770536 2.436321 23 C 5.075480 5.073378 2.792502 5.193765 6.529323 24 C 4.940981 5.523125 7.020979 5.352686 3.585935 25 C 5.612395 3.475132 4.082722 6.531259 6.171736 26 C 6.160036 6.702661 8.326465 6.588462 4.722507 27 C 5.225784 5.709725 7.008734 5.442082 4.126389 28 C 7.353889 7.816241 9.424181 7.674007 5.972474 29 C 6.587164 6.980062 8.277198 6.709955 5.511084 30 C 7.538243 7.937816 9.403591 7.727631 6.302779 31 C 8.918949 9.261427 10.705315 9.041632 7.719889 32 H 1.093373 2.820524 2.635027 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184079 2.624484 34 H 2.746386 1.088997 2.863280 4.224671 3.072186 35 H 2.167523 4.191356 3.541634 1.090540 2.755535 36 H 2.171110 4.245546 2.704473 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424209 2.713719 3.780616 3.754825 39 H 3.754474 3.880303 2.130390 3.633512 4.938754 40 H 5.160771 5.067976 3.424295 5.641882 6.474507 41 H 5.625568 5.706121 3.422494 5.392033 7.024177 42 H 4.987897 2.864176 3.752745 6.272067 5.568968 43 H 4.950324 5.421574 7.181497 5.813791 3.495962 44 H 6.467541 4.458241 4.880704 7.254565 7.021165 45 H 6.338573 6.920447 8.607295 6.861664 4.845983 46 H 4.582745 5.062500 6.147605 4.727577 3.726327 47 H 8.289236 8.742008 10.415481 8.629890 6.866071 48 H 7.054317 7.379544 8.512972 7.064505 6.144269 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796654 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512027 4.146744 6.838806 4.231516 4.779837 22 C 6.655487 7.280581 1.367523 8.010896 8.550742 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900457 7.769710 1.475712 9.253982 9.142553 25 C 4.684216 4.172527 7.311520 5.295706 4.835368 26 C 9.124039 9.134247 2.510025 10.489318 10.501494 27 C 8.073575 7.529091 2.484006 9.380057 8.907225 28 C 10.313297 10.122982 3.780484 11.671272 11.503097 29 C 9.392343 8.694612 3.763632 10.680606 10.061096 30 C 10.434849 9.928075 4.269693 11.759582 11.305319 31 C 11.782573 11.147447 5.704861 13.092291 12.514229 32 H 2.751663 3.850945 4.310081 3.981707 4.821160 33 H 4.138222 4.472346 3.619466 5.461280 5.724320 34 H 2.923704 4.160188 4.698447 4.202708 5.157790 35 H 4.564608 3.834068 4.109979 5.586499 4.990251 36 H 3.376042 3.006299 5.356501 4.162983 3.855164 37 H 4.557569 4.631626 4.321697 5.525998 5.585397 38 H 3.997471 2.872515 4.912979 5.045494 4.186859 39 H 3.350781 1.082977 6.587296 3.865981 2.145394 40 H 2.151584 3.865424 8.647362 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413243 4.633338 7.090272 4.059829 5.146828 43 H 7.572765 8.317652 2.212348 8.917909 9.574973 44 H 5.568691 4.711565 8.037491 6.063700 5.265603 45 H 9.261987 9.535341 2.740330 10.627871 10.875428 46 H 7.296585 6.558263 2.673216 8.560908 7.928044 47 H 11.252678 11.158000 4.654811 12.618307 12.535831 48 H 9.717656 8.765317 4.630805 10.952076 10.099492 21 22 23 24 25 21 C 0.000000 22 C 6.887663 0.000000 23 C 4.793455 8.844207 0.000000 24 C 7.842674 2.537908 9.783345 0.000000 25 C 2.091263 7.715995 5.337625 8.015516 0.000000 26 C 8.968352 3.031607 11.090589 1.400527 9.218752 27 C 7.911484 3.763481 9.721497 1.400276 7.722505 28 C 9.998746 4.411699 12.189114 2.421695 10.037684 29 C 9.059217 4.946478 10.951834 2.422007 8.677686 30 C 10.040628 5.207962 12.127604 2.794165 9.793294 31 C 11.272593 6.619175 13.399295 4.229356 10.873833 32 H 4.832714 4.221126 4.846488 5.693969 5.970459 33 H 3.238991 3.841490 6.110582 4.617073 3.884518 34 H 2.644549 4.518953 5.146545 5.956949 4.136226 35 H 6.343376 4.880548 5.735457 4.918469 6.513518 36 H 6.019928 5.791781 4.337651 6.413285 6.495697 37 H 6.910562 4.657049 5.955720 5.393462 7.551913 38 H 3.704740 5.656213 5.087459 5.588542 3.184608 39 H 4.596140 7.261513 3.369174 7.389677 4.183255 40 H 4.721934 8.516111 2.161383 9.973621 6.026184 41 H 5.584346 9.420554 2.144243 9.811921 5.309295 42 H 1.080325 6.935354 4.875547 8.213268 3.150623 43 H 7.626673 1.079884 9.814450 2.942686 8.520573 44 H 3.135518 8.553126 5.900932 8.605632 1.080409 45 H 9.184090 2.744610 11.344264 2.162193 9.659260 46 H 7.221689 4.025470 8.807191 2.146568 6.913566 47 H 10.898906 5.074873 13.184650 3.404355 11.000242 48 H 9.326566 5.884770 11.093075 3.404982 8.707083 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803859 6.149267 8.073750 7.527734 8.391017 33 H 5.757248 4.827840 6.831824 6.066404 6.965064 34 H 7.023129 6.362147 8.230359 7.672213 8.516975 35 H 6.212282 4.762127 7.163626 5.942688 7.048668 36 H 7.669787 6.422927 8.738823 7.661595 8.736429 37 H 6.492535 5.654621 7.606967 6.901250 7.786403 38 H 6.948027 5.177569 7.789642 6.253874 7.489180 39 H 8.782714 6.971052 9.663698 8.043910 9.336451 40 H 11.150945 10.207261 12.381630 11.535068 12.558634 41 H 11.193663 9.449166 12.122511 10.524420 11.819333 42 H 9.270614 8.448099 10.383203 9.653453 10.557789 43 H 2.929508 4.299334 4.257942 5.300041 5.282923 44 H 9.812618 8.162085 10.524266 8.998156 10.153005 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279432 3.311498 0.000000 34 H 9.881268 2.593543 1.778255 0.000000 35 H 8.298015 3.058455 4.283616 4.731033 0.000000 36 H 10.024123 2.492618 4.743878 4.530637 1.775885 37 H 9.105304 2.474386 4.898077 4.856640 1.774421 38 H 8.656169 4.034876 2.572568 3.479095 3.481420 39 H 10.486855 4.306812 4.508515 4.617310 3.519990 40 H 13.918054 4.511800 6.141406 4.678097 6.462060 41 H 12.964688 5.797134 6.571477 6.157616 5.546162 42 H 11.837997 4.756411 3.632106 2.540627 6.742258 43 H 6.622844 5.156465 4.671870 5.293206 5.938650 44 H 11.138365 6.907503 4.774781 5.187891 7.120397 45 H 4.583639 6.828259 6.011984 7.076055 6.644563 46 H 4.597385 5.589710 4.282811 5.827163 3.960529 47 H 2.675785 8.947617 7.746420 9.088397 8.163710 48 H 2.675810 8.059887 6.517136 8.175269 6.187991 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979980 4.815646 0.000000 39 H 3.152203 4.691206 2.393735 0.000000 40 H 4.970877 6.179646 6.022948 4.948343 0.000000 41 H 4.520048 6.286696 4.733834 2.493972 4.298048 42 H 6.246004 7.042920 4.522099 5.254199 4.318612 43 H 6.830369 5.623668 6.644701 8.319349 9.355844 44 H 7.183410 8.308058 3.708462 4.557877 6.825094 45 H 7.949719 6.655207 7.500010 9.294444 11.201734 46 H 5.631401 5.100139 4.218978 5.944179 9.440416 47 H 9.706767 8.492938 8.835919 10.724543 13.291408 48 H 7.931990 7.348952 6.309243 8.009166 11.863819 41 42 43 44 45 41 H 0.000000 42 H 6.042051 0.000000 43 H 10.463759 7.606397 0.000000 44 H 5.539904 4.166540 9.360689 0.000000 45 H 11.637184 9.364446 2.295320 10.334851 0.000000 46 H 8.426022 7.827557 4.765939 7.323074 4.294904 47 H 13.175537 11.236762 4.714738 11.497076 2.454856 48 H 10.459982 10.014381 6.315971 8.904339 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833755 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9420598711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8999425767 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 1088. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2550 207. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3422 3146. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 3 cycles NFock= 3 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 0.000000578 -0.000003447 -0.000002272 2 9 0.000000379 -0.000002257 -0.000000367 3 9 -0.000000349 0.000001997 0.000000454 4 8 -0.000000282 0.000001669 0.000000636 5 7 0.000000068 -0.000000755 0.000003295 6 7 -0.000000082 -0.000000435 -0.000001650 7 7 -0.000000039 0.000000479 0.000004294 8 7 0.000000101 -0.000000731 0.000005783 9 7 -0.000000494 0.000001863 -0.000000487 10 6 -0.000000092 0.000000216 0.000000186 11 6 0.000000013 -0.000000393 -0.000001778 12 6 0.000000218 -0.000001260 0.000001496 13 6 -0.000000146 0.000000634 0.000000233 14 6 -0.000000266 0.000001164 -0.000003069 15 6 0.000000269 -0.000001204 -0.000001891 16 6 0.000000151 -0.000000529 -0.000000186 17 6 -0.000000326 0.000002375 0.000000694 18 6 0.000000187 -0.000001510 -0.000001823 19 6 0.000000052 -0.000000174 0.000000073 20 6 -0.000000468 0.000002868 0.000000631 21 6 0.000000601 -0.000001881 0.000004150 22 6 0.000000494 -0.000003254 -0.000002035 23 6 -0.000000309 0.000001552 0.000000397 24 6 0.000000208 -0.000000782 -0.000001503 25 6 0.000000157 0.000000633 0.000005332 26 6 0.000000242 -0.000001751 -0.000001983 27 6 -0.000000210 0.000000861 -0.000000821 28 6 0.000000094 -0.000001111 -0.000001568 29 6 -0.000000390 0.000001576 -0.000000673 30 6 -0.000000300 0.000000566 -0.000000979 31 6 0.000000200 0.000001496 -0.000000965 32 1 0.000000217 -0.000001401 -0.000002161 33 1 0.000000280 -0.000001496 0.000001611 34 1 0.000000493 -0.000002535 0.000001045 35 1 -0.000000443 0.000002151 -0.000002697 36 1 -0.000000349 0.000001737 -0.000003029 37 1 -0.000000212 0.000000693 -0.000004418 38 1 -0.000000257 0.000001761 0.000001884 39 1 -0.000000583 0.000003381 0.000000795 40 1 0.000000191 -0.000001170 -0.000000194 41 1 -0.000000721 0.000004205 0.000000923 42 1 0.000000578 -0.000002802 0.000003671 43 1 0.000000709 -0.000004347 -0.000002318 44 1 -0.000000162 0.000001675 0.000006514 45 1 0.000000470 -0.000002991 -0.000002606 46 1 -0.000000296 0.000001581 -0.000000481 47 1 0.000000305 -0.000001762 -0.000002107 48 1 -0.000000477 0.000002847 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006514 RMS 0.000001800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000082 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= 4.00D-11 DEPred=-1.76D-11 R=-2.27D+00 Trust test=-2.27D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00165 0.00313 0.00347 0.00602 0.00612 Eigenvalues --- 0.00868 0.00950 0.01226 0.01479 0.01515 Eigenvalues --- 0.01733 0.01869 0.01957 0.02097 0.02104 Eigenvalues --- 0.02149 0.02165 0.02178 0.02198 0.02209 Eigenvalues --- 0.02212 0.02219 0.02233 0.02248 0.02264 Eigenvalues --- 0.02270 0.02283 0.02293 0.02324 0.02475 Eigenvalues --- 0.02515 0.02697 0.02928 0.03447 0.03946 Eigenvalues --- 0.04963 0.05214 0.05269 0.05555 0.05613 Eigenvalues --- 0.05699 0.05985 0.06470 0.06528 0.06998 Eigenvalues --- 0.07736 0.08322 0.08547 0.09305 0.12327 Eigenvalues --- 0.14443 0.15315 0.15639 0.15939 0.15985 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16014 Eigenvalues --- 0.16034 0.16088 0.16168 0.16461 0.17149 Eigenvalues --- 0.17618 0.19557 0.20160 0.21979 0.22173 Eigenvalues --- 0.22855 0.22943 0.23316 0.23927 0.24052 Eigenvalues --- 0.24265 0.24731 0.24856 0.24996 0.25182 Eigenvalues --- 0.25416 0.25859 0.26316 0.26723 0.27374 Eigenvalues --- 0.28609 0.29138 0.29850 0.30758 0.32065 Eigenvalues --- 0.32463 0.32697 0.33804 0.34513 0.34519 Eigenvalues --- 0.34594 0.34665 0.34756 0.34931 0.35067 Eigenvalues --- 0.35422 0.35489 0.35567 0.35590 0.35652 Eigenvalues --- 0.35733 0.35843 0.36047 0.36071 0.36233 Eigenvalues --- 0.36461 0.40754 0.41487 0.42158 0.42601 Eigenvalues --- 0.42997 0.43545 0.44173 0.45928 0.46466 Eigenvalues --- 0.46737 0.46931 0.47523 0.47853 0.47945 Eigenvalues --- 0.48094 0.49219 0.49788 0.50253 0.52136 Eigenvalues --- 0.52448 0.53556 0.55311 0.56445 0.61459 Eigenvalues --- 0.64331 0.65532 1.29373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.64342431D-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: 0.29806 0.70194 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002029 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 3.29769 0.00000 0.00000 -0.00000 0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 -0.00000 0.00000 0.00000 2.53429 R5 2.65830 -0.00000 -0.00000 0.00000 0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 0.00000 -0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 -0.00000 0.00000 2.94491 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 2.84880 -0.00000 -0.00000 0.00000 0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 -0.00000 0.00000 -0.00000 2.61512 R30 2.62807 0.00000 -0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 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-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 3.13449 D84 -0.00675 0.00000 0.00000 -0.00000 0.00000 -0.00675 D85 0.00302 0.00000 0.00000 -0.00000 0.00000 0.00302 D86 -3.12333 -0.00000 -0.00000 -0.00000 -0.00000 -3.12333 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 -2.92635 D90 0.21689 -0.00000 -0.00003 0.00000 -0.00003 0.21687 D91 0.22994 -0.00000 -0.00003 0.00000 -0.00003 0.22992 D92 -2.91002 -0.00000 -0.00003 0.00000 -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 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14072 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -3.13858 D115 3.14001 0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 0.00000 -0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 0.00000 0.00000 -0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 -0.00000 0.00000 -0.00495 D121 0.00321 0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 0.00000 0.00000 -0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 -0.00000 0.00000 -0.00165 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 0.000020 0.000004 NO Predicted change in Energy=-3.678263D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763100 -1.701506 2.596168 2 9 0 -3.549694 -0.999433 1.766635 3 9 0 -6.991890 -0.956780 -1.398849 4 8 0 -0.814835 0.236365 -1.265752 5 7 0 -2.119026 2.019099 0.700645 6 7 0 1.555728 -1.052754 0.249882 7 7 0 -1.848827 2.725736 -0.421634 8 7 0 -3.658603 3.572131 0.623569 9 7 0 8.633005 0.990582 -1.670397 10 6 0 -1.514118 -0.222418 -0.134661 11 6 0 -0.878740 -1.580936 0.288737 12 6 0 -1.367029 0.817477 1.003923 13 6 0 -2.998757 -0.433016 -0.467688 14 6 0 -0.818927 -2.561884 -0.886685 15 6 0 0.489455 -1.408517 0.897780 16 6 0 -3.943049 -0.805879 0.487407 17 6 0 -3.470912 -0.247661 -1.767039 18 6 0 2.658963 -0.984344 1.074870 19 6 0 -5.286156 -0.988160 0.208273 20 6 0 -4.810081 -0.419943 -2.100252 21 6 0 -3.203601 2.529739 1.300540 22 6 0 2.417505 -1.300510 2.383249 23 6 0 -5.695426 -0.787288 -1.100566 24 6 0 3.954000 -0.573999 0.498482 25 6 0 -2.799159 3.644567 -0.421948 26 6 0 5.152194 -0.726536 1.207382 27 6 0 3.990394 -0.017024 -0.785741 28 6 0 6.357601 -0.323767 0.655621 29 6 0 5.190410 0.387245 -1.349063 30 6 0 6.379634 0.236252 -0.627196 31 6 0 7.625817 0.653147 -1.204258 32 1 0 -1.530271 -1.997728 1.061561 33 1 0 -0.312855 1.081527 1.107298 34 1 0 -1.734968 0.429348 1.952548 35 1 0 -0.160241 -2.178851 -1.666875 36 1 0 -1.815058 -2.714624 -1.308692 37 1 0 -0.436408 -3.527127 -0.546851 38 1 0 -1.012598 1.183197 -1.366186 39 1 0 -2.758077 0.032995 -2.532505 40 1 0 -5.983072 -1.274456 0.985459 41 1 0 -5.163995 -0.273622 -3.113401 42 1 0 -3.612922 2.120607 2.212773 43 1 0 3.102413 -1.307345 3.218117 44 1 0 -2.866823 4.390549 -1.200547 45 1 0 5.152727 -1.174186 2.194921 46 1 0 3.064092 0.097054 -1.336049 47 1 0 7.280625 -0.446659 1.210509 48 1 0 5.210053 0.820153 -2.342745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447608 0.000000 3 F 8.755264 4.676626 0.000000 4 O 4.599961 4.266382 6.292640 0.000000 5 N 5.073712 3.506377 6.083464 2.957325 0.000000 6 N 2.560116 5.326229 8.705705 3.094922 4.810747 7 N 5.960684 4.643097 6.400544 2.824648 1.353460 8 N 7.159179 4.713561 5.975953 4.773246 2.188183 9 N 9.348065 12.813723 15.748121 9.486531 11.058294 10 C 3.851084 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107463 6.372450 2.392301 3.829913 12 C 3.663054 2.940564 6.368702 2.407079 1.449611 13 C 5.014762 2.369928 4.133583 2.419605 2.855135 14 C 3.920883 4.115635 6.398761 2.823811 5.019490 15 C 1.745062 4.151744 7.838948 3.014579 4.311797 16 C 5.234201 1.352264 3.588337 3.734376 3.369426 17 C 6.251247 3.613616 3.610499 2.745963 3.613206 18 C 2.534357 6.247094 9.962881 4.363017 5.655961 19 C 6.542507 2.333222 2.343790 4.864661 4.395083 20 C 7.399939 4.108187 2.353817 4.133899 4.586472 21 C 5.942794 3.576602 5.813231 4.189465 1.340495 22 C 1.715573 6.006523 10.146878 5.111284 5.867800 23 C 7.497612 3.587480 1.341089 4.989521 4.889867 24 C 3.981633 7.621983 11.115705 5.148883 6.606563 25 C 7.097831 5.188443 6.301248 4.033037 2.089245 26 C 4.705682 8.724110 12.422731 6.530621 7.788834 27 C 4.968925 8.020765 11.039457 4.835788 6.609097 28 C 6.079666 9.992266 13.521482 7.446427 8.794559 29 C 6.287193 9.381890 12.256317 6.007718 7.764799 30 C 6.759470 10.288289 13.446800 7.222752 8.784585 31 C 8.190513 11.681150 14.707382 8.451160 10.022797 32 H 2.775304 2.360464 6.080006 3.304452 4.075757 33 H 3.334619 3.904132 7.419231 2.568589 2.075250 34 H 3.345912 2.317155 6.386583 3.352810 2.059629 35 H 4.387932 4.966730 6.945266 2.534297 5.202382 36 H 4.787613 3.925364 5.467882 3.116188 5.151501 37 H 3.827568 4.629687 7.092738 3.850182 5.928581 38 H 5.212951 4.584245 6.350788 0.972465 2.488917 39 H 6.458364 4.491678 4.493329 2.328564 3.847890 40 H 6.948927 2.570448 2.608363 5.836198 5.085221 41 H 8.352753 5.191101 2.597613 4.752798 5.392157 42 H 5.822809 3.152410 5.825080 4.845595 2.128041 43 H 2.452463 6.815580 11.105595 6.150850 6.683287 44 H 8.043912 6.190508 6.756437 4.633805 3.130097 45 H 4.439357 8.714705 12.667051 7.041144 8.081357 46 H 4.898133 7.387225 10.111245 3.882065 5.891273 47 H 6.780327 10.858667 14.518046 8.493225 9.731052 48 H 7.108235 9.845357 12.366724 6.148171 8.025902 6 7 8 9 10 6 N 0.000000 7 N 5.130196 0.000000 8 N 6.979861 2.254800 0.000000 9 N 7.612526 10.697616 12.767549 0.000000 10 C 3.203324 2.980938 4.424063 10.334117 0.000000 11 C 2.491409 4.471367 5.864627 10.046104 1.558378 12 C 3.550894 2.430184 3.603346 10.352904 1.548996 13 C 4.652130 3.361870 4.203266 11.780112 1.536037 14 C 3.034509 5.407022 6.926093 10.127845 2.553808 15 C 1.297412 4.929550 6.487560 8.869533 2.546973 16 C 5.509439 4.205286 4.389354 12.885672 2.574316 17 C 5.475696 3.644497 4.510105 12.167473 2.548399 18 C 1.379280 6.026971 7.802357 6.864839 4.411133 19 C 6.842316 5.099513 4.859800 14.184072 3.864225 20 C 6.815211 4.634876 4.968074 13.523717 3.842647 21 C 6.048913 2.199934 1.323592 12.300435 3.533910 22 C 2.314152 6.502278 7.984873 7.766182 4.791640 23 C 7.380611 5.253437 5.111343 14.449549 4.328439 24 C 2.458194 6.738521 8.669358 5.389345 5.515867 25 C 6.440592 1.321886 1.355359 11.802400 4.085026 26 C 3.736013 7.974094 9.820872 4.831785 6.818719 27 C 2.841276 6.461564 8.565941 4.832362 5.546688 28 C 4.873811 8.820738 10.747251 3.509321 7.911939 29 C 4.223876 7.475260 9.609360 3.509806 6.840844 30 C 5.069603 8.599265 10.651700 2.595181 7.922392 31 C 6.470750 9.730211 11.798286 1.159990 9.243866 32 H 3.327940 4.961094 5.978709 10.940099 2.140779 33 H 2.963431 2.720343 4.198944 9.367619 2.164664 34 H 3.990536 3.305011 3.917096 10.997071 2.197729 35 H 2.808309 5.334502 7.110447 9.347005 2.829892 36 H 4.068557 5.512306 6.830489 11.091502 2.771282 37 H 3.275043 6.411622 7.883647 10.194426 3.500352 38 H 3.769277 1.992707 4.082582 9.652321 1.934924 39 H 5.246851 3.540249 4.826721 11.463724 2.713361 40 H 7.577845 5.922282 5.387349 15.027099 4.725781 41 H 7.554694 5.218438 5.569647 13.929742 4.711382 42 H 6.374803 3.227741 2.152807 12.896461 3.924945 43 H 3.356706 7.350395 8.732256 7.730814 5.807801 44 H 7.161861 2.101101 2.150378 12.001107 4.923961 45 H 4.091006 8.430748 10.130953 5.633760 7.125983 46 H 2.472327 5.646494 7.817346 5.650043 4.743986 47 H 5.836489 9.801779 11.668842 3.492021 8.899847 48 H 4.856294 7.559742 9.748100 3.492521 7.153815 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900491 3.870882 2.495283 0.000000 16 C 3.167045 3.088358 1.393887 3.838205 4.492068 17 C 3.566958 3.638553 1.394847 3.628178 4.912571 18 C 3.672774 4.411371 5.890096 4.293256 2.217667 19 C 4.447828 4.387818 2.448940 4.861242 5.831793 20 C 4.744535 4.798095 2.438510 4.689346 6.168513 21 C 4.829739 2.528403 3.456372 6.032848 5.413939 22 C 3.915463 4.550946 6.181932 4.770538 2.436321 23 C 5.075481 5.073378 2.792502 5.193763 6.529324 24 C 4.940981 5.523135 7.020982 5.352682 3.585935 25 C 5.612394 3.475132 4.082722 6.531259 6.171736 26 C 6.160039 6.702659 8.326465 6.588468 4.722509 27 C 5.225781 5.709752 7.008740 5.442065 4.126387 28 C 7.353891 7.816243 9.424181 7.674010 5.972475 29 C 6.587162 6.980088 8.277203 6.709939 5.511083 30 C 7.538243 7.937831 9.403594 7.727625 6.302779 31 C 8.918949 9.261444 10.705319 9.041625 7.719889 32 H 1.093373 2.820523 2.635029 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184080 2.624485 34 H 2.746386 1.088996 2.863280 4.224671 3.072188 35 H 2.167524 4.191357 3.541632 1.090540 2.755535 36 H 2.171110 4.245545 2.704471 1.092564 3.447494 37 H 2.163683 4.706011 4.018136 1.092475 2.726296 38 H 3.224457 2.424208 2.713719 3.780617 3.754822 39 H 3.754476 3.880303 2.130390 3.633514 4.938753 40 H 5.160771 5.067976 3.424295 5.641878 6.474509 41 H 5.625569 5.706120 3.422494 5.392034 7.024177 42 H 4.987895 2.864176 3.752741 6.272063 5.568970 43 H 4.950324 5.421572 7.181496 5.813793 3.495962 44 H 6.467541 4.458241 4.880704 7.254565 7.021164 45 H 6.338578 6.920434 8.607294 6.861680 4.845987 46 H 4.582740 5.062540 6.147614 4.727549 3.726324 47 H 8.289239 8.742004 10.415480 8.629899 6.866073 48 H 7.054313 7.379579 8.512980 7.064481 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630500 6.796654 0.000000 19 C 1.383863 2.783039 7.992241 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512025 4.146739 6.838812 4.231513 4.779831 22 C 6.655489 7.280579 1.367523 8.010898 8.550742 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900461 7.769710 1.475712 9.253985 9.142552 25 C 4.684217 4.172524 7.311523 5.295706 4.835365 26 C 9.124041 9.134246 2.510025 10.489320 10.501493 27 C 8.073582 7.529092 2.484007 9.380062 8.907224 28 C 10.313299 10.122981 3.780484 11.671274 11.503096 29 C 9.392350 8.694613 3.763632 10.680612 10.061096 30 C 10.434854 9.928075 4.269693 11.759586 11.305318 31 C 11.782579 11.147446 5.704861 13.092295 12.514227 32 H 2.751664 3.850947 4.310081 3.981709 4.821164 33 H 4.138222 4.472346 3.619472 5.461280 5.724320 34 H 2.923705 4.160188 4.698454 4.202709 5.157790 35 H 4.564605 3.834066 4.109978 5.586495 4.990249 36 H 3.376036 3.006300 5.356501 4.162978 3.855164 37 H 4.557566 4.631627 4.321695 5.525995 5.585397 38 H 3.997472 2.872516 4.912977 5.045495 4.186859 39 H 3.350781 1.082977 6.587295 3.865980 2.145394 40 H 2.151584 3.865424 8.647365 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413239 4.633332 7.090281 4.059824 5.146822 43 H 7.572767 8.317650 2.212349 8.917911 9.574972 44 H 5.568691 4.711563 8.037493 6.063701 5.265601 45 H 9.261987 9.535340 2.740331 10.627872 10.875428 46 H 7.296596 6.558266 2.673216 8.560915 7.928044 47 H 11.252679 11.157999 4.654811 12.618308 12.535830 48 H 9.717666 8.765319 4.630806 10.952082 10.099491 21 22 23 24 25 21 C 0.000000 22 C 6.887663 0.000000 23 C 4.793451 8.844208 0.000000 24 C 7.842686 2.537909 9.783346 0.000000 25 C 2.091263 7.715990 5.337624 8.015525 0.000000 26 C 8.968351 3.031606 11.090589 1.400527 9.218746 27 C 7.911519 3.763484 9.721499 1.400276 7.722540 28 C 9.998750 4.411698 12.189114 2.421695 10.037684 29 C 9.059254 4.946480 10.951835 2.422008 8.677724 30 C 10.040650 5.207964 12.127605 2.794166 9.793313 31 C 11.272617 6.619176 13.399295 4.229356 10.873855 32 H 4.832712 4.221127 4.846491 5.693969 5.970458 33 H 3.238992 3.841487 6.110582 4.617085 3.884517 34 H 2.644549 4.518954 5.146546 5.956959 4.136227 35 H 6.343375 4.880549 5.735453 4.918465 6.513519 36 H 6.019924 5.791782 4.337648 6.413282 6.495697 37 H 6.910560 4.657052 5.955719 5.393456 7.551913 38 H 3.704740 5.656207 5.087460 5.588543 3.184608 39 H 4.596135 7.261510 3.369174 7.389675 4.183252 40 H 4.721932 8.516114 2.161383 9.973625 6.026184 41 H 5.584340 9.420553 2.144243 9.811919 5.309291 42 H 1.080325 6.935356 4.875541 8.213282 3.150623 43 H 7.626672 1.079884 9.814452 2.942687 8.520567 44 H 3.135518 8.553121 5.900931 8.605641 1.080409 45 H 9.184073 2.744606 11.344265 2.162193 9.659238 46 H 7.221740 4.025474 8.807194 2.146568 6.913620 47 H 10.898901 5.074871 13.184650 3.404355 11.000232 48 H 9.326617 5.884773 11.093077 3.404982 8.707138 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803862 6.149264 8.073751 7.527732 8.391017 33 H 5.757245 4.827874 6.831827 6.066437 6.965083 34 H 7.023129 6.362173 8.230363 7.672239 8.516991 35 H 6.212289 4.762107 7.163630 5.942669 7.048661 36 H 7.669793 6.422912 8.738826 7.661579 8.736423 37 H 6.492544 5.654597 7.606972 6.901227 7.786393 38 H 6.948020 5.177584 7.789639 6.253889 7.489186 39 H 8.782712 6.971051 9.663696 8.043909 9.336449 40 H 11.150947 10.207268 12.381633 11.535074 12.558639 41 H 11.193662 9.449164 12.122509 10.524416 11.819330 42 H 9.270614 8.448134 10.383209 9.653490 10.557812 43 H 2.929504 4.299339 4.257941 5.300046 5.282925 44 H 9.812610 8.162119 10.524264 8.998194 10.153023 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279451 3.311496 0.000000 34 H 9.881285 2.593541 1.778255 0.000000 35 H 8.298007 3.058455 4.283619 4.731034 0.000000 36 H 10.024116 2.492617 4.743879 4.530635 1.775885 37 H 9.105292 2.474386 4.898078 4.856639 1.774421 38 H 8.656176 4.034876 2.572567 3.479095 3.481421 39 H 10.486853 4.306815 4.508514 4.617309 3.519990 40 H 13.918060 4.511802 6.141406 4.678098 6.462056 41 H 12.964684 5.797137 6.571476 6.157616 5.546160 42 H 11.838023 4.756407 3.632107 2.540627 6.742256 43 H 6.622847 5.156465 4.671865 5.293206 5.938652 44 H 11.138387 6.907502 4.774780 5.187892 7.120398 45 H 4.583638 6.828264 6.011968 7.076044 6.644580 46 H 4.597385 5.589706 4.282862 5.827200 3.960493 47 H 2.675786 8.947619 7.746415 9.088395 8.163719 48 H 2.675810 8.059883 6.517179 8.175303 6.187963 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979982 4.815647 0.000000 39 H 3.152207 4.691208 2.393735 0.000000 40 H 4.970871 6.179643 6.022949 4.948343 0.000000 41 H 4.520049 6.286697 4.733834 2.493972 4.298048 42 H 6.245998 7.042916 4.522098 5.254194 4.318608 43 H 6.830371 5.623671 6.644693 8.319346 9.355848 44 H 7.183410 8.308058 3.708462 4.557874 6.825095 45 H 7.949735 6.655229 7.499998 9.294443 11.201735 46 H 5.631375 5.100100 4.219006 5.944179 9.440425 47 H 9.706775 8.492950 8.835911 10.724540 13.291409 48 H 7.931967 7.348918 6.309267 8.009165 11.863827 41 42 43 44 45 41 H 0.000000 42 H 6.042044 0.000000 43 H 10.463757 7.606398 0.000000 44 H 5.539901 4.166540 9.360682 0.000000 45 H 11.637184 9.364432 2.295310 10.334828 0.000000 46 H 8.426019 7.827606 4.765946 7.323128 4.294904 47 H 13.175535 11.236759 4.714735 11.497064 2.454855 48 H 10.459978 10.014430 6.315978 8.904396 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833757 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9418099385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8996926435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 1851. 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 1851. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1460 489. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000537 -0.000003458 -0.000002287 2 9 0.000000382 -0.000002251 -0.000000372 3 9 -0.000000328 0.000001999 0.000000462 4 8 -0.000000247 0.000001637 0.000000632 5 7 0.000000290 -0.000000949 0.000003163 6 7 0.000000128 -0.000000406 -0.000001596 7 7 -0.000000059 0.000000595 0.000004109 8 7 0.000000330 -0.000000727 0.000005573 9 7 -0.000000358 0.000001922 -0.000000546 10 6 -0.000000034 0.000000206 0.000000176 11 6 0.000000049 -0.000000404 -0.000001783 12 6 0.000000271 -0.000001321 0.000001497 13 6 -0.000000090 0.000000678 0.000000248 14 6 -0.000000264 0.000001167 -0.000003058 15 6 0.000000091 -0.000001243 -0.000001814 16 6 0.000000086 -0.000000573 0.000000016 17 6 -0.000000431 0.000002394 0.000000538 18 6 0.000000302 -0.000001520 -0.000001754 19 6 0.000000006 -0.000000157 -0.000000004 20 6 -0.000000495 0.000002848 0.000000680 21 6 0.000000303 -0.000001583 0.000004191 22 6 0.000000526 -0.000003195 -0.000002237 23 6 -0.000000245 0.000001571 0.000000375 24 6 0.000000048 -0.000000801 -0.000001557 25 6 -0.000000016 0.000000561 0.000005604 26 6 0.000000215 -0.000001776 -0.000002067 27 6 -0.000000162 0.000000894 -0.000000733 28 6 0.000000157 -0.000001080 -0.000001778 29 6 -0.000000333 0.000001604 -0.000000546 30 6 -0.000000141 0.000000607 -0.000001003 31 6 -0.000000207 0.000001348 -0.000000786 32 1 0.000000196 -0.000001402 -0.000002144 33 1 0.000000309 -0.000001484 0.000001611 34 1 0.000000450 -0.000002557 0.000001090 35 1 -0.000000429 0.000002160 -0.000002715 36 1 -0.000000369 0.000001730 -0.000003038 37 1 -0.000000207 0.000000695 -0.000004420 38 1 -0.000000293 0.000001807 0.000001898 39 1 -0.000000565 0.000003372 0.000000785 40 1 0.000000202 -0.000001159 -0.000000190 41 1 -0.000000699 0.000004195 0.000000946 42 1 0.000000554 -0.000002863 0.000003769 43 1 0.000000704 -0.000004339 -0.000002312 44 1 -0.000000146 0.000001608 0.000006554 45 1 0.000000484 -0.000003082 -0.000002587 46 1 -0.000000286 0.000001648 -0.000000456 47 1 0.000000277 -0.000001833 -0.000002137 48 1 -0.000000494 0.000002919 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006554 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000027 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 99 DE= -1.86D-11 DEPred=-3.68D-11 R= 5.07D-01 Trust test= 5.07D-01 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00167 0.00317 0.00363 0.00488 0.00616 Eigenvalues --- 0.00858 0.00962 0.01164 0.01482 0.01512 Eigenvalues --- 0.01735 0.01871 0.01959 0.02100 0.02105 Eigenvalues --- 0.02148 0.02163 0.02179 0.02197 0.02208 Eigenvalues --- 0.02212 0.02220 0.02231 0.02248 0.02261 Eigenvalues --- 0.02270 0.02281 0.02289 0.02322 0.02470 Eigenvalues --- 0.02513 0.02696 0.02908 0.03538 0.03934 Eigenvalues --- 0.04956 0.05188 0.05265 0.05549 0.05612 Eigenvalues --- 0.05697 0.06026 0.06460 0.06552 0.06947 Eigenvalues --- 0.07728 0.08345 0.08456 0.09312 0.12312 Eigenvalues --- 0.14604 0.15096 0.15406 0.15931 0.15981 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16008 Eigenvalues --- 0.16032 0.16090 0.16173 0.16421 0.17142 Eigenvalues --- 0.17547 0.19459 0.20337 0.21974 0.22221 Eigenvalues --- 0.22851 0.23109 0.23313 0.23913 0.24048 Eigenvalues --- 0.24243 0.24751 0.24840 0.25016 0.25198 Eigenvalues --- 0.25422 0.25885 0.26289 0.26678 0.27418 Eigenvalues --- 0.28547 0.29204 0.29846 0.30582 0.32016 Eigenvalues --- 0.32490 0.32717 0.33827 0.34512 0.34518 Eigenvalues --- 0.34569 0.34603 0.34676 0.34903 0.35101 Eigenvalues --- 0.35446 0.35490 0.35566 0.35594 0.35662 Eigenvalues --- 0.35748 0.35813 0.36053 0.36065 0.36252 Eigenvalues --- 0.36358 0.40554 0.41437 0.42114 0.42608 Eigenvalues --- 0.42922 0.43542 0.44272 0.45930 0.46293 Eigenvalues --- 0.46628 0.46827 0.47525 0.47807 0.47945 Eigenvalues --- 0.48047 0.49195 0.50199 0.50246 0.51999 Eigenvalues --- 0.52445 0.53549 0.55253 0.56443 0.61212 Eigenvalues --- 0.63839 0.65332 1.28932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.65456231D-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: 0.75300 0.24700 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000512 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 3.29769 -0.00000 -0.00000 0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 -0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 -0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 -0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 -0.00000 0.00000 0.00000 2.94491 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 2.84880 -0.00000 -0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 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 2.64661 -0.00000 -0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 -0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 -0.00000 0.00000 0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 -0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 -0.00000 0.00000 -0.00000 1.95225 A7 1.79218 0.00000 -0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 -0.00000 0.00000 1.79123 A9 1.87558 -0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 -0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 -0.00000 0.00000 -0.00000 1.91077 A14 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 -0.00000 -0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 -0.00000 -0.00000 0.00000 0.00000 1.92595 A19 1.89807 0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 -0.00000 -0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 -0.00000 -0.00000 0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 0.00000 -0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 -0.00000 0.00000 0.00000 1.94867 A26 1.90709 -0.00000 0.00000 -0.00000 0.00000 1.90709 A27 2.14468 -0.00000 -0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 -0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 0.00000 -0.00000 0.00000 -0.00000 1.92576 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 -0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 -0.00000 0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 0.00000 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0.00000 3.14001 D116 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 -0.00000 0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 -0.00000 0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 -0.00000 0.00000 0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 -0.00000 -0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 -0.00000 -0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.265416D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763099 -1.701508 2.596167 2 9 0 -3.549693 -0.999429 1.766637 3 9 0 -6.991892 -0.956780 -1.398844 4 8 0 -0.814836 0.236362 -1.265755 5 7 0 -2.119024 2.019099 0.700641 6 7 0 1.555727 -1.052756 0.249882 7 7 0 -1.848826 2.725733 -0.421640 8 7 0 -3.658597 3.572135 0.623568 9 7 0 8.633004 0.990589 -1.670392 10 6 0 -1.514118 -0.222420 -0.134662 11 6 0 -0.878740 -1.580938 0.288736 12 6 0 -1.367027 0.817477 1.003919 13 6 0 -2.998757 -0.433017 -0.467688 14 6 0 -0.818928 -2.561887 -0.886685 15 6 0 0.489455 -1.408519 0.897780 16 6 0 -3.943049 -0.805878 0.487408 17 6 0 -3.470913 -0.247664 -1.767038 18 6 0 2.658962 -0.984345 1.074870 19 6 0 -5.286157 -0.988158 0.208276 20 6 0 -4.810083 -0.419946 -2.100250 21 6 0 -3.203595 2.529743 1.300539 22 6 0 2.417504 -1.300511 2.383249 23 6 0 -5.695427 -0.787288 -1.100563 24 6 0 3.953999 -0.573999 0.498483 25 6 0 -2.799156 3.644567 -0.421953 26 6 0 5.152194 -0.726542 1.207380 27 6 0 3.990392 -0.017016 -0.785737 28 6 0 6.357601 -0.323772 0.655620 29 6 0 5.190407 0.387255 -1.349058 30 6 0 6.379633 0.236255 -0.627194 31 6 0 7.625816 0.653152 -1.204254 32 1 0 -1.530272 -1.997729 1.061560 33 1 0 -0.312853 1.081526 1.107294 34 1 0 -1.734966 0.429349 1.952545 35 1 0 -0.160242 -2.178854 -1.666875 36 1 0 -1.815059 -2.714626 -1.308692 37 1 0 -0.436409 -3.527129 -0.546851 38 1 0 -1.012599 1.183194 -1.366190 39 1 0 -2.758079 0.032990 -2.532506 40 1 0 -5.983072 -1.274452 0.985464 41 1 0 -5.163998 -0.273626 -3.113399 42 1 0 -3.612914 2.120614 2.212774 43 1 0 3.102412 -1.307346 3.218117 44 1 0 -2.866820 4.390548 -1.200553 45 1 0 5.152727 -1.174200 2.194917 46 1 0 3.064089 0.097066 -1.336043 47 1 0 7.280625 -0.446669 1.210506 48 1 0 5.210050 0.820169 -2.342737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447607 0.000000 3 F 8.755262 4.676626 0.000000 4 O 4.599963 4.266382 6.292640 0.000000 5 N 5.073713 3.506376 6.083464 2.957325 0.000000 6 N 2.560116 5.326228 8.705705 3.094923 4.810745 7 N 5.960686 4.643096 6.400543 2.824648 1.353460 8 N 7.159179 4.713562 5.975958 4.773248 2.188183 9 N 9.348065 12.813721 15.748122 9.486531 11.058288 10 C 3.851084 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107463 6.372450 2.392301 3.829913 12 C 3.663055 2.940564 6.368702 2.407079 1.449611 13 C 5.014762 2.369928 4.133583 2.419605 2.855135 14 C 3.920883 4.115637 6.398762 2.823810 5.019490 15 C 1.745062 4.151744 7.838947 3.014579 4.311796 16 C 5.234200 1.352264 3.588337 3.734376 3.369426 17 C 6.251246 3.613616 3.610499 2.745963 3.613207 18 C 2.534357 6.247092 9.962881 4.363017 5.655959 19 C 6.542506 2.333222 2.343790 4.864661 4.395082 20 C 7.399938 4.108187 2.353817 4.133899 4.586473 21 C 5.942793 3.576603 5.813235 4.189466 1.340496 22 C 1.715573 6.006522 10.146877 5.111285 5.867799 23 C 7.497611 3.587480 1.341089 4.989521 4.889868 24 C 3.981632 7.621981 11.115705 5.148884 6.606559 25 C 7.097832 5.188442 6.301250 4.033037 2.089245 26 C 4.705682 8.724108 12.422730 6.530622 7.788834 27 C 4.968924 8.020762 11.039458 4.835787 6.609089 28 C 6.079666 9.992264 13.521482 7.446427 8.794557 29 C 6.287192 9.381887 12.256318 6.007717 7.764790 30 C 6.759470 10.288287 13.446801 7.222752 8.784580 31 C 8.190513 11.681147 14.707383 8.451160 10.022791 32 H 2.775304 2.360465 6.080005 3.304452 4.075757 33 H 3.334620 3.904131 7.419231 2.568589 2.075250 34 H 3.345912 2.317154 6.386583 3.352810 2.059629 35 H 4.387932 4.966732 6.945268 2.534296 5.202381 36 H 4.787612 3.925367 5.467884 3.116186 5.151502 37 H 3.827568 4.629690 7.092739 3.850181 5.928581 38 H 5.212953 4.584244 6.350787 0.972465 2.488917 39 H 6.458364 4.491678 4.493329 2.328564 3.847891 40 H 6.948925 2.570448 2.608363 5.836198 5.085221 41 H 8.352752 5.191101 2.597613 4.752798 5.392157 42 H 5.822808 3.152412 5.825086 4.845597 2.128041 43 H 2.452463 6.815578 11.105594 6.150851 6.683286 44 H 8.043913 6.190508 6.756438 4.633805 3.130097 45 H 4.439357 8.714705 12.667050 7.041146 8.081360 46 H 4.898133 7.387221 10.111246 3.882062 5.891261 47 H 6.780327 10.858665 14.518046 8.493226 9.731052 48 H 7.108235 9.845354 12.366725 6.148169 8.025890 6 7 8 9 10 6 N 0.000000 7 N 5.130195 0.000000 8 N 6.979859 2.254800 0.000000 9 N 7.612526 10.697611 12.767540 0.000000 10 C 3.203324 2.980938 4.424064 10.334115 0.000000 11 C 2.491409 4.471366 5.864629 10.046105 1.558379 12 C 3.550892 2.430184 3.603346 10.352899 1.548996 13 C 4.652130 3.361869 4.203269 11.780111 1.536037 14 C 3.034509 5.407021 6.926096 10.127847 2.553808 15 C 1.297412 4.929550 6.487560 8.869534 2.546973 16 C 5.509438 4.205284 4.389356 12.885671 2.574316 17 C 5.475696 3.644496 4.510109 12.167474 2.548399 18 C 1.379280 6.026970 7.802354 6.864839 4.411133 19 C 6.842315 5.099512 4.859804 14.184071 3.864225 20 C 6.815211 4.634875 4.968079 13.523719 3.842647 21 C 6.048911 2.199934 1.323592 12.300427 3.533912 22 C 2.314152 6.502278 7.984871 7.766182 4.791640 23 C 7.380611 5.253436 5.111348 14.449550 4.328439 24 C 2.458194 6.738519 8.669353 5.389345 5.515866 25 C 6.440591 1.321886 1.355359 11.802393 4.085027 26 C 3.736013 7.974095 9.820870 4.831786 6.818719 27 C 2.841277 6.461557 8.565931 4.832362 5.546686 28 C 4.873811 8.820738 10.747247 3.509321 7.911939 29 C 4.223877 7.475252 9.609349 3.509806 6.840842 30 C 5.069603 8.599261 10.651692 2.595181 7.922391 31 C 6.470750 9.730206 11.798277 1.159990 9.243865 32 H 3.327940 4.961094 5.978711 10.940100 2.140779 33 H 2.963428 2.720344 4.198943 9.367613 2.164664 34 H 3.990534 3.305011 3.917096 10.997066 2.197729 35 H 2.808309 5.334501 7.110449 9.347007 2.829892 36 H 4.068558 5.512305 6.830492 11.091504 2.771282 37 H 3.275044 6.411621 7.883649 10.194429 3.500352 38 H 3.769278 1.992706 4.082583 9.652320 1.934924 39 H 5.246851 3.540249 4.826726 11.463726 2.713361 40 H 7.577844 5.922281 5.387352 15.027098 4.725781 41 H 7.554694 5.218437 5.569653 13.929744 4.711382 42 H 6.374800 3.227741 2.152807 12.896451 3.924947 43 H 3.356706 7.350396 8.732254 7.730813 5.807801 44 H 7.161860 2.101101 2.150378 12.001101 4.923961 45 H 4.091004 8.430753 10.130955 5.633760 7.125984 46 H 2.472328 5.646482 7.817332 5.650043 4.743982 47 H 5.836488 9.801781 11.668841 3.492021 8.899847 48 H 4.856294 7.559731 9.748086 3.492521 7.153812 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900490 3.870882 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838207 4.492068 17 C 3.566958 3.638553 1.394847 3.628178 4.912571 18 C 3.672774 4.411369 5.890096 4.293257 2.217667 19 C 4.447829 4.387818 2.448940 4.861244 5.831793 20 C 4.744535 4.798095 2.438510 4.689346 6.168513 21 C 4.829740 2.528403 3.456375 6.032850 5.413939 22 C 3.915463 4.550945 6.181931 4.770538 2.436321 23 C 5.075481 5.073378 2.792502 5.193764 6.529323 24 C 4.940981 5.523132 7.020981 5.352683 3.585935 25 C 5.612395 3.475132 4.082723 6.531259 6.171736 26 C 6.160038 6.702658 8.326464 6.588467 4.722508 27 C 5.225782 5.709745 7.008739 5.442069 4.126387 28 C 7.353891 7.816242 9.424181 7.674010 5.972475 29 C 6.587162 6.980081 8.277202 6.709943 5.511083 30 C 7.538243 7.937826 9.403593 7.727627 6.302779 31 C 8.918949 9.261439 10.705318 9.041627 7.719889 32 H 1.093373 2.820524 2.635028 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184080 2.624484 34 H 2.746386 1.088996 2.863280 4.224671 3.072187 35 H 2.167524 4.191356 3.541633 1.090540 2.755535 36 H 2.171110 4.245545 2.704472 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424209 2.713719 3.780616 3.754823 39 H 3.754475 3.880303 2.130390 3.633513 4.938753 40 H 5.160772 5.067976 3.424295 5.641880 6.474509 41 H 5.625569 5.706120 3.422494 5.392034 7.024177 42 H 4.987897 2.864176 3.752745 6.272067 5.568969 43 H 4.950324 5.421571 7.181495 5.813793 3.495962 44 H 6.467541 4.458241 4.880705 7.254565 7.021165 45 H 6.338577 6.920436 8.607294 6.861677 4.845986 46 H 4.582741 5.062530 6.147612 4.727555 3.726325 47 H 8.289239 8.742004 10.415480 8.629897 6.866073 48 H 7.054314 7.379570 8.512979 7.064486 6.144268 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630499 6.796654 0.000000 19 C 1.383863 2.783039 7.992241 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512028 4.146743 6.838809 4.231516 4.779836 22 C 6.655488 7.280579 1.367523 8.010897 8.550741 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900459 7.769710 1.475712 9.253984 9.142553 25 C 4.684217 4.172526 7.311522 5.295706 4.835367 26 C 9.124040 9.134247 2.510025 10.489319 10.501494 27 C 8.073580 7.529092 2.484007 9.380061 8.907225 28 C 10.313298 10.122981 3.780484 11.671273 11.503096 29 C 9.392348 8.694613 3.763632 10.680611 10.061097 30 C 10.434853 9.928075 4.269693 11.759585 11.305319 31 C 11.782577 11.147447 5.704861 13.092294 12.514229 32 H 2.751664 3.850946 4.310081 3.981708 4.821162 33 H 4.138222 4.472346 3.619469 5.461280 5.724320 34 H 2.923704 4.160188 4.698451 4.202709 5.157790 35 H 4.564607 3.834067 4.109979 5.586497 4.990250 36 H 3.376039 3.006299 5.356501 4.162980 3.855164 37 H 4.557568 4.631626 4.321695 5.525997 5.585397 38 H 3.997471 2.872515 4.912978 5.045494 4.186859 39 H 3.350781 1.082977 6.587295 3.865981 2.145394 40 H 2.151584 3.865424 8.647364 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413243 4.633337 7.090277 4.059830 5.146828 43 H 7.572765 8.317650 2.212349 8.917910 9.574972 44 H 5.568691 4.711565 8.037492 6.063701 5.265603 45 H 9.261987 9.535341 2.740331 10.627871 10.875428 46 H 7.296593 6.558266 2.673216 8.560914 7.928045 47 H 11.252679 11.157999 4.654811 12.618308 12.535830 48 H 9.717664 8.765319 4.630806 10.952081 10.099493 21 22 23 24 25 21 C 0.000000 22 C 6.887660 0.000000 23 C 4.793455 8.844207 0.000000 24 C 7.842681 2.537908 9.783346 0.000000 25 C 2.091263 7.715990 5.337625 8.015522 0.000000 26 C 8.968348 3.031606 11.090589 1.400527 9.218746 27 C 7.911509 3.763483 9.721499 1.400276 7.722531 28 C 9.998746 4.411698 12.189114 2.421695 10.037682 29 C 9.059243 4.946479 10.951835 2.422008 8.677714 30 C 10.040642 5.207963 12.127605 2.794165 9.793307 31 C 11.272609 6.619176 13.399296 4.229356 10.873849 32 H 4.832714 4.221127 4.846490 5.693969 5.970459 33 H 3.238991 3.841486 6.110582 4.617081 3.884518 34 H 2.644549 4.518952 5.146546 5.956956 4.136226 35 H 6.343376 4.880550 5.735455 4.918466 6.513519 36 H 6.019927 5.791782 4.337650 6.413282 6.495698 37 H 6.910562 4.657052 5.955720 5.393457 7.551914 38 H 3.704740 5.656208 5.087459 5.588544 3.184608 39 H 4.596139 7.261511 3.369174 7.389676 4.183254 40 H 4.721935 8.516112 2.161383 9.973623 6.026184 41 H 5.584345 9.420553 2.144243 9.811920 5.309294 42 H 1.080325 6.935352 4.875547 8.213276 3.150623 43 H 7.626669 1.079884 9.814450 2.942687 8.520566 44 H 3.135518 8.553121 5.900933 8.605638 1.080409 45 H 9.184074 2.744607 11.344264 2.162193 9.659242 46 H 7.221727 4.025473 8.807194 2.146568 6.913607 47 H 10.898899 5.074871 13.184650 3.404355 11.000232 48 H 9.326603 5.884772 11.093077 3.404982 8.707124 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149265 8.073751 7.527732 8.391017 33 H 5.757244 4.827865 6.831824 6.066428 6.965077 34 H 7.023128 6.362166 8.230361 7.672232 8.516986 35 H 6.212288 4.762112 7.163629 5.942673 7.048663 36 H 7.669792 6.422915 8.738825 7.661583 8.736424 37 H 6.492542 5.654602 7.606971 6.901232 7.786395 38 H 6.948023 5.177581 7.789641 6.253887 7.489185 39 H 8.782713 6.971052 9.663697 8.043910 9.336451 40 H 11.150946 10.207266 12.381631 11.535073 12.558637 41 H 11.193662 9.449165 12.122510 10.524418 11.819332 42 H 9.270611 8.448124 10.383204 9.653479 10.557804 43 H 2.929505 4.299337 4.257941 5.300045 5.282925 44 H 9.812611 8.162111 10.524264 8.998184 10.153018 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279446 3.311497 0.000000 34 H 9.881280 2.593542 1.778255 0.000000 35 H 8.298010 3.058455 4.283618 4.731034 0.000000 36 H 10.024118 2.492617 4.743879 4.530636 1.775885 37 H 9.105295 2.474386 4.898078 4.856640 1.774421 38 H 8.656175 4.034876 2.572568 3.479095 3.481420 39 H 10.486855 4.306813 4.508515 4.617309 3.519990 40 H 13.918058 4.511801 6.141406 4.678097 6.462058 41 H 12.964686 5.797136 6.571476 6.157616 5.546161 42 H 11.838014 4.756411 3.632106 2.540627 6.742258 43 H 6.622847 5.156465 4.671864 5.293204 5.938652 44 H 11.138381 6.907503 4.774781 5.187891 7.120397 45 H 4.583639 6.828262 6.011970 7.076046 6.644577 46 H 4.597385 5.589707 4.282849 5.827191 3.960501 47 H 2.675786 8.947619 7.746415 9.088394 8.163718 48 H 2.675810 8.059884 6.517168 8.175294 6.187969 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979981 4.815647 0.000000 39 H 3.152206 4.691207 2.393734 0.000000 40 H 4.970874 6.179645 6.022948 4.948343 0.000000 41 H 4.520049 6.286696 4.733833 2.493972 4.298048 42 H 6.246003 7.042920 4.522099 5.254198 4.318613 43 H 6.830371 5.623671 6.644695 8.319346 9.355846 44 H 7.183411 8.308058 3.708462 4.557876 6.825095 45 H 7.949731 6.655224 7.500002 9.294444 11.201734 46 H 5.631381 5.100109 4.219001 5.944180 9.440423 47 H 9.706774 8.492948 8.835914 10.724542 13.291408 48 H 7.931972 7.348926 6.309262 8.009167 11.863825 41 42 43 44 45 41 H 0.000000 42 H 6.042050 0.000000 43 H 10.463757 7.606394 0.000000 44 H 5.539903 4.166540 9.360682 0.000000 45 H 11.637184 9.364432 2.295312 10.334832 0.000000 46 H 8.426021 7.827594 4.765944 7.323116 4.294904 47 H 13.175536 11.236756 4.714736 11.497065 2.454856 48 H 10.459980 10.014417 6.315976 8.904382 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833756 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9418508034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8997335142 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2414 766. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2292 1676. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 2 cycles NFock= 2 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 -0.000003452 -0.000002279 2 9 0.000000382 -0.000002264 -0.000000397 3 9 -0.000000316 0.000001992 0.000000461 4 8 -0.000000246 0.000001629 0.000000613 5 7 0.000000369 -0.000000976 0.000003202 6 7 0.000000166 -0.000000396 -0.000001615 7 7 0.000000046 0.000000746 0.000004101 8 7 0.000000305 -0.000000818 0.000005510 9 7 -0.000000353 0.000001902 -0.000000562 10 6 -0.000000009 0.000000208 0.000000156 11 6 0.000000061 -0.000000416 -0.000001779 12 6 0.000000286 -0.000001350 0.000001512 13 6 -0.000000057 0.000000684 0.000000235 14 6 -0.000000269 0.000001158 -0.000003062 15 6 0.000000059 -0.000001235 -0.000001784 16 6 0.000000045 -0.000000601 0.000000083 17 6 -0.000000467 0.000002403 0.000000490 18 6 0.000000312 -0.000001504 -0.000001756 19 6 0.000000011 -0.000000173 -0.000000016 20 6 -0.000000510 0.000002855 0.000000701 21 6 0.000000158 -0.000001526 0.000004178 22 6 0.000000527 -0.000003195 -0.000002252 23 6 -0.000000237 0.000001580 0.000000356 24 6 0.000000032 -0.000000796 -0.000001550 25 6 -0.000000047 0.000000540 0.000005657 26 6 0.000000180 -0.000001712 -0.000002041 27 6 -0.000000163 0.000000822 -0.000000734 28 6 0.000000157 -0.000001060 -0.000001683 29 6 -0.000000368 0.000001551 -0.000000612 30 6 -0.000000147 0.000000599 -0.000001018 31 6 -0.000000168 0.000001375 -0.000000791 32 1 0.000000187 -0.000001394 -0.000002148 33 1 0.000000307 -0.000001472 0.000001607 34 1 0.000000445 -0.000002565 0.000001099 35 1 -0.000000428 0.000002165 -0.000002714 36 1 -0.000000375 0.000001734 -0.000003038 37 1 -0.000000213 0.000000699 -0.000004414 38 1 -0.000000285 0.000001811 0.000001918 39 1 -0.000000559 0.000003385 0.000000796 40 1 0.000000206 -0.000001173 -0.000000193 41 1 -0.000000700 0.000004205 0.000000952 42 1 0.000000552 -0.000002890 0.000003757 43 1 0.000000700 -0.000004349 -0.000002309 44 1 -0.000000132 0.000001604 0.000006556 45 1 0.000000485 -0.000003025 -0.000002576 46 1 -0.000000268 0.000001613 -0.000000474 47 1 0.000000280 -0.000001789 -0.000002121 48 1 -0.000000482 0.000002868 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006556 RMS 0.000001800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000067 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= -3.00D-11 DEPred=-3.27D-12 R= 9.19D+00 Trust test= 9.19D+00 RLast= 1.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00149 0.00309 0.00320 0.00595 0.00631 Eigenvalues --- 0.00873 0.00945 0.01241 0.01477 0.01514 Eigenvalues --- 0.01733 0.01867 0.01959 0.02097 0.02105 Eigenvalues --- 0.02149 0.02164 0.02179 0.02197 0.02208 Eigenvalues --- 0.02212 0.02219 0.02231 0.02248 0.02263 Eigenvalues --- 0.02270 0.02283 0.02293 0.02323 0.02476 Eigenvalues --- 0.02515 0.02697 0.02888 0.03452 0.03936 Eigenvalues --- 0.04959 0.05246 0.05278 0.05554 0.05613 Eigenvalues --- 0.05702 0.05991 0.06458 0.06526 0.07018 Eigenvalues --- 0.07731 0.08328 0.08598 0.09301 0.12343 Eigenvalues --- 0.14426 0.15317 0.15600 0.15924 0.15981 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16012 Eigenvalues --- 0.16032 0.16083 0.16181 0.16442 0.17145 Eigenvalues --- 0.17579 0.19592 0.20345 0.21977 0.22174 Eigenvalues --- 0.22842 0.22953 0.23282 0.23884 0.24099 Eigenvalues --- 0.24220 0.24729 0.24853 0.25011 0.25243 Eigenvalues --- 0.25516 0.25866 0.26364 0.26684 0.27402 Eigenvalues --- 0.28611 0.29167 0.29851 0.30906 0.32058 Eigenvalues --- 0.32525 0.32803 0.33975 0.34516 0.34521 Eigenvalues --- 0.34599 0.34660 0.34799 0.34944 0.35109 Eigenvalues --- 0.35489 0.35503 0.35579 0.35605 0.35654 Eigenvalues --- 0.35737 0.35822 0.36055 0.36106 0.36258 Eigenvalues --- 0.36449 0.40615 0.41587 0.42145 0.42615 Eigenvalues --- 0.43006 0.43580 0.44276 0.45947 0.46513 Eigenvalues --- 0.46597 0.46825 0.47545 0.47807 0.47918 Eigenvalues --- 0.48280 0.49226 0.49814 0.50279 0.52131 Eigenvalues --- 0.52442 0.53577 0.55290 0.56468 0.61399 Eigenvalues --- 0.64314 0.65499 1.29241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.33348543D-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: 0.28219 0.71781 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000623 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 -0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 -0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 -0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 -0.00000 0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 -0.00000 0.00000 -0.00000 2.73937 R9 2.53317 0.00000 -0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 -0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 -0.00000 0.00000 0.00000 2.94491 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 2.84880 -0.00000 -0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 -0.00000 0.00000 -0.00000 2.06618 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 -0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 -0.00000 -0.00000 -0.00000 2.61512 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 -0.00000 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0.00000 0.00100 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14001 0.00000 -0.00000 0.00000 0.00000 3.14001 D116 0.00044 0.00000 -0.00000 0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 -0.00000 0.00000 0.00000 -3.13985 D119 3.13379 0.00000 0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 0.00000 -0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 0.00000 -0.00000 0.00000 -0.00000 -3.14039 D124 -0.00165 0.00000 -0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 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=-1.002734D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763100 -1.701501 2.596170 2 9 0 -3.549694 -0.999436 1.766635 3 9 0 -6.991889 -0.956781 -1.398851 4 8 0 -0.814835 0.236367 -1.265749 5 7 0 -2.119028 2.019100 0.700646 6 7 0 1.555729 -1.052754 0.249883 7 7 0 -1.848826 2.725737 -0.421632 8 7 0 -3.658608 3.572129 0.623565 9 7 0 8.633006 0.990577 -1.670400 10 6 0 -1.514118 -0.222417 -0.134659 11 6 0 -0.878739 -1.580935 0.288739 12 6 0 -1.367031 0.817478 1.003925 13 6 0 -2.998756 -0.433016 -0.467687 14 6 0 -0.818926 -2.561883 -0.886683 15 6 0 0.489456 -1.408515 0.897782 16 6 0 -3.943049 -0.805881 0.487406 17 6 0 -3.470911 -0.247659 -1.767038 18 6 0 2.658963 -0.984342 1.074871 19 6 0 -5.286156 -0.988163 0.208272 20 6 0 -4.810080 -0.419942 -2.100252 21 6 0 -3.203606 2.529737 1.300537 22 6 0 2.417506 -1.300506 2.383250 23 6 0 -5.695425 -0.787289 -1.100567 24 6 0 3.954000 -0.573999 0.498482 25 6 0 -2.799160 3.644567 -0.421949 26 6 0 5.152195 -0.726539 1.207380 27 6 0 3.990394 -0.017022 -0.785740 28 6 0 6.357603 -0.323772 0.655618 29 6 0 5.190410 0.387247 -1.349062 30 6 0 6.379635 0.236250 -0.627198 31 6 0 7.625818 0.653143 -1.204260 32 1 0 -1.530270 -1.997727 1.061563 33 1 0 -0.312857 1.081528 1.107302 34 1 0 -1.734971 0.429348 1.952549 35 1 0 -0.160241 -2.178849 -1.666873 36 1 0 -1.815057 -2.714623 -1.308690 37 1 0 -0.436407 -3.527126 -0.546850 38 1 0 -1.012597 1.183199 -1.366183 39 1 0 -2.758076 0.032998 -2.532504 40 1 0 -5.983072 -1.274460 0.985457 41 1 0 -5.163994 -0.273620 -3.113401 42 1 0 -3.612929 2.120604 2.212769 43 1 0 3.102414 -1.307339 3.218118 44 1 0 -2.866822 4.390549 -1.200548 45 1 0 5.152728 -1.174192 2.194918 46 1 0 3.064091 0.097059 -1.336047 47 1 0 7.280627 -0.446667 1.210505 48 1 0 5.210053 0.820156 -2.342744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447608 0.000000 3 F 8.755265 4.676626 0.000000 4 O 4.599960 4.266383 6.292640 0.000000 5 N 5.073711 3.506379 6.083464 2.957324 0.000000 6 N 2.560116 5.326230 8.705705 3.094922 4.810749 7 N 5.960682 4.643100 6.400546 2.824648 1.353460 8 N 7.159179 4.713563 5.975948 4.773244 2.188183 9 N 9.348065 12.813725 15.748121 9.486532 11.058299 10 C 3.851083 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107462 6.372451 2.392301 3.829913 12 C 3.663053 2.940565 6.368702 2.407079 1.449611 13 C 5.014762 2.369928 4.133583 2.419605 2.855135 14 C 3.920884 4.115633 6.398761 2.823811 5.019490 15 C 1.745062 4.151745 7.838948 3.014578 4.311797 16 C 5.234201 1.352264 3.588337 3.734376 3.369427 17 C 6.251247 3.613616 3.610499 2.745963 3.613205 18 C 2.534357 6.247095 9.962882 4.363016 5.655962 19 C 6.542508 2.333222 2.343790 4.864661 4.395083 20 C 7.399940 4.108187 2.353817 4.133899 4.586471 21 C 5.942794 3.576603 5.813226 4.189463 1.340496 22 C 1.715573 6.006525 10.146879 5.111282 5.867800 23 C 7.497613 3.587481 1.341089 4.989521 4.889867 24 C 3.981632 7.621984 11.115705 5.148883 6.606565 25 C 7.097829 5.188445 6.301248 4.033035 2.089245 26 C 4.705682 8.724111 12.422731 6.530621 7.788838 27 C 4.968924 8.020766 11.039457 4.835788 6.609098 28 C 6.079666 9.992268 13.521482 7.446427 8.794564 29 C 6.287192 9.381891 12.256317 6.007717 7.764801 30 C 6.759470 10.288291 13.446800 7.222752 8.784589 31 C 8.190513 11.681152 14.707382 8.451160 10.022801 32 H 2.775305 2.360463 6.080007 3.304452 4.075757 33 H 3.334616 3.904132 7.419230 2.568590 2.075250 34 H 3.345912 2.317155 6.386582 3.352810 2.059629 35 H 4.387933 4.966728 6.945265 2.534297 5.202381 36 H 4.787613 3.925361 5.467881 3.116188 5.151501 37 H 3.827570 4.629685 7.092738 3.850182 5.928581 38 H 5.212949 4.584246 6.350789 0.972465 2.488916 39 H 6.458363 4.491678 4.493329 2.328564 3.847888 40 H 6.948928 2.570449 2.608363 5.836198 5.085223 41 H 8.352753 5.191101 2.597613 4.752798 5.392155 42 H 5.822811 3.152410 5.825073 4.845593 2.128041 43 H 2.452463 6.815582 11.105596 6.150848 6.683287 44 H 8.043909 6.190511 6.756437 4.633803 3.130097 45 H 4.439357 8.714707 12.667051 7.041144 8.081362 46 H 4.898133 7.387225 10.111245 3.882064 5.891272 47 H 6.780327 10.858669 14.518046 8.493225 9.731057 48 H 7.108235 9.845358 12.366723 6.148170 8.025903 6 7 8 9 10 6 N 0.000000 7 N 5.130197 0.000000 8 N 6.979862 2.254800 0.000000 9 N 7.612526 10.697617 12.767555 0.000000 10 C 3.203325 2.980939 4.424061 10.334118 0.000000 11 C 2.491409 4.471367 5.864627 10.046104 1.558379 12 C 3.550896 2.430184 3.603346 10.352909 1.548996 13 C 4.652130 3.361872 4.203263 11.780112 1.536037 14 C 3.034508 5.407023 6.926091 10.127844 2.553808 15 C 1.297412 4.929550 6.487560 8.869533 2.546973 16 C 5.509439 4.205288 4.389353 12.885673 2.574316 17 C 5.475696 3.644498 4.510099 12.167472 2.548399 18 C 1.379280 6.026971 7.802359 6.864838 4.411134 19 C 6.842316 5.099516 4.859798 14.184072 3.864225 20 C 6.815211 4.634877 4.968068 13.523716 3.842647 21 C 6.048916 2.199934 1.323592 12.300442 3.533909 22 C 2.314152 6.502276 7.984874 7.766182 4.791640 23 C 7.380611 5.253440 5.111338 14.449549 4.328439 24 C 2.458194 6.738521 8.669361 5.389345 5.515868 25 C 6.440593 1.321886 1.355359 11.802403 4.085025 26 C 3.736013 7.974095 9.820877 4.831786 6.818720 27 C 2.841277 6.461563 8.565943 4.832362 5.546688 28 C 4.873811 8.820740 10.747257 3.509321 7.911940 29 C 4.223877 7.475260 9.609362 3.509806 6.840845 30 C 5.069603 8.599266 10.651705 2.595181 7.922393 31 C 6.470750 9.730213 11.798292 1.159990 9.243867 32 H 3.327940 4.961095 5.978708 10.940099 2.140779 33 H 2.963434 2.720342 4.198945 9.367624 2.164664 34 H 3.990539 3.305012 3.917096 10.997077 2.197729 35 H 2.808308 5.334502 7.110445 9.347003 2.829892 36 H 4.068557 5.512307 6.830486 11.091500 2.771282 37 H 3.275042 6.411622 7.883645 10.194423 3.500352 38 H 3.769277 1.992707 4.082579 9.652322 1.934924 39 H 5.246851 3.540249 4.826715 11.463723 2.713361 40 H 7.577845 5.922286 5.387349 15.027100 4.725781 41 H 7.554694 5.218438 5.569640 13.929740 4.711382 42 H 6.374806 3.227741 2.152807 12.896469 3.924943 43 H 3.356706 7.350392 8.732258 7.730814 5.807800 44 H 7.161861 2.101101 2.150378 12.001109 4.923960 45 H 4.091005 8.430750 10.130960 5.633760 7.125984 46 H 2.472327 5.646491 7.817344 5.650043 4.743986 47 H 5.836489 9.801782 11.668850 3.492021 8.899848 48 H 4.856294 7.559741 9.748101 3.492521 7.153815 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900492 3.870882 2.495283 0.000000 16 C 3.167045 3.088359 1.393887 3.838204 4.492068 17 C 3.566959 3.638552 1.394847 3.628178 4.912571 18 C 3.672774 4.411373 5.890097 4.293256 2.217667 19 C 4.447828 4.387818 2.448940 4.861241 5.831793 20 C 4.744536 4.798094 2.438510 4.689346 6.168514 21 C 4.829738 2.528403 3.456369 6.032846 5.413940 22 C 3.915463 4.550946 6.181932 4.770538 2.436321 23 C 5.075481 5.073378 2.792502 5.193763 6.529324 24 C 4.940980 5.523138 7.020982 5.352681 3.585935 25 C 5.612394 3.475132 4.082721 6.531258 6.171736 26 C 6.160038 6.702663 8.326465 6.588466 4.722508 27 C 5.225782 5.709754 7.008740 5.442065 4.126387 28 C 7.353890 7.816248 9.424182 7.674008 5.972475 29 C 6.587162 6.980091 8.277203 6.709939 5.511083 30 C 7.538242 7.937834 9.403594 7.727624 6.302779 31 C 8.918949 9.261448 10.705319 9.041623 7.719889 32 H 1.093373 2.820523 2.635029 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184081 2.624485 34 H 2.746386 1.088997 2.863280 4.224671 3.072190 35 H 2.167524 4.191358 3.541631 1.090540 2.755535 36 H 2.171110 4.245545 2.704470 1.092564 3.447494 37 H 2.163683 4.706011 4.018136 1.092475 2.726296 38 H 3.224457 2.424208 2.713720 3.780618 3.754821 39 H 3.754477 3.880302 2.130390 3.633515 4.938753 40 H 5.160771 5.067977 3.424295 5.641876 6.474510 41 H 5.625570 5.706119 3.422494 5.392034 7.024178 42 H 4.987894 2.864176 3.752737 6.272061 5.568971 43 H 4.950324 5.421571 7.181496 5.813793 3.495962 44 H 6.467540 4.458241 4.880704 7.254564 7.021163 45 H 6.338577 6.920439 8.607294 6.861677 4.845986 46 H 4.582740 5.062540 6.147613 4.727550 3.726325 47 H 8.289239 8.742009 10.415481 8.629896 6.866073 48 H 7.054313 7.379581 8.512980 7.064481 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630500 6.796654 0.000000 19 C 1.383863 2.783039 7.992242 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512023 4.146734 6.838816 4.231510 4.779826 22 C 6.655490 7.280579 1.367523 8.010899 8.550742 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900461 7.769709 1.475712 9.253985 9.142552 25 C 4.684218 4.172522 7.311524 5.295707 4.835363 26 C 9.124042 9.134246 2.510025 10.489321 10.501493 27 C 8.073582 7.529091 2.484006 9.380062 8.907224 28 C 10.313300 10.122980 3.780484 11.671275 11.503095 29 C 9.392350 8.694612 3.763632 10.680612 10.061095 30 C 10.434855 9.928074 4.269693 11.759587 11.305317 31 C 11.782580 11.147446 5.704861 13.092296 12.514227 32 H 2.751664 3.850949 4.310082 3.981709 4.821165 33 H 4.138222 4.472346 3.619474 5.461280 5.724319 34 H 2.923704 4.160187 4.698457 4.202708 5.157789 35 H 4.564603 3.834066 4.109978 5.586494 4.990248 36 H 3.376034 3.006301 5.356500 4.162976 3.855164 37 H 4.557565 4.631627 4.321694 5.525994 5.585398 38 H 3.997472 2.872516 4.912976 5.045496 4.186860 39 H 3.350781 1.082977 6.587294 3.865981 2.145394 40 H 2.151584 3.865424 8.647366 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413235 4.633326 7.090285 4.059819 5.146814 43 H 7.572767 8.317650 2.212349 8.917912 9.574973 44 H 5.568693 4.711562 8.037493 6.063703 5.265600 45 H 9.261988 9.535340 2.740331 10.627873 10.875428 46 H 7.296596 6.558265 2.673216 8.560915 7.928043 47 H 11.252681 11.157998 4.654811 12.618309 12.535829 48 H 9.717666 8.765318 4.630805 10.952082 10.099490 21 22 23 24 25 21 C 0.000000 22 C 6.887665 0.000000 23 C 4.793446 8.844209 0.000000 24 C 7.842691 2.537908 9.783346 0.000000 25 C 2.091263 7.715989 5.337623 8.015526 0.000000 26 C 8.968357 3.031606 11.090590 1.400527 9.218749 27 C 7.911521 3.763483 9.721498 1.400276 7.722540 28 C 9.998757 4.411698 12.189114 2.421695 10.037687 29 C 9.059257 4.946480 10.951835 2.422008 8.677724 30 C 10.040655 5.207963 12.127604 2.794165 9.793316 31 C 11.272623 6.619176 13.399295 4.229356 10.873858 32 H 4.832711 4.221127 4.846492 5.693969 5.970458 33 H 3.238993 3.841486 6.110581 4.617088 3.884518 34 H 2.644550 4.518956 5.146545 5.956963 4.136227 35 H 6.343373 4.880550 5.735452 4.918464 6.513517 36 H 6.019921 5.791782 4.337648 6.413281 6.495696 37 H 6.910558 4.657053 5.955718 5.393455 7.551912 38 H 3.704738 5.656204 5.087460 5.588543 3.184606 39 H 4.596129 7.261510 3.369174 7.389675 4.183248 40 H 4.721930 8.516115 2.161383 9.973625 6.026186 41 H 5.584334 9.420553 2.144243 9.811919 5.309288 42 H 1.080325 6.935360 4.875534 8.213288 3.150623 43 H 7.626674 1.079884 9.814452 2.942687 8.520566 44 H 3.135517 8.553119 5.900932 8.605641 1.080409 45 H 9.184081 2.744607 11.344265 2.162193 9.659242 46 H 7.221740 4.025473 8.807193 2.146568 6.913617 47 H 10.898910 5.074871 13.184650 3.404355 11.000237 48 H 9.326619 5.884772 11.093076 3.404982 8.707137 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149265 8.073751 7.527732 8.391017 33 H 5.757250 4.827877 6.831832 6.066440 6.965087 34 H 7.023134 6.362176 8.230369 7.672243 8.516996 35 H 6.212287 4.762107 7.163627 5.942669 7.048659 36 H 7.669791 6.422912 8.738824 7.661579 8.736422 37 H 6.492540 5.654597 7.606968 6.901226 7.786390 38 H 6.948021 5.177583 7.789640 6.253889 7.489186 39 H 8.782711 6.971050 9.663695 8.043908 9.336448 40 H 11.150948 10.207268 12.381634 11.535075 12.558640 41 H 11.193661 9.449163 12.122508 10.524415 11.819329 42 H 9.270623 8.448138 10.383218 9.653494 10.557819 43 H 2.929505 4.299338 4.257941 5.300046 5.282925 44 H 9.812612 8.162117 10.524267 8.998193 10.153024 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279456 3.311495 0.000000 34 H 9.881290 2.593541 1.778255 0.000000 35 H 8.298006 3.058455 4.283620 4.731035 0.000000 36 H 10.024115 2.492617 4.743879 4.530635 1.775885 37 H 9.105290 2.474386 4.898079 4.856640 1.774421 38 H 8.656176 4.034876 2.572567 3.479095 3.481422 39 H 10.486852 4.306816 4.508514 4.617308 3.519991 40 H 13.918060 4.511802 6.141406 4.678097 6.462054 41 H 12.964682 5.797139 6.571476 6.157615 5.546160 42 H 11.838031 4.756406 3.632109 2.540628 6.742254 43 H 6.622847 5.156465 4.671864 5.293207 5.938652 44 H 11.138389 6.907502 4.774780 5.187892 7.120396 45 H 4.583639 6.828263 6.011972 7.076050 6.644577 46 H 4.597385 5.589707 4.282863 5.827202 3.960495 47 H 2.675786 8.947619 7.746421 9.088401 8.163717 48 H 2.675810 8.059884 6.517182 8.175306 6.187963 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979983 4.815648 0.000000 39 H 3.152209 4.691210 2.393735 0.000000 40 H 4.970868 6.179641 6.022950 4.948343 0.000000 41 H 4.520050 6.286698 4.733834 2.493972 4.298048 42 H 6.245994 7.042915 4.522096 5.254188 4.318603 43 H 6.830371 5.623672 6.644691 8.319345 9.355849 44 H 7.183410 8.308057 3.708460 4.557871 6.825098 45 H 7.949732 6.655225 7.499998 9.294442 11.201737 46 H 5.631376 5.100102 4.219004 5.944178 9.440425 47 H 9.706773 8.492946 8.835912 10.724540 13.291411 48 H 7.931967 7.348918 6.309266 8.009164 11.863827 41 42 43 44 45 41 H 0.000000 42 H 6.042036 0.000000 43 H 10.463757 7.606403 0.000000 44 H 5.539899 4.166540 9.360679 0.000000 45 H 11.637184 9.364441 2.295311 10.334831 0.000000 46 H 8.426018 7.827608 4.765944 7.323124 4.294904 47 H 13.175534 11.236770 4.714736 11.497067 2.454856 48 H 10.459976 10.014434 6.315977 8.904393 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833758 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9418276347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8997103335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 2766. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2766. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3121 594. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 3 cycles NFock= 3 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 0.000000567 -0.000003461 -0.000002299 2 9 0.000000379 -0.000002237 -0.000000359 3 9 -0.000000347 0.000002001 0.000000461 4 8 -0.000000280 0.000001648 0.000000657 5 7 0.000000116 -0.000000875 0.000003227 6 7 -0.000000072 -0.000000433 -0.000001620 7 7 -0.000000107 0.000000428 0.000004103 8 7 0.000000305 -0.000000723 0.000005732 9 7 -0.000000362 0.000001937 -0.000000535 10 6 -0.000000049 0.000000182 0.000000187 11 6 0.000000024 -0.000000370 -0.000001786 12 6 0.000000276 -0.000001315 0.000001490 13 6 -0.000000141 0.000000657 0.000000234 14 6 -0.000000265 0.000001165 -0.000003069 15 6 0.000000240 -0.000001200 -0.000001876 16 6 0.000000148 -0.000000540 -0.000000107 17 6 -0.000000362 0.000002373 0.000000635 18 6 0.000000187 -0.000001520 -0.000001777 19 6 0.000000013 -0.000000144 0.000000017 20 6 -0.000000469 0.000002848 0.000000652 21 6 0.000000491 -0.000001668 0.000004217 22 6 0.000000511 -0.000003258 -0.000002076 23 6 -0.000000277 0.000001563 0.000000412 24 6 0.000000150 -0.000000808 -0.000001536 25 6 0.000000035 0.000000631 0.000005486 26 6 0.000000318 -0.000001781 -0.000002024 27 6 -0.000000161 0.000000936 -0.000000861 28 6 0.000000119 -0.000001047 -0.000001855 29 6 -0.000000201 0.000001603 -0.000000499 30 6 -0.000000093 0.000000640 -0.000001043 31 6 -0.000000331 0.000001297 -0.000000735 32 1 0.000000206 -0.000001399 -0.000002151 33 1 0.000000291 -0.000001476 0.000001617 34 1 0.000000465 -0.000002533 0.000001054 35 1 -0.000000439 0.000002153 -0.000002700 36 1 -0.000000357 0.000001729 -0.000003035 37 1 -0.000000207 0.000000693 -0.000004425 38 1 -0.000000275 0.000001784 0.000001887 39 1 -0.000000577 0.000003352 0.000000786 40 1 0.000000197 -0.000001152 -0.000000188 41 1 -0.000000711 0.000004191 0.000000927 42 1 0.000000586 -0.000002808 0.000003708 43 1 0.000000715 -0.000004341 -0.000002304 44 1 -0.000000161 0.000001637 0.000006523 45 1 0.000000471 -0.000003079 -0.000002589 46 1 -0.000000318 0.000001641 -0.000000459 47 1 0.000000263 -0.000001830 -0.000002126 48 1 -0.000000514 0.000002910 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006523 RMS 0.000001801 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 0.000000052 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= 1.41D-11 DEPred=-1.00D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 1.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 Eigenvalues --- 0.00166 0.00310 0.00372 0.00474 0.00640 Eigenvalues --- 0.00856 0.00970 0.01156 0.01480 0.01511 Eigenvalues --- 0.01735 0.01876 0.01964 0.02099 0.02104 Eigenvalues --- 0.02147 0.02164 0.02177 0.02197 0.02208 Eigenvalues --- 0.02212 0.02220 0.02232 0.02248 0.02261 Eigenvalues --- 0.02271 0.02283 0.02289 0.02323 0.02467 Eigenvalues --- 0.02512 0.02696 0.02924 0.03542 0.03942 Eigenvalues --- 0.04961 0.05188 0.05259 0.05537 0.05612 Eigenvalues --- 0.05696 0.06041 0.06453 0.06549 0.06957 Eigenvalues --- 0.07725 0.08337 0.08444 0.09311 0.12302 Eigenvalues --- 0.14638 0.15085 0.15432 0.15930 0.15982 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16008 Eigenvalues --- 0.16033 0.16088 0.16172 0.16439 0.17150 Eigenvalues --- 0.17584 0.19468 0.20307 0.21983 0.22222 Eigenvalues --- 0.22854 0.23109 0.23342 0.23953 0.24091 Eigenvalues --- 0.24239 0.24752 0.24841 0.25010 0.25192 Eigenvalues --- 0.25517 0.25881 0.26288 0.26720 0.27397 Eigenvalues --- 0.28554 0.29148 0.29862 0.30570 0.32026 Eigenvalues --- 0.32421 0.32759 0.33711 0.34453 0.34519 Eigenvalues --- 0.34542 0.34607 0.34679 0.34904 0.35079 Eigenvalues --- 0.35425 0.35490 0.35562 0.35594 0.35661 Eigenvalues --- 0.35746 0.35825 0.36051 0.36073 0.36234 Eigenvalues --- 0.36339 0.40508 0.41428 0.42090 0.42632 Eigenvalues --- 0.42908 0.43547 0.44274 0.45997 0.46465 Eigenvalues --- 0.46625 0.46831 0.47540 0.47836 0.47938 Eigenvalues --- 0.48083 0.49220 0.50222 0.50262 0.52015 Eigenvalues --- 0.52458 0.53558 0.55273 0.56438 0.61198 Eigenvalues --- 0.63782 0.65345 1.28914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-6.86461896D-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: 0.67130 0.32870 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001057 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 3.29769 0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 -0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 -0.00000 0.00000 0.00000 2.94491 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 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05791 -0.00000 -0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 0.00000 -0.00000 0.00000 0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 -0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 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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 3.13449 D84 -0.00675 -0.00000 -0.00000 0.00000 0.00000 -0.00675 D85 0.00302 -0.00000 -0.00000 -0.00000 -0.00000 0.00302 D86 -3.12333 0.00000 0.00000 -0.00000 -0.00000 -3.12333 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 0.00000 -0.00001 -0.00001 -2.92636 D90 0.21687 0.00000 0.00000 -0.00001 -0.00001 0.21687 D91 0.22992 0.00000 0.00000 -0.00001 -0.00001 0.22992 D92 -2.91004 0.00000 0.00000 -0.00001 -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 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13966 D98 -0.00228 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00228 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13064 0.00000 0.00000 0.00000 0.00000 -3.13064 D102 0.02405 0.00000 0.00000 -0.00000 0.00000 0.02405 D103 0.00933 0.00000 0.00000 0.00000 0.00000 0.00933 D104 -3.11917 -0.00000 0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D106 -0.00623 -0.00000 -0.00000 -0.00000 -0.00000 -0.00623 D107 -0.00719 -0.00000 -0.00000 -0.00000 -0.00000 -0.00719 D108 3.13695 0.00000 -0.00000 -0.00000 -0.00000 3.13695 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 3.12347 0.00000 0.00000 0.00000 0.00000 3.12347 D112 -0.01142 0.00000 -0.00000 0.00000 0.00000 -0.01142 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 3.14001 -0.00000 -0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 -0.00000 -0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 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=-1.019238D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763097 -1.701511 2.596164 2 9 0 -3.549692 -0.999422 1.766638 3 9 0 -6.991894 -0.956776 -1.398840 4 8 0 -0.814837 0.236361 -1.265758 5 7 0 -2.119021 2.019097 0.700642 6 7 0 1.555727 -1.052758 0.249879 7 7 0 -1.848831 2.725730 -0.421643 8 7 0 -3.658591 3.572137 0.623579 9 7 0 8.633004 0.990593 -1.670387 10 6 0 -1.514118 -0.222421 -0.134665 11 6 0 -0.878741 -1.580940 0.288731 12 6 0 -1.367023 0.817475 1.003917 13 6 0 -2.998757 -0.433017 -0.467689 14 6 0 -0.818927 -2.561887 -0.886692 15 6 0 0.489454 -1.408522 0.897776 16 6 0 -3.943049 -0.805874 0.487409 17 6 0 -3.470914 -0.247667 -1.767039 18 6 0 2.658961 -0.984347 1.074869 19 6 0 -5.286157 -0.988153 0.208279 20 6 0 -4.810084 -0.419948 -2.100250 21 6 0 -3.203586 2.529744 1.300547 22 6 0 2.417502 -1.300514 2.383248 23 6 0 -5.695429 -0.787286 -1.100561 24 6 0 3.953998 -0.574000 0.498483 25 6 0 -2.799159 3.644566 -0.421949 26 6 0 5.152191 -0.726533 1.207385 27 6 0 3.990394 -0.017026 -0.785740 28 6 0 6.357599 -0.323762 0.655626 29 6 0 5.190409 0.387246 -1.349060 30 6 0 6.379633 0.236257 -0.627191 31 6 0 7.625816 0.653155 -1.204250 32 1 0 -1.530273 -1.997732 1.061554 33 1 0 -0.312849 1.081524 1.107288 34 1 0 -1.734959 0.429347 1.952544 35 1 0 -0.160240 -2.178853 -1.666880 36 1 0 -1.815058 -2.714624 -1.308700 37 1 0 -0.436410 -3.527130 -0.546858 38 1 0 -1.012603 1.183192 -1.366195 39 1 0 -2.758081 0.032983 -2.532508 40 1 0 -5.983073 -1.274444 0.985467 41 1 0 -5.164000 -0.273631 -3.113399 42 1 0 -3.612899 2.120617 2.212787 43 1 0 3.102409 -1.307348 3.218116 44 1 0 -2.866828 4.390546 -1.200549 45 1 0 5.152723 -1.174183 2.194925 46 1 0 3.064092 0.097050 -1.336051 47 1 0 7.280622 -0.446651 1.210516 48 1 0 5.210054 0.820154 -2.342742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447604 0.000000 3 F 8.755259 4.676625 0.000000 4 O 4.599963 4.266382 6.292640 0.000000 5 N 5.073710 3.506370 6.083464 2.957326 0.000000 6 N 2.560116 5.326228 8.705706 3.094925 4.810744 7 N 5.960687 4.643087 6.400536 2.824647 1.353460 8 N 7.159174 4.713554 5.975963 4.773252 2.188183 9 N 9.348065 12.813718 15.748124 9.486532 11.058284 10 C 3.851083 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107467 6.372450 2.392301 3.829913 12 C 3.663052 2.940562 6.368703 2.407079 1.449611 13 C 5.014760 2.369929 4.133583 2.419605 2.855135 14 C 3.920883 4.115644 6.398765 2.823809 5.019491 15 C 1.745062 4.151744 7.838947 3.014581 4.311795 16 C 5.234197 1.352264 3.588337 3.734376 3.369422 17 C 6.251244 3.613616 3.610499 2.745963 3.613210 18 C 2.534357 6.247090 9.962881 4.363019 5.655956 19 C 6.542503 2.333222 2.343790 4.864660 4.395079 20 C 7.399936 4.108187 2.353817 4.133899 4.586475 21 C 5.942787 3.576597 5.813243 4.189470 1.340496 22 C 1.715573 6.006519 10.146875 5.111286 5.867796 23 C 7.497608 3.587481 1.341089 4.989521 4.889868 24 C 3.981633 7.621979 11.115705 5.148885 6.606556 25 C 7.097831 5.188433 6.301245 4.033040 2.089245 26 C 4.705682 8.724105 12.422730 6.530623 7.788826 27 C 4.968925 8.020762 11.039459 4.835790 6.609091 28 C 6.079665 9.992260 13.521482 7.446428 8.794550 29 C 6.287193 9.381886 12.256320 6.007719 7.764792 30 C 6.759470 10.288285 13.446802 7.222753 8.784576 31 C 8.190513 11.681145 14.707385 8.451161 10.022787 32 H 2.775304 2.360470 6.080003 3.304452 4.075758 33 H 3.334621 3.904130 7.419231 2.568588 2.075250 34 H 3.345906 2.317153 6.386585 3.352810 2.059628 35 H 4.387932 4.966738 6.945273 2.534295 5.202381 36 H 4.787613 3.925377 5.467887 3.116183 5.151502 37 H 3.827569 4.629697 7.092740 3.850180 5.928581 38 H 5.212956 4.584241 6.350783 0.972465 2.488918 39 H 6.458362 4.491678 4.493329 2.328565 3.847896 40 H 6.948923 2.570449 2.608363 5.836198 5.085217 41 H 8.352750 5.191101 2.597614 4.752798 5.392161 42 H 5.822798 3.152410 5.825101 4.845601 2.128041 43 H 2.452463 6.815574 11.105590 6.150852 6.683282 44 H 8.043913 6.190497 6.756430 4.633807 3.130097 45 H 4.439357 8.714700 12.667049 7.041146 8.081349 46 H 4.898133 7.387223 10.111248 3.882066 5.891269 47 H 6.780326 10.858661 14.518046 8.493226 9.731042 48 H 7.108235 9.845354 12.366728 6.148172 8.025895 6 7 8 9 10 6 N 0.000000 7 N 5.130198 0.000000 8 N 6.979858 2.254800 0.000000 9 N 7.612526 10.697614 12.767536 0.000000 10 C 3.203324 2.980936 4.424067 10.334114 0.000000 11 C 2.491409 4.471366 5.864630 10.046104 1.558379 12 C 3.550889 2.430184 3.603346 10.352894 1.548996 13 C 4.652130 3.361864 4.203272 11.780111 1.536037 14 C 3.034509 5.407019 6.926099 10.127847 2.553808 15 C 1.297412 4.929552 6.487559 8.869533 2.546973 16 C 5.509439 4.205276 4.389354 12.885670 2.574316 17 C 5.475697 3.644494 4.510119 12.167476 2.548399 18 C 1.379280 6.026973 7.802350 6.864838 4.411132 19 C 6.842316 5.099503 4.859803 14.184071 3.864225 20 C 6.815212 4.634871 4.968090 13.523721 3.842647 21 C 6.048908 2.199934 1.323592 12.300419 3.533915 22 C 2.314152 6.502280 7.984865 7.766182 4.791639 23 C 7.380611 5.253429 5.111353 14.449551 4.328439 24 C 2.458194 6.738522 8.669349 5.389345 5.515866 25 C 6.440593 1.321886 1.355359 11.802395 4.085027 26 C 3.736013 7.974094 9.820860 4.831785 6.818717 27 C 2.841276 6.461565 8.565935 4.832362 5.546686 28 C 4.873811 8.820737 10.747238 3.509321 7.911937 29 C 4.223876 7.475260 9.609352 3.509806 6.840843 30 C 5.069603 8.599264 10.651688 2.595181 7.922390 31 C 6.470750 9.730209 11.798273 1.159990 9.243864 32 H 3.327940 4.961093 5.978712 10.940100 2.140779 33 H 2.963425 2.720346 4.198942 9.367605 2.164663 34 H 3.990528 3.305011 3.917095 10.997058 2.197729 35 H 2.808309 5.334500 7.110453 9.347007 2.829893 36 H 4.068558 5.512301 6.830496 11.091503 2.771282 37 H 3.275045 6.411620 7.883652 10.194430 3.500352 38 H 3.769282 1.992707 4.082586 9.652324 1.934924 39 H 5.246852 3.540250 4.826739 11.463729 2.713361 40 H 7.577845 5.922271 5.387348 15.027097 4.725781 41 H 7.554695 5.218435 5.569667 13.929748 4.711382 42 H 6.374795 3.227741 2.152807 12.896439 3.924951 43 H 3.356706 7.350397 8.732246 7.730813 5.807799 44 H 7.161864 2.101101 2.150378 12.001107 4.923961 45 H 4.091006 8.430748 10.130940 5.633759 7.125981 46 H 2.472326 5.646496 7.817343 5.650043 4.743985 47 H 5.836489 9.801778 11.668827 3.492021 8.899845 48 H 4.856293 7.559742 9.748094 3.492521 7.153813 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075599 0.000000 15 C 1.507521 2.900489 3.870881 2.495283 0.000000 16 C 3.167047 3.088357 1.393887 3.838212 4.492068 17 C 3.566956 3.638555 1.394847 3.628176 4.912570 18 C 3.672774 4.411365 5.890095 4.293257 2.217667 19 C 4.447830 4.387817 2.448940 4.861249 5.831792 20 C 4.744533 4.798097 2.438510 4.689345 6.168512 21 C 4.829742 2.528403 3.456381 6.032853 5.413937 22 C 3.915463 4.550941 6.181930 4.770539 2.436321 23 C 5.075480 5.073379 2.792502 5.193767 6.529323 24 C 4.940980 5.523127 7.020981 5.352683 3.585935 25 C 5.612395 3.475133 4.082721 6.531260 6.171737 26 C 6.160039 6.702650 8.326463 6.588470 4.722509 27 C 5.225781 5.709744 7.008740 5.442065 4.126387 28 C 7.353891 7.816234 9.424180 7.674013 5.972476 29 C 6.587161 6.980080 8.277203 6.709940 5.511083 30 C 7.538243 7.937821 9.403593 7.727627 6.302779 31 C 8.918949 9.261433 10.705318 9.041627 7.719889 32 H 1.093373 2.820525 2.635027 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184079 2.624484 34 H 2.746386 1.088996 2.863282 4.224671 3.072183 35 H 2.167524 4.191355 3.541636 1.090540 2.755535 36 H 2.171110 4.245546 2.704474 1.092564 3.447494 37 H 2.163683 4.706011 4.018138 1.092475 2.726297 38 H 3.224458 2.424210 2.713716 3.780615 3.754827 39 H 3.754472 3.880305 2.130390 3.633508 4.938752 40 H 5.160774 5.067975 3.424295 5.641887 6.474509 41 H 5.625566 5.706123 3.422494 5.392031 7.024176 42 H 4.987899 2.864176 3.752754 6.272072 5.568965 43 H 4.950323 5.421566 7.181493 5.813793 3.495962 44 H 6.467541 4.458241 4.880701 7.254565 7.021167 45 H 6.338579 6.920426 8.607292 6.861683 4.845987 46 H 4.582739 5.062533 6.147615 4.727547 3.726324 47 H 8.289240 8.741994 10.415479 8.629901 6.866073 48 H 7.054312 7.379571 8.512981 7.064481 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630498 6.796654 0.000000 19 C 1.383863 2.783039 7.992240 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512029 4.146754 6.838803 4.231519 4.779847 22 C 6.655486 7.280578 1.367523 8.010894 8.550740 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900459 7.769711 1.475712 9.253983 9.142554 25 C 4.684210 4.172529 7.311523 5.295699 4.835368 26 C 9.124038 9.134247 2.510025 10.489317 10.501494 27 C 8.073581 7.529094 2.484007 9.380062 8.907227 28 C 10.313296 10.122982 3.780484 11.671272 11.503097 29 C 9.392349 8.694616 3.763632 10.680612 10.061099 30 C 10.434852 9.928077 4.269693 11.759585 11.305321 31 C 11.782577 11.147449 5.704861 13.092294 12.514231 32 H 2.751665 3.850943 4.310082 3.981708 4.821159 33 H 4.138221 4.472347 3.619465 5.461280 5.724321 34 H 2.923705 4.160191 4.698444 4.202710 5.157793 35 H 4.564612 3.834068 4.109978 5.586503 4.990252 36 H 3.376046 3.006296 5.356501 4.162987 3.855162 37 H 4.557573 4.631624 4.321697 5.526001 5.585395 38 H 3.997468 2.872512 4.912983 5.045490 4.186855 39 H 3.350781 1.082977 6.587296 3.865980 2.145394 40 H 2.151584 3.865424 8.647363 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413250 4.633351 7.090267 4.059839 5.146844 43 H 7.572762 8.317649 2.212349 8.917906 9.574970 44 H 5.568683 4.711565 8.037496 6.063691 5.265601 45 H 9.261984 9.535340 2.740331 10.627869 10.875428 46 H 7.296596 6.558269 2.673216 8.560916 7.928048 47 H 11.252676 11.158000 4.654811 12.618306 12.535831 48 H 9.717665 8.765322 4.630806 10.952083 10.099496 21 22 23 24 25 21 C 0.000000 22 C 6.887652 0.000000 23 C 4.793463 8.844205 0.000000 24 C 7.842675 2.537908 9.783346 0.000000 25 C 2.091263 7.715989 5.337621 8.015523 0.000000 26 C 8.968336 3.031605 11.090589 1.400527 9.218742 27 C 7.911510 3.763484 9.721500 1.400276 7.722540 28 C 9.998734 4.411698 12.189114 2.421695 10.037679 29 C 9.059243 4.946480 10.951837 2.422008 8.677722 30 C 10.040635 5.207963 12.127606 2.794165 9.793309 31 C 11.272601 6.619176 13.399297 4.229356 10.873851 32 H 4.832715 4.221127 4.846488 5.693969 5.970459 33 H 3.238990 3.841483 6.110582 4.617075 3.884519 34 H 2.644548 4.518944 5.146548 5.956948 4.136226 35 H 6.343380 4.880550 5.735459 4.918465 6.513521 36 H 6.019933 5.791783 4.337653 6.413282 6.495697 37 H 6.910565 4.657054 5.955721 5.393459 7.551914 38 H 3.704744 5.656212 5.087455 5.588549 3.184611 39 H 4.596151 7.261510 3.369174 7.389678 4.183262 40 H 4.721934 8.516110 2.161383 9.973622 6.026174 41 H 5.584358 9.420551 2.144243 9.811921 5.309298 42 H 1.080325 6.935339 4.875561 8.213265 3.150623 43 H 7.626659 1.079884 9.814448 2.942687 8.520565 44 H 3.135517 8.553122 5.900925 8.605643 1.080409 45 H 9.184057 2.744606 11.344263 2.162193 9.659234 46 H 7.221734 4.025474 8.807196 2.146568 6.913622 47 H 10.898883 5.074871 13.184650 3.404355 11.000226 48 H 9.326607 5.884773 11.093080 3.404982 8.707137 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803862 6.149264 8.073752 7.527732 8.391017 33 H 5.757235 4.827863 6.831815 6.066425 6.965070 34 H 7.023116 6.362162 8.230350 7.672228 8.516978 35 H 6.212291 4.762107 7.163631 5.942669 7.048662 36 H 7.669795 6.422911 8.738828 7.661579 8.736424 37 H 6.492548 5.654598 7.606976 6.901229 7.786396 38 H 6.948025 5.177589 7.789644 6.253894 7.489190 39 H 8.782714 6.971055 9.663699 8.043913 9.336453 40 H 11.150944 10.207267 12.381630 11.535074 12.558637 41 H 11.193664 9.449168 12.122512 10.524421 11.819335 42 H 9.270594 8.448121 10.383186 9.653474 10.557792 43 H 2.929504 4.299339 4.257940 5.300046 5.282925 44 H 9.812610 8.162122 10.524264 8.998196 10.153024 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279438 3.311500 0.000000 34 H 9.881272 2.593544 1.778255 0.000000 35 H 8.298009 3.058455 4.283615 4.731033 0.000000 36 H 10.024118 2.492618 4.743878 4.530638 1.775885 37 H 9.105296 2.474386 4.898077 4.856640 1.774421 38 H 8.656179 4.034876 2.572569 3.479096 3.481419 39 H 10.486857 4.306809 4.508516 4.617312 3.519987 40 H 13.918058 4.511803 6.141405 4.678098 6.462065 41 H 12.964689 5.797132 6.571477 6.157619 5.546161 42 H 11.838002 4.756413 3.632103 2.540626 6.742263 43 H 6.622847 5.156465 4.671862 5.293195 5.938652 44 H 11.138387 6.907502 4.774782 5.187891 7.120399 45 H 4.583638 6.828264 6.011959 7.076032 6.644582 46 H 4.597385 5.589705 4.282853 5.827192 3.960492 47 H 2.675785 8.947620 7.746404 9.088381 8.163722 48 H 2.675810 8.059883 6.517168 8.175293 6.187962 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979976 4.815646 0.000000 39 H 3.152197 4.691201 2.393733 0.000000 40 H 4.970883 6.179651 6.022944 4.948342 0.000000 41 H 4.520045 6.286692 4.733830 2.493972 4.298048 42 H 6.246012 7.042923 4.522103 5.254213 4.318619 43 H 6.830371 5.623674 6.644699 8.319346 9.355842 44 H 7.183409 8.308058 3.708464 4.557882 6.825083 45 H 7.949737 6.655234 7.500003 9.294444 11.201731 46 H 5.631373 5.100099 4.219011 5.944183 9.440425 47 H 9.706778 8.492955 8.835916 10.724543 13.291406 48 H 7.931966 7.348920 6.309271 8.009170 11.863827 41 42 43 44 45 41 H 0.000000 42 H 6.042068 0.000000 43 H 10.463755 7.606379 0.000000 44 H 5.539904 4.166540 9.360683 0.000000 45 H 11.637185 9.364409 2.295309 10.334827 0.000000 46 H 8.426023 7.827597 4.765946 7.323133 4.294904 47 H 13.175538 11.236735 4.714734 11.497062 2.454856 48 H 10.459984 10.014417 6.315978 8.904399 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833757 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9419500957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8998328102 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2293 1834. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2865 1257. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 -0.000003428 -0.000002290 2 9 0.000000376 -0.000002277 -0.000000380 3 9 -0.000000416 0.000001989 0.000000421 4 8 -0.000000305 0.000001696 0.000000563 5 7 0.000000068 -0.000000800 0.000003377 6 7 -0.000000085 -0.000000456 -0.000001603 7 7 0.000000103 0.000000624 0.000004290 8 7 0.000000134 -0.000000819 0.000005615 9 7 -0.000000435 0.000001872 -0.000000531 10 6 -0.000000089 0.000000186 0.000000238 11 6 0.000000044 -0.000000399 -0.000001745 12 6 0.000000243 -0.000001273 0.000001444 13 6 -0.000000163 0.000000618 0.000000289 14 6 -0.000000280 0.000001173 -0.000003044 15 6 0.000000258 -0.000001196 -0.000001908 16 6 0.000000231 -0.000000519 -0.000000167 17 6 -0.000000387 0.000002402 0.000000617 18 6 0.000000216 -0.000001495 -0.000001765 19 6 -0.000000054 -0.000000189 -0.000000028 20 6 -0.000000452 0.000002878 0.000000626 21 6 0.000000510 -0.000001874 0.000004119 22 6 0.000000510 -0.000003250 -0.000002085 23 6 -0.000000189 0.000001539 0.000000517 24 6 0.000000163 -0.000000804 -0.000001541 25 6 0.000000070 0.000000668 0.000005423 26 6 0.000000280 -0.000001756 -0.000002017 27 6 -0.000000192 0.000000909 -0.000000809 28 6 0.000000116 -0.000001122 -0.000001744 29 6 -0.000000310 0.000001622 -0.000000573 30 6 -0.000000211 0.000000570 -0.000000983 31 6 -0.000000019 0.000001436 -0.000000857 32 1 0.000000216 -0.000001415 -0.000002154 33 1 0.000000280 -0.000001481 0.000001606 34 1 0.000000472 -0.000002537 0.000001057 35 1 -0.000000446 0.000002150 -0.000002695 36 1 -0.000000370 0.000001731 -0.000003038 37 1 -0.000000210 0.000000689 -0.000004420 38 1 -0.000000219 0.000001781 0.000001897 39 1 -0.000000572 0.000003396 0.000000809 40 1 0.000000217 -0.000001180 -0.000000184 41 1 -0.000000723 0.000004212 0.000000935 42 1 0.000000539 -0.000002836 0.000003685 43 1 0.000000716 -0.000004348 -0.000002314 44 1 -0.000000149 0.000001655 0.000006531 45 1 0.000000475 -0.000003075 -0.000002608 46 1 -0.000000306 0.000001661 -0.000000447 47 1 0.000000284 -0.000001845 -0.000002141 48 1 -0.000000501 0.000002915 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006531 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000074 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= -1.73D-11 DEPred=-1.02D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00184 0.00302 0.00325 0.00539 0.00624 Eigenvalues --- 0.00867 0.00950 0.01195 0.01483 0.01504 Eigenvalues --- 0.01720 0.01871 0.01961 0.02099 0.02107 Eigenvalues --- 0.02149 0.02164 0.02182 0.02197 0.02210 Eigenvalues --- 0.02211 0.02219 0.02233 0.02249 0.02260 Eigenvalues --- 0.02273 0.02281 0.02290 0.02322 0.02479 Eigenvalues --- 0.02516 0.02699 0.02962 0.03535 0.03926 Eigenvalues --- 0.04962 0.05247 0.05291 0.05558 0.05612 Eigenvalues --- 0.05700 0.06005 0.06473 0.06556 0.07070 Eigenvalues --- 0.07731 0.08290 0.08447 0.09313 0.12341 Eigenvalues --- 0.14507 0.15220 0.15442 0.15928 0.15986 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16008 Eigenvalues --- 0.16029 0.16091 0.16174 0.16450 0.17144 Eigenvalues --- 0.17593 0.19540 0.20736 0.21978 0.22175 Eigenvalues --- 0.22857 0.23018 0.23206 0.23857 0.24040 Eigenvalues --- 0.24187 0.24706 0.24850 0.25010 0.25242 Eigenvalues --- 0.25469 0.25873 0.26358 0.26669 0.27449 Eigenvalues --- 0.28693 0.29240 0.29855 0.30520 0.31965 Eigenvalues --- 0.32486 0.32711 0.34001 0.34507 0.34523 Eigenvalues --- 0.34598 0.34637 0.34727 0.34927 0.35074 Eigenvalues --- 0.35437 0.35489 0.35567 0.35589 0.35650 Eigenvalues --- 0.35731 0.35816 0.36047 0.36063 0.36241 Eigenvalues --- 0.36512 0.40602 0.41511 0.42108 0.42621 Eigenvalues --- 0.42925 0.43561 0.44109 0.45956 0.46362 Eigenvalues --- 0.46600 0.46817 0.47561 0.47821 0.47908 Eigenvalues --- 0.48071 0.49220 0.49641 0.50264 0.52067 Eigenvalues --- 0.52467 0.53561 0.55299 0.56425 0.61334 Eigenvalues --- 0.64070 0.65699 1.29032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.13633978D-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= 1.84118660D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003340 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 -0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87558 -0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A14 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 -0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 -0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 -0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90018 -0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 -0.00000 0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18401 -0.00000 0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 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0.00000 2.11087 A59 2.25126 0.00000 0.00000 -0.00000 -0.00000 2.25126 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08399 -0.00000 0.00000 0.00000 0.00000 2.08399 A62 2.13095 -0.00000 0.00000 -0.00000 -0.00000 2.13095 A63 2.12093 0.00000 0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 -0.00000 0.00000 -0.00000 -0.00000 2.08475 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00264 -0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12366 0.00000 0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 0.00000 0.00000 0.00000 0.00000 2.15687 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A71 2.07407 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A74 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A75 2.08853 0.00000 0.00000 -0.00000 -0.00000 2.08853 A76 2.09904 -0.00000 0.00000 0.00000 0.00000 2.09904 A77 2.09560 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-0.00000 3.13379 D120 -0.00495 0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 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 0.000033 0.000004 NO Predicted change in Energy=-3.789125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763108 -1.701484 2.596182 2 9 0 -3.549700 -0.999442 1.766633 3 9 0 -6.991880 -0.956790 -1.398869 4 8 0 -0.814828 0.236373 -1.265735 5 7 0 -2.119035 2.019106 0.700652 6 7 0 1.555730 -1.052747 0.249890 7 7 0 -1.848816 2.725750 -0.421618 8 7 0 -3.658640 3.572108 0.623533 9 7 0 8.633008 0.990558 -1.670419 10 6 0 -1.514117 -0.222411 -0.134648 11 6 0 -0.878738 -1.580927 0.288755 12 6 0 -1.367038 0.817485 1.003936 13 6 0 -2.998753 -0.433014 -0.467684 14 6 0 -0.818926 -2.561880 -0.886663 15 6 0 0.489458 -1.408505 0.897794 16 6 0 -3.943050 -0.805886 0.487403 17 6 0 -3.470902 -0.247654 -1.767036 18 6 0 2.658967 -0.984335 1.074874 19 6 0 -5.286154 -0.988171 0.208262 20 6 0 -4.810069 -0.419940 -2.100258 21 6 0 -3.203639 2.529722 1.300514 22 6 0 2.417513 -1.300492 2.383256 23 6 0 -5.695418 -0.787294 -1.100579 24 6 0 3.954004 -0.573997 0.498481 25 6 0 -2.799166 3.644563 -0.421958 26 6 0 5.152204 -0.726574 1.207361 27 6 0 3.990390 -0.016990 -0.785728 28 6 0 6.357611 -0.323811 0.655594 29 6 0 5.190405 0.387274 -1.349055 30 6 0 6.379637 0.236241 -0.627208 31 6 0 7.625819 0.653129 -1.204275 32 1 0 -1.530268 -1.997716 1.061581 33 1 0 -0.312865 1.081537 1.107319 34 1 0 -1.734982 0.429356 1.952559 35 1 0 -0.160239 -2.178851 -1.666854 36 1 0 -1.815057 -2.714620 -1.308669 37 1 0 -0.436408 -3.527122 -0.546824 38 1 0 -1.012588 1.183205 -1.366169 39 1 0 -2.758065 0.033008 -2.532498 40 1 0 -5.983074 -1.274474 0.985442 41 1 0 -5.163978 -0.273615 -3.113408 42 1 0 -3.612978 2.120580 2.212735 43 1 0 3.102424 -1.307322 3.218122 44 1 0 -2.866819 4.390547 -1.200557 45 1 0 5.152742 -1.174253 2.194888 46 1 0 3.064082 0.097118 -1.336021 47 1 0 7.280641 -0.446735 1.210466 48 1 0 5.210043 0.820207 -2.342726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755274 4.676625 0.000000 4 O 4.599953 4.266382 6.292641 0.000000 5 N 5.073713 3.506387 6.083466 2.957324 0.000000 6 N 2.560117 5.326233 8.705701 3.094914 4.810755 7 N 5.960676 4.643114 6.400564 2.824653 1.353460 8 N 7.159187 4.713556 5.975911 4.773230 2.188184 9 N 9.348064 12.813734 15.748111 9.486526 11.058314 10 C 3.851083 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107457 6.372450 2.392301 3.829913 12 C 3.663055 2.940569 6.368702 2.407080 1.449611 13 C 5.014767 2.369928 4.133583 2.419606 2.855137 14 C 3.920883 4.115619 6.398752 2.823815 5.019491 15 C 1.745062 4.151748 7.838949 3.014572 4.311799 16 C 5.234211 1.352264 3.588336 3.734376 3.369434 17 C 6.251251 3.613615 3.610499 2.745963 3.613203 18 C 2.534356 6.247103 9.962881 4.363007 5.655970 19 C 6.542518 2.333222 2.343790 4.864661 4.395089 20 C 7.399946 4.108187 2.353817 4.133899 4.586470 21 C 5.942805 3.576594 5.813192 4.189451 1.340496 22 C 1.715573 6.006537 10.146885 5.111274 5.867807 23 C 7.497622 3.587481 1.341089 4.989521 4.889870 24 C 3.981632 7.621993 11.115702 5.148875 6.606576 25 C 7.097829 5.188451 6.301242 4.033028 2.089245 26 C 4.705682 8.724126 12.422730 6.530616 7.788866 27 C 4.968923 8.020768 11.039448 4.835775 6.609091 28 C 6.079666 9.992282 13.521479 7.446422 8.794590 29 C 6.287191 9.381894 12.256306 6.007707 7.764798 30 C 6.759469 10.288300 13.446792 7.222745 8.784602 31 C 8.190512 11.681161 14.707373 8.451153 10.022815 32 H 2.775306 2.360456 6.080012 3.304452 4.075754 33 H 3.334612 3.904135 7.419231 2.568590 2.075250 34 H 3.345920 2.317160 6.386583 3.352811 2.059629 35 H 4.387930 4.966718 6.945254 2.534303 5.202385 36 H 4.787614 3.925342 5.467869 3.116194 5.151499 37 H 3.827569 4.629669 7.092728 3.850185 5.928581 38 H 5.212941 4.584249 6.350794 0.972465 2.488916 39 H 6.458365 4.491678 4.493329 2.328565 3.847883 40 H 6.948941 2.570449 2.608362 5.836199 5.085230 41 H 8.352759 5.191101 2.597614 4.752798 5.392152 42 H 5.822828 3.152388 5.825021 4.845578 2.128041 43 H 2.452463 6.815597 11.105604 6.150840 6.683293 44 H 8.043906 6.190519 6.756438 4.633797 3.130097 45 H 4.439358 8.714726 12.667052 7.041141 8.081399 46 H 4.898130 7.387220 10.111234 3.882046 5.891246 47 H 6.780328 10.858687 14.518045 8.493222 9.731093 48 H 7.108233 9.845357 12.366710 6.148158 8.025889 6 7 8 9 10 6 N 0.000000 7 N 5.130195 0.000000 8 N 6.979867 2.254801 0.000000 9 N 7.612526 10.697618 12.767585 0.000000 10 C 3.203324 2.980944 4.424047 10.334120 0.000000 11 C 2.491409 4.471370 5.864615 10.046104 1.558379 12 C 3.550905 2.430183 3.603345 10.352924 1.548997 13 C 4.652128 3.361884 4.203237 11.780110 1.536037 14 C 3.034506 5.407030 6.926072 10.127840 2.553808 15 C 1.297412 4.929548 6.487560 8.869533 2.546973 16 C 5.509440 4.205305 4.389333 12.885675 2.574316 17 C 5.475691 3.644509 4.510061 12.167462 2.548399 18 C 1.379280 6.026967 7.802374 6.864838 4.411134 19 C 6.842315 5.099534 4.859773 14.184071 3.864225 20 C 6.815206 4.634891 4.968025 13.523704 3.842647 21 C 6.048924 2.199934 1.323592 12.300474 3.533894 22 C 2.314152 6.502270 7.984892 7.766181 4.791641 23 C 7.380608 5.253457 5.111302 14.449541 4.328440 24 C 2.458194 6.738518 8.669381 5.389345 5.515869 25 C 6.440592 1.321886 1.355359 11.802415 4.085020 26 C 3.736010 7.974108 9.820922 4.831785 6.818725 27 C 2.841280 6.461542 8.565939 4.832362 5.546684 28 C 4.873809 8.820752 10.747303 3.509321 7.911945 29 C 4.223879 7.475242 9.609364 3.509806 6.840842 30 C 5.069603 8.599265 10.651731 2.595181 7.922394 31 C 6.470749 9.730212 11.798320 1.159990 9.243869 32 H 3.327941 4.961097 5.978695 10.940099 2.140778 33 H 2.963445 2.720336 4.198952 9.367644 2.164664 34 H 3.990551 3.305012 3.917098 10.997097 2.197730 35 H 2.808303 5.334512 7.110430 9.346997 2.829894 36 H 4.068554 5.512316 6.830458 11.091495 2.771281 37 H 3.275041 6.411629 7.883627 10.194420 3.500351 38 H 3.769269 1.992711 4.082568 9.652316 1.934924 39 H 5.246844 3.540255 4.826675 11.463709 2.713361 40 H 7.577846 5.922305 5.387329 15.027102 4.725781 41 H 7.554687 5.218451 5.569593 13.929723 4.711382 42 H 6.374818 3.227741 2.152807 12.896511 3.924924 43 H 3.356706 7.350385 8.732280 7.730811 5.807801 44 H 7.161856 2.101101 2.150379 12.001113 4.923956 45 H 4.090999 8.430773 10.131019 5.633760 7.125991 46 H 2.472333 5.646451 7.817315 5.650043 4.743976 47 H 5.836486 9.801803 11.668910 3.492020 8.899855 48 H 4.856297 7.559712 9.748087 3.492521 7.153810 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528223 0.000000 14 C 1.532140 3.910870 3.075591 0.000000 15 C 1.507521 2.900496 3.870883 2.495282 0.000000 16 C 3.167043 3.088362 1.393888 3.838193 4.492071 17 C 3.566961 3.638552 1.394847 3.628178 4.912570 18 C 3.672773 4.411383 5.890097 4.293252 2.217667 19 C 4.447826 4.387820 2.448940 4.861229 5.831795 20 C 4.744537 4.798094 2.438510 4.689343 6.168514 21 C 4.829727 2.528402 3.456343 6.032828 5.413943 22 C 3.915463 4.550954 6.181935 4.770536 2.436321 23 C 5.075481 5.073379 2.792502 5.193755 6.529325 24 C 4.940980 5.523150 7.020981 5.352678 3.585935 25 C 5.612389 3.475131 4.082715 6.531251 6.171733 26 C 6.160034 6.702687 8.326468 6.588451 4.722506 27 C 5.225785 5.709753 7.008734 5.442075 4.126389 28 C 7.353888 7.816272 9.424184 7.673995 5.972474 29 C 6.587164 6.980094 8.277197 6.709946 5.511085 30 C 7.538242 7.937849 9.403592 7.727620 6.302779 31 C 8.918948 9.261462 10.705317 9.041619 7.719888 32 H 1.093373 2.820518 2.635032 2.149405 2.110282 33 H 2.842354 1.091646 3.462441 4.184084 2.624487 34 H 2.746387 1.088996 2.863281 4.224670 3.072197 35 H 2.167524 4.191362 3.541626 1.090540 2.755533 36 H 2.171109 4.245543 2.704463 1.092564 3.447493 37 H 2.163682 4.706011 4.018131 1.092475 2.726296 38 H 3.224456 2.424208 2.713723 3.780621 3.754815 39 H 3.754480 3.880300 2.130390 3.633521 4.938752 40 H 5.160768 5.067980 3.424296 5.641863 6.474513 41 H 5.625572 5.706118 3.422494 5.392034 7.024177 42 H 4.987878 2.864175 3.752701 6.272036 5.568976 43 H 4.950324 5.421579 7.181500 5.813791 3.495962 44 H 6.467536 4.458240 4.880701 7.254560 7.021159 45 H 6.338570 6.920470 8.607299 6.861653 4.845982 46 H 4.582746 5.062525 6.147603 4.727573 3.726328 47 H 8.289234 8.742039 10.415485 8.629877 6.866071 48 H 7.054318 7.379577 8.512971 7.064496 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370030 0.000000 18 C 6.630505 6.796650 0.000000 19 C 1.383863 2.783039 7.992245 0.000000 20 C 2.756205 1.390715 8.135509 2.424625 0.000000 21 C 3.512002 4.146699 6.838835 4.231484 4.779788 22 C 6.655498 7.280579 1.367523 8.010907 8.550744 23 C 2.364916 2.384082 8.635228 1.385970 1.384973 24 C 7.900465 7.769703 1.475712 9.253987 9.142546 25 C 4.684219 4.172508 7.311527 5.295707 4.835350 26 C 9.124050 9.134241 2.510025 10.489326 10.501488 27 C 8.073580 7.529081 2.484006 9.380058 8.907213 28 C 10.313307 10.122975 3.780484 11.671279 11.503089 29 C 9.392348 8.694601 3.763632 10.680607 10.061082 30 C 10.434857 9.928065 4.269692 11.759586 11.305307 31 C 11.782582 11.147436 5.704860 13.092295 12.514215 32 H 2.751664 3.850955 4.310082 3.981710 4.821172 33 H 4.138224 4.472345 3.619485 5.461282 5.724319 34 H 2.923707 4.160186 4.698473 4.202710 5.157789 35 H 4.564594 3.834064 4.109972 5.586482 4.990243 36 H 3.376018 3.006301 5.356497 4.162958 3.855161 37 H 4.557553 4.631628 4.321692 5.525981 5.585395 38 H 3.997477 2.872518 4.912966 5.045500 4.186863 39 H 3.350781 1.082977 6.587287 3.865980 2.145394 40 H 2.151584 3.865424 8.647372 1.082440 3.409943 41 H 3.839248 2.163307 8.901983 3.399854 1.083114 42 H 3.413198 4.633282 7.090312 4.059774 5.146764 43 H 7.572778 8.317651 2.212348 8.917924 9.574976 44 H 5.568697 4.711552 8.037491 6.063708 5.265592 45 H 9.261999 9.535337 2.740331 10.627881 10.875425 46 H 7.296588 6.558251 2.673215 8.560906 7.928030 47 H 11.252690 11.157994 4.654811 12.618316 12.535824 48 H 9.717661 8.765304 4.630805 10.952074 10.099475 21 22 23 24 25 21 C 0.000000 22 C 6.887686 0.000000 23 C 4.793412 8.844214 0.000000 24 C 7.842714 2.537908 9.783344 0.000000 25 C 2.091263 7.715993 5.337617 8.015532 0.000000 26 C 8.968403 3.031608 11.090590 1.400527 9.218775 27 C 7.911523 3.763480 9.721490 1.400276 7.722524 28 C 9.998804 4.411700 12.189113 2.421695 10.037713 29 C 9.059264 4.946477 10.951826 2.422008 8.677712 30 C 10.040684 5.207962 12.127598 2.794165 9.793324 31 C 11.272654 6.619174 13.399288 4.229355 10.873868 32 H 4.832696 4.221128 4.846497 5.693970 5.970453 33 H 3.239002 3.841490 6.110582 4.617104 3.884518 34 H 2.644552 4.518971 5.146546 5.956981 4.136228 35 H 6.343360 4.880545 5.735442 4.918458 6.513513 36 H 6.019894 5.791781 4.337636 6.413277 6.495686 37 H 6.910541 4.657051 5.955710 5.393452 7.551906 38 H 3.704728 5.656195 5.087465 5.588534 3.184600 39 H 4.596096 7.261506 3.369173 7.389665 4.183228 40 H 4.721910 8.516127 2.161382 9.973630 6.026190 41 H 5.584294 9.420553 2.144243 9.811909 5.309271 42 H 1.080325 6.935390 4.875483 8.213320 3.150623 43 H 7.626700 1.079884 9.814460 2.942686 8.520570 44 H 3.135518 8.553117 5.900932 8.605640 1.080409 45 H 9.184140 2.744612 11.344267 2.162192 9.659281 46 H 7.221718 4.025468 8.807182 2.146568 6.913578 47 H 10.898969 5.074874 13.184650 3.404355 11.000274 48 H 9.326612 5.884769 11.093064 3.404982 8.707110 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385522 2.788420 0.000000 29 C 2.788795 1.385930 2.426239 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803858 6.149268 8.073749 7.527734 8.391017 33 H 5.757279 4.827877 6.831861 6.066445 6.965105 34 H 7.023164 6.362180 8.230398 7.672250 8.517014 35 H 6.212269 4.762117 7.163611 5.942675 7.048653 36 H 7.669776 6.422920 8.738810 7.661585 8.736417 37 H 6.492521 5.654613 7.606952 6.901239 7.786387 38 H 6.948020 5.177564 7.789638 6.253872 7.489178 39 H 8.782703 6.971037 9.663685 8.043893 9.336435 40 H 11.150958 10.207267 12.381642 11.535073 12.558643 41 H 11.193652 9.449149 12.122497 10.524399 11.819314 42 H 9.270679 8.448147 10.383274 9.653510 10.557857 43 H 2.929510 4.299332 4.257944 5.300040 5.282922 44 H 9.812631 8.162094 10.524286 8.998172 10.153026 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871828 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279475 3.311489 0.000000 34 H 9.881310 2.593536 1.778254 0.000000 35 H 8.298000 3.058455 4.283628 4.731037 0.000000 36 H 10.024110 2.492618 4.743880 4.530630 1.775885 37 H 9.105287 2.474385 4.898081 4.856638 1.774421 38 H 8.656169 4.034876 2.572565 3.479095 3.481427 39 H 10.486838 4.306823 4.508512 4.617307 3.519994 40 H 13.918063 4.511802 6.141409 4.678101 6.462041 41 H 12.964666 5.797147 6.571474 6.157614 5.546156 42 H 11.838071 4.756385 3.632120 2.540630 6.742235 43 H 6.622844 5.156467 4.671867 5.293222 5.938647 44 H 11.138392 6.907498 4.774779 5.187893 7.120393 45 H 4.583639 6.828257 6.012009 7.076089 6.644550 46 H 4.597385 5.589712 4.282846 5.827192 3.960522 47 H 2.675785 8.947615 7.746457 9.088438 8.163694 48 H 2.675810 8.059888 6.517179 8.175306 6.187979 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979989 4.815651 0.000000 39 H 3.152218 4.691216 2.393735 0.000000 40 H 4.970848 6.179625 6.022955 4.948342 0.000000 41 H 4.520051 6.286698 4.733837 2.493972 4.298047 42 H 6.245956 7.042890 4.522085 5.254148 4.318564 43 H 6.830370 5.623670 6.644680 8.319341 9.355865 44 H 7.183404 8.308053 3.708455 4.557855 6.825107 45 H 7.949708 6.655192 7.500002 9.294434 11.201749 46 H 5.631396 5.100136 4.218973 5.944162 9.440418 47 H 9.706754 8.492921 8.835915 10.724530 13.291422 48 H 7.931981 7.348942 6.309245 8.009147 11.863821 41 42 43 44 45 41 H 0.000000 42 H 6.041984 0.000000 43 H 10.463758 7.606441 0.000000 44 H 5.539887 4.166540 9.360678 0.000000 45 H 11.637176 9.364512 2.295325 10.334863 0.000000 46 H 8.426003 7.827592 4.765936 7.323078 4.294904 47 H 13.175523 11.236840 4.714741 11.497098 2.454857 48 H 10.459958 10.014434 6.315970 8.904358 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off 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 0.0627196 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9421663344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9000489663 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= 0.000002 -0.000000 -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 1902. 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 3.33D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2814 2624. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000434 -0.000003445 -0.000002356 2 9 0.000000381 -0.000002281 -0.000000189 3 9 -0.000000439 0.000002001 0.000000394 4 8 -0.000000436 0.000001739 0.000000682 5 7 -0.000000413 -0.000000912 0.000002995 6 7 -0.000000212 -0.000000606 -0.000001321 7 7 -0.000000030 0.000000363 0.000003814 8 7 0.000000523 -0.000000972 0.000005617 9 7 -0.000000636 0.000001829 -0.000000420 10 6 0.000000039 0.000000053 0.000000309 11 6 -0.000000008 -0.000000225 -0.000001832 12 6 0.000000520 -0.000001468 0.000001313 13 6 -0.000000129 0.000000730 0.000000286 14 6 -0.000000273 0.000001125 -0.000003103 15 6 0.000000427 -0.000001122 -0.000001996 16 6 0.000000471 -0.000000447 -0.000000067 17 6 -0.000000492 0.000002503 0.000000464 18 6 0.000000382 -0.000001365 -0.000001654 19 6 -0.000000437 -0.000000160 -0.000000331 20 6 -0.000000404 0.000002830 0.000000645 21 6 0.000000590 -0.000001426 0.000004410 22 6 0.000000572 -0.000003331 -0.000002210 23 6 -0.000000030 0.000001540 0.000000693 24 6 0.000000151 -0.000000894 -0.000001556 25 6 0.000000109 0.000000658 0.000005764 26 6 0.000000252 -0.000001676 -0.000002195 27 6 -0.000000174 0.000000941 -0.000000827 28 6 -0.000000121 -0.000001039 -0.000001904 29 6 -0.000000159 0.000001465 -0.000000363 30 6 -0.000000155 0.000000633 -0.000001020 31 6 0.000000103 0.000001457 -0.000000934 32 1 0.000000172 -0.000001458 -0.000002053 33 1 0.000000320 -0.000001406 0.000001655 34 1 0.000000359 -0.000002549 0.000001084 35 1 -0.000000449 0.000002157 -0.000002675 36 1 -0.000000385 0.000001686 -0.000003064 37 1 -0.000000168 0.000000681 -0.000004486 38 1 -0.000000224 0.000001855 0.000001903 39 1 -0.000000579 0.000003345 0.000000768 40 1 0.000000285 -0.000001154 -0.000000142 41 1 -0.000000692 0.000004197 0.000000967 42 1 0.000000451 -0.000002811 0.000003728 43 1 0.000000750 -0.000004307 -0.000002314 44 1 -0.000000203 0.000001613 0.000006562 45 1 0.000000470 -0.000003078 -0.000002460 46 1 -0.000000310 0.000001616 -0.000000488 47 1 0.000000303 -0.000001804 -0.000002077 48 1 -0.000000509 0.000002920 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006562 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 0.000000332 RMS 0.000000092 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= 1.05D-11 DEPred=-3.79D-11 R=-2.76D-01 Trust test=-2.76D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00181 0.00313 0.00380 0.00529 0.00623 Eigenvalues --- 0.00862 0.00958 0.01188 0.01486 0.01504 Eigenvalues --- 0.01717 0.01868 0.01968 0.02098 0.02105 Eigenvalues --- 0.02149 0.02164 0.02179 0.02197 0.02208 Eigenvalues --- 0.02212 0.02221 0.02230 0.02249 0.02261 Eigenvalues --- 0.02271 0.02281 0.02290 0.02322 0.02472 Eigenvalues --- 0.02515 0.02697 0.02949 0.03502 0.03932 Eigenvalues --- 0.04971 0.05240 0.05292 0.05567 0.05612 Eigenvalues --- 0.05700 0.06001 0.06480 0.06544 0.06945 Eigenvalues --- 0.07765 0.08361 0.08460 0.09312 0.12323 Eigenvalues --- 0.14574 0.15205 0.15451 0.15937 0.15977 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16008 Eigenvalues --- 0.16032 0.16090 0.16177 0.16452 0.17136 Eigenvalues --- 0.17576 0.19455 0.20335 0.21990 0.22190 Eigenvalues --- 0.22871 0.23065 0.23268 0.23937 0.24037 Eigenvalues --- 0.24193 0.24746 0.24850 0.25007 0.25215 Eigenvalues --- 0.25593 0.25869 0.26332 0.26737 0.27420 Eigenvalues --- 0.28632 0.29152 0.29844 0.30857 0.32036 Eigenvalues --- 0.32499 0.32838 0.33827 0.34516 0.34528 Eigenvalues --- 0.34596 0.34610 0.34693 0.34910 0.35119 Eigenvalues --- 0.35459 0.35490 0.35576 0.35603 0.35662 Eigenvalues --- 0.35744 0.35824 0.36052 0.36074 0.36275 Eigenvalues --- 0.36424 0.40571 0.41530 0.42107 0.42656 Eigenvalues --- 0.42947 0.43557 0.44298 0.45998 0.46297 Eigenvalues --- 0.46628 0.46807 0.47533 0.47824 0.47930 Eigenvalues --- 0.48097 0.49195 0.49860 0.50264 0.52101 Eigenvalues --- 0.52511 0.53571 0.55300 0.56409 0.61310 Eigenvalues --- 0.64035 0.65465 1.29135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.32074514D-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= 1.80915714D-03 Quartic linear search produced a step of -0.58077. Iteration 1 RMS(Cart)= 0.00001750 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 3.29769 -0.00000 -0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 -0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 -0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 0.00000 -0.00000 0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 -0.00000 -0.00000 -0.00000 -0.00000 1.79218 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90167 -0.00000 -0.00000 0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 -0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 -0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 -0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 0.00000 0.00000 -0.00000 0.00000 1.93205 A22 1.89680 -0.00000 0.00000 -0.00000 0.00000 1.89680 A23 1.87802 -0.00000 -0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 -0.00000 -0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 -0.00000 -0.00000 0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 -0.00000 -0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 -0.00000 -0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 -0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 -0.00000 -0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 0.00000 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D118 -3.13985 -0.00000 -0.00000 0.00000 -0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 -0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 -0.00000 0.00000 -3.14123 D123 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 -0.00000 -0.00000 -0.00165 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=-3.428779D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763102 -1.701492 2.596174 2 9 0 -3.549696 -0.999445 1.766633 3 9 0 -6.991886 -0.956790 -1.398859 4 8 0 -0.814834 0.236371 -1.265744 5 7 0 -2.119034 2.019101 0.700648 6 7 0 1.555729 -1.052750 0.249885 7 7 0 -1.848826 2.725741 -0.421627 8 7 0 -3.658615 3.572128 0.623559 9 7 0 8.633009 0.990564 -1.670408 10 6 0 -1.514119 -0.222415 -0.134655 11 6 0 -0.878738 -1.580932 0.288744 12 6 0 -1.367037 0.817480 1.003929 13 6 0 -2.998756 -0.433016 -0.467687 14 6 0 -0.818925 -2.561880 -0.886678 15 6 0 0.489457 -1.408510 0.897786 16 6 0 -3.943050 -0.805887 0.487404 17 6 0 -3.470909 -0.247657 -1.767038 18 6 0 2.658965 -0.984338 1.074872 19 6 0 -5.286155 -0.988172 0.208267 20 6 0 -4.810077 -0.419942 -2.100255 21 6 0 -3.203617 2.529736 1.300532 22 6 0 2.417508 -1.300499 2.383253 23 6 0 -5.695423 -0.787295 -1.100572 24 6 0 3.954002 -0.573997 0.498482 25 6 0 -2.799161 3.644570 -0.421950 26 6 0 5.152199 -0.726548 1.207375 27 6 0 3.990395 -0.017014 -0.785737 28 6 0 6.357606 -0.323784 0.655611 29 6 0 5.190410 0.387251 -1.349062 30 6 0 6.379637 0.236244 -0.627202 31 6 0 7.625820 0.653133 -1.204267 32 1 0 -1.530268 -1.997724 1.061568 33 1 0 -0.312864 1.081532 1.107311 34 1 0 -1.734981 0.429350 1.952552 35 1 0 -0.160241 -2.178846 -1.666868 36 1 0 -1.815056 -2.714623 -1.308683 37 1 0 -0.436403 -3.527122 -0.546843 38 1 0 -1.012595 1.183204 -1.366176 39 1 0 -2.758074 0.033005 -2.532501 40 1 0 -5.983072 -1.274474 0.985450 41 1 0 -5.163990 -0.273617 -3.113404 42 1 0 -3.612946 2.120602 2.212761 43 1 0 3.102417 -1.307331 3.218120 44 1 0 -2.866818 4.390553 -1.200548 45 1 0 5.152732 -1.174207 2.194911 46 1 0 3.064090 0.097075 -1.336041 47 1 0 7.280632 -0.446687 1.210494 48 1 0 5.210052 0.820166 -2.342741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447611 0.000000 3 F 8.755268 4.676626 0.000000 4 O 4.599957 4.266383 6.292640 0.000000 5 N 5.073712 3.506385 6.083464 2.957323 0.000000 6 N 2.560116 5.326231 8.705704 3.094921 4.810753 7 N 5.960679 4.643108 6.400553 2.824648 1.353460 8 N 7.159181 4.713572 5.975949 4.773241 2.188183 9 N 9.348065 12.813731 15.748120 9.486533 11.058311 10 C 3.851083 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107459 6.372451 2.392301 3.829913 12 C 3.663053 2.940567 6.368701 2.407079 1.449611 13 C 5.014764 2.369928 4.133583 2.419605 2.855135 14 C 3.920884 4.115626 6.398757 2.823813 5.019490 15 C 1.745062 4.151745 7.838949 3.014576 4.311799 16 C 5.234204 1.352264 3.588337 3.734376 3.369431 17 C 6.251248 3.613616 3.610499 2.745963 3.613202 18 C 2.534357 6.247098 9.962882 4.363014 5.655967 19 C 6.542511 2.333222 2.343790 4.864661 4.395087 20 C 7.399942 4.108187 2.353817 4.133899 4.586469 21 C 5.942798 3.576610 5.813223 4.189461 1.340495 22 C 1.715573 6.006528 10.146882 5.111280 5.867804 23 C 7.497615 3.587480 1.341089 4.989521 4.889868 24 C 3.981632 7.621988 11.115705 5.148882 6.606573 25 C 7.097828 5.188455 6.301254 4.033033 2.089245 26 C 4.705682 8.724117 12.422731 6.530621 7.788850 27 C 4.968924 8.020769 11.039456 4.835787 6.609102 28 C 6.079666 9.992273 13.521482 7.446427 8.794577 29 C 6.287192 9.381894 12.256315 6.007717 7.764807 30 C 6.759470 10.288296 13.446799 7.222752 8.784599 31 C 8.190513 11.681157 14.707381 8.451161 10.022812 32 H 2.775305 2.360459 6.080009 3.304452 4.075757 33 H 3.334613 3.904133 7.419230 2.568591 2.075250 34 H 3.345917 2.317156 6.386579 3.352811 2.059629 35 H 4.387933 4.966722 6.945259 2.534298 5.202381 36 H 4.787613 3.925351 5.467877 3.116192 5.151501 37 H 3.827570 4.629678 7.092736 3.850183 5.928581 38 H 5.212945 4.584248 6.350792 0.972465 2.488915 39 H 6.458365 4.491678 4.493329 2.328564 3.847882 40 H 6.948931 2.570448 2.608363 5.836198 5.085227 41 H 8.352756 5.191101 2.597613 4.752798 5.392151 42 H 5.822818 3.152415 5.825064 4.845591 2.128041 43 H 2.452463 6.815587 11.105599 6.150846 6.683291 44 H 8.043907 6.190522 6.756448 4.633802 3.130097 45 H 4.439357 8.714713 12.667052 7.041144 8.081376 46 H 4.898133 7.387226 10.111243 3.882061 5.891271 47 H 6.780327 10.858675 14.518047 8.493226 9.731073 48 H 7.108235 9.845361 12.366721 6.148170 8.025906 6 7 8 9 10 6 N 0.000000 7 N 5.130197 0.000000 8 N 6.979865 2.254800 0.000000 9 N 7.612526 10.697624 12.767568 0.000000 10 C 3.203326 2.980940 4.424060 10.334121 0.000000 11 C 2.491409 4.471367 5.864626 10.046104 1.558379 12 C 3.550902 2.430183 3.603346 10.352920 1.548996 13 C 4.652130 3.361876 4.203262 11.780114 1.536037 14 C 3.034507 5.407024 6.926090 10.127840 2.553808 15 C 1.297412 4.929548 6.487562 8.869533 2.546973 16 C 5.509440 4.205296 4.389358 12.885676 2.574316 17 C 5.475696 3.644499 4.510093 12.167471 2.548399 18 C 1.379280 6.026970 7.802364 6.864838 4.411135 19 C 6.842316 5.099524 4.859804 14.184074 3.864225 20 C 6.815210 4.634881 4.968063 13.523715 3.842647 21 C 6.048921 2.199934 1.323592 12.300457 3.533907 22 C 2.314152 6.502274 7.984879 7.766182 4.791641 23 C 7.380610 5.253446 5.111339 14.449549 4.328439 24 C 2.458194 6.738522 8.669368 5.389345 5.515870 25 C 6.440593 1.321886 1.355359 11.802411 4.085026 26 C 3.736012 7.974101 9.820891 4.831786 6.818723 27 C 2.841278 6.461561 8.565945 4.832362 5.546690 28 C 4.873810 8.820747 10.747272 3.509321 7.911944 29 C 4.223877 7.475260 9.609367 3.509806 6.840847 30 C 5.069603 8.599271 10.651715 2.595181 7.922396 31 C 6.470750 9.730218 11.798303 1.159990 9.243871 32 H 3.327940 4.961095 5.978709 10.940099 2.140779 33 H 2.963441 2.720341 4.198945 9.367638 2.164664 34 H 3.990547 3.305011 3.917097 10.997091 2.197729 35 H 2.808307 5.334503 7.110442 9.347000 2.829892 36 H 4.068556 5.512311 6.830484 11.091498 2.771282 37 H 3.275039 6.411623 7.883644 10.194416 3.500352 38 H 3.769275 1.992706 4.082577 9.652323 1.934925 39 H 5.246850 3.540247 4.826705 11.463721 2.713361 40 H 7.577845 5.922295 5.387357 15.027102 4.725781 41 H 7.554693 5.218440 5.569632 13.929737 4.711382 42 H 6.374813 3.227741 2.152807 12.896488 3.924941 43 H 3.356706 7.350390 8.732264 7.730813 5.807801 44 H 7.161859 2.101101 2.150378 12.001114 4.923961 45 H 4.091003 8.430758 10.130977 5.633760 7.125987 46 H 2.472329 5.646484 7.817340 5.650043 4.743986 47 H 5.836488 9.801791 11.668869 3.492021 8.899852 48 H 4.856295 7.559739 9.748102 3.492521 7.153817 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528221 0.000000 14 C 1.532140 3.910869 3.075594 0.000000 15 C 1.507521 2.900494 3.870883 2.495283 0.000000 16 C 3.167043 3.088359 1.393887 3.838199 4.492069 17 C 3.566960 3.638551 1.394847 3.628180 4.912572 18 C 3.672774 4.411380 5.890098 4.293254 2.217667 19 C 4.447827 4.387818 2.448940 4.861236 5.831794 20 C 4.744537 4.798093 2.438510 4.689346 6.168514 21 C 4.829738 2.528403 3.456367 6.032844 5.413943 22 C 3.915464 4.550951 6.181934 4.770537 2.436321 23 C 5.075481 5.073377 2.792502 5.193760 6.529324 24 C 4.940980 5.523146 7.020983 5.352679 3.585935 25 C 5.612394 3.475132 4.082724 6.531258 6.171735 26 C 6.160037 6.702674 8.326467 6.588461 4.722508 27 C 5.225783 5.709760 7.008740 5.442066 4.126388 28 C 7.353890 7.816260 9.424184 7.674003 5.972475 29 C 6.587163 6.980098 8.277204 6.709939 5.511084 30 C 7.538242 7.937845 9.403596 7.727621 6.302779 31 C 8.918949 9.261459 10.705321 9.041620 7.719889 32 H 1.093373 2.820521 2.635031 2.149405 2.110281 33 H 2.842355 1.091646 3.462440 4.184082 2.624486 34 H 2.746387 1.088997 2.863278 4.224671 3.072195 35 H 2.167524 4.191359 3.541628 1.090540 2.755536 36 H 2.171110 4.245545 2.704468 1.092564 3.447494 37 H 2.163683 4.706011 4.018135 1.092475 2.726295 38 H 3.224457 2.424208 2.713722 3.780619 3.754818 39 H 3.754479 3.880299 2.130390 3.633520 4.938754 40 H 5.160769 5.067977 3.424295 5.641869 6.474510 41 H 5.625572 5.706117 3.422494 5.392036 7.024178 42 H 4.987893 2.864176 3.752731 6.272058 5.568976 43 H 4.950324 5.421576 7.181498 5.813792 3.495962 44 H 6.467540 4.458241 4.880708 7.254565 7.021162 45 H 6.338576 6.920451 8.607297 6.861670 4.845985 46 H 4.582742 5.062542 6.147613 4.727555 3.726326 47 H 8.289237 8.742022 10.415483 8.629889 6.866072 48 H 7.054314 7.379587 8.512980 7.064483 6.144268 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630502 6.796654 0.000000 19 C 1.383864 2.783039 7.992243 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512026 4.146726 6.838823 4.231512 4.779819 22 C 6.655493 7.280580 1.367523 8.010902 8.550743 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900463 7.769709 1.475712 9.253987 9.142551 25 C 4.684226 4.172521 7.311525 5.295716 4.835364 26 C 9.124045 9.134246 2.510025 10.489323 10.501493 27 C 8.073583 7.529090 2.484006 9.380062 8.907222 28 C 10.313303 10.122980 3.780484 11.671277 11.503095 29 C 9.392352 8.694611 3.763632 10.680613 10.061093 30 C 10.434857 9.928073 4.269693 11.759588 11.305316 31 C 11.782582 11.147445 5.704861 13.092297 12.514225 32 H 2.751664 3.850952 4.310081 3.981709 4.821168 33 H 4.138222 4.472345 3.619480 5.461280 5.724319 34 H 2.923703 4.160184 4.698467 4.202706 5.157786 35 H 4.564597 3.834064 4.109977 5.586487 4.990245 36 H 3.376027 3.006304 5.356499 4.162968 3.855165 37 H 4.557561 4.631630 4.321691 5.525990 5.585399 38 H 3.997475 2.872518 4.912973 5.045499 4.186862 39 H 3.350781 1.082977 6.587294 3.865981 2.145394 40 H 2.151584 3.865424 8.647368 1.082440 3.409944 41 H 3.839248 2.163307 8.901988 3.399854 1.083114 42 H 3.413233 4.633316 7.090296 4.059815 5.146803 43 H 7.572771 8.317651 2.212348 8.917916 9.574974 44 H 5.568702 4.711563 8.037491 6.063714 5.265604 45 H 9.261992 9.535341 2.740331 10.627876 10.875428 46 H 7.296595 6.558263 2.673216 8.560914 7.928041 47 H 11.252684 11.157999 4.654811 12.618312 12.535829 48 H 9.717667 8.765316 4.630806 10.952082 10.099488 21 22 23 24 25 21 C 0.000000 22 C 6.887673 0.000000 23 C 4.793443 8.844211 0.000000 24 C 7.842701 2.537908 9.783347 0.000000 25 C 2.091263 7.715990 5.337629 8.015529 0.000000 26 C 8.968373 3.031607 11.090591 1.400527 9.218757 27 C 7.911527 3.763483 9.721497 1.400276 7.722538 28 C 9.998774 4.411699 12.189115 2.421695 10.037696 29 C 9.059265 4.946479 10.951834 2.422008 8.677724 30 C 10.040668 5.207963 12.127604 2.794165 9.793321 31 C 11.272638 6.619176 13.399295 4.229356 10.873865 32 H 4.832711 4.221127 4.846494 5.693969 5.970459 33 H 3.238994 3.841489 6.110581 4.617098 3.884516 34 H 2.644550 4.518965 5.146542 5.956975 4.136227 35 H 6.343371 4.880550 5.735446 4.918463 6.513516 36 H 6.019918 5.791782 4.337644 6.413279 6.495698 37 H 6.910557 4.657051 5.955717 5.393450 7.551912 38 H 3.704735 5.656201 5.087464 5.588541 3.184604 39 H 4.596120 7.261510 3.369174 7.389673 4.183242 40 H 4.721935 8.516119 2.161383 9.973627 6.026198 41 H 5.584325 9.420554 2.144243 9.811917 5.309287 42 H 1.080325 6.935371 4.875525 8.213301 3.150623 43 H 7.626683 1.079884 9.814455 2.942687 8.520566 44 H 3.135518 8.553117 5.900941 8.605641 1.080409 45 H 9.184099 2.744608 11.344266 2.162193 9.659253 46 H 7.221739 4.025472 8.807192 2.146568 6.913609 47 H 10.898930 5.074872 13.184651 3.404355 11.000248 48 H 9.326623 5.884772 11.093074 3.404982 8.707134 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803860 6.149266 8.073750 7.527733 8.391017 33 H 5.757263 4.827885 6.831846 6.066450 6.965100 34 H 7.023149 6.362184 8.230385 7.672253 8.517009 35 H 6.212283 4.762109 7.163623 5.942670 7.048657 36 H 7.669786 6.422914 8.738819 7.661580 8.736419 37 H 6.492531 5.654596 7.606959 6.901224 7.786384 38 H 6.948021 5.177580 7.789641 6.253887 7.489186 39 H 8.782711 6.971048 9.663694 8.043906 9.336447 40 H 11.150951 10.207269 12.381637 11.535076 12.558642 41 H 11.193660 9.449160 12.122506 10.524412 11.819326 42 H 9.270643 8.448146 10.383239 9.653505 10.557836 43 H 2.929506 4.299337 4.257942 5.300044 5.282925 44 H 9.812617 8.162113 10.524272 8.998189 10.153027 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279470 3.311493 0.000000 34 H 9.881305 2.593539 1.778255 0.000000 35 H 8.298003 3.058455 4.283624 4.731035 0.000000 36 H 10.024112 2.492617 4.743880 4.530633 1.775885 37 H 9.105283 2.474386 4.898079 4.856640 1.774421 38 H 8.656177 4.034876 2.572567 3.479094 3.481422 39 H 10.486850 4.306820 4.508513 4.617305 3.519992 40 H 13.918063 4.511800 6.141406 4.678096 6.462046 41 H 12.964679 5.797143 6.571475 6.157611 5.546158 42 H 11.838049 4.756405 3.632110 2.540629 6.742251 43 H 6.622847 5.156465 4.671866 5.293217 5.938652 44 H 11.138392 6.907504 4.774779 5.187892 7.120395 45 H 4.583639 6.828261 6.011986 7.076067 6.644571 46 H 4.597385 5.589708 4.282867 5.827206 3.960502 47 H 2.675786 8.947617 7.746437 9.088419 8.163711 48 H 2.675810 8.059885 6.517191 8.175314 6.187966 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979988 4.815648 0.000000 39 H 3.152218 4.691215 2.393735 0.000000 40 H 4.970858 6.179635 6.022953 4.948343 0.000000 41 H 4.520054 6.286701 4.733836 2.493972 4.298048 42 H 6.245988 7.042913 4.522094 5.254177 4.318603 43 H 6.830370 5.623670 6.644687 8.319345 9.355854 44 H 7.183413 8.308058 3.708459 4.557867 6.825112 45 H 7.949725 6.655213 7.499999 9.294441 11.201740 46 H 5.631382 5.100106 4.218998 5.944175 9.440424 47 H 9.706766 8.492934 8.835914 10.724539 13.291415 48 H 7.931970 7.348919 6.309264 8.009161 11.863827 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.463759 7.606417 0.000000 44 H 5.539900 4.166540 9.360677 0.000000 45 H 11.637183 9.364465 2.295315 10.334838 0.000000 46 H 8.426015 7.827609 4.765942 7.323114 4.294904 47 H 13.175532 11.236794 4.714737 11.497076 2.454856 48 H 10.459973 10.014441 6.315975 8.904387 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833757 0.0627195 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9415306876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8994133923 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. 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 2407. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3394 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1629 979. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000554 -0.000003449 -0.000002334 2 9 0.000000370 -0.000002236 -0.000000378 3 9 -0.000000316 0.000001999 0.000000473 4 8 -0.000000250 0.000001651 0.000000661 5 7 0.000000298 -0.000000945 0.000003234 6 7 0.000000158 -0.000000400 -0.000001637 7 7 -0.000000060 0.000000520 0.000004147 8 7 0.000000316 -0.000000732 0.000005604 9 7 -0.000000212 0.000001990 -0.000000602 10 6 -0.000000048 0.000000154 0.000000150 11 6 0.000000003 -0.000000362 -0.000001789 12 6 0.000000254 -0.000001282 0.000001521 13 6 -0.000000162 0.000000680 0.000000138 14 6 -0.000000269 0.000001143 -0.000003083 15 6 0.000000050 -0.000001268 -0.000001747 16 6 0.000000070 -0.000000575 -0.000000020 17 6 -0.000000327 0.000002382 0.000000677 18 6 0.000000253 -0.000001554 -0.000001698 19 6 0.000000120 -0.000000139 0.000000105 20 6 -0.000000497 0.000002840 0.000000663 21 6 0.000000406 -0.000001628 0.000004146 22 6 0.000000522 -0.000003209 -0.000002209 23 6 -0.000000322 0.000001587 0.000000293 24 6 0.000000054 -0.000000799 -0.000001570 25 6 -0.000000081 0.000000635 0.000005562 26 6 0.000000317 -0.000001800 -0.000002045 27 6 -0.000000131 0.000000970 -0.000000860 28 6 0.000000170 -0.000001000 -0.000001987 29 6 -0.000000147 0.000001588 -0.000000401 30 6 0.000000064 0.000000691 -0.000001105 31 6 -0.000000736 0.000001150 -0.000000546 32 1 0.000000209 -0.000001377 -0.000002151 33 1 0.000000309 -0.000001488 0.000001607 34 1 0.000000469 -0.000002543 0.000001077 35 1 -0.000000421 0.000002165 -0.000002716 36 1 -0.000000356 0.000001732 -0.000003035 37 1 -0.000000208 0.000000695 -0.000004424 38 1 -0.000000293 0.000001776 0.000001898 39 1 -0.000000581 0.000003341 0.000000773 40 1 0.000000179 -0.000001150 -0.000000193 41 1 -0.000000709 0.000004187 0.000000928 42 1 0.000000561 -0.000002833 0.000003759 43 1 0.000000702 -0.000004331 -0.000002320 44 1 -0.000000155 0.000001602 0.000006547 45 1 0.000000473 -0.000003127 -0.000002581 46 1 -0.000000305 0.000001675 -0.000000432 47 1 0.000000241 -0.000001876 -0.000002144 48 1 -0.000000534 0.000002949 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006547 RMS 0.000001805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000075 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= -5.91D-12 DEPred=-3.43D-11 R= 1.72D-01 Trust test= 1.72D-01 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00147 0.00320 0.00381 0.00503 0.00627 Eigenvalues --- 0.00856 0.00975 0.01172 0.01498 0.01511 Eigenvalues --- 0.01731 0.01877 0.01969 0.02100 0.02106 Eigenvalues --- 0.02150 0.02164 0.02184 0.02198 0.02209 Eigenvalues --- 0.02213 0.02222 0.02232 0.02249 0.02260 Eigenvalues --- 0.02274 0.02285 0.02292 0.02323 0.02478 Eigenvalues --- 0.02516 0.02696 0.02962 0.03604 0.03929 Eigenvalues --- 0.04964 0.05225 0.05336 0.05572 0.05612 Eigenvalues --- 0.05702 0.06049 0.06489 0.06577 0.07026 Eigenvalues --- 0.07737 0.08370 0.08456 0.09321 0.12321 Eigenvalues --- 0.14677 0.15045 0.15476 0.15946 0.15977 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16008 Eigenvalues --- 0.16033 0.16094 0.16180 0.16462 0.17142 Eigenvalues --- 0.17574 0.19480 0.20770 0.21986 0.22230 Eigenvalues --- 0.22870 0.23147 0.23304 0.23902 0.24033 Eigenvalues --- 0.24266 0.24753 0.24849 0.25025 0.25240 Eigenvalues --- 0.25570 0.25890 0.26322 0.26684 0.27481 Eigenvalues --- 0.28712 0.29262 0.29865 0.30681 0.31981 Eigenvalues --- 0.32571 0.32797 0.34054 0.34516 0.34528 Eigenvalues --- 0.34607 0.34647 0.34761 0.34913 0.35115 Eigenvalues --- 0.35462 0.35490 0.35571 0.35610 0.35668 Eigenvalues --- 0.35753 0.35816 0.36053 0.36068 0.36271 Eigenvalues --- 0.36580 0.40412 0.41546 0.42113 0.42649 Eigenvalues --- 0.42917 0.43569 0.44269 0.46011 0.46335 Eigenvalues --- 0.46699 0.46841 0.47557 0.47821 0.47991 Eigenvalues --- 0.48119 0.49170 0.50181 0.50389 0.52046 Eigenvalues --- 0.52510 0.53562 0.55323 0.56418 0.61333 Eigenvalues --- 0.64043 0.65906 1.28847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.48824039D-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: 0.40276 0.59724 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002414 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 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 -0.00000 0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 -0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 -0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 -0.00000 0.00000 2.45175 R11 2.60646 0.00000 -0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50123 0.00000 -0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 -0.00000 0.00000 2.19206 R16 2.94491 -0.00000 -0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84880 0.00000 -0.00000 0.00000 0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05791 -0.00000 -0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 -0.00000 0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 0.00000 2.64436 R50 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 -0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 -0.00000 0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 -0.00000 0.00000 0.00000 2.09751 A4 1.91104 -0.00000 -0.00000 0.00000 -0.00000 1.91104 A5 2.26772 0.00000 -0.00000 0.00000 -0.00000 2.26772 A6 1.95225 -0.00000 -0.00000 0.00000 -0.00000 1.95225 A7 1.79218 0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 0.00000 -0.00000 0.00000 -0.00000 1.79123 A9 1.87558 -0.00000 -0.00000 0.00000 0.00000 1.87558 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91077 -0.00000 -0.00000 -0.00000 -0.00000 1.91077 A14 1.92111 -0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 -0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 0.00000 -0.00000 0.00000 -0.00000 1.96070 A17 1.85604 0.00000 -0.00000 -0.00000 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1.92756 A55 2.14144 0.00000 -0.00000 0.00000 -0.00000 2.14144 A56 2.21416 -0.00000 0.00000 -0.00000 0.00000 2.21416 A57 1.92096 0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11087 -0.00000 0.00000 0.00000 0.00000 2.11087 A59 2.25126 -0.00000 -0.00000 -0.00000 -0.00000 2.25126 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 0.00000 0.00000 -0.00000 0.00000 2.08399 A62 2.13095 -0.00000 -0.00000 0.00000 -0.00000 2.13095 A63 2.12093 -0.00000 -0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 0.00000 -0.00000 0.00000 -0.00000 2.08475 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00264 -0.00000 0.00000 -0.00000 0.00000 2.00264 A67 2.12366 0.00000 -0.00000 0.00000 -0.00000 2.12366 A68 2.15687 0.00000 0.00000 -0.00000 0.00000 2.15687 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 -0.00000 -0.00000 -0.00000 -0.00000 2.10180 A71 2.07407 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10749 -0.00000 -0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 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-0.00001 -0.75733 D7 1.35589 0.00000 0.00000 -0.00001 -0.00001 1.35588 D8 3.03742 -0.00000 -0.00001 0.00001 0.00000 3.03743 D9 0.00984 -0.00000 0.00000 -0.00000 -0.00000 0.00984 D10 -1.02799 0.00000 -0.00001 0.00002 0.00001 -1.02798 D11 1.05833 0.00000 -0.00001 0.00002 0.00001 1.05834 D12 3.12149 0.00000 -0.00001 0.00002 0.00001 3.12150 D13 1.97328 0.00000 -0.00002 0.00004 0.00002 1.97330 D14 -2.22358 -0.00000 -0.00002 0.00004 0.00002 -2.22356 D15 -0.16042 0.00000 -0.00002 0.00004 0.00002 -0.16040 D16 -0.01601 -0.00000 -0.00000 0.00000 0.00000 -0.01601 D17 3.13210 0.00000 0.00000 -0.00000 -0.00000 3.13210 D18 -3.02900 0.00000 0.00001 -0.00002 -0.00001 -3.02900 D19 0.11911 0.00000 0.00001 -0.00002 -0.00001 0.11911 D20 -0.00637 0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13801 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D22 0.00216 0.00000 -0.00000 0.00000 -0.00000 0.00216 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 0.00000 -0.00000 0.00000 0.00000 -0.00076 D25 3.13551 0.00000 -0.00000 0.00000 0.00000 3.13551 D26 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D27 -3.13407 0.00000 -0.00000 0.00000 0.00000 -3.13407 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 -0.92101 0.00000 -0.00000 0.00001 0.00001 -0.92100 D31 1.25063 0.00000 -0.00000 0.00001 0.00001 1.25064 D32 -2.98689 0.00000 -0.00000 0.00001 0.00001 -2.98688 D33 -2.99181 0.00000 -0.00000 0.00001 0.00001 -2.99181 D34 -0.82017 0.00000 -0.00000 0.00001 0.00001 -0.82016 D35 1.22549 0.00000 -0.00000 0.00001 0.00001 1.22550 D36 1.17501 0.00000 -0.00000 0.00001 0.00001 1.17502 D37 -2.93653 0.00000 -0.00000 0.00001 0.00001 -2.93652 D38 -0.89087 0.00000 -0.00000 0.00001 0.00001 -0.89086 D39 1.23023 0.00000 0.00000 0.00000 0.00000 1.23023 D40 -0.85392 0.00000 0.00000 0.00000 0.00000 -0.85392 D41 -2.96111 0.00000 0.00000 0.00000 0.00000 -2.96111 D42 -2.99817 -0.00000 0.00000 0.00000 0.00000 -2.99817 D43 1.20087 0.00000 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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 3.13449 D84 -0.00675 -0.00000 0.00000 -0.00000 -0.00000 -0.00675 D85 0.00302 -0.00000 0.00000 -0.00000 0.00000 0.00302 D86 -3.12333 0.00000 0.00000 0.00000 0.00000 -3.12333 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 0.21691 D91 0.22993 0.00000 0.00002 0.00001 0.00003 0.22996 D92 -2.91003 0.00000 0.00001 0.00001 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 -0.00121 -0.00000 -0.00000 0.00000 -0.00000 -0.00121 D96 3.14072 -0.00000 -0.00000 0.00000 0.00000 3.14072 D97 3.13966 -0.00000 0.00000 -0.00000 0.00000 3.13966 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00228 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13064 0.00000 -0.00000 0.00000 0.00000 -3.13064 D102 0.02405 0.00000 0.00000 0.00000 0.00000 0.02405 D103 0.00933 -0.00000 0.00000 0.00000 0.00000 0.00933 D104 -3.11917 0.00000 0.00000 0.00000 0.00000 -3.11917 D105 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D106 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D107 -0.00719 -0.00000 -0.00000 -0.00000 -0.00000 -0.00719 D108 3.13695 0.00000 -0.00000 -0.00000 -0.00000 3.13695 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 3.12347 0.00000 -0.00000 -0.00000 -0.00000 3.12347 D112 -0.01142 -0.00000 -0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 -0.00000 -0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 -0.00000 -0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.781821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763098 -1.701508 2.596168 2 9 0 -3.549690 -0.999418 1.766642 3 9 0 -6.991894 -0.956783 -1.398834 4 8 0 -0.814837 0.236354 -1.265760 5 7 0 -2.119020 2.019100 0.700631 6 7 0 1.555726 -1.052756 0.249882 7 7 0 -1.848828 2.725727 -0.421656 8 7 0 -3.658589 3.572139 0.623559 9 7 0 8.633002 0.990599 -1.670383 10 6 0 -1.514118 -0.222422 -0.134665 11 6 0 -0.878741 -1.580940 0.288737 12 6 0 -1.367023 0.817479 1.003912 13 6 0 -2.998757 -0.433019 -0.467687 14 6 0 -0.818928 -2.561892 -0.886682 15 6 0 0.489454 -1.408520 0.897781 16 6 0 -3.943049 -0.805873 0.487413 17 6 0 -3.470915 -0.247673 -1.767038 18 6 0 2.658961 -0.984346 1.074871 19 6 0 -5.286157 -0.988153 0.208283 20 6 0 -4.810085 -0.419956 -2.100247 21 6 0 -3.203585 2.529750 1.300532 22 6 0 2.417504 -1.300511 2.383250 23 6 0 -5.695429 -0.787291 -1.100556 24 6 0 3.953997 -0.573998 0.498485 25 6 0 -2.799155 3.644563 -0.421968 26 6 0 5.152196 -0.726574 1.207369 27 6 0 3.990387 -0.016981 -0.785720 28 6 0 6.357603 -0.323801 0.655610 29 6 0 5.190402 0.387293 -1.349039 30 6 0 6.379631 0.236261 -0.627188 31 6 0 7.625814 0.653160 -1.204247 32 1 0 -1.530273 -1.997728 1.061562 33 1 0 -0.312848 1.081528 1.107283 34 1 0 -1.734959 0.429355 1.952540 35 1 0 -0.160241 -2.178861 -1.666872 36 1 0 -1.815059 -2.714631 -1.308689 37 1 0 -0.436411 -3.527133 -0.546844 38 1 0 -1.012603 1.183185 -1.366202 39 1 0 -2.758082 0.032974 -2.532509 40 1 0 -5.983071 -1.274442 0.985473 41 1 0 -5.164002 -0.273642 -3.113397 42 1 0 -3.612900 2.120627 2.212773 43 1 0 3.102412 -1.307343 3.218118 44 1 0 -2.866823 4.390540 -1.200572 45 1 0 5.152732 -1.174260 2.194892 46 1 0 3.064080 0.097126 -1.336016 47 1 0 7.280631 -0.446723 1.210485 48 1 0 5.210042 0.820234 -2.342707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447605 0.000000 3 F 8.755259 4.676625 0.000000 4 O 4.599965 4.266382 6.292640 0.000000 5 N 5.073716 3.506372 6.083464 2.957325 0.000000 6 N 2.560116 5.326226 8.705705 3.094923 4.810742 7 N 5.960691 4.643090 6.400538 2.824646 1.353460 8 N 7.159180 4.713558 5.975962 4.773250 2.188183 9 N 9.348064 12.813715 15.748124 9.486531 11.058277 10 C 3.851086 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107465 6.372449 2.392301 3.829913 12 C 3.663057 2.940562 6.368703 2.407079 1.449611 13 C 5.014762 2.369929 4.133582 2.419605 2.855135 14 C 3.920881 4.115642 6.398764 2.823809 5.019490 15 C 1.745062 4.151743 7.838946 3.014581 4.311796 16 C 5.234198 1.352264 3.588337 3.734376 3.369424 17 C 6.251246 3.613616 3.610499 2.745963 3.613208 18 C 2.534357 6.247089 9.962880 4.363019 5.655956 19 C 6.542503 2.333222 2.343790 4.864661 4.395081 20 C 7.399937 4.108187 2.353817 4.133899 4.586474 21 C 5.942794 3.576600 5.813241 4.189468 1.340496 22 C 1.715573 6.006518 10.146875 5.111287 5.867800 23 C 7.497609 3.587481 1.341089 4.989521 4.889868 24 C 3.981632 7.621977 11.115704 5.148884 6.606554 25 C 7.097836 5.188437 6.301247 4.033038 2.089245 26 C 4.705682 8.724108 12.422730 6.530626 7.788844 27 C 4.968923 8.020754 11.039458 4.835782 6.609063 28 C 6.079665 9.992262 13.521482 7.446431 8.794564 29 C 6.287191 9.381878 12.256319 6.007712 7.764765 30 C 6.759469 10.288282 13.446802 7.222752 8.784571 31 C 8.190512 11.681142 14.707385 8.451159 10.022781 32 H 2.775304 2.360467 6.080002 3.304452 4.075758 33 H 3.334626 3.904130 7.419231 2.568588 2.075250 34 H 3.345912 2.317153 6.386584 3.352810 2.059629 35 H 4.387930 4.966736 6.945272 2.534295 5.202380 36 H 4.787611 3.925374 5.467886 3.116184 5.151502 37 H 3.827565 4.629695 7.092739 3.850180 5.928581 38 H 5.212959 4.584242 6.350784 0.972465 2.488917 39 H 6.458364 4.491678 4.493329 2.328565 3.847894 40 H 6.948923 2.570449 2.608362 5.836198 5.085219 41 H 8.352751 5.191101 2.597614 4.752798 5.392160 42 H 5.822805 3.152413 5.825098 4.845599 2.128041 43 H 2.452463 6.815575 11.105591 6.150854 6.683286 44 H 8.043918 6.190501 6.756432 4.633806 3.130097 45 H 4.439358 8.714707 12.667048 7.041152 8.081382 46 H 4.898130 7.387209 10.111246 3.882051 5.891217 47 H 6.780327 10.858666 14.518047 8.493232 9.731067 48 H 7.108233 9.845343 12.366726 6.148162 8.025853 6 7 8 9 10 6 N 0.000000 7 N 5.130194 0.000000 8 N 6.979855 2.254800 0.000000 9 N 7.612526 10.697605 12.767527 0.000000 10 C 3.203322 2.980936 4.424066 10.334113 0.000000 11 C 2.491409 4.471365 5.864630 10.046105 1.558378 12 C 3.550887 2.430184 3.603346 10.352889 1.548996 13 C 4.652129 3.361865 4.203271 11.780110 1.536037 14 C 3.034510 5.407019 6.926098 10.127851 2.553808 15 C 1.297412 4.929551 6.487559 8.869533 2.546973 16 C 5.509437 4.205278 4.389355 12.885668 2.574316 17 C 5.475696 3.644493 4.510116 12.167476 2.548399 18 C 1.379280 6.026972 7.802351 6.864838 4.411132 19 C 6.842314 5.099506 4.859804 14.184069 3.864225 20 C 6.815211 4.634872 4.968086 13.523722 3.842647 21 C 6.048906 2.199934 1.323592 12.300412 3.533914 22 C 2.314152 6.502283 7.984870 7.766180 4.791641 23 C 7.380610 5.253431 5.111352 14.449551 4.328439 24 C 2.458194 6.738518 8.669347 5.389345 5.515865 25 C 6.440589 1.321886 1.355359 11.802385 4.085026 26 C 3.736010 7.974111 9.820881 4.831785 6.818721 27 C 2.841280 6.461534 8.565902 4.832362 5.546679 28 C 4.873809 8.820750 10.747255 3.509321 7.911940 29 C 4.223879 7.475230 9.609320 3.509806 6.840836 30 C 5.069603 8.599257 10.651682 2.595181 7.922388 31 C 6.470750 9.730201 11.798265 1.159990 9.243862 32 H 3.327940 4.961093 5.978712 10.940100 2.140778 33 H 2.963423 2.720346 4.198943 9.367600 2.164664 34 H 3.990528 3.305012 3.917095 10.997054 2.197729 35 H 2.808309 5.334499 7.110451 9.347011 2.829893 36 H 4.068558 5.512301 6.830495 11.091507 2.771282 37 H 3.275046 6.411619 7.883651 10.194435 3.500352 38 H 3.769280 1.992705 4.082584 9.652321 1.934924 39 H 5.246852 3.540248 4.826734 11.463730 2.713361 40 H 7.577843 5.922275 5.387351 15.027095 4.725781 41 H 7.554695 5.218435 5.569662 13.929749 4.711382 42 H 6.374794 3.227741 2.152807 12.896433 3.924950 43 H 3.356706 7.350401 8.732252 7.730809 5.807801 44 H 7.161860 2.101101 2.150378 12.001096 4.923960 45 H 4.090999 8.430781 10.130981 5.633760 7.125989 46 H 2.472334 5.646438 7.817285 5.650043 4.743970 47 H 5.836486 9.801803 11.668859 3.492020 8.899851 48 H 4.856298 7.559694 9.748042 3.492521 7.153803 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075599 0.000000 15 C 1.507521 2.900489 3.870881 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838211 4.492067 17 C 3.566956 3.638554 1.394847 3.628177 4.912570 18 C 3.672773 4.411366 5.890095 4.293256 2.217667 19 C 4.447829 4.387818 2.448940 4.861248 5.831791 20 C 4.744534 4.798097 2.438510 4.689346 6.168513 21 C 4.829741 2.528403 3.456379 6.032852 5.413937 22 C 3.915464 4.550944 6.181931 4.770537 2.436321 23 C 5.075480 5.073379 2.792502 5.193766 6.529322 24 C 4.940980 5.523126 7.020980 5.352684 3.585935 25 C 5.612395 3.475132 4.082721 6.531259 6.171737 26 C 6.160035 6.702664 8.326466 6.588457 4.722506 27 C 5.225785 5.709723 7.008735 5.442084 4.126389 28 C 7.353888 7.816244 9.424182 7.674003 5.972474 29 C 6.587165 6.980061 8.277199 6.709956 5.511085 30 C 7.538243 7.937817 9.403592 7.727629 6.302779 31 C 8.918949 9.261429 10.705317 9.041630 7.719889 32 H 1.093373 2.820525 2.635026 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184079 2.624484 34 H 2.746386 1.088996 2.863281 4.224672 3.072184 35 H 2.167524 4.191355 3.541636 1.090540 2.755535 36 H 2.171110 4.245546 2.704474 1.092564 3.447494 37 H 2.163683 4.706011 4.018138 1.092475 2.726296 38 H 3.224457 2.424210 2.713716 3.780615 3.754827 39 H 3.754473 3.880305 2.130390 3.633510 4.938753 40 H 5.160772 5.067976 3.424295 5.641885 6.474507 41 H 5.625567 5.706122 3.422494 5.392032 7.024176 42 H 4.987898 2.864176 3.752752 6.272071 5.568966 43 H 4.950324 5.421570 7.181495 5.813792 3.495962 44 H 6.467540 4.458241 4.880701 7.254564 7.021166 45 H 6.338571 6.920452 8.607296 6.861657 4.845982 46 H 4.582747 5.062494 6.147605 4.727582 3.726329 47 H 8.289235 8.742013 10.415482 8.629884 6.866070 48 H 7.054319 7.379542 8.512974 7.064507 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796654 0.000000 19 C 1.383863 2.783039 7.992238 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512029 4.146750 6.838804 4.231519 4.779844 22 C 6.655486 7.280579 1.367523 8.010894 8.550741 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900457 7.769711 1.475712 9.253982 9.142554 25 C 4.684213 4.172527 7.311522 5.295702 4.835367 26 C 9.124040 9.134248 2.510025 10.489318 10.501495 27 C 8.073575 7.529092 2.484006 9.380057 8.907226 28 C 10.313298 10.122983 3.780483 11.671273 11.503098 29 C 9.392343 8.694614 3.763632 10.680608 10.061099 30 C 10.434850 9.928077 4.269692 11.759583 11.305321 31 C 11.782575 11.147449 5.704860 13.092293 12.514231 32 H 2.751663 3.850943 4.310081 3.981706 4.821159 33 H 4.138221 4.472347 3.619466 5.461280 5.724321 34 H 2.923704 4.160189 4.698445 4.202709 5.157792 35 H 4.564611 3.834069 4.109978 5.586502 4.990252 36 H 3.376045 3.006297 5.356500 4.162986 3.855163 37 H 4.557571 4.631625 4.321696 5.526000 5.585396 38 H 3.997468 2.872512 4.912983 5.045491 4.186855 39 H 3.350781 1.082977 6.587297 3.865980 2.145394 40 H 2.151584 3.865424 8.647362 1.082440 3.409943 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413249 4.633347 7.090268 4.059837 5.146839 43 H 7.572763 8.317650 2.212348 8.917907 9.574971 44 H 5.568685 4.711564 8.037495 6.063694 5.265601 45 H 9.261988 9.535342 2.740330 10.627871 10.875428 46 H 7.296585 6.558264 2.673215 8.560908 7.928046 47 H 11.252680 11.158002 4.654811 12.618308 12.535832 48 H 9.717657 8.765320 4.630805 10.952077 10.099495 21 22 23 24 25 21 C 0.000000 22 C 6.887657 0.000000 23 C 4.793461 8.844206 0.000000 24 C 7.842673 2.537908 9.783346 0.000000 25 C 2.091263 7.715993 5.337622 8.015520 0.000000 26 C 8.968356 3.031608 11.090589 1.400527 9.218762 27 C 7.911480 3.763480 9.721498 1.400276 7.722506 28 C 9.998750 4.411699 12.189115 2.421695 10.037695 29 C 9.059215 4.946477 10.951835 2.422007 8.677689 30 C 10.040629 5.207961 12.127605 2.794165 9.793302 31 C 11.272595 6.619174 13.399297 4.229355 10.873842 32 H 4.832715 4.221127 4.846487 5.693969 5.970458 33 H 3.238990 3.841487 6.110582 4.617074 3.884519 34 H 2.644548 4.518949 5.146547 5.956948 4.136226 35 H 6.343379 4.880548 5.735459 4.918466 6.513519 36 H 6.019932 5.791782 4.337653 6.413283 6.495697 37 H 6.910564 4.657051 5.955720 5.393460 7.551913 38 H 3.704742 5.656215 5.087456 5.588547 3.184608 39 H 4.596147 7.261512 3.369173 7.389678 4.183258 40 H 4.721936 8.516109 2.161383 9.973621 6.026178 41 H 5.584354 9.420553 2.144243 9.811922 5.309296 42 H 1.080325 6.935345 4.875558 8.213265 3.150622 43 H 7.626665 1.079884 9.814449 2.942685 8.520569 44 H 3.135517 8.553125 5.900927 8.605639 1.080409 45 H 9.184095 2.744611 11.344263 2.162192 9.659271 46 H 7.221681 4.025469 8.807192 2.146568 6.913561 47 H 10.898912 5.074873 13.184651 3.404355 11.000255 48 H 9.326562 5.884768 11.093077 3.404982 8.707084 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803858 6.149268 8.073749 7.527735 8.391017 33 H 5.757253 4.827837 6.831828 6.066402 6.965066 34 H 7.023131 6.362144 8.230361 7.672211 8.516975 35 H 6.212277 4.762128 7.163620 5.942688 7.048665 36 H 7.669782 6.422928 8.738818 7.661595 8.736427 37 H 6.492528 5.654624 7.606961 6.901251 7.786400 38 H 6.948035 5.177573 7.789651 6.253879 7.489187 39 H 8.782716 6.971054 9.663700 8.043913 9.336454 40 H 11.150945 10.207262 12.381631 11.535069 12.558635 41 H 11.193663 9.449168 12.122512 10.524422 11.819335 42 H 9.270614 8.448094 10.383203 9.653448 10.557788 43 H 2.929509 4.299332 4.257942 5.300039 5.282921 44 H 9.812630 8.162087 10.524280 8.998161 10.153015 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279434 3.311499 0.000000 34 H 9.881269 2.593544 1.778255 0.000000 35 H 8.298012 3.058455 4.283615 4.731033 0.000000 36 H 10.024121 2.492618 4.743878 4.530638 1.775885 37 H 9.105300 2.474386 4.898077 4.856640 1.774421 38 H 8.656177 4.034876 2.572570 3.479096 3.481419 39 H 10.486858 4.306810 4.508516 4.617311 3.519989 40 H 13.918056 4.511800 6.141406 4.678098 6.462063 41 H 12.964690 5.797132 6.571477 6.157618 5.546163 42 H 11.837996 4.756413 3.632103 2.540626 6.742262 43 H 6.622843 5.156465 4.671866 5.293200 5.938650 44 H 11.138377 6.907502 4.774782 5.187891 7.120397 45 H 4.583639 6.828257 6.011991 7.076059 6.644556 46 H 4.597385 5.589712 4.282803 5.827158 3.960534 47 H 2.675785 8.947615 7.746426 9.088401 8.163703 48 H 2.675810 8.059888 6.517132 8.175266 6.187993 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979977 4.815646 0.000000 39 H 3.152200 4.691203 2.393732 0.000000 40 H 4.970881 6.179649 6.022945 4.948342 0.000000 41 H 4.520046 6.286693 4.733830 2.493972 4.298048 42 H 6.246010 7.042923 4.522101 5.254208 4.318619 43 H 6.830370 5.623671 6.644702 8.319348 9.355843 44 H 7.183408 8.308057 3.708462 4.557879 6.825087 45 H 7.949713 6.655197 7.500019 9.294445 11.201734 46 H 5.631405 5.100146 4.218978 5.944181 9.440417 47 H 9.706761 8.492930 8.835929 10.724545 13.291409 48 H 7.931992 7.348956 6.309247 8.009170 11.863820 41 42 43 44 45 41 H 0.000000 42 H 6.042063 0.000000 43 H 10.463757 7.606386 0.000000 44 H 5.539903 4.166540 9.360687 0.000000 45 H 11.637183 9.364448 2.295324 10.334865 0.000000 46 H 8.426024 7.827549 4.765936 7.323070 4.294904 47 H 13.175538 11.236764 4.714740 11.497092 2.454857 48 H 10.459986 10.014375 6.315969 8.904342 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833757 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9420797675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8999624745 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.22D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2401 909. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2900 1143. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000540 -0.000003443 -0.000002286 2 9 0.000000387 -0.000002248 -0.000000376 3 9 -0.000000436 0.000002003 0.000000419 4 8 -0.000000333 0.000001666 0.000000484 5 7 0.000000139 -0.000000823 0.000003468 6 7 -0.000000141 -0.000000467 -0.000001579 7 7 -0.000000017 0.000000623 0.000004126 8 7 0.000000247 -0.000000762 0.000005593 9 7 -0.000000391 0.000001897 -0.000000534 10 6 -0.000000019 0.000000170 0.000000284 11 6 0.000000063 -0.000000387 -0.000001725 12 6 0.000000254 -0.000001366 0.000001431 13 6 -0.000000117 0.000000609 0.000000310 14 6 -0.000000286 0.000001178 -0.000003038 15 6 0.000000295 -0.000001170 -0.000001960 16 6 0.000000223 -0.000000528 -0.000000123 17 6 -0.000000440 0.000002377 0.000000519 18 6 0.000000236 -0.000001443 -0.000001762 19 6 -0.000000168 -0.000000160 -0.000000133 20 6 -0.000000466 0.000002852 0.000000653 21 6 0.000000432 -0.000001778 0.000004148 22 6 0.000000527 -0.000003287 -0.000002088 23 6 -0.000000105 0.000001532 0.000000585 24 6 0.000000134 -0.000000825 -0.000001553 25 6 0.000000034 0.000000639 0.000005488 26 6 0.000000276 -0.000001730 -0.000002012 27 6 -0.000000202 0.000000864 -0.000000805 28 6 0.000000116 -0.000001048 -0.000001813 29 6 -0.000000211 0.000001584 -0.000000543 30 6 -0.000000116 0.000000601 -0.000001007 31 6 -0.000000186 0.000001385 -0.000000797 32 1 0.000000219 -0.000001433 -0.000002149 33 1 0.000000294 -0.000001476 0.000001601 34 1 0.000000461 -0.000002526 0.000001060 35 1 -0.000000450 0.000002152 -0.000002686 36 1 -0.000000385 0.000001731 -0.000003048 37 1 -0.000000212 0.000000686 -0.000004423 38 1 -0.000000208 0.000001815 0.000001891 39 1 -0.000000536 0.000003398 0.000000822 40 1 0.000000239 -0.000001165 -0.000000177 41 1 -0.000000718 0.000004208 0.000000940 42 1 0.000000553 -0.000002838 0.000003727 43 1 0.000000722 -0.000004358 -0.000002309 44 1 -0.000000153 0.000001643 0.000006535 45 1 0.000000464 -0.000003051 -0.000002580 46 1 -0.000000313 0.000001628 -0.000000464 47 1 0.000000262 -0.000001813 -0.000002121 48 1 -0.000000509 0.000002884 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006535 RMS 0.000001801 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 0.000000034 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= 2.41D-11 DEPred=-3.78D-11 R=-6.37D-01 Trust test=-6.37D-01 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00178 0.00307 0.00353 0.00532 0.00616 Eigenvalues --- 0.00866 0.00946 0.01205 0.01484 0.01497 Eigenvalues --- 0.01723 0.01875 0.01963 0.02095 0.02104 Eigenvalues --- 0.02150 0.02164 0.02178 0.02196 0.02208 Eigenvalues --- 0.02213 0.02222 0.02232 0.02248 0.02262 Eigenvalues --- 0.02273 0.02283 0.02292 0.02324 0.02478 Eigenvalues --- 0.02515 0.02691 0.02943 0.03510 0.03934 Eigenvalues --- 0.04973 0.05252 0.05309 0.05574 0.05613 Eigenvalues --- 0.05703 0.05996 0.06475 0.06551 0.07014 Eigenvalues --- 0.07779 0.08275 0.08502 0.09316 0.12327 Eigenvalues --- 0.14461 0.15328 0.15465 0.15933 0.15995 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16009 Eigenvalues --- 0.16032 0.16103 0.16175 0.16448 0.17150 Eigenvalues --- 0.17566 0.19472 0.20778 0.21983 0.22161 Eigenvalues --- 0.22870 0.22942 0.23265 0.23915 0.24125 Eigenvalues --- 0.24185 0.24736 0.24852 0.25023 0.25308 Eigenvalues --- 0.25494 0.25856 0.26416 0.26719 0.27290 Eigenvalues --- 0.28800 0.29175 0.29869 0.30895 0.32000 Eigenvalues --- 0.32485 0.32765 0.33821 0.34514 0.34527 Eigenvalues --- 0.34603 0.34656 0.34767 0.34956 0.35082 Eigenvalues --- 0.35467 0.35490 0.35572 0.35609 0.35653 Eigenvalues --- 0.35733 0.35832 0.36055 0.36078 0.36266 Eigenvalues --- 0.36540 0.40502 0.41565 0.42096 0.42625 Eigenvalues --- 0.42919 0.43587 0.44204 0.45900 0.46413 Eigenvalues --- 0.46621 0.46835 0.47612 0.47779 0.47884 Eigenvalues --- 0.48237 0.49114 0.49555 0.50398 0.52175 Eigenvalues --- 0.52555 0.53589 0.55353 0.56448 0.61489 Eigenvalues --- 0.64274 0.65698 1.29173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.19117382D-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: 0.75786 0.24214 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000728 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 -0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 -0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.84880 -0.00000 -0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 -0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 -0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 -0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 -0.00000 0.00000 0.00000 1.87558 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 -0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 -0.00000 -0.00000 0.00000 -0.00000 1.92111 A15 1.94509 0.00000 -0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 -0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 -0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 -0.00000 0.00000 -0.00000 0.00000 1.87802 A24 1.90042 0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 -0.00000 -0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 0.00000 -0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 -0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 -0.00000 -0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 -0.00000 0.00000 1.92576 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91847 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 -0.00000 -0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 -0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 -0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.961769D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763100 -1.701502 2.596171 2 9 0 -3.549693 -0.999424 1.766640 3 9 0 -6.991891 -0.956784 -1.398842 4 8 0 -0.814836 0.236359 -1.265755 5 7 0 -2.119024 2.019101 0.700636 6 7 0 1.555727 -1.052754 0.249884 7 7 0 -1.848824 2.725734 -0.421646 8 7 0 -3.658602 3.572132 0.623553 9 7 0 8.633004 0.990589 -1.670391 10 6 0 -1.514118 -0.222419 -0.134661 11 6 0 -0.878740 -1.580937 0.288741 12 6 0 -1.367027 0.817480 1.003918 13 6 0 -2.998757 -0.433018 -0.467686 14 6 0 -0.818928 -2.561888 -0.886678 15 6 0 0.489455 -1.408516 0.897784 16 6 0 -3.943049 -0.805877 0.487410 17 6 0 -3.470912 -0.247668 -1.767037 18 6 0 2.658963 -0.984343 1.074871 19 6 0 -5.286156 -0.988158 0.208278 20 6 0 -4.810082 -0.419951 -2.100249 21 6 0 -3.203600 2.529743 1.300527 22 6 0 2.417506 -1.300508 2.383251 23 6 0 -5.695427 -0.787292 -1.100561 24 6 0 3.953999 -0.573998 0.498484 25 6 0 -2.799157 3.644565 -0.421964 26 6 0 5.152198 -0.726571 1.207368 27 6 0 3.990389 -0.016987 -0.785724 28 6 0 6.357605 -0.323801 0.655608 29 6 0 5.190404 0.387285 -1.349044 30 6 0 6.379633 0.236256 -0.627193 31 6 0 7.625816 0.653152 -1.204253 32 1 0 -1.530271 -1.997726 1.061566 33 1 0 -0.312853 1.081530 1.107292 34 1 0 -1.734966 0.429355 1.952545 35 1 0 -0.160242 -2.178857 -1.666869 36 1 0 -1.815059 -2.714629 -1.308684 37 1 0 -0.436408 -3.527130 -0.546841 38 1 0 -1.012598 1.183191 -1.366193 39 1 0 -2.758078 0.032984 -2.532505 40 1 0 -5.983072 -1.274451 0.985467 41 1 0 -5.163997 -0.273634 -3.113399 42 1 0 -3.612922 2.120614 2.212762 43 1 0 3.102415 -1.307340 3.218118 44 1 0 -2.866820 4.390544 -1.200566 45 1 0 5.152734 -1.174252 2.194894 46 1 0 3.064083 0.097118 -1.336021 47 1 0 7.280633 -0.446720 1.210484 48 1 0 5.210044 0.820221 -2.342714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447608 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599963 4.266382 6.292640 0.000000 5 N 5.073715 3.506376 6.083464 2.957325 0.000000 6 N 2.560116 5.326228 8.705705 3.094922 4.810746 7 N 5.960687 4.643097 6.400546 2.824648 1.353460 8 N 7.159182 4.713559 5.975950 4.773245 2.188183 9 N 9.348064 12.813721 15.748123 9.486532 11.058288 10 C 3.851085 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107463 6.372450 2.392301 3.829913 12 C 3.663057 2.940564 6.368702 2.407079 1.449611 13 C 5.014763 2.369928 4.133583 2.419605 2.855135 14 C 3.920882 4.115637 6.398761 2.823810 5.019490 15 C 1.745062 4.151744 7.838947 3.014579 4.311797 16 C 5.234201 1.352264 3.588337 3.734376 3.369426 17 C 6.251247 3.613616 3.610499 2.745962 3.613206 18 C 2.534357 6.247093 9.962881 4.363017 5.655961 19 C 6.542507 2.333222 2.343790 4.864660 4.395082 20 C 7.399939 4.108187 2.353817 4.133898 4.586472 21 C 5.942797 3.576599 5.813228 4.189464 1.340496 22 C 1.715573 6.006523 10.146878 5.111286 5.867803 23 C 7.497612 3.587480 1.341089 4.989520 4.889867 24 C 3.981632 7.621981 11.115705 5.148884 6.606561 25 C 7.097834 5.188442 6.301248 4.033036 2.089245 26 C 4.705682 8.724112 12.422731 6.530625 7.788849 27 C 4.968923 8.020759 11.039457 4.835783 6.609073 28 C 6.079665 9.992267 13.521482 7.446430 8.794570 29 C 6.287191 9.381883 12.256317 6.007714 7.764777 30 C 6.759469 10.288287 13.446801 7.222752 8.784580 31 C 8.190512 11.681147 14.707383 8.451160 10.022791 32 H 2.775304 2.360465 6.080005 3.304452 4.075757 33 H 3.334622 3.904131 7.419231 2.568590 2.075250 34 H 3.345914 2.317154 6.386583 3.352810 2.059629 35 H 4.387931 4.966731 6.945267 2.534296 5.202380 36 H 4.787612 3.925366 5.467883 3.116187 5.151501 37 H 3.827566 4.629690 7.092738 3.850181 5.928581 38 H 5.212954 4.584245 6.350788 0.972465 2.488917 39 H 6.458364 4.491678 4.493329 2.328564 3.847890 40 H 6.948927 2.570448 2.608363 5.836198 5.085221 41 H 8.352753 5.191101 2.597613 4.752797 5.392157 42 H 5.822813 3.152406 5.825075 4.845594 2.128041 43 H 2.452463 6.815581 11.105595 6.150852 6.683289 44 H 8.043915 6.190508 6.756437 4.633804 3.130097 45 H 4.439358 8.714711 12.667050 7.041150 8.081385 46 H 4.898131 7.387214 10.111245 3.882053 5.891230 47 H 6.780327 10.858671 14.518047 8.493231 9.731073 48 H 7.108233 9.845348 12.366724 6.148164 8.025867 6 7 8 9 10 6 N 0.000000 7 N 5.130195 0.000000 8 N 6.979859 2.254800 0.000000 9 N 7.612526 10.697609 12.767542 0.000000 10 C 3.203323 2.980939 4.424061 10.334116 0.000000 11 C 2.491409 4.471367 5.864627 10.046105 1.558378 12 C 3.550892 2.430184 3.603346 10.352899 1.548996 13 C 4.652129 3.361871 4.203263 11.780111 1.536037 14 C 3.034509 5.407022 6.926092 10.127849 2.553808 15 C 1.297412 4.929550 6.487560 8.869533 2.546973 16 C 5.509438 4.205286 4.389351 12.885671 2.574316 17 C 5.475696 3.644498 4.510102 12.167474 2.548398 18 C 1.379280 6.026971 7.802357 6.864838 4.411133 19 C 6.842315 5.099514 4.859797 14.184071 3.864225 20 C 6.815211 4.634878 4.968071 13.523719 3.842647 21 C 6.048912 2.199934 1.323592 12.300429 3.533909 22 C 2.314152 6.502280 7.984876 7.766180 4.791641 23 C 7.380610 5.253439 5.111340 14.449550 4.328439 24 C 2.458194 6.738519 8.669356 5.389345 5.515867 25 C 6.440590 1.321886 1.355359 11.802392 4.085026 26 C 3.736010 7.974109 9.820890 4.831785 6.818723 27 C 2.841280 6.461539 8.565915 4.832362 5.546682 28 C 4.873809 8.820749 10.747266 3.509321 7.911942 29 C 4.223879 7.475236 9.609334 3.509806 6.840839 30 C 5.069603 8.599260 10.651695 2.595181 7.922391 31 C 6.470750 9.730204 11.798280 1.159990 9.243865 32 H 3.327940 4.961095 5.978709 10.940100 2.140779 33 H 2.963429 2.720343 4.198945 9.367612 2.164664 34 H 3.990534 3.305011 3.917096 10.997066 2.197729 35 H 2.808309 5.334501 7.110445 9.347010 2.829892 36 H 4.068558 5.512307 6.830487 11.091506 2.771282 37 H 3.275044 6.411622 7.883646 10.194430 3.500352 38 H 3.769277 1.992707 4.082580 9.652320 1.934924 39 H 5.246850 3.540250 4.826719 11.463726 2.713361 40 H 7.577844 5.922283 5.387346 15.027098 4.725781 41 H 7.554694 5.218440 5.569644 13.929744 4.711382 42 H 6.374801 3.227741 2.152807 12.896455 3.924943 43 H 3.356706 7.350397 8.732260 7.730810 5.807802 44 H 7.161859 2.101101 2.150378 12.001100 4.923960 45 H 4.091000 8.430776 10.130987 5.633760 7.125989 46 H 2.472334 5.646447 7.817297 5.650043 4.743974 47 H 5.836486 9.801801 11.668869 3.492020 8.899852 48 H 4.856298 7.559703 9.748058 3.492521 7.153807 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900491 3.870882 2.495283 0.000000 16 C 3.167045 3.088358 1.393887 3.838206 4.492068 17 C 3.566958 3.638553 1.394847 3.628177 4.912570 18 C 3.672774 4.411371 5.890096 4.293256 2.217667 19 C 4.447828 4.387818 2.448940 4.861243 5.831792 20 C 4.744535 4.798095 2.438510 4.689345 6.168513 21 C 4.829738 2.528403 3.456370 6.032846 5.413939 22 C 3.915463 4.550948 6.181932 4.770537 2.436321 23 C 5.075480 5.073378 2.792502 5.193763 6.529323 24 C 4.940981 5.523133 7.020981 5.352683 3.585935 25 C 5.612394 3.475132 4.082721 6.531258 6.171736 26 C 6.160035 6.702670 8.326467 6.588457 4.722506 27 C 5.225785 5.709733 7.008736 5.442081 4.126389 28 C 7.353888 7.816251 9.424183 7.674002 5.972474 29 C 6.587165 6.980072 8.277200 6.709953 5.511085 30 C 7.538243 7.937826 9.403593 7.727627 6.302779 31 C 8.918949 9.261439 10.705318 9.041628 7.719889 32 H 1.093373 2.820524 2.635028 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184080 2.624485 34 H 2.746386 1.088996 2.863280 4.224671 3.072188 35 H 2.167524 4.191356 3.541632 1.090540 2.755535 36 H 2.171110 4.245546 2.704472 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424209 2.713719 3.780616 3.754823 39 H 3.754475 3.880303 2.130390 3.633513 4.938753 40 H 5.160771 5.067976 3.424295 5.641879 6.474509 41 H 5.625568 5.706120 3.422494 5.392033 7.024177 42 H 4.987894 2.864176 3.752738 6.272062 5.568969 43 H 4.950324 5.421573 7.181497 5.813792 3.495962 44 H 6.467540 4.458241 4.880704 7.254564 7.021164 45 H 6.338571 6.920455 8.607297 6.861659 4.845982 46 H 4.582747 5.062506 6.147607 4.727578 3.726328 47 H 8.289235 8.742019 10.415483 8.629884 6.866071 48 H 7.054318 7.379554 8.512975 7.064503 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630499 6.796654 0.000000 19 C 1.383863 2.783039 7.992241 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512022 4.146736 6.838813 4.231510 4.779829 22 C 6.655489 7.280580 1.367523 8.010898 8.550742 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900460 7.769710 1.475712 9.253984 9.142552 25 C 4.684216 4.172524 7.311524 5.295705 4.835365 26 C 9.124042 9.134247 2.510025 10.489321 10.501494 27 C 8.073578 7.529091 2.484006 9.380059 8.907224 28 C 10.313300 10.122982 3.780484 11.671275 11.503096 29 C 9.392346 8.694612 3.763632 10.680609 10.061096 30 C 10.434853 9.928075 4.269693 11.759585 11.305319 31 C 11.782577 11.147447 5.704860 13.092294 12.514229 32 H 2.751664 3.850946 4.310081 3.981708 4.821163 33 H 4.138222 4.472346 3.619471 5.461280 5.724320 34 H 2.923704 4.160188 4.698453 4.202709 5.157790 35 H 4.564605 3.834066 4.109978 5.586496 4.990248 36 H 3.376038 3.006299 5.356500 4.162979 3.855164 37 H 4.557568 4.631626 4.321694 5.525996 5.585397 38 H 3.997471 2.872515 4.912978 5.045495 4.186859 39 H 3.350781 1.082977 6.587295 3.865981 2.145394 40 H 2.151584 3.865424 8.647364 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413234 4.633328 7.090281 4.059819 5.146817 43 H 7.572767 8.317651 2.212348 8.917911 9.574973 44 H 5.568691 4.711563 8.037494 6.063701 5.265602 45 H 9.261990 9.535341 2.740330 10.627873 10.875427 46 H 7.296588 6.558263 2.673216 8.560910 7.928044 47 H 11.252682 11.158000 4.654811 12.618310 12.535831 48 H 9.717660 8.765318 4.630805 10.952078 10.099492 21 22 23 24 25 21 C 0.000000 22 C 6.887666 0.000000 23 C 4.793448 8.844208 0.000000 24 C 7.842685 2.537908 9.783346 0.000000 25 C 2.091263 7.715993 5.337623 8.015524 0.000000 26 C 8.968367 3.031608 11.090590 1.400527 9.218763 27 C 7.911495 3.763481 9.721497 1.400276 7.722513 28 C 9.998763 4.411699 12.189115 2.421695 10.037698 29 C 9.059231 4.946477 10.951835 2.422007 8.677697 30 C 10.040645 5.207962 12.127605 2.794165 9.793308 31 C 11.272611 6.619174 13.399296 4.229355 10.873848 32 H 4.832711 4.221127 4.846490 5.693969 5.970459 33 H 3.238993 3.841489 6.110582 4.617083 3.884518 34 H 2.644549 4.518955 5.146546 5.956957 4.136227 35 H 6.343373 4.880549 5.735453 4.918466 6.513517 36 H 6.019923 5.791782 4.337649 6.413282 6.495696 37 H 6.910559 4.657050 5.955719 5.393456 7.551912 38 H 3.704739 5.656209 5.087460 5.588544 3.184607 39 H 4.596133 7.261511 3.369174 7.389676 4.183251 40 H 4.721929 8.516114 2.161383 9.973624 6.026183 41 H 5.584337 9.420553 2.144243 9.811920 5.309291 42 H 1.080325 6.935359 4.875536 8.213281 3.150623 43 H 7.626676 1.079884 9.814452 2.942686 8.520570 44 H 3.135518 8.553123 5.900932 8.605639 1.080409 45 H 9.184105 2.744611 11.344265 2.162192 9.659270 46 H 7.221696 4.025469 8.807192 2.146568 6.913570 47 H 10.898925 5.074873 13.184651 3.404355 11.000257 48 H 9.326579 5.884769 11.093076 3.404982 8.707094 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803858 6.149268 8.073749 7.527735 8.391017 33 H 5.757259 4.827850 6.831836 6.066416 6.965077 34 H 7.023139 6.362156 8.230370 7.672223 8.516986 35 H 6.212278 4.762125 7.163621 5.942686 7.048664 36 H 7.669783 6.422927 8.738818 7.661593 8.736426 37 H 6.492527 5.654618 7.606959 6.901245 7.786395 38 H 6.948029 5.177572 7.789647 6.253878 7.489185 39 H 8.782713 6.971051 9.663697 8.043910 9.336451 40 H 11.150948 10.207264 12.381633 11.535071 12.558638 41 H 11.193662 9.449165 12.122510 10.524418 11.819332 42 H 9.270631 8.448111 10.383222 9.653468 10.557808 43 H 2.929508 4.299332 4.257942 5.300040 5.282922 44 H 9.812628 8.162091 10.524279 8.998166 10.153017 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279445 3.311497 0.000000 34 H 9.881280 2.593542 1.778255 0.000000 35 H 8.298011 3.058455 4.283618 4.731034 0.000000 36 H 10.024120 2.492617 4.743879 4.530636 1.775885 37 H 9.105296 2.474386 4.898078 4.856640 1.774421 38 H 8.656175 4.034876 2.572568 3.479095 3.481420 39 H 10.486855 4.306814 4.508514 4.617309 3.519989 40 H 13.918058 4.511801 6.141406 4.678097 6.462057 41 H 12.964686 5.797136 6.571476 6.157616 5.546159 42 H 11.838018 4.756407 3.632108 2.540627 6.742254 43 H 6.622843 5.156465 4.671867 5.293207 5.938651 44 H 11.138380 6.907503 4.774780 5.187892 7.120396 45 H 4.583639 6.828257 6.011994 7.076065 6.644559 46 H 4.597385 5.589712 4.282819 5.827170 3.960530 47 H 2.675785 8.947615 7.746433 9.088409 8.163705 48 H 2.675810 8.059888 6.517148 8.175279 6.187989 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979981 4.815647 0.000000 39 H 3.152206 4.691207 2.393734 0.000000 40 H 4.970872 6.179644 6.022949 4.948343 0.000000 41 H 4.520049 6.286696 4.733834 2.493972 4.298048 42 H 6.245996 7.042915 4.522097 5.254191 4.318602 43 H 6.830370 5.623670 6.644696 8.319346 9.355848 44 H 7.183410 8.308057 3.708461 4.557874 6.825095 45 H 7.949714 6.655198 7.500012 9.294443 11.201737 46 H 5.631402 5.100139 4.218980 5.944178 9.440419 47 H 9.706762 8.492929 8.835923 10.724542 13.291412 48 H 7.931990 7.348949 6.309248 8.009166 11.863822 41 42 43 44 45 41 H 0.000000 42 H 6.042040 0.000000 43 H 10.463758 7.606402 0.000000 44 H 5.539901 4.166540 9.360685 0.000000 45 H 11.637182 9.364463 2.295323 10.334861 0.000000 46 H 8.426021 7.827565 4.765937 7.323077 4.294904 47 H 13.175535 11.236783 4.714739 11.497090 2.454856 48 H 10.459981 10.014395 6.315969 8.904349 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833758 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9419896005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8998722929 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 4.66D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2498 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2750 1649. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 3 cycles NFock= 3 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 0.000000547 -0.000003487 -0.000002301 2 9 0.000000380 -0.000002256 -0.000000401 3 9 -0.000000338 0.000001994 0.000000455 4 8 -0.000000230 0.000001682 0.000000609 5 7 0.000000213 -0.000000901 0.000003214 6 7 0.000000165 -0.000000355 -0.000001626 7 7 -0.000000055 0.000000514 0.000003961 8 7 0.000000353 -0.000000721 0.000005688 9 7 -0.000000378 0.000001925 -0.000000533 10 6 -0.000000033 0.000000188 0.000000161 11 6 0.000000021 -0.000000387 -0.000001776 12 6 0.000000259 -0.000001346 0.000001479 13 6 -0.000000122 0.000000684 0.000000230 14 6 -0.000000267 0.000001134 -0.000003070 15 6 0.000000081 -0.000001277 -0.000001773 16 6 0.000000117 -0.000000567 0.000000040 17 6 -0.000000441 0.000002384 0.000000530 18 6 0.000000317 -0.000001523 -0.000001733 19 6 0.000000006 -0.000000154 0.000000035 20 6 -0.000000450 0.000002858 0.000000662 21 6 0.000000332 -0.000001574 0.000004225 22 6 0.000000517 -0.000003196 -0.000002235 23 6 -0.000000274 0.000001586 0.000000347 24 6 0.000000062 -0.000000804 -0.000001546 25 6 -0.000000013 0.000000554 0.000005603 26 6 0.000000190 -0.000001763 -0.000002037 27 6 -0.000000177 0.000000863 -0.000000758 28 6 0.000000135 -0.000001120 -0.000001642 29 6 -0.000000409 0.000001603 -0.000000591 30 6 -0.000000166 0.000000615 -0.000001030 31 6 -0.000000078 0.000001385 -0.000000840 32 1 0.000000192 -0.000001385 -0.000002149 33 1 0.000000302 -0.000001471 0.000001606 34 1 0.000000456 -0.000002566 0.000001098 35 1 -0.000000427 0.000002165 -0.000002710 36 1 -0.000000365 0.000001740 -0.000003031 37 1 -0.000000215 0.000000699 -0.000004412 38 1 -0.000000283 0.000001788 0.000001923 39 1 -0.000000574 0.000003346 0.000000797 40 1 0.000000198 -0.000001156 -0.000000180 41 1 -0.000000709 0.000004187 0.000000945 42 1 0.000000589 -0.000002818 0.000003756 43 1 0.000000695 -0.000004343 -0.000002320 44 1 -0.000000145 0.000001606 0.000006537 45 1 0.000000490 -0.000003063 -0.000002614 46 1 -0.000000269 0.000001643 -0.000000455 47 1 0.000000297 -0.000001827 -0.000002129 48 1 -0.000000494 0.000002918 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006537 RMS 0.000001801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000049 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= -2.46D-11 DEPred=-4.96D-12 R= 4.95D+00 Trust test= 4.95D+00 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00166 0.00310 0.00385 0.00498 0.00646 Eigenvalues --- 0.00855 0.00963 0.01177 0.01483 0.01508 Eigenvalues --- 0.01731 0.01879 0.01967 0.02099 0.02105 Eigenvalues --- 0.02149 0.02164 0.02182 0.02197 0.02209 Eigenvalues --- 0.02213 0.02223 0.02233 0.02248 0.02261 Eigenvalues --- 0.02272 0.02283 0.02291 0.02323 0.02475 Eigenvalues --- 0.02515 0.02692 0.02951 0.03539 0.03947 Eigenvalues --- 0.04983 0.05233 0.05291 0.05571 0.05612 Eigenvalues --- 0.05699 0.06031 0.06464 0.06554 0.06966 Eigenvalues --- 0.07791 0.08383 0.08467 0.09316 0.12313 Eigenvalues --- 0.14625 0.15310 0.15465 0.15932 0.15983 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16009 Eigenvalues --- 0.16032 0.16096 0.16172 0.16463 0.17136 Eigenvalues --- 0.17620 0.19428 0.20611 0.21991 0.22220 Eigenvalues --- 0.22871 0.23127 0.23319 0.23962 0.24155 Eigenvalues --- 0.24211 0.24773 0.24850 0.25035 0.25192 Eigenvalues --- 0.25530 0.25881 0.26355 0.26730 0.27455 Eigenvalues --- 0.28754 0.29203 0.29869 0.31012 0.32103 Eigenvalues --- 0.32553 0.32740 0.33901 0.34515 0.34531 Eigenvalues --- 0.34593 0.34654 0.34761 0.34942 0.35129 Eigenvalues --- 0.35459 0.35490 0.35574 0.35608 0.35667 Eigenvalues --- 0.35755 0.35821 0.36057 0.36082 0.36256 Eigenvalues --- 0.36546 0.40610 0.41512 0.42138 0.42625 Eigenvalues --- 0.42934 0.43584 0.44273 0.46009 0.46369 Eigenvalues --- 0.46645 0.46840 0.47549 0.47814 0.47960 Eigenvalues --- 0.48136 0.49048 0.50114 0.50374 0.52084 Eigenvalues --- 0.52511 0.53559 0.55339 0.56438 0.61447 Eigenvalues --- 0.64117 0.65754 1.29047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-5.12507515D-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= 1.65695297D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003426 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 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0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 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 0.000034 0.000004 NO Predicted change in Energy=-1.970132D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763094 -1.701526 2.596162 2 9 0 -3.549684 -0.999384 1.766652 3 9 0 -6.991903 -0.956779 -1.398809 4 8 0 -0.814840 0.236337 -1.265779 5 7 0 -2.119003 2.019101 0.700613 6 7 0 1.555723 -1.052761 0.249879 7 7 0 -1.848830 2.725715 -0.421687 8 7 0 -3.658564 3.572150 0.623558 9 7 0 8.632996 0.990635 -1.670355 10 6 0 -1.514116 -0.222428 -0.134677 11 6 0 -0.878744 -1.580947 0.288731 12 6 0 -1.367006 0.817479 1.003893 13 6 0 -2.998759 -0.433021 -0.467688 14 6 0 -0.818933 -2.561903 -0.886684 15 6 0 0.489450 -1.408530 0.897776 16 6 0 -3.943048 -0.805856 0.487422 17 6 0 -3.470921 -0.247694 -1.767040 18 6 0 2.658956 -0.984354 1.074869 19 6 0 -5.286158 -0.988133 0.208302 20 6 0 -4.810094 -0.419974 -2.100240 21 6 0 -3.203553 2.529764 1.300532 22 6 0 2.417499 -1.300526 2.383247 23 6 0 -5.695435 -0.787289 -1.100540 24 6 0 3.953993 -0.573998 0.498488 25 6 0 -2.799152 3.644557 -0.421988 26 6 0 5.152194 -0.726606 1.207361 27 6 0 3.990378 -0.016941 -0.785699 28 6 0 6.357601 -0.323824 0.655608 29 6 0 5.190393 0.387342 -1.349012 30 6 0 6.379625 0.236279 -0.627172 31 6 0 7.625808 0.653188 -1.204225 32 1 0 -1.530279 -1.997730 1.061556 33 1 0 -0.312830 1.081524 1.107251 34 1 0 -1.734934 0.429362 1.952528 35 1 0 -0.160241 -2.178879 -1.666874 36 1 0 -1.815063 -2.714639 -1.308695 37 1 0 -0.436422 -3.527146 -0.546842 38 1 0 -1.012611 1.183165 -1.366230 39 1 0 -2.758090 0.032938 -2.532518 40 1 0 -5.983071 -1.274406 0.985499 41 1 0 -5.164014 -0.273675 -3.113391 42 1 0 -3.612850 2.120652 2.212785 43 1 0 3.102406 -1.307358 3.218115 44 1 0 -2.866830 4.390526 -1.200598 45 1 0 5.152732 -1.174325 2.194869 46 1 0 3.064069 0.097190 -1.335987 47 1 0 7.280631 -0.446770 1.210473 48 1 0 5.210030 0.820315 -2.342666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447600 0.000000 3 F 8.755250 4.676625 0.000000 4 O 4.599976 4.266382 6.292641 0.000000 5 N 5.073722 3.506356 6.083468 2.957327 0.000000 6 N 2.560117 5.326221 8.705704 3.094925 4.810728 7 N 5.960706 4.643069 6.400525 2.824647 1.353460 8 N 7.159182 4.713537 5.975978 4.773260 2.188183 9 N 9.348062 12.813699 15.748131 9.486530 11.058242 10 C 3.851090 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107473 6.372447 2.392301 3.829913 12 C 3.663063 2.940556 6.368707 2.407078 1.449612 13 C 5.014760 2.369928 4.133582 2.419606 2.855135 14 C 3.920877 4.115661 6.398769 2.823805 5.019491 15 C 1.745062 4.151741 7.838942 3.014586 4.311792 16 C 5.234193 1.352264 3.588336 3.734376 3.369417 17 C 6.251243 3.613616 3.610499 2.745964 3.613219 18 C 2.534356 6.247080 9.962877 4.363024 5.655944 19 C 6.542496 2.333222 2.343790 4.864661 4.395076 20 C 7.399932 4.108187 2.353817 4.133900 4.586484 21 C 5.942791 3.576585 5.813262 4.189476 1.340496 22 C 1.715573 6.006509 10.146868 5.111296 5.867796 23 C 7.497601 3.587481 1.341089 4.989521 4.889871 24 C 3.981631 7.621965 11.115704 5.148888 6.606534 25 C 7.097847 5.188413 6.301241 4.033044 2.089245 26 C 4.705682 8.724099 12.422728 6.530633 7.788839 27 C 4.968921 8.020737 11.039461 4.835778 6.609019 28 C 6.079665 9.992252 13.521483 7.446436 8.794551 29 C 6.287189 9.381861 12.256323 6.007707 7.764719 30 C 6.759467 10.288267 13.446805 7.222752 8.784540 31 C 8.190510 11.681126 14.707390 8.451159 10.022747 32 H 2.775303 2.360477 6.079992 3.304451 4.075758 33 H 3.334642 3.904127 7.419234 2.568584 2.075251 34 H 3.345907 2.317149 6.386592 3.352810 2.059628 35 H 4.387925 4.966753 6.945286 2.534294 5.202382 36 H 4.787608 3.925400 5.467894 3.116175 5.151503 37 H 3.827558 4.629712 7.092740 3.850178 5.928581 38 H 5.212976 4.584235 6.350776 0.972465 2.488922 39 H 6.458364 4.491678 4.493329 2.328566 3.847910 40 H 6.948914 2.570449 2.608362 5.836198 5.085211 41 H 8.352745 5.191101 2.597614 4.752799 5.392173 42 H 5.822792 3.152403 5.825134 4.845608 2.128041 43 H 2.452464 6.815563 11.105583 6.150863 6.683283 44 H 8.043932 6.190476 6.756418 4.633811 3.130097 45 H 4.439358 8.714701 12.667043 7.041162 8.081392 46 H 4.898128 7.387190 10.111250 3.882039 5.891156 47 H 6.780327 10.858657 14.518047 8.493239 9.731064 48 H 7.108231 9.845323 12.366734 6.148152 8.025794 6 7 8 9 10 6 N 0.000000 7 N 5.130191 0.000000 8 N 6.979844 2.254800 0.000000 9 N 7.612527 10.697586 12.767486 0.000000 10 C 3.203318 2.980932 4.424071 10.334104 0.000000 11 C 2.491409 4.471364 5.864632 10.046106 1.558378 12 C 3.550870 2.430185 3.603346 10.352857 1.548996 13 C 4.652127 3.361854 4.203279 11.780107 1.536037 14 C 3.034514 5.407015 6.926106 10.127864 2.553808 15 C 1.297412 4.929555 6.487556 8.869534 2.546973 16 C 5.509435 4.205261 4.389350 12.885661 2.574316 17 C 5.475696 3.644491 4.510141 12.167482 2.548398 18 C 1.379279 6.026975 7.802337 6.864837 4.411130 19 C 6.842312 5.099488 4.859802 14.184066 3.864225 20 C 6.815212 4.634867 4.968114 13.523731 3.842647 21 C 6.048890 2.199934 1.323592 12.300365 3.533919 22 C 2.314153 6.502294 7.984861 7.766178 4.791641 23 C 7.380610 5.253419 5.111366 14.449555 4.328440 24 C 2.458194 6.738515 8.669325 5.389344 5.515860 25 C 6.440585 1.321886 1.355359 11.802361 4.085027 26 C 3.736008 7.974124 9.820875 4.831785 6.818720 27 C 2.841284 6.461503 8.565856 4.832362 5.546667 28 C 4.873807 8.820757 10.747241 3.509320 7.911938 29 C 4.223882 7.475197 9.609270 3.509806 6.840824 30 C 5.069603 8.599243 10.651647 2.595181 7.922380 31 C 6.470750 9.730185 11.798227 1.159990 9.243854 32 H 3.327941 4.961090 5.978712 10.940101 2.140778 33 H 2.963402 2.720351 4.198942 9.367559 2.164663 34 H 3.990504 3.305012 3.917094 10.997013 2.197730 35 H 2.808312 5.334498 7.110462 9.347023 2.829895 36 H 4.068561 5.512293 6.830505 11.091519 2.771281 37 H 3.275055 6.411617 7.883656 10.194458 3.500352 38 H 3.769286 1.992708 4.082594 9.652321 1.934922 39 H 5.246853 3.540256 4.826768 11.463741 2.713361 40 H 7.577841 5.922254 5.387341 15.027089 4.725782 41 H 7.554696 5.218434 5.569698 13.929764 4.711382 42 H 6.374770 3.227741 2.152807 12.896374 3.924957 43 H 3.356706 7.350414 8.732242 7.730804 5.807802 44 H 7.161860 2.101101 2.150378 12.001081 4.923959 45 H 4.090994 8.430809 10.130990 5.633760 7.125991 46 H 2.472340 5.646386 7.817222 5.650044 4.743952 47 H 5.836483 9.801820 11.668855 3.492019 8.899850 48 H 4.856302 7.559644 9.747976 3.492521 7.153787 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526730 2.528224 0.000000 14 C 1.532140 3.910868 3.075604 0.000000 15 C 1.507521 2.900483 3.870880 2.495283 0.000000 16 C 3.167049 3.088357 1.393888 3.838224 4.492065 17 C 3.566951 3.638560 1.394847 3.628172 4.912568 18 C 3.672773 4.411350 5.890093 4.293259 2.217666 19 C 4.447830 4.387818 2.448940 4.861259 5.831788 20 C 4.744529 4.798102 2.438510 4.689344 6.168510 21 C 4.829744 2.528402 3.456391 6.032860 5.413930 22 C 3.915463 4.550938 6.181929 4.770536 2.436321 23 C 5.075478 5.073383 2.792502 5.193772 6.529319 24 C 4.940981 5.523104 7.020978 5.352690 3.585935 25 C 5.612395 3.475133 4.082717 6.531260 6.171739 26 C 6.160032 6.702654 8.326465 6.588452 4.722504 27 C 5.225789 5.709682 7.008730 5.442105 4.126391 28 C 7.353887 7.816229 9.424181 7.674002 5.972472 29 C 6.587168 6.980019 8.277194 6.709977 5.511086 30 C 7.538243 7.937787 9.403589 7.727639 6.302779 31 C 8.918950 9.261397 10.705314 9.041642 7.719889 32 H 1.093373 2.820529 2.635021 2.149406 2.110281 33 H 2.842356 1.091646 3.462441 4.184074 2.624481 34 H 2.746384 1.088996 2.863285 4.224672 3.072171 35 H 2.167524 4.191353 3.541645 1.090540 2.755533 36 H 2.171110 4.245547 2.704479 1.092564 3.447494 37 H 2.163682 4.706010 4.018139 1.092475 2.726297 38 H 3.224458 2.424213 2.713710 3.780610 3.754836 39 H 3.754465 3.880312 2.130390 3.633497 4.938751 40 H 5.160776 5.067975 3.424296 5.641900 6.474505 41 H 5.625560 5.706129 3.422494 5.392025 7.024173 42 H 4.987901 2.864174 3.752771 6.272082 5.568953 43 H 4.950324 5.421565 7.181492 5.813791 3.495962 44 H 6.467540 4.458242 4.880694 7.254564 7.021171 45 H 6.338565 6.920454 8.607296 6.861642 4.845977 46 H 4.582753 5.062439 6.147597 4.727616 3.726332 47 H 8.289232 8.742004 10.415482 8.629878 6.866069 48 H 7.054324 7.379491 8.512967 7.064537 6.144273 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630491 6.796655 0.000000 19 C 1.383863 2.783039 7.992233 0.000000 20 C 2.756205 1.390715 8.135512 2.424625 0.000000 21 C 3.512031 4.146777 6.838784 4.231526 4.779873 22 C 6.655479 7.280579 1.367523 8.010886 8.550739 23 C 2.364916 2.384082 8.635224 1.385970 1.384973 24 C 7.900451 7.769713 1.475712 9.253977 9.142556 25 C 4.684197 4.172536 7.311521 5.295686 4.835374 26 C 9.124035 9.134251 2.510025 10.489314 10.501497 27 C 8.073566 7.529095 2.484006 9.380052 8.907231 28 C 10.313293 10.122987 3.780483 11.671268 11.503102 29 C 9.392335 8.694618 3.763632 10.680602 10.061106 30 C 10.434843 9.928081 4.269692 11.759579 11.305327 31 C 11.782567 11.147455 5.704860 13.092288 12.514239 32 H 2.751663 3.850932 4.310081 3.981703 4.821147 33 H 4.138221 4.472349 3.619449 5.461280 5.724324 34 H 2.923708 4.160197 4.698420 4.202714 5.157801 35 H 4.564626 3.834073 4.109978 5.586518 4.990260 36 H 3.376064 3.006287 5.356502 4.163004 3.855158 37 H 4.557581 4.631617 4.321702 5.526008 5.585389 38 H 3.997461 2.872507 4.912994 5.045482 4.186849 39 H 3.350781 1.082977 6.587300 3.865980 2.145394 40 H 2.151584 3.865424 8.647355 1.082440 3.409943 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413262 4.633380 7.090238 4.059860 5.146879 43 H 7.572755 8.317650 2.212348 8.917897 9.574969 44 H 5.568666 4.711567 8.037500 6.063672 5.265600 45 H 9.261984 9.535343 2.740329 10.627866 10.875427 46 H 7.296575 6.558266 2.673215 8.560902 7.928051 47 H 11.252676 11.158006 4.654811 12.618304 12.535836 48 H 9.717647 8.765324 4.630805 10.952072 10.099504 21 22 23 24 25 21 C 0.000000 22 C 6.887642 0.000000 23 C 4.793482 8.844200 0.000000 24 C 7.842644 2.537907 9.783345 0.000000 25 C 2.091263 7.715998 5.337617 8.015513 0.000000 26 C 8.968341 3.031609 11.090588 1.400527 9.218771 27 C 7.911429 3.763477 9.721499 1.400276 7.722472 28 C 9.998727 4.411699 12.189115 2.421695 10.037698 29 C 9.059160 4.946473 10.951838 2.422007 8.677652 30 C 10.040588 5.207959 12.127607 2.794164 9.793283 31 C 11.272550 6.619172 13.399300 4.229355 10.873820 32 H 4.832718 4.221126 4.846478 5.693970 5.970456 33 H 3.238987 3.841487 6.110584 4.617047 3.884521 34 H 2.644547 4.518930 5.146555 5.956916 4.136226 35 H 6.343388 4.880545 5.735472 4.918471 6.513525 36 H 6.019945 5.791781 4.337660 6.413287 6.495695 37 H 6.910569 4.657051 5.955721 5.393472 7.551914 38 H 3.704751 5.656231 5.087448 5.588555 3.184615 39 H 4.596178 7.261515 3.369173 7.389684 4.183278 40 H 4.721936 8.516100 2.161382 9.973614 6.026157 41 H 5.584389 9.420551 2.144243 9.811927 5.309310 42 H 1.080325 6.935317 4.875593 8.213225 3.150623 43 H 7.626648 1.079884 9.814442 2.942683 8.520575 44 H 3.135517 8.553137 5.900914 8.605639 1.080409 45 H 9.184095 2.744615 11.344260 2.162192 9.659297 46 H 7.221616 4.025464 8.807194 2.146568 6.913506 47 H 10.898898 5.074875 13.184651 3.404355 11.000269 48 H 9.326494 5.884765 11.093081 3.404982 8.707029 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788796 1.385930 2.426239 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720293 2.453951 2.454156 1.435191 32 H 6.803856 6.149271 8.073748 7.527738 8.391018 33 H 5.757243 4.827783 6.831810 6.066348 6.965028 34 H 7.023110 6.362097 8.230335 7.672163 8.516936 35 H 6.212269 4.762151 7.163617 5.942710 7.048675 36 H 7.669777 6.422947 8.738817 7.661613 8.736435 37 H 6.492525 5.654657 7.606964 6.901285 7.786419 38 H 6.948051 5.177564 7.789664 6.253870 7.489189 39 H 8.782722 6.971061 9.663708 8.043921 9.336462 40 H 11.150939 10.207255 12.381624 11.535061 12.558628 41 H 11.193667 9.449178 12.122519 10.524434 11.819346 42 H 9.270585 8.448035 10.383167 9.653385 10.557735 43 H 2.929511 4.299325 4.257943 5.300033 5.282917 44 H 9.812648 8.162060 10.524292 8.998130 10.153005 45 H 1.084263 3.402115 2.131757 3.872895 3.385113 46 H 3.392273 1.083462 3.871828 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408170 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797706 0.000000 33 H 8.279393 3.311506 0.000000 34 H 9.881228 2.593548 1.778255 0.000000 35 H 8.298024 3.058455 4.283606 4.731031 0.000000 36 H 10.024131 2.492619 4.743875 4.530644 1.775885 37 H 9.105322 2.474385 4.898075 4.856639 1.774421 38 H 8.656177 4.034876 2.572573 3.479098 3.481417 39 H 10.486869 4.306797 4.508519 4.617319 3.519986 40 H 13.918049 4.511800 6.141406 4.678102 6.462082 41 H 12.964703 5.797118 6.571481 6.157628 5.546166 42 H 11.837940 4.756417 3.632097 2.540623 6.742272 43 H 6.622838 5.156465 4.671868 5.293182 5.938647 44 H 11.138364 6.907498 4.774786 5.187891 7.120402 45 H 4.583639 6.828252 6.011999 7.076050 6.644536 46 H 4.597385 5.589717 4.282729 5.827101 3.960575 47 H 2.675784 8.947613 7.746418 9.088381 8.163694 48 H 2.675810 8.059893 6.517065 8.175211 6.188027 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979964 4.815644 0.000000 39 H 3.152177 4.691189 2.393731 0.000000 40 H 4.970904 6.179662 6.022936 4.948342 0.000000 41 H 4.520034 6.286682 4.733825 2.493971 4.298048 42 H 6.246031 7.042930 4.522110 5.254243 4.318634 43 H 6.830370 5.623670 6.644720 8.319351 9.355830 44 H 7.183402 8.308057 3.708467 4.557895 6.825059 45 H 7.949697 6.655177 7.500043 9.294449 11.201727 46 H 5.631435 5.100196 4.218955 5.944187 9.440409 47 H 9.706755 8.492925 8.835947 10.724553 13.291403 48 H 7.932019 7.349002 6.309228 8.009179 11.863813 41 42 43 44 45 41 H 0.000000 42 H 6.042108 0.000000 43 H 10.463755 7.606354 0.000000 44 H 5.539910 4.166540 9.360700 0.000000 45 H 11.637183 9.364434 2.295335 10.334899 0.000000 46 H 8.426035 7.827480 4.765928 7.323021 4.294904 47 H 13.175544 11.236735 4.714743 11.497116 2.454858 48 H 10.460001 10.014302 6.315961 8.904292 4.956924 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833758 0.0627198 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9425332489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9004159558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.11D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 4.21D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2382 721. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000468 -0.000003420 -0.000002350 2 9 0.000000377 -0.000002267 -0.000000345 3 9 -0.000000577 0.000002000 0.000000355 4 8 -0.000000482 0.000001716 0.000000386 5 7 -0.000000124 -0.000000759 0.000003570 6 7 -0.000000275 -0.000000552 -0.000001404 7 7 0.000000091 0.000000582 0.000004032 8 7 0.000000268 -0.000000917 0.000005451 9 7 -0.000000546 0.000001841 -0.000000475 10 6 -0.000000031 0.000000104 0.000000457 11 6 0.000000109 -0.000000324 -0.000001704 12 6 0.000000274 -0.000001349 0.000001227 13 6 -0.000000157 0.000000596 0.000000333 14 6 -0.000000296 0.000001174 -0.000003048 15 6 0.000000408 -0.000001158 -0.000002038 16 6 0.000000511 -0.000000457 -0.000000136 17 6 -0.000000504 0.000002432 0.000000452 18 6 0.000000307 -0.000001304 -0.000001678 19 6 -0.000000466 -0.000000160 -0.000000370 20 6 -0.000000397 0.000002844 0.000000623 21 6 0.000000563 -0.000001820 0.000004143 22 6 0.000000585 -0.000003381 -0.000002123 23 6 0.000000127 0.000001504 0.000000854 24 6 0.000000127 -0.000000892 -0.000001606 25 6 0.000000075 0.000000695 0.000005656 26 6 0.000000289 -0.000001640 -0.000002132 27 6 -0.000000197 0.000000858 -0.000000776 28 6 -0.000000020 -0.000001049 -0.000001902 29 6 -0.000000111 0.000001525 -0.000000420 30 6 -0.000000164 0.000000587 -0.000000988 31 6 0.000000014 0.000001466 -0.000000883 32 1 0.000000224 -0.000001485 -0.000002088 33 1 0.000000302 -0.000001453 0.000001602 34 1 0.000000411 -0.000002514 0.000001049 35 1 -0.000000472 0.000002145 -0.000002651 36 1 -0.000000423 0.000001719 -0.000003069 37 1 -0.000000201 0.000000669 -0.000004446 38 1 -0.000000134 0.000001865 0.000001900 39 1 -0.000000486 0.000003411 0.000000844 40 1 0.000000297 -0.000001167 -0.000000148 41 1 -0.000000730 0.000004211 0.000000958 42 1 0.000000475 -0.000002809 0.000003744 43 1 0.000000745 -0.000004362 -0.000002311 44 1 -0.000000166 0.000001644 0.000006544 45 1 0.000000463 -0.000003065 -0.000002500 46 1 -0.000000320 0.000001627 -0.000000475 47 1 0.000000269 -0.000001803 -0.000002113 48 1 -0.000000499 0.000002889 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006544 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 0.000000323 RMS 0.000000076 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= 3.87D-11 DEPred=-1.97D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00185 0.00313 0.00379 0.00519 0.00631 Eigenvalues --- 0.00868 0.00961 0.01205 0.01481 0.01505 Eigenvalues --- 0.01723 0.01879 0.01963 0.02099 0.02106 Eigenvalues --- 0.02149 0.02164 0.02179 0.02197 0.02209 Eigenvalues --- 0.02213 0.02221 0.02233 0.02248 0.02262 Eigenvalues --- 0.02273 0.02283 0.02291 0.02324 0.02479 Eigenvalues --- 0.02517 0.02691 0.02959 0.03522 0.03945 Eigenvalues --- 0.04975 0.05235 0.05260 0.05533 0.05612 Eigenvalues --- 0.05699 0.06013 0.06467 0.06546 0.07036 Eigenvalues --- 0.07767 0.08257 0.08533 0.09319 0.12331 Eigenvalues --- 0.14597 0.15368 0.15487 0.15934 0.15986 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16009 Eigenvalues --- 0.16033 0.16096 0.16172 0.16455 0.17153 Eigenvalues --- 0.17604 0.19422 0.20723 0.21987 0.22202 Eigenvalues --- 0.22878 0.23028 0.23293 0.23950 0.24153 Eigenvalues --- 0.24212 0.24728 0.24852 0.25028 0.25245 Eigenvalues --- 0.25457 0.25867 0.26369 0.26721 0.27352 Eigenvalues --- 0.28774 0.29170 0.29883 0.30985 0.32121 Eigenvalues --- 0.32556 0.32694 0.33787 0.34515 0.34528 Eigenvalues --- 0.34595 0.34650 0.34742 0.34962 0.35105 Eigenvalues --- 0.35462 0.35490 0.35574 0.35613 0.35666 Eigenvalues --- 0.35754 0.35827 0.36059 0.36089 0.36259 Eigenvalues --- 0.36512 0.40571 0.41541 0.42118 0.42657 Eigenvalues --- 0.43075 0.43584 0.44218 0.46051 0.46608 Eigenvalues --- 0.46669 0.46829 0.47578 0.47787 0.47932 Eigenvalues --- 0.48178 0.49071 0.49982 0.50342 0.52201 Eigenvalues --- 0.52540 0.53540 0.55353 0.56416 0.61383 Eigenvalues --- 0.64170 0.65673 1.29156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-9.11853957D-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= 1.85387990D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005603 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 -0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 -0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87495 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91076 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96070 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 -0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 -0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 -0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 -0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18401 -0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A44 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A45 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A46 2.07385 -0.00000 0.00000 -0.00000 -0.00000 2.07385 A47 2.20548 0.00000 0.00000 0.00000 0.00000 2.20548 A48 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 A49 2.11168 -0.00000 0.00000 -0.00000 -0.00000 2.11168 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A53 2.09686 -0.00000 0.00000 -0.00000 -0.00000 2.09686 A54 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21416 -0.00000 0.00000 -0.00000 -0.00000 2.21416 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11087 0.00000 0.00000 -0.00000 -0.00000 2.11087 A59 2.25125 0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08399 -0.00000 0.00000 -0.00000 -0.00000 2.08399 A62 2.13095 0.00000 0.00000 0.00000 0.00000 2.13095 A63 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A64 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A65 2.07751 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00264 -0.00000 0.00000 -0.00000 -0.00000 2.00264 A67 2.12366 0.00000 0.00000 0.00000 0.00000 2.12366 A68 2.15687 -0.00000 0.00000 -0.00000 -0.00000 2.15687 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A71 2.07408 -0.00000 0.00000 -0.00000 -0.00000 2.07407 A72 2.10749 -0.00000 0.00000 0.00000 0.00000 2.10749 A73 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A74 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A75 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A76 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A77 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A78 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A81 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09343 0.00000 0.00000 -0.00000 -0.00000 2.09343 A84 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D3 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00001 0.00001 3.12249 D5 -2.84309 0.00000 0.00000 0.00001 0.00001 -2.84308 D6 -0.75735 0.00000 0.00000 0.00002 0.00002 -0.75733 D7 1.35587 0.00000 0.00000 0.00001 0.00001 1.35588 D8 3.03743 0.00000 0.00000 -0.00001 -0.00001 3.03742 D9 0.00984 0.00000 0.00000 0.00000 0.00000 0.00984 D10 -1.02797 -0.00000 0.00000 -0.00001 -0.00001 -1.02798 D11 1.05835 -0.00000 0.00000 -0.00001 -0.00001 1.05834 D12 3.12151 -0.00000 0.00000 -0.00001 -0.00001 3.12149 D13 1.97331 -0.00000 0.00000 -0.00003 -0.00003 1.97329 D14 -2.22355 -0.00000 0.00000 -0.00003 -0.00003 -2.22357 D15 -0.16039 -0.00000 0.00000 -0.00003 -0.00003 -0.16042 D16 -0.01601 0.00000 0.00000 -0.00000 -0.00000 -0.01601 D17 3.13210 -0.00000 0.00000 0.00000 0.00000 3.13210 D18 -3.02901 0.00000 0.00000 0.00001 0.00001 -3.02900 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 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D22 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D25 3.13551 0.00000 0.00000 -0.00000 -0.00000 3.13551 D26 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13407 0.00000 0.00000 -0.00000 -0.00000 -3.13407 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 -0.92099 -0.00000 0.00000 -0.00001 -0.00001 -0.92100 D31 1.25065 -0.00000 0.00000 -0.00001 -0.00001 1.25064 D32 -2.98688 0.00000 0.00000 -0.00001 -0.00001 -2.98689 D33 -2.99180 -0.00000 0.00000 -0.00001 -0.00001 -2.99181 D34 -0.82015 -0.00000 0.00000 -0.00001 -0.00001 -0.82016 D35 1.22551 -0.00000 0.00000 -0.00001 -0.00001 1.22550 D36 1.17503 -0.00000 0.00000 -0.00001 -0.00001 1.17502 D37 -2.93651 -0.00000 0.00000 -0.00001 -0.00001 -2.93652 D38 -0.89085 -0.00000 0.00000 -0.00001 -0.00001 -0.89086 D39 1.23023 -0.00000 0.00000 -0.00000 -0.00000 1.23023 D40 -0.85391 -0.00000 0.00000 -0.00000 -0.00000 -0.85392 D41 -2.96110 -0.00000 0.00000 -0.00000 -0.00000 -2.96110 D42 -2.99816 0.00000 0.00000 -0.00000 -0.00000 -2.99817 D43 1.20088 0.00000 0.00000 -0.00000 -0.00000 1.20087 D44 -0.90631 -0.00000 0.00000 -0.00000 -0.00000 -0.90632 D45 -0.88797 0.00000 0.00000 -0.00000 -0.00000 -0.88797 D46 -2.97212 0.00000 0.00000 -0.00000 -0.00000 -2.97212 D47 1.20388 -0.00000 0.00000 -0.00000 -0.00000 1.20388 D48 -3.07138 -0.00000 0.00000 -0.00001 -0.00001 -3.07139 D49 0.06379 -0.00000 0.00000 -0.00001 -0.00001 0.06378 D50 1.14895 -0.00000 0.00000 -0.00001 -0.00001 1.14894 D51 -1.99906 -0.00000 0.00000 -0.00001 -0.00001 -1.99907 D52 -0.96975 -0.00000 0.00000 -0.00001 -0.00001 -0.96976 D53 2.16543 -0.00000 0.00000 -0.00001 -0.00001 2.16542 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98381 0.00000 0.00000 -0.00000 -0.00000 -0.98381 D56 -3.07151 0.00000 0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07249 -0.00000 0.00000 -0.00000 -0.00000 -1.07249 D58 3.10833 -0.00000 0.00000 -0.00000 -0.00000 3.10833 D59 1.02063 -0.00000 0.00000 -0.00000 -0.00000 1.02063 D60 -3.12412 -0.00000 0.00000 -0.00000 -0.00000 -3.12412 D61 1.05669 0.00000 0.00000 -0.00000 -0.00000 1.05669 D62 -1.03101 -0.00000 0.00000 -0.00000 -0.00000 -1.03101 D63 1.93004 -0.00000 0.00000 -0.00001 -0.00001 1.93002 D64 -1.22218 -0.00000 0.00000 -0.00002 -0.00002 -1.22219 D65 -2.17096 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0.00000 0.00000 0.00000 0.00000 3.13449 D84 -0.00675 0.00000 0.00000 -0.00000 -0.00000 -0.00675 D85 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 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 0.00409 0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92629 -0.00000 0.00000 -0.00007 -0.00007 -2.92636 D90 0.21693 -0.00000 0.00000 -0.00007 -0.00007 0.21686 D91 0.22999 -0.00000 0.00000 -0.00008 -0.00008 0.22991 D92 -2.90998 -0.00000 0.00000 -0.00008 -0.00008 -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 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13064 -0.00000 0.00000 -0.00000 -0.00000 -3.13064 D102 0.02405 -0.00000 0.00000 -0.00001 -0.00001 0.02405 D103 0.00933 -0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11916 -0.00000 0.00000 -0.00001 -0.00001 -3.11917 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00624 -0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00720 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13695 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 3.12347 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01142 0.00000 0.00000 0.00000 0.00000 -0.01142 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 3.14001 0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000347 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-4.114795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763099 -1.701507 2.596166 2 9 0 -3.549694 -0.999428 1.766636 3 9 0 -6.991891 -0.956774 -1.398848 4 8 0 -0.814836 0.236367 -1.265752 5 7 0 -2.119025 2.019098 0.700649 6 7 0 1.555729 -1.052756 0.249880 7 7 0 -1.848831 2.725736 -0.421631 8 7 0 -3.658608 3.572125 0.623575 9 7 0 8.633007 0.990582 -1.670394 10 6 0 -1.514118 -0.222417 -0.134661 11 6 0 -0.878739 -1.580937 0.288734 12 6 0 -1.367026 0.817477 1.003923 13 6 0 -2.998756 -0.433015 -0.467688 14 6 0 -0.818926 -2.561882 -0.886690 15 6 0 0.489455 -1.408518 0.897779 16 6 0 -3.943050 -0.805876 0.487407 17 6 0 -3.470911 -0.247660 -1.767039 18 6 0 2.658963 -0.984345 1.074869 19 6 0 -5.286157 -0.988155 0.208274 20 6 0 -4.810081 -0.419941 -2.100252 21 6 0 -3.203601 2.529735 1.300545 22 6 0 2.417505 -1.300510 2.383248 23 6 0 -5.695426 -0.787284 -1.100566 24 6 0 3.954000 -0.574000 0.498482 25 6 0 -2.799166 3.644564 -0.421944 26 6 0 5.152193 -0.726525 1.207387 27 6 0 3.990397 -0.017037 -0.785746 28 6 0 6.357600 -0.323757 0.655626 29 6 0 5.190412 0.387232 -1.349068 30 6 0 6.379635 0.236251 -0.627196 31 6 0 7.625818 0.653146 -1.204257 32 1 0 -1.530270 -1.997730 1.061557 33 1 0 -0.312852 1.081527 1.107296 34 1 0 -1.734963 0.429346 1.952549 35 1 0 -0.160238 -2.178848 -1.666877 36 1 0 -1.815057 -2.714619 -1.308699 37 1 0 -0.436409 -3.527126 -0.546857 38 1 0 -1.012601 1.183198 -1.366187 39 1 0 -2.758076 0.032995 -2.532505 40 1 0 -5.983073 -1.274450 0.985460 41 1 0 -5.163995 -0.273620 -3.113401 42 1 0 -3.612919 2.120602 2.212780 43 1 0 3.102412 -1.307346 3.218117 44 1 0 -2.866833 4.390546 -1.200543 45 1 0 5.152724 -1.174166 2.194931 46 1 0 3.064096 0.097032 -1.336059 47 1 0 7.280623 -0.446639 1.210519 48 1 0 5.210058 0.820131 -2.342754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447608 0.000000 3 F 8.755263 4.676625 0.000000 4 O 4.599961 4.266383 6.292639 0.000000 5 N 5.073710 3.506372 6.083463 2.957326 0.000000 6 N 2.560116 5.326231 8.705706 3.094924 4.810748 7 N 5.960684 4.643091 6.400538 2.824649 1.353460 8 N 7.159176 4.713549 5.975943 4.773246 2.188183 9 N 9.348065 12.813724 15.748122 9.486533 11.058295 10 C 3.851083 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107466 6.372451 2.392301 3.829913 12 C 3.663052 2.940564 6.368703 2.407079 1.449611 13 C 5.014761 2.369929 4.133582 2.419605 2.855135 14 C 3.920884 4.115640 6.398763 2.823810 5.019491 15 C 1.745062 4.151746 7.838948 3.014579 4.311797 16 C 5.234200 1.352264 3.588337 3.734376 3.369424 17 C 6.251245 3.613616 3.610499 2.745962 3.613208 18 C 2.534357 6.247095 9.962881 4.363017 5.655960 19 C 6.542507 2.333222 2.343790 4.864660 4.395080 20 C 7.399938 4.108187 2.353817 4.133898 4.586473 21 C 5.942789 3.576592 5.813227 4.189465 1.340496 22 C 1.715573 6.006523 10.146878 5.111284 5.867798 23 C 7.497611 3.587481 1.341089 4.989520 4.889867 24 C 3.981633 7.621984 11.115705 5.148884 6.606563 25 C 7.097830 5.188433 6.301237 4.033037 2.089245 26 C 4.705682 8.724109 12.422731 6.530621 7.788828 27 C 4.968925 8.020768 11.039458 4.835791 6.609104 28 C 6.079665 9.992265 13.521482 7.446427 8.794554 29 C 6.287193 9.381892 12.256318 6.007721 7.764806 30 C 6.759470 10.288290 13.446801 7.222753 8.784586 31 C 8.190514 11.681151 14.707383 8.451161 10.022797 32 H 2.775305 2.360469 6.080006 3.304452 4.075757 33 H 3.334618 3.904132 7.419231 2.568588 2.075250 34 H 3.345907 2.317156 6.386586 3.352810 2.059628 35 H 4.387932 4.966735 6.945270 2.534297 5.202383 36 H 4.787614 3.925370 5.467884 3.116184 5.151501 37 H 3.827571 4.629692 7.092738 3.850181 5.928581 38 H 5.212952 4.584243 6.350784 0.972465 2.488919 39 H 6.458362 4.491678 4.493329 2.328563 3.847893 40 H 6.948927 2.570449 2.608362 5.836198 5.085218 41 H 8.352752 5.191101 2.597614 4.752797 5.392159 42 H 5.822803 3.152401 5.825079 4.845596 2.128041 43 H 2.452462 6.815580 11.105594 6.150850 6.683284 44 H 8.043911 6.190498 6.756423 4.633805 3.130097 45 H 4.439356 8.714703 12.667051 7.041143 8.081346 46 H 4.898134 7.387230 10.111247 3.882070 5.891287 47 H 6.780326 10.858665 14.518046 8.493224 9.731044 48 H 7.108236 9.845361 12.366725 6.148175 8.025913 6 7 8 9 10 6 N 0.000000 7 N 5.130200 0.000000 8 N 6.979862 2.254800 0.000000 9 N 7.612526 10.697621 12.767555 0.000000 10 C 3.203325 2.980938 4.424060 10.334117 0.000000 11 C 2.491409 4.471367 5.864625 10.046104 1.558379 12 C 3.550893 2.430184 3.603345 10.352903 1.548996 13 C 4.652130 3.361867 4.203260 11.780112 1.536037 14 C 3.034508 5.407022 6.926091 10.127845 2.553808 15 C 1.297412 4.929552 6.487559 8.869534 2.546973 16 C 5.509440 4.205280 4.389344 12.885673 2.574316 17 C 5.475696 3.644495 4.510102 12.167474 2.548398 18 C 1.379280 6.026974 7.802357 6.864839 4.411133 19 C 6.842317 5.099507 4.859788 14.184073 3.864225 20 C 6.815211 4.634873 4.968069 13.523718 3.842647 21 C 6.048913 2.199934 1.323592 12.300437 3.533909 22 C 2.314152 6.502279 7.984871 7.766183 4.791639 23 C 7.380611 5.253432 5.111334 14.449550 4.328439 24 C 2.458194 6.738525 8.669360 5.389346 5.515867 25 C 6.440595 1.321886 1.355359 11.802408 4.085025 26 C 3.736014 7.974092 9.820868 4.831785 6.818718 27 C 2.841275 6.461576 8.565953 4.832363 5.546690 28 C 4.873812 8.820737 10.747248 3.509321 7.911938 29 C 4.223876 7.475271 9.609372 3.509806 6.840846 30 C 5.069603 8.599270 10.651705 2.595181 7.922392 31 C 6.470750 9.730216 11.798291 1.159990 9.243867 32 H 3.327940 4.961094 5.978706 10.940099 2.140779 33 H 2.963430 2.720344 4.198946 9.367616 2.164663 34 H 3.990533 3.305011 3.917096 10.997068 2.197729 35 H 2.808307 5.334503 7.110447 9.347003 2.829893 36 H 4.068556 5.512304 6.830484 11.091500 2.771281 37 H 3.275044 6.411622 7.883644 10.194427 3.500352 38 H 3.769281 1.992709 4.082582 9.652326 1.934924 39 H 5.246850 3.540250 4.826721 11.463725 2.713360 40 H 7.577846 5.922276 5.387336 15.027100 4.725781 41 H 7.554694 5.218435 5.569644 13.929743 4.711382 42 H 6.374801 3.227741 2.152807 12.896460 3.924944 43 H 3.356706 7.350396 8.732255 7.730814 5.807800 44 H 7.161865 2.101101 2.150378 12.001118 4.923959 45 H 4.091007 8.430742 10.130943 5.633759 7.125981 46 H 2.472324 5.646513 7.817364 5.650043 4.743990 47 H 5.836490 9.801775 11.668836 3.492021 8.899845 48 H 4.856293 7.559758 9.748118 3.492521 7.153818 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528223 0.000000 14 C 1.532140 3.910869 3.075598 0.000000 15 C 1.507521 2.900490 3.870882 2.495283 0.000000 16 C 3.167047 3.088359 1.393887 3.838209 4.492069 17 C 3.566957 3.638554 1.394847 3.628176 4.912570 18 C 3.672774 4.411370 5.890096 4.293256 2.217667 19 C 4.447830 4.387818 2.448940 4.861246 5.831794 20 C 4.744535 4.798096 2.438510 4.689345 6.168513 21 C 4.829737 2.528402 3.456370 6.032846 5.413938 22 C 3.915464 4.550943 6.181931 4.770539 2.436321 23 C 5.075481 5.073379 2.792502 5.193765 6.529324 24 C 4.940980 5.523133 7.020982 5.352682 3.585935 25 C 5.612393 3.475132 4.082717 6.531257 6.171737 26 C 6.160039 6.702653 8.326464 6.588471 4.722509 27 C 5.225780 5.709756 7.008742 5.442060 4.126387 28 C 7.353892 7.816238 9.424181 7.674013 5.972476 29 C 6.587161 6.980091 8.277205 6.709934 5.511083 30 C 7.538243 7.937829 9.403594 7.727624 6.302780 31 C 8.918949 9.261442 10.705319 9.041624 7.719889 32 H 1.093373 2.820525 2.635029 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184080 2.624485 34 H 2.746386 1.088996 2.863282 4.224671 3.072185 35 H 2.167524 4.191357 3.541635 1.090540 2.755534 36 H 2.171110 4.245545 2.704471 1.092564 3.447494 37 H 2.163683 4.706011 4.018136 1.092475 2.726297 38 H 3.224457 2.424210 2.713717 3.780616 3.754825 39 H 3.754474 3.880303 2.130390 3.633510 4.938751 40 H 5.160774 5.067977 3.424295 5.641883 6.474511 41 H 5.625568 5.706121 3.422494 5.392032 7.024177 42 H 4.987893 2.864176 3.752740 6.272062 5.568967 43 H 4.950324 5.421568 7.181495 5.813793 3.495962 44 H 6.467539 4.458241 4.880698 7.254563 7.021166 45 H 6.338580 6.920425 8.607292 6.861687 4.845988 46 H 4.582737 5.062549 6.147617 4.727538 3.726323 47 H 8.289240 8.741996 10.415479 8.629903 6.866074 48 H 7.054311 7.379586 8.512983 7.064473 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630500 6.796653 0.000000 19 C 1.383863 2.783039 7.992242 0.000000 20 C 2.756205 1.390715 8.135512 2.424625 0.000000 21 C 3.512019 4.146739 6.838811 4.231506 4.779831 22 C 6.655489 7.280578 1.367523 8.010898 8.550741 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900461 7.769710 1.475712 9.253985 9.142552 25 C 4.684208 4.172520 7.311526 5.295695 4.835359 26 C 9.124040 9.134246 2.510026 10.489319 10.501493 27 C 8.073584 7.529093 2.484007 9.380063 8.907225 28 C 10.313298 10.122980 3.780484 11.671273 11.503096 29 C 9.392352 8.694614 3.763632 10.680613 10.061097 30 C 10.434855 9.928075 4.269693 11.759587 11.305318 31 C 11.782579 11.147447 5.704861 13.092296 12.514228 32 H 2.751666 3.850946 4.310081 3.981710 4.821163 33 H 4.138223 4.472346 3.619470 5.461280 5.724320 34 H 2.923707 4.160190 4.698449 4.202712 5.157793 35 H 4.564609 3.834068 4.109976 5.586500 4.990251 36 H 3.376041 3.006296 5.356500 4.162982 3.855162 37 H 4.557569 4.631624 4.321697 5.525997 5.585395 38 H 3.997469 2.872512 4.912981 5.045491 4.186855 39 H 3.350781 1.082977 6.587294 3.865980 2.145394 40 H 2.151584 3.865424 8.647366 1.082440 3.409943 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413235 4.633334 7.090277 4.059820 5.146824 43 H 7.572766 8.317649 2.212349 8.917910 9.574971 44 H 5.568682 4.711558 8.037498 6.063688 5.265593 45 H 9.261986 9.535340 2.740331 10.627871 10.875428 46 H 7.296599 6.558267 2.673216 8.560918 7.928046 47 H 11.252678 11.157998 4.654811 12.618307 12.535829 48 H 9.717669 8.765321 4.630806 10.952084 10.099493 21 22 23 24 25 21 C 0.000000 22 C 6.887660 0.000000 23 C 4.793447 8.844208 0.000000 24 C 7.842686 2.537909 9.783347 0.000000 25 C 2.091263 7.715991 5.337614 8.015530 0.000000 26 C 8.968344 3.031605 11.090589 1.400527 9.218744 27 C 7.911527 3.763485 9.721500 1.400276 7.722554 28 C 9.998745 4.411698 12.189114 2.421695 10.037684 29 C 9.059262 4.946481 10.951836 2.422008 8.677738 30 C 10.040651 5.207964 12.127605 2.794166 9.793320 31 C 11.272619 6.619176 13.399296 4.229356 10.873863 32 H 4.832710 4.221127 4.846491 5.693969 5.970457 33 H 3.238993 3.841485 6.110582 4.617083 3.884519 34 H 2.644549 4.518948 5.146549 5.956955 4.136226 35 H 6.343375 4.880549 5.735457 4.918463 6.513519 36 H 6.019922 5.791783 4.337650 6.413281 6.495692 37 H 6.910558 4.657055 5.955719 5.393457 7.551911 38 H 3.704740 5.656209 5.087456 5.588547 3.184608 39 H 4.596137 7.261508 3.369174 7.389675 4.183251 40 H 4.721924 8.516114 2.161383 9.973625 6.026172 41 H 5.584341 9.420552 2.144243 9.811919 5.309286 42 H 1.080325 6.935350 4.875540 8.213280 3.150623 43 H 7.626668 1.079884 9.814451 2.942688 8.520568 44 H 3.135518 8.553123 5.900919 8.605647 1.080409 45 H 9.184061 2.744604 11.344265 2.162193 9.659231 46 H 7.221755 4.025476 8.807196 2.146568 6.913641 47 H 10.898892 5.074870 13.184650 3.404355 11.000228 48 H 9.326630 5.884774 11.093078 3.404982 8.707158 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803862 6.149263 8.073752 7.527731 8.391017 33 H 5.757238 4.827878 6.831820 6.066440 6.965080 34 H 7.023120 6.362174 8.230355 7.672240 8.516987 35 H 6.212291 4.762099 7.163631 5.942662 7.048659 36 H 7.669796 6.422906 8.738828 7.661574 8.736421 37 H 6.492550 5.654592 7.606977 6.901222 7.786393 38 H 6.948022 5.177592 7.789641 6.253897 7.489190 39 H 8.782711 6.971051 9.663695 8.043909 9.336449 40 H 11.150947 10.207270 12.381633 11.535076 12.558640 41 H 11.193662 9.449164 12.122509 10.524417 11.819331 42 H 9.270606 8.448140 10.383201 9.653495 10.557811 43 H 2.929503 4.299341 4.257940 5.300048 5.282926 44 H 9.812610 8.162135 10.524267 8.998210 10.153033 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279449 3.311499 0.000000 34 H 9.881282 2.593543 1.778255 0.000000 35 H 8.298005 3.058455 4.283617 4.731034 0.000000 36 H 10.024114 2.492618 4.743878 4.530637 1.775885 37 H 9.105293 2.474385 4.898079 4.856639 1.774421 38 H 8.656180 4.034877 2.572568 3.479096 3.481421 39 H 10.486853 4.306812 4.508513 4.617311 3.519989 40 H 13.918061 4.511804 6.141407 4.678100 6.462061 41 H 12.964684 5.797136 6.571476 6.157619 5.546161 42 H 11.838022 4.756406 3.632108 2.540627 6.742256 43 H 6.622848 5.156465 4.671863 5.293199 5.938651 44 H 11.138398 6.907500 4.774782 5.187891 7.120397 45 H 4.583638 6.828265 6.011957 7.076032 6.644586 46 H 4.597385 5.589704 4.282872 5.827207 3.960480 47 H 2.675786 8.947620 7.746406 9.088385 8.163723 48 H 2.675810 8.059882 6.517186 8.175307 6.187953 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979978 4.815647 0.000000 39 H 3.152201 4.691204 2.393731 0.000000 40 H 4.970876 6.179646 6.022946 4.948343 0.000000 41 H 4.520046 6.286694 4.733830 2.493972 4.298048 42 H 6.245997 7.042914 4.522099 5.254197 4.318602 43 H 6.830372 5.623674 6.644696 8.319344 9.355848 44 H 7.183405 8.308056 3.708462 4.557872 6.825081 45 H 7.949741 6.655241 7.499997 9.294442 11.201735 46 H 5.631364 5.100088 4.219019 5.944180 9.440428 47 H 9.706780 8.492959 8.835912 10.724540 13.291409 48 H 7.931958 7.348910 6.309277 8.009166 11.863830 41 42 43 44 45 41 H 0.000000 42 H 6.042047 0.000000 43 H 10.463756 7.606392 0.000000 44 H 5.539893 4.166540 9.360684 0.000000 45 H 11.637185 9.364417 2.295305 10.334823 0.000000 46 H 8.426019 7.827619 4.765948 7.323151 4.294904 47 H 13.175535 11.236748 4.714733 11.497062 2.454855 48 H 10.459979 10.014441 6.315980 8.904419 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833760 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9419977988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8998804871 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.55D-15 for 3170. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3449 3289. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3170. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3610 233. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000548 -0.000003450 -0.000002255 2 9 0.000000404 -0.000002271 -0.000000360 3 9 -0.000000396 0.000001984 0.000000415 4 8 -0.000000269 0.000001697 0.000000659 5 7 -0.000000008 -0.000000882 0.000003085 6 7 -0.000000002 -0.000000431 -0.000001605 7 7 0.000000009 0.000000500 0.000004185 8 7 0.000000251 -0.000000650 0.000005709 9 7 -0.000000366 0.000001921 -0.000000575 10 6 -0.000000030 0.000000187 0.000000143 11 6 0.000000020 -0.000000395 -0.000001753 12 6 0.000000337 -0.000001336 0.000001458 13 6 -0.000000138 0.000000648 0.000000433 14 6 -0.000000279 0.000001181 -0.000003001 15 6 0.000000213 -0.000001208 -0.000001928 16 6 0.000000245 -0.000000508 -0.000000149 17 6 -0.000000447 0.000002406 0.000000518 18 6 0.000000315 -0.000001507 -0.000001736 19 6 -0.000000092 -0.000000177 -0.000000049 20 6 -0.000000425 0.000002884 0.000000624 21 6 0.000000487 -0.000001683 0.000004211 22 6 0.000000479 -0.000003225 -0.000002191 23 6 -0.000000204 0.000001562 0.000000512 24 6 0.000000086 -0.000000792 -0.000001556 25 6 0.000000072 0.000000538 0.000005493 26 6 0.000000203 -0.000001761 -0.000002027 27 6 -0.000000157 0.000000868 -0.000000740 28 6 0.000000204 -0.000001044 -0.000001827 29 6 -0.000000333 0.000001618 -0.000000596 30 6 -0.000000200 0.000000570 -0.000000966 31 6 -0.000000143 0.000001356 -0.000000752 32 1 0.000000167 -0.000001384 -0.000002154 33 1 0.000000275 -0.000001461 0.000001628 34 1 0.000000443 -0.000002570 0.000001097 35 1 -0.000000430 0.000002161 -0.000002729 36 1 -0.000000367 0.000001723 -0.000003042 37 1 -0.000000198 0.000000696 -0.000004428 38 1 -0.000000231 0.000001789 0.000001923 39 1 -0.000000625 0.000003336 0.000000780 40 1 0.000000218 -0.000001152 -0.000000173 41 1 -0.000000700 0.000004187 0.000000947 42 1 0.000000556 -0.000002859 0.000003709 43 1 0.000000714 -0.000004337 -0.000002306 44 1 -0.000000163 0.000001626 0.000006545 45 1 0.000000485 -0.000003100 -0.000002609 46 1 -0.000000297 0.000001671 -0.000000454 47 1 0.000000272 -0.000001851 -0.000002143 48 1 -0.000000503 0.000002926 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006545 RMS 0.000001803 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 0.000000041 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= -3.73D-11 DEPred=-4.11D-11 R= 9.06D-01 Trust test= 9.06D-01 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00183 0.00317 0.00403 0.00504 0.00635 Eigenvalues --- 0.00861 0.00958 0.01171 0.01485 0.01507 Eigenvalues --- 0.01722 0.01878 0.01965 0.02099 0.02106 Eigenvalues --- 0.02150 0.02164 0.02182 0.02197 0.02209 Eigenvalues --- 0.02212 0.02222 0.02232 0.02248 0.02261 Eigenvalues --- 0.02273 0.02284 0.02291 0.02323 0.02475 Eigenvalues --- 0.02516 0.02690 0.02945 0.03545 0.03937 Eigenvalues --- 0.04981 0.05243 0.05297 0.05577 0.05613 Eigenvalues --- 0.05698 0.06046 0.06478 0.06553 0.07014 Eigenvalues --- 0.07775 0.08356 0.08425 0.09317 0.12351 Eigenvalues --- 0.14613 0.15269 0.15449 0.15925 0.15983 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16009 Eigenvalues --- 0.16031 0.16099 0.16169 0.16458 0.17145 Eigenvalues --- 0.17599 0.19447 0.20761 0.21990 0.22212 Eigenvalues --- 0.22864 0.23134 0.23278 0.23953 0.24112 Eigenvalues --- 0.24212 0.24730 0.24850 0.25025 0.25263 Eigenvalues --- 0.25489 0.25872 0.26367 0.26708 0.27474 Eigenvalues --- 0.28803 0.29233 0.29894 0.30817 0.32036 Eigenvalues --- 0.32566 0.32718 0.34068 0.34515 0.34525 Eigenvalues --- 0.34598 0.34644 0.34766 0.34952 0.35102 Eigenvalues --- 0.35458 0.35491 0.35571 0.35610 0.35667 Eigenvalues --- 0.35750 0.35803 0.36056 0.36072 0.36316 Eigenvalues --- 0.36578 0.40607 0.41582 0.42130 0.42624 Eigenvalues --- 0.42896 0.43584 0.44234 0.45972 0.46431 Eigenvalues --- 0.46649 0.46838 0.47559 0.47818 0.47980 Eigenvalues --- 0.48154 0.49161 0.49991 0.50353 0.52058 Eigenvalues --- 0.52534 0.53598 0.55355 0.56420 0.61403 Eigenvalues --- 0.64135 0.65778 1.28996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.75208548D-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: 0.56419 0.43581 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002536 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 -0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 -0.00000 0.00000 0.00000 2.53429 R5 2.65830 -0.00000 -0.00000 0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 0.00000 2.45175 R11 2.60646 0.00000 -0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 -0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 -0.00000 0.00000 -0.00000 2.94491 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 2.84880 0.00000 -0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 -0.00000 0.00000 0.00000 2.06618 R22 2.06291 -0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 -0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 -0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 -0.00000 -0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 -0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 -0.00000 0.00000 2.64436 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 -0.00000 -0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 -0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 -0.00000 0.00000 0.00000 1.91104 A5 2.26772 0.00000 -0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 -0.00000 0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 0.00000 1.79218 A8 1.79123 -0.00000 -0.00000 0.00000 0.00000 1.79123 A9 1.87558 -0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90167 -0.00000 -0.00000 0.00000 0.00000 1.90167 A11 1.92928 0.00000 0.00000 -0.00000 0.00000 1.92928 A12 1.92497 0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91077 -0.00000 -0.00000 0.00000 -0.00000 1.91077 A14 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 -0.00000 0.00000 0.00000 1.85604 A18 1.92595 -0.00000 -0.00000 0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 0.00000 1.87429 A21 1.93205 -0.00000 -0.00000 0.00000 -0.00000 1.93205 A22 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 0.00000 -0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 0.00000 -0.00000 0.00000 0.00000 1.90042 A25 1.94867 0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 -0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 -0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 -0.00000 0.00000 2.10705 A29 2.03143 -0.00000 -0.00000 0.00000 -0.00000 2.03143 A30 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 0.00000 -0.00000 0.00000 0.00000 1.91847 A33 1.90018 -0.00000 -0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 -0.00000 -0.00000 -0.00000 1.89217 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.931814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763099 -1.701510 2.596168 2 9 0 -3.549692 -0.999421 1.766641 3 9 0 -6.991893 -0.956781 -1.398839 4 8 0 -0.814837 0.236356 -1.265758 5 7 0 -2.119020 2.019100 0.700634 6 7 0 1.555726 -1.052756 0.249883 7 7 0 -1.848823 2.725730 -0.421650 8 7 0 -3.658592 3.572137 0.623557 9 7 0 8.633001 0.990600 -1.670386 10 6 0 -1.514118 -0.222422 -0.134663 11 6 0 -0.878741 -1.580940 0.288739 12 6 0 -1.367024 0.817478 1.003915 13 6 0 -2.998757 -0.433019 -0.467687 14 6 0 -0.818930 -2.561891 -0.886680 15 6 0 0.489454 -1.408520 0.897781 16 6 0 -3.943049 -0.805874 0.487411 17 6 0 -3.470914 -0.247671 -1.767038 18 6 0 2.658961 -0.984346 1.074871 19 6 0 -5.286157 -0.988154 0.208281 20 6 0 -4.810084 -0.419953 -2.100248 21 6 0 -3.203590 2.529747 1.300531 22 6 0 2.417505 -1.300514 2.383250 23 6 0 -5.695428 -0.787290 -1.100559 24 6 0 3.953998 -0.573999 0.498484 25 6 0 -2.799152 3.644565 -0.421965 26 6 0 5.152196 -0.726565 1.207371 27 6 0 3.990388 -0.016991 -0.785725 28 6 0 6.357602 -0.323793 0.655612 29 6 0 5.190402 0.387284 -1.349044 30 6 0 6.379631 0.236261 -0.627190 31 6 0 7.625813 0.653161 -1.204250 32 1 0 -1.530272 -1.997728 1.061564 33 1 0 -0.312850 1.081527 1.107288 34 1 0 -1.734962 0.429354 1.952543 35 1 0 -0.160244 -2.178861 -1.666871 36 1 0 -1.815061 -2.714631 -1.308687 37 1 0 -0.436412 -3.527133 -0.546844 38 1 0 -1.012598 1.183188 -1.366196 39 1 0 -2.758080 0.032979 -2.532507 40 1 0 -5.983072 -1.274444 0.985470 41 1 0 -5.163999 -0.273637 -3.113398 42 1 0 -3.612909 2.120621 2.212768 43 1 0 3.102414 -1.307348 3.218117 44 1 0 -2.866816 4.390544 -1.200567 45 1 0 5.152731 -1.174244 2.194898 46 1 0 3.064082 0.097110 -1.336024 47 1 0 7.280629 -0.446707 1.210490 48 1 0 5.210043 0.820218 -2.342715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447608 0.000000 3 F 8.755262 4.676626 0.000000 4 O 4.599965 4.266382 6.292640 0.000000 5 N 5.073717 3.506374 6.083465 2.957325 0.000000 6 N 2.560116 5.326227 8.705705 3.094922 4.810742 7 N 5.960690 4.643094 6.400544 2.824647 1.353460 8 N 7.159183 4.713559 5.975958 4.773247 2.188183 9 N 9.348064 12.813718 15.748123 9.486530 11.058278 10 C 3.851086 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107465 6.372450 2.392301 3.829913 12 C 3.663059 2.940563 6.368703 2.407079 1.449611 13 C 5.014763 2.369928 4.133583 2.419605 2.855135 14 C 3.920881 4.115640 6.398762 2.823810 5.019490 15 C 1.745062 4.151744 7.838947 3.014580 4.311796 16 C 5.234201 1.352264 3.588337 3.734376 3.369425 17 C 6.251247 3.613616 3.610499 2.745962 3.613208 18 C 2.534357 6.247091 9.962881 4.363018 5.655957 19 C 6.542506 2.333222 2.343790 4.864660 4.395082 20 C 7.399939 4.108187 2.353817 4.133898 4.586474 21 C 5.942797 3.576600 5.813236 4.189466 1.340495 22 C 1.715573 6.006522 10.146877 5.111287 5.867802 23 C 7.497611 3.587480 1.341089 4.989520 4.889869 24 C 3.981632 7.621979 11.115704 5.148884 6.606555 25 C 7.097837 5.188440 6.301250 4.033037 2.089245 26 C 4.705682 8.724109 12.422730 6.530625 7.788841 27 C 4.968923 8.020757 11.039457 4.835783 6.609069 28 C 6.079665 9.992264 13.521482 7.446429 8.794561 29 C 6.287191 9.381881 12.256317 6.007713 7.764771 30 C 6.759469 10.288284 13.446801 7.222751 8.784572 31 C 8.190512 11.681144 14.707383 8.451159 10.022782 32 H 2.775304 2.360467 6.080004 3.304452 4.075758 33 H 3.334625 3.904131 7.419231 2.568589 2.075250 34 H 3.345915 2.317153 6.386583 3.352810 2.059628 35 H 4.387930 4.966734 6.945269 2.534296 5.202381 36 H 4.787611 3.925370 5.467884 3.116186 5.151502 37 H 3.827565 4.629693 7.092739 3.850181 5.928581 38 H 5.212956 4.584244 6.350787 0.972465 2.488917 39 H 6.458364 4.491678 4.493329 2.328564 3.847892 40 H 6.948926 2.570448 2.608363 5.836198 5.085220 41 H 8.352752 5.191101 2.597613 4.752797 5.392159 42 H 5.822811 3.152409 5.825087 4.845597 2.128041 43 H 2.452463 6.815579 11.105594 6.150854 6.683289 44 H 8.043917 6.190505 6.756438 4.633805 3.130097 45 H 4.439358 8.714708 12.667049 7.041150 8.081376 46 H 4.898131 7.387213 10.111245 3.882053 5.891228 47 H 6.780327 10.858667 14.518046 8.493229 9.731062 48 H 7.108234 9.845346 12.366724 6.148163 8.025862 6 7 8 9 10 6 N 0.000000 7 N 5.130192 0.000000 8 N 6.979855 2.254800 0.000000 9 N 7.612527 10.697601 12.767528 0.000000 10 C 3.203322 2.980938 4.424064 10.334113 0.000000 11 C 2.491409 4.471366 5.864629 10.046105 1.558379 12 C 3.550889 2.430184 3.603346 10.352892 1.548996 13 C 4.652129 3.361869 4.203268 11.780110 1.536037 14 C 3.034511 5.407021 6.926095 10.127852 2.553808 15 C 1.297412 4.929550 6.487559 8.869534 2.546973 16 C 5.509438 4.205283 4.389354 12.885669 2.574316 17 C 5.475696 3.644497 4.510110 12.167474 2.548398 18 C 1.379280 6.026970 7.802352 6.864838 4.411133 19 C 6.842315 5.099511 4.859802 14.184070 3.864225 20 C 6.815211 4.634876 4.968081 13.523719 3.842647 21 C 6.048908 2.199934 1.323592 12.300416 3.533911 22 C 2.314152 6.502281 7.984873 7.766181 4.791641 23 C 7.380610 5.253437 5.111348 14.449550 4.328439 24 C 2.458194 6.738515 8.669349 5.389345 5.515865 25 C 6.440588 1.321886 1.355359 11.802382 4.085026 26 C 3.736011 7.974103 9.820879 4.831785 6.818721 27 C 2.841279 6.461536 8.565909 4.832362 5.546680 28 C 4.873809 8.820743 10.747253 3.509321 7.911940 29 C 4.223879 7.475232 9.609326 3.509806 6.840837 30 C 5.069603 8.599254 10.651683 2.595181 7.922389 31 C 6.470750 9.730198 11.798267 1.159990 9.243863 32 H 3.327940 4.961094 5.978711 10.940100 2.140779 33 H 2.963424 2.720344 4.198943 9.367603 2.164664 34 H 3.990530 3.305011 3.917096 10.997058 2.197729 35 H 2.808311 5.334500 7.110448 9.347013 2.829892 36 H 4.068559 5.512305 6.830492 11.091509 2.771282 37 H 3.275046 6.411621 7.883649 10.194436 3.500352 38 H 3.769277 1.992706 4.082582 9.652317 1.934924 39 H 5.246850 3.540251 4.826727 11.463726 2.713360 40 H 7.577844 5.922280 5.387350 15.027096 4.725781 41 H 7.554694 5.218439 5.569655 13.929745 4.711382 42 H 6.374797 3.227741 2.152807 12.896440 3.924947 43 H 3.356706 7.350399 8.732257 7.730810 5.807802 44 H 7.161857 2.101101 2.150378 12.001090 4.923961 45 H 4.091001 8.430770 10.130975 5.633760 7.125987 46 H 2.472333 5.646447 7.817296 5.650043 4.743973 47 H 5.836487 9.801793 11.668854 3.492021 8.899849 48 H 4.856297 7.559699 9.748051 3.492521 7.153805 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075598 0.000000 15 C 1.507521 2.900490 3.870882 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838209 4.492068 17 C 3.566957 3.638554 1.394847 3.628176 4.912570 18 C 3.672774 4.411368 5.890096 4.293257 2.217667 19 C 4.447829 4.387818 2.448940 4.861245 5.831792 20 C 4.744534 4.798096 2.438510 4.689345 6.168513 21 C 4.829740 2.528403 3.456375 6.032850 5.413938 22 C 3.915463 4.550947 6.181932 4.770537 2.436321 23 C 5.075480 5.073379 2.792502 5.193764 6.529323 24 C 4.940981 5.523128 7.020980 5.352685 3.585935 25 C 5.612395 3.475132 4.082722 6.531259 6.171736 26 C 6.160036 6.702663 8.326465 6.588461 4.722507 27 C 5.225785 5.709729 7.008736 5.442081 4.126389 28 C 7.353889 7.816244 9.424182 7.674006 5.972474 29 C 6.587165 6.980066 8.277199 6.709954 5.511085 30 C 7.538243 7.937820 9.403592 7.727630 6.302779 31 C 8.918950 9.261432 10.705317 9.041631 7.719889 32 H 1.093373 2.820525 2.635028 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184079 2.624484 34 H 2.746386 1.088996 2.863280 4.224671 3.072186 35 H 2.167524 4.191356 3.541633 1.090540 2.755535 36 H 2.171110 4.245545 2.704472 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424209 2.713719 3.780616 3.754824 39 H 3.754474 3.880303 2.130390 3.633510 4.938752 40 H 5.160772 5.067976 3.424295 5.641882 6.474509 41 H 5.625568 5.706121 3.422494 5.392032 7.024176 42 H 4.987897 2.864176 3.752745 6.272066 5.568968 43 H 4.950324 5.421573 7.181496 5.813792 3.495962 44 H 6.467541 4.458241 4.880704 7.254565 7.021165 45 H 6.338573 6.920448 8.607296 6.861664 4.845983 46 H 4.582746 5.062504 6.147607 4.727576 3.726328 47 H 8.289236 8.742011 10.415481 8.629889 6.866071 48 H 7.054318 7.379549 8.512974 7.064504 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630498 6.796654 0.000000 19 C 1.383864 2.783039 7.992240 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512026 4.146744 6.838807 4.231515 4.779837 22 C 6.655488 7.280580 1.367523 8.010897 8.550742 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900458 7.769710 1.475712 9.253983 9.142552 25 C 4.684216 4.172528 7.311521 5.295705 4.835368 26 C 9.124041 9.134247 2.510025 10.489319 10.501494 27 C 8.073576 7.529091 2.484006 9.380058 8.907225 28 C 10.313298 10.122982 3.780483 11.671273 11.503096 29 C 9.392345 8.694612 3.763632 10.680608 10.061097 30 C 10.434851 9.928075 4.269693 11.759584 11.305319 31 C 11.782575 11.147447 5.704861 13.092293 12.514229 32 H 2.751665 3.850945 4.310081 3.981708 4.821161 33 H 4.138222 4.472346 3.619467 5.461280 5.724320 34 H 2.923704 4.160189 4.698449 4.202709 5.157791 35 H 4.564608 3.834066 4.109979 5.586499 4.990249 36 H 3.376041 3.006298 5.356501 4.162982 3.855163 37 H 4.557570 4.631625 4.321696 5.525998 5.585395 38 H 3.997471 2.872515 4.912979 5.045494 4.186859 39 H 3.350781 1.082977 6.587295 3.865981 2.145394 40 H 2.151584 3.865424 8.647363 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413242 4.633338 7.090274 4.059829 5.146829 43 H 7.572766 8.317651 2.212348 8.917910 9.574972 44 H 5.568690 4.711566 8.037492 6.063699 5.265604 45 H 9.261988 9.535341 2.740330 10.627872 10.875427 46 H 7.296587 6.558263 2.673216 8.560909 7.928044 47 H 11.252680 11.158000 4.654811 12.618308 12.535831 48 H 9.717658 8.765318 4.630805 10.952077 10.099493 21 22 23 24 25 21 C 0.000000 22 C 6.887662 0.000000 23 C 4.793456 8.844207 0.000000 24 C 7.842677 2.537908 9.783346 0.000000 25 C 2.091263 7.715993 5.337625 8.015519 0.000000 26 C 8.968356 3.031607 11.090589 1.400527 9.218755 27 C 7.911489 3.763481 9.721497 1.400276 7.722510 28 C 9.998751 4.411699 12.189114 2.421695 10.037688 29 C 9.059222 4.946477 10.951834 2.422007 8.677692 30 C 10.040633 5.207962 12.127604 2.794165 9.793299 31 C 11.272599 6.619175 13.399296 4.229356 10.873839 32 H 4.832714 4.221126 4.846489 5.693969 5.970459 33 H 3.238992 3.841488 6.110582 4.617076 3.884518 34 H 2.644549 4.518953 5.146546 5.956951 4.136226 35 H 6.343376 4.880549 5.735455 4.918468 6.513518 36 H 6.019927 5.791782 4.337650 6.413284 6.495697 37 H 6.910562 4.657051 5.955719 5.393460 7.551913 38 H 3.704740 5.656211 5.087459 5.588543 3.184608 39 H 4.596140 7.261511 3.369174 7.389676 4.183256 40 H 4.721933 8.516112 2.161383 9.973622 6.026183 41 H 5.584347 9.420553 2.144243 9.811920 5.309296 42 H 1.080325 6.935353 4.875548 8.213271 3.150623 43 H 7.626672 1.079884 9.814451 2.942686 8.520570 44 H 3.135518 8.553124 5.900932 8.605635 1.080409 45 H 9.184092 2.744610 11.344264 2.162193 9.659262 46 H 7.221694 4.025470 8.807192 2.146568 6.913570 47 H 10.898910 5.074872 13.184650 3.404355 11.000246 48 H 9.326572 5.884770 11.093076 3.404982 8.707090 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803859 6.149267 8.073749 7.527734 8.391017 33 H 5.757251 4.827845 6.831827 6.066409 6.965069 34 H 7.023131 6.362151 8.230362 7.672218 8.516979 35 H 6.212281 4.762126 7.163625 5.942687 7.048667 36 H 7.669786 6.422927 8.738822 7.661594 8.736428 37 H 6.492533 5.654619 7.606965 6.901248 7.786400 38 H 6.948028 5.177571 7.789644 6.253877 7.489182 39 H 8.782713 6.971051 9.663697 8.043910 9.336451 40 H 11.150946 10.207263 12.381631 11.535070 12.558636 41 H 11.193662 9.449166 12.122510 10.524419 11.819333 42 H 9.270618 8.448104 10.383207 9.653458 10.557795 43 H 2.929507 4.299333 4.257942 5.300041 5.282922 44 H 9.812621 8.162089 10.524270 8.998162 10.153010 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279437 3.311498 0.000000 34 H 9.881273 2.593543 1.778255 0.000000 35 H 8.298015 3.058455 4.283617 4.731033 0.000000 36 H 10.024123 2.492618 4.743878 4.530637 1.775885 37 H 9.105301 2.474386 4.898078 4.856640 1.774421 38 H 8.656172 4.034877 2.572568 3.479095 3.481420 39 H 10.486855 4.306812 4.508515 4.617310 3.519988 40 H 13.918057 4.511802 6.141406 4.678097 6.462060 41 H 12.964687 5.797134 6.571477 6.157617 5.546160 42 H 11.838004 4.756411 3.632106 2.540627 6.742258 43 H 6.622844 5.156465 4.671867 5.293205 5.938651 44 H 11.138372 6.907503 4.774781 5.187892 7.120397 45 H 4.583639 6.828258 6.011986 7.076057 6.644563 46 H 4.597385 5.589711 4.282816 5.827167 3.960528 47 H 2.675785 8.947616 7.746423 9.088400 8.163709 48 H 2.675810 8.059887 6.517142 8.175274 6.187989 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979980 4.815646 0.000000 39 H 3.152202 4.691204 2.393735 0.000000 40 H 4.970876 6.179647 6.022948 4.948343 0.000000 41 H 4.520047 6.286694 4.733834 2.493972 4.298048 42 H 6.246003 7.042920 4.522099 5.254200 4.318611 43 H 6.830370 5.623670 6.644698 8.319347 9.355846 44 H 7.183410 8.308058 3.708462 4.557878 6.825093 45 H 7.949719 6.655205 7.500011 9.294443 11.201735 46 H 5.631400 5.100137 4.218981 5.944178 9.440418 47 H 9.706766 8.492936 8.835921 10.724542 13.291409 48 H 7.931989 7.348950 6.309247 8.009166 11.863821 41 42 43 44 45 41 H 0.000000 42 H 6.042052 0.000000 43 H 10.463758 7.606396 0.000000 44 H 5.539906 4.166540 9.360686 0.000000 45 H 11.637183 9.364449 2.295320 10.334853 0.000000 46 H 8.426021 7.827562 4.765938 7.323078 4.294904 47 H 13.175536 11.236766 4.714738 11.497080 2.454856 48 H 10.459982 10.014387 6.315971 8.904346 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833756 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9419762131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8998589179 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.11D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2320 2109. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2900 1143. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000578 -0.000003452 -0.000002295 2 9 0.000000396 -0.000002264 -0.000000358 3 9 -0.000000305 0.000001999 0.000000467 4 8 -0.000000265 0.000001631 0.000000648 5 7 0.000000188 -0.000000962 0.000003293 6 7 -0.000000084 -0.000000423 -0.000001649 7 7 0.000000112 0.000000656 0.000004044 8 7 0.000000265 -0.000000863 0.000005656 9 7 -0.000000203 0.000001960 -0.000000623 10 6 -0.000000013 0.000000178 0.000000133 11 6 0.000000019 -0.000000386 -0.000001755 12 6 0.000000311 -0.000001378 0.000001530 13 6 -0.000000083 0.000000691 0.000000196 14 6 -0.000000257 0.000001155 -0.000003068 15 6 0.000000267 -0.000001205 -0.000001883 16 6 0.000000038 -0.000000580 -0.000000047 17 6 -0.000000386 0.000002393 0.000000604 18 6 0.000000129 -0.000001539 -0.000001812 19 6 0.000000062 -0.000000173 0.000000052 20 6 -0.000000500 0.000002864 0.000000678 21 6 0.000000284 -0.000001509 0.000004165 22 6 0.000000494 -0.000003257 -0.000002016 23 6 -0.000000302 0.000001570 0.000000347 24 6 0.000000141 -0.000000780 -0.000001513 25 6 -0.000000069 0.000000608 0.000005595 26 6 0.000000405 -0.000001725 -0.000001925 27 6 -0.000000162 0.000000902 -0.000000975 28 6 0.000000155 -0.000000895 -0.000001975 29 6 0.000000016 0.000001510 -0.000000465 30 6 0.000000074 0.000000689 -0.000001160 31 6 -0.000000830 0.000001147 -0.000000484 32 1 0.000000185 -0.000001367 -0.000002165 33 1 0.000000285 -0.000001466 0.000001612 34 1 0.000000466 -0.000002547 0.000001080 35 1 -0.000000435 0.000002159 -0.000002705 36 1 -0.000000356 0.000001736 -0.000003029 37 1 -0.000000216 0.000000702 -0.000004417 38 1 -0.000000280 0.000001788 0.000001902 39 1 -0.000000583 0.000003373 0.000000786 40 1 0.000000197 -0.000001170 -0.000000196 41 1 -0.000000712 0.000004207 0.000000932 42 1 0.000000584 -0.000002850 0.000003689 43 1 0.000000713 -0.000004343 -0.000002307 44 1 -0.000000130 0.000001607 0.000006541 45 1 0.000000448 -0.000002986 -0.000002562 46 1 -0.000000322 0.000001556 -0.000000482 47 1 0.000000214 -0.000001760 -0.000002089 48 1 -0.000000535 0.000002797 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006541 RMS 0.000001798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000510 RMS 0.000000109 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= -1.05D-11 DEPred=-1.93D-11 R= 5.41D-01 Trust test= 5.41D-01 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00140 0.00313 0.00360 0.00623 0.00667 Eigenvalues --- 0.00872 0.00957 0.01266 0.01473 0.01550 Eigenvalues --- 0.01725 0.01877 0.01964 0.02097 0.02105 Eigenvalues --- 0.02150 0.02165 0.02178 0.02198 0.02209 Eigenvalues --- 0.02213 0.02221 0.02232 0.02248 0.02266 Eigenvalues --- 0.02272 0.02286 0.02307 0.02325 0.02477 Eigenvalues --- 0.02515 0.02693 0.02964 0.03408 0.03946 Eigenvalues --- 0.04983 0.05228 0.05299 0.05562 0.05615 Eigenvalues --- 0.05705 0.06029 0.06450 0.06517 0.07067 Eigenvalues --- 0.07801 0.08402 0.08625 0.09310 0.12369 Eigenvalues --- 0.14465 0.15360 0.15695 0.15934 0.15990 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16035 0.16097 0.16171 0.16468 0.17162 Eigenvalues --- 0.17737 0.19518 0.20360 0.21982 0.22161 Eigenvalues --- 0.22881 0.22945 0.23330 0.23919 0.24154 Eigenvalues --- 0.24324 0.24745 0.24864 0.25021 0.25265 Eigenvalues --- 0.25471 0.25876 0.26415 0.26740 0.27402 Eigenvalues --- 0.28813 0.29160 0.29889 0.31205 0.32170 Eigenvalues --- 0.32625 0.32787 0.34090 0.34515 0.34522 Eigenvalues --- 0.34584 0.34651 0.34770 0.34987 0.35087 Eigenvalues --- 0.35477 0.35493 0.35572 0.35630 0.35670 Eigenvalues --- 0.35749 0.35884 0.36059 0.36124 0.36335 Eigenvalues --- 0.36549 0.40379 0.41521 0.42160 0.42540 Eigenvalues --- 0.42891 0.43580 0.44318 0.45939 0.46613 Eigenvalues --- 0.46826 0.46970 0.47637 0.47858 0.47949 Eigenvalues --- 0.48234 0.49095 0.49784 0.50359 0.52293 Eigenvalues --- 0.52679 0.53603 0.55390 0.56460 0.61526 Eigenvalues --- 0.64559 0.65620 1.29207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-3.30923190D-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: 0.27774 0.72226 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002124 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 3.29769 0.00000 -0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 -0.00000 0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 -0.00000 0.00000 -0.00000 2.73937 R9 2.53317 0.00000 0.00000 -0.00000 0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 -0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 -0.00000 0.00000 0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 R20 2.84880 -0.00000 0.00000 -0.00000 0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 0.00000 -0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 -0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 -0.00000 0.00000 -0.00000 2.61512 R30 2.62807 0.00000 0.00000 -0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.722960D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763099 -1.701504 2.596167 2 9 0 -3.549695 -0.999430 1.766635 3 9 0 -6.991890 -0.956781 -1.398852 4 8 0 -0.814835 0.236366 -1.265751 5 7 0 -2.119026 2.019099 0.700647 6 7 0 1.555728 -1.052755 0.249881 7 7 0 -1.848830 2.725734 -0.421633 8 7 0 -3.658601 3.572133 0.623577 9 7 0 8.633006 0.990581 -1.670397 10 6 0 -1.514118 -0.222418 -0.134661 11 6 0 -0.878740 -1.580937 0.288736 12 6 0 -1.367028 0.817476 1.003923 13 6 0 -2.998757 -0.433016 -0.467689 14 6 0 -0.818927 -2.561884 -0.886687 15 6 0 0.489455 -1.408518 0.897780 16 6 0 -3.943050 -0.805878 0.487406 17 6 0 -3.470911 -0.247663 -1.767040 18 6 0 2.658962 -0.984343 1.074870 19 6 0 -5.286157 -0.988159 0.208271 20 6 0 -4.810080 -0.419945 -2.100254 21 6 0 -3.203598 2.529741 1.300546 22 6 0 2.417504 -1.300508 2.383249 23 6 0 -5.695426 -0.787289 -1.100568 24 6 0 3.953999 -0.573999 0.498482 25 6 0 -2.799160 3.644568 -0.421944 26 6 0 5.152193 -0.726532 1.207383 27 6 0 3.990395 -0.017029 -0.785743 28 6 0 6.357601 -0.323764 0.655622 29 6 0 5.190410 0.387240 -1.349065 30 6 0 6.379634 0.236251 -0.627197 31 6 0 7.625817 0.653146 -1.204258 32 1 0 -1.530271 -1.997729 1.061559 33 1 0 -0.312855 1.081527 1.107298 34 1 0 -1.734967 0.429346 1.952548 35 1 0 -0.160241 -2.178850 -1.666876 36 1 0 -1.815058 -2.714623 -1.308694 37 1 0 -0.436408 -3.527126 -0.546853 38 1 0 -1.012599 1.183198 -1.366186 39 1 0 -2.758076 0.032992 -2.532506 40 1 0 -5.983073 -1.274454 0.985458 41 1 0 -5.163993 -0.273626 -3.113404 42 1 0 -3.612916 2.120610 2.212781 43 1 0 3.102412 -1.307341 3.218118 44 1 0 -2.866826 4.390550 -1.200543 45 1 0 5.152726 -1.174180 2.194924 46 1 0 3.064093 0.097047 -1.336053 47 1 0 7.280624 -0.446653 1.210512 48 1 0 5.210054 0.820145 -2.342748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447609 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599960 4.266383 6.292640 0.000000 5 N 5.073710 3.506374 6.083465 2.957325 0.000000 6 N 2.560116 5.326231 8.705705 3.094922 4.810748 7 N 5.960682 4.643093 6.400542 2.824648 1.353460 8 N 7.159175 4.713558 5.975960 4.773249 2.188183 9 N 9.348065 12.813724 15.748121 9.486531 11.058295 10 C 3.851083 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107465 6.372450 2.392301 3.829913 12 C 3.663052 2.940563 6.368703 2.407079 1.449611 13 C 5.014761 2.369928 4.133583 2.419605 2.855135 14 C 3.920884 4.115638 6.398760 2.823811 5.019491 15 C 1.745062 4.151746 7.838947 3.014578 4.311796 16 C 5.234201 1.352264 3.588337 3.734376 3.369425 17 C 6.251245 3.613616 3.610499 2.745963 3.613209 18 C 2.534357 6.247095 9.962881 4.363016 5.655960 19 C 6.542507 2.333222 2.343790 4.864661 4.395082 20 C 7.399938 4.108187 2.353817 4.133899 4.586475 21 C 5.942790 3.576600 5.813238 4.189467 1.340496 22 C 1.715573 6.006524 10.146878 5.111282 5.867797 23 C 7.497612 3.587481 1.341089 4.989521 4.889869 24 C 3.981633 7.621984 11.115704 5.148883 6.606563 25 C 7.097829 5.188439 6.301249 4.033038 2.089245 26 C 4.705682 8.724110 12.422730 6.530620 7.788832 27 C 4.968925 8.020767 11.039457 4.835788 6.609099 28 C 6.079666 9.992266 13.521482 7.446426 8.794557 29 C 6.287193 9.381891 12.256317 6.007718 7.764801 30 C 6.759470 10.288290 13.446800 7.222752 8.784586 31 C 8.190513 11.681151 14.707382 8.451159 10.022797 32 H 2.775305 2.360467 6.080006 3.304452 4.075757 33 H 3.334617 3.904131 7.419231 2.568588 2.075250 34 H 3.345908 2.317154 6.386585 3.352810 2.059629 35 H 4.387933 4.966732 6.945266 2.534297 5.202382 36 H 4.787613 3.925367 5.467881 3.116188 5.151502 37 H 3.827570 4.629691 7.092737 3.850182 5.928581 38 H 5.212950 4.584243 6.350787 0.972465 2.488917 39 H 6.458362 4.491678 4.493329 2.328565 3.847894 40 H 6.948928 2.570448 2.608363 5.836198 5.085220 41 H 8.352751 5.191101 2.597613 4.752798 5.392160 42 H 5.822804 3.152410 5.825091 4.845597 2.128041 43 H 2.452462 6.815581 11.105594 6.150848 6.683283 44 H 8.043909 6.190504 6.756436 4.633806 3.130097 45 H 4.439357 8.714706 12.667051 7.041143 8.081353 46 H 4.898134 7.387227 10.111245 3.882065 5.891278 47 H 6.780327 10.858667 14.518046 8.493224 9.731049 48 H 7.108236 9.845359 12.366723 6.148171 8.025906 6 7 8 9 10 6 N 0.000000 7 N 5.130198 0.000000 8 N 6.979861 2.254800 0.000000 9 N 7.612526 10.697619 12.767549 0.000000 10 C 3.203324 2.980937 4.424064 10.334117 0.000000 11 C 2.491409 4.471366 5.864629 10.046104 1.558379 12 C 3.550894 2.430184 3.603346 10.352905 1.548996 13 C 4.652130 3.361868 4.203269 11.780112 1.536037 14 C 3.034508 5.407021 6.926096 10.127844 2.553808 15 C 1.297412 4.929550 6.487560 8.869533 2.546973 16 C 5.509440 4.205282 4.389355 12.885672 2.574316 17 C 5.475695 3.644497 4.510113 12.167472 2.548399 18 C 1.379280 6.026972 7.802355 6.864838 4.411133 19 C 6.842316 5.099510 4.859803 14.184072 3.864225 20 C 6.815210 4.634875 4.968083 13.523716 3.842647 21 C 6.048913 2.199934 1.323592 12.300435 3.533912 22 C 2.314152 6.502277 7.984869 7.766183 4.791639 23 C 7.380610 5.253435 5.111349 14.449549 4.328439 24 C 2.458194 6.738522 8.669356 5.389345 5.515867 25 C 6.440593 1.321886 1.355359 11.802402 4.085026 26 C 3.736013 7.974093 9.820868 4.831785 6.818719 27 C 2.841276 6.461569 8.565944 4.832362 5.546689 28 C 4.873811 8.820738 10.747247 3.509321 7.911939 29 C 4.223876 7.475265 9.609362 3.509806 6.840845 30 C 5.069603 8.599268 10.651699 2.595181 7.922392 31 C 6.470750 9.730214 11.798286 1.159990 9.243866 32 H 3.327940 4.961093 5.978710 10.940099 2.140779 33 H 2.963431 2.720344 4.198943 9.367619 2.164664 34 H 3.990535 3.305011 3.917096 10.997071 2.197729 35 H 2.808308 5.334502 7.110450 9.347004 2.829893 36 H 4.068557 5.512305 6.830492 11.091501 2.771282 37 H 3.275042 6.411621 7.883649 10.194424 3.500352 38 H 3.769279 1.992707 4.082584 9.652323 1.934924 39 H 5.246849 3.540251 4.826730 11.463723 2.713361 40 H 7.577846 5.922278 5.387350 15.027099 4.725781 41 H 7.554692 5.218438 5.569658 13.929740 4.711382 42 H 6.374802 3.227741 2.152807 12.896458 3.924947 43 H 3.356706 7.350393 8.732251 7.730814 5.807799 44 H 7.161863 2.101101 2.150378 12.001111 4.923961 45 H 4.091006 8.430746 10.130947 5.633759 7.125982 46 H 2.472326 5.646501 7.817351 5.650043 4.743987 47 H 5.836489 9.801779 11.668837 3.492021 8.899846 48 H 4.856293 7.559748 9.748105 3.492521 7.153816 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900491 3.870882 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838207 4.492069 17 C 3.566957 3.638554 1.394847 3.628176 4.912570 18 C 3.672774 4.411370 5.890096 4.293256 2.217667 19 C 4.447829 4.387818 2.448940 4.861243 5.831793 20 C 4.744534 4.798096 2.438510 4.689344 6.168513 21 C 4.829740 2.528403 3.456376 6.032850 5.413939 22 C 3.915463 4.550943 6.181931 4.770539 2.436321 23 C 5.075480 5.073379 2.792502 5.193763 6.529323 24 C 4.940981 5.523134 7.020981 5.352682 3.585935 25 C 5.612395 3.475132 4.082722 6.531259 6.171736 26 C 6.160039 6.702657 8.326464 6.588469 4.722509 27 C 5.225781 5.709753 7.008740 5.442063 4.126387 28 C 7.353891 7.816242 9.424181 7.674011 5.972476 29 C 6.587161 6.980090 8.277203 6.709937 5.511083 30 C 7.538242 7.937831 9.403594 7.727624 6.302779 31 C 8.918949 9.261444 10.705319 9.041624 7.719889 32 H 1.093373 2.820523 2.635029 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184080 2.624484 34 H 2.746386 1.088996 2.863281 4.224671 3.072187 35 H 2.167524 4.191357 3.541632 1.090540 2.755535 36 H 2.171110 4.245545 2.704471 1.092564 3.447494 37 H 2.163683 4.706011 4.018136 1.092475 2.726296 38 H 3.224457 2.424209 2.713718 3.780617 3.754823 39 H 3.754474 3.880304 2.130390 3.633510 4.938751 40 H 5.160772 5.067976 3.424295 5.641880 6.474510 41 H 5.625567 5.706122 3.422494 5.392031 7.024176 42 H 4.987896 2.864176 3.752747 6.272066 5.568969 43 H 4.950323 5.421568 7.181495 5.813793 3.495962 44 H 6.467541 4.458241 4.880703 7.254566 7.021165 45 H 6.338579 6.920431 8.607293 6.861682 4.845987 46 H 4.582739 5.062543 6.147615 4.727545 3.726324 47 H 8.289240 8.742002 10.415479 8.629900 6.866073 48 H 7.054312 7.379582 8.512980 7.064478 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630500 6.796653 0.000000 19 C 1.383863 2.783039 7.992242 0.000000 20 C 2.756205 1.390714 8.135511 2.424625 0.000000 21 C 3.512027 4.146746 6.838810 4.231517 4.779840 22 C 6.655489 7.280578 1.367523 8.010898 8.550740 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900461 7.769709 1.475712 9.253985 9.142551 25 C 4.684215 4.172528 7.311523 5.295704 4.835368 26 C 9.124041 9.134245 2.510025 10.489320 10.501493 27 C 8.073583 7.529091 2.484007 9.380062 8.907224 28 C 10.313299 10.122980 3.780484 11.671274 11.503095 29 C 9.392351 8.694612 3.763632 10.680612 10.061095 30 C 10.434854 9.928074 4.269693 11.759586 11.305317 31 C 11.782579 11.147446 5.704861 13.092295 12.514226 32 H 2.751666 3.850946 4.310082 3.981710 4.821163 33 H 4.138222 4.472346 3.619470 5.461280 5.724320 34 H 2.923705 4.160190 4.698452 4.202710 5.157792 35 H 4.564606 3.834065 4.109978 5.586496 4.990247 36 H 3.376038 3.006297 5.356500 4.162979 3.855161 37 H 4.557568 4.631624 4.321695 5.525996 5.585395 38 H 3.997470 2.872515 4.912978 5.045493 4.186858 39 H 3.350781 1.082977 6.587293 3.865980 2.145394 40 H 2.151584 3.865424 8.647366 1.082440 3.409944 41 H 3.839248 2.163307 8.901988 3.399854 1.083114 42 H 3.413244 4.633341 7.090277 4.059832 5.146833 43 H 7.572766 8.317649 2.212349 8.917911 9.574971 44 H 5.568688 4.711566 8.037494 6.063697 5.265603 45 H 9.261987 9.535339 2.740331 10.627872 10.875427 46 H 7.296597 6.558265 2.673216 8.560916 7.928044 47 H 11.252679 11.157998 4.654811 12.618308 12.535829 48 H 9.717666 8.765318 4.630806 10.952083 10.099491 21 22 23 24 25 21 C 0.000000 22 C 6.887658 0.000000 23 C 4.793458 8.844208 0.000000 24 C 7.842685 2.537909 9.783346 0.000000 25 C 2.091263 7.715988 5.337624 8.015526 0.000000 26 C 8.968346 3.031606 11.090589 1.400527 9.218744 27 C 7.911521 3.763484 9.721498 1.400276 7.722544 28 C 9.998746 4.411699 12.189114 2.421695 10.037683 29 C 9.059255 4.946480 10.951835 2.422008 8.677728 30 C 10.040648 5.207964 12.127604 2.794166 9.793315 31 C 11.272616 6.619176 13.399295 4.229356 10.873857 32 H 4.832713 4.221127 4.846491 5.693969 5.970458 33 H 3.238991 3.841484 6.110582 4.617084 3.884518 34 H 2.644549 4.518951 5.146548 5.956958 4.136227 35 H 6.343377 4.880550 5.735453 4.918464 6.513520 36 H 6.019927 5.791783 4.337648 6.413281 6.495698 37 H 6.910562 4.657054 5.955718 5.393456 7.551914 38 H 3.704741 5.656206 5.087458 5.588544 3.184609 39 H 4.596143 7.261508 3.369174 7.389674 4.183257 40 H 4.721934 8.516114 2.161383 9.973625 6.026181 41 H 5.584350 9.420551 2.144243 9.811918 5.309296 42 H 1.080325 6.935349 4.875551 8.213279 3.150623 43 H 7.626666 1.079884 9.814451 2.942688 8.520564 44 H 3.135518 8.553119 5.900931 8.605642 1.080409 45 H 9.184067 2.744606 11.344265 2.162193 9.659235 46 H 7.221744 4.025474 8.807194 2.146568 6.913627 47 H 10.898896 5.074871 13.184650 3.404355 11.000229 48 H 9.326620 5.884773 11.093076 3.404982 8.707144 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803862 6.149264 8.073751 7.527732 8.391017 33 H 5.757243 4.827876 6.831825 6.066438 6.965082 34 H 7.023126 6.362174 8.230361 7.672240 8.516990 35 H 6.212290 4.762105 7.163630 5.942667 7.048660 36 H 7.669794 6.422910 8.738826 7.661577 8.736422 37 H 6.492545 5.654594 7.606972 6.901224 7.786392 38 H 6.948021 5.177587 7.789640 6.253892 7.489187 39 H 8.782711 6.971050 9.663694 8.043908 9.336448 40 H 11.150948 10.207269 12.381633 11.535075 12.558639 41 H 11.193660 9.449162 12.122508 10.524415 11.819329 42 H 9.270608 8.448134 10.383203 9.653490 10.557809 43 H 2.929504 4.299339 4.257941 5.300047 5.282926 44 H 9.812609 8.162124 10.524264 8.998199 10.153026 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279451 3.311496 0.000000 34 H 9.881285 2.593541 1.778255 0.000000 35 H 8.298006 3.058455 4.283618 4.731034 0.000000 36 H 10.024115 2.492617 4.743879 4.530636 1.775885 37 H 9.105291 2.474386 4.898078 4.856639 1.774421 38 H 8.656178 4.034876 2.572567 3.479095 3.481421 39 H 10.486852 4.306813 4.508515 4.617311 3.519986 40 H 13.918060 4.511803 6.141406 4.678099 6.462057 41 H 12.964682 5.797136 6.571477 6.157618 5.546157 42 H 11.838020 4.756410 3.632105 2.540627 6.742259 43 H 6.622848 5.156465 4.671862 5.293202 5.938652 44 H 11.138391 6.907502 4.774781 5.187892 7.120398 45 H 4.583638 6.828264 6.011964 7.076041 6.644582 46 H 4.597385 5.589705 4.282866 5.827203 3.960489 47 H 2.675785 8.947620 7.746412 9.088392 8.163720 48 H 2.675810 8.059883 6.517182 8.175305 6.187959 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979982 4.815647 0.000000 39 H 3.152203 4.691204 2.393735 0.000000 40 H 4.970873 6.179645 6.022947 4.948342 0.000000 41 H 4.520046 6.286693 4.733833 2.493972 4.298048 42 H 6.246003 7.042919 4.522100 5.254203 4.318614 43 H 6.830371 5.623673 6.644693 8.319344 9.355848 44 H 7.183411 8.308058 3.708463 4.557879 6.825091 45 H 7.949737 6.655232 7.499998 9.294441 11.201736 46 H 5.631371 5.100095 4.219010 5.944178 9.440426 47 H 9.706777 8.492952 8.835912 10.724539 13.291410 48 H 7.931964 7.348914 6.309271 8.009164 11.863828 41 42 43 44 45 41 H 0.000000 42 H 6.042056 0.000000 43 H 10.463756 7.606390 0.000000 44 H 5.539905 4.166540 9.360679 0.000000 45 H 11.637183 9.364424 2.295309 10.334825 0.000000 46 H 8.426018 7.827609 4.765946 7.323136 4.294904 47 H 13.175533 11.236752 4.714735 11.497062 2.454855 48 H 10.459976 10.014432 6.315978 8.904404 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833756 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9417769249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8996596366 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.33D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1381 814. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1435 726. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000513 -0.000003418 -0.000002319 2 9 0.000000373 -0.000002242 -0.000000387 3 9 -0.000000353 0.000002002 0.000000458 4 8 -0.000000311 0.000001628 0.000000590 5 7 0.000000207 -0.000000888 0.000003192 6 7 0.000000108 -0.000000423 -0.000001585 7 7 -0.000000065 0.000000556 0.000004177 8 7 0.000000237 -0.000000735 0.000005579 9 7 -0.000000390 0.000001916 -0.000000540 10 6 -0.000000021 0.000000180 0.000000228 11 6 0.000000054 -0.000000411 -0.000001783 12 6 0.000000247 -0.000001263 0.000001497 13 6 -0.000000108 0.000000659 0.000000169 14 6 -0.000000274 0.000001146 -0.000003078 15 6 0.000000106 -0.000001249 -0.000001785 16 6 0.000000138 -0.000000570 0.000000018 17 6 -0.000000388 0.000002402 0.000000601 18 6 0.000000271 -0.000001476 -0.000001745 19 6 -0.000000007 -0.000000157 -0.000000011 20 6 -0.000000498 0.000002846 0.000000672 21 6 0.000000456 -0.000001698 0.000004187 22 6 0.000000559 -0.000003244 -0.000002204 23 6 -0.000000223 0.000001561 0.000000400 24 6 0.000000089 -0.000000817 -0.000001542 25 6 0.000000054 0.000000586 0.000005564 26 6 0.000000226 -0.000001771 -0.000002066 27 6 -0.000000179 0.000000914 -0.000000781 28 6 0.000000114 -0.000001099 -0.000001748 29 6 -0.000000330 0.000001588 -0.000000527 30 6 -0.000000118 0.000000629 -0.000001040 31 6 -0.000000165 0.000001354 -0.000000792 32 1 0.000000202 -0.000001396 -0.000002146 33 1 0.000000302 -0.000001484 0.000001619 34 1 0.000000452 -0.000002539 0.000001067 35 1 -0.000000432 0.000002164 -0.000002704 36 1 -0.000000372 0.000001730 -0.000003038 37 1 -0.000000208 0.000000694 -0.000004424 38 1 -0.000000273 0.000001810 0.000001885 39 1 -0.000000554 0.000003379 0.000000786 40 1 0.000000205 -0.000001165 -0.000000186 41 1 -0.000000710 0.000004201 0.000000940 42 1 0.000000530 -0.000002839 0.000003752 43 1 0.000000717 -0.000004344 -0.000002322 44 1 -0.000000157 0.000001628 0.000006543 45 1 0.000000476 -0.000003082 -0.000002582 46 1 -0.000000286 0.000001647 -0.000000453 47 1 0.000000285 -0.000001833 -0.000002130 48 1 -0.000000501 0.000002923 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006543 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000028 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= 2.86D-11 DEPred=-5.72D-11 R=-5.01D-01 Trust test=-5.01D-01 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00185 0.00296 0.00385 0.00505 0.00635 Eigenvalues --- 0.00847 0.00983 0.01145 0.01479 0.01519 Eigenvalues --- 0.01713 0.01878 0.01962 0.02098 0.02105 Eigenvalues --- 0.02150 0.02163 0.02183 0.02198 0.02208 Eigenvalues --- 0.02212 0.02221 0.02231 0.02249 0.02262 Eigenvalues --- 0.02272 0.02285 0.02293 0.02324 0.02476 Eigenvalues --- 0.02515 0.02688 0.02946 0.03545 0.03935 Eigenvalues --- 0.04985 0.05253 0.05319 0.05603 0.05620 Eigenvalues --- 0.05701 0.06079 0.06445 0.06527 0.07015 Eigenvalues --- 0.07778 0.08366 0.08417 0.09313 0.12389 Eigenvalues --- 0.14569 0.15289 0.15377 0.15920 0.15983 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16011 Eigenvalues --- 0.16029 0.16101 0.16173 0.16440 0.17148 Eigenvalues --- 0.17653 0.19509 0.20658 0.21967 0.22212 Eigenvalues --- 0.22874 0.23138 0.23238 0.23903 0.24116 Eigenvalues --- 0.24238 0.24733 0.24846 0.25033 0.25250 Eigenvalues --- 0.25455 0.25886 0.26371 0.26676 0.27423 Eigenvalues --- 0.28774 0.29205 0.29892 0.30882 0.32017 Eigenvalues --- 0.32508 0.32761 0.33873 0.34513 0.34524 Eigenvalues --- 0.34602 0.34643 0.34790 0.34942 0.35091 Eigenvalues --- 0.35460 0.35491 0.35568 0.35618 0.35664 Eigenvalues --- 0.35748 0.35825 0.36060 0.36092 0.36192 Eigenvalues --- 0.36600 0.40626 0.41478 0.42161 0.42629 Eigenvalues --- 0.42941 0.43565 0.44003 0.45998 0.46395 Eigenvalues --- 0.46630 0.46832 0.47569 0.47763 0.47941 Eigenvalues --- 0.48136 0.49040 0.49761 0.50358 0.52089 Eigenvalues --- 0.52546 0.53533 0.55385 0.56384 0.61399 Eigenvalues --- 0.64109 0.65828 1.29014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.66621003D-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: 0.82870 0.17130 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000369 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 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 -0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 0.00000 -0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 -0.00000 -0.00000 0.00000 -0.00000 2.05791 R24 2.63407 0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 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 2.64661 -0.00000 -0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 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0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 0.00000 -0.00000 0.00000 -0.00000 2.11334 A38 2.18401 0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 0.00000 -0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 -0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06015 0.00000 -0.00000 -0.00000 -0.00000 2.06015 A44 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A45 2.00376 -0.00000 0.00000 -0.00000 0.00000 2.00376 A46 2.07385 0.00000 0.00000 0.00000 0.00000 2.07385 A47 2.20548 0.00000 -0.00000 0.00000 -0.00000 2.20548 A48 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 A49 2.11168 -0.00000 -0.00000 -0.00000 -0.00000 2.11168 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12003 -0.00000 0.00000 0.00000 0.00000 2.12003 A53 2.09686 -0.00000 -0.00000 -0.00000 -0.00000 2.09686 A54 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 1.92756 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21416 -0.00000 -0.00000 -0.00000 -0.00000 2.21416 A57 1.92096 0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A59 2.25126 -0.00000 -0.00000 -0.00000 -0.00000 2.25126 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08399 -0.00000 -0.00000 -0.00000 -0.00000 2.08399 A62 2.13095 0.00000 0.00000 0.00000 0.00000 2.13095 A63 2.12093 -0.00000 -0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 0.00000 -0.00000 0.00000 0.00000 2.08475 A65 2.07750 0.00000 0.00000 -0.00000 0.00000 2.07750 A66 2.00264 -0.00000 -0.00000 0.00000 -0.00000 2.00264 A67 2.12366 0.00000 0.00000 0.00000 0.00000 2.12366 A68 2.15687 -0.00000 -0.00000 -0.00000 -0.00000 2.15687 A69 2.10724 0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10180 -0.00000 -0.00000 -0.00000 -0.00000 2.10180 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10749 -0.00000 -0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 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0.00000 -0.75733 D7 1.35588 -0.00000 0.00000 0.00000 0.00000 1.35589 D8 3.03742 0.00000 -0.00000 -0.00000 -0.00000 3.03742 D9 0.00984 0.00000 0.00000 0.00000 0.00000 0.00984 D10 -1.02798 -0.00000 -0.00000 -0.00000 -0.00000 -1.02799 D11 1.05834 -0.00000 -0.00000 -0.00000 -0.00000 1.05834 D12 3.12150 0.00000 -0.00000 -0.00000 -0.00000 3.12149 D13 1.97330 -0.00000 -0.00000 -0.00000 -0.00000 1.97329 D14 -2.22357 -0.00000 -0.00000 -0.00000 -0.00000 -2.22357 D15 -0.16041 0.00000 -0.00000 -0.00000 -0.00000 -0.16041 D16 -0.01601 0.00000 -0.00000 -0.00000 -0.00000 -0.01601 D17 3.13210 -0.00000 -0.00000 -0.00000 -0.00000 3.13210 D18 -3.02900 0.00000 0.00000 0.00000 0.00000 -3.02900 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 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13802 D22 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D23 -3.12641 -0.00000 0.00000 -0.00000 0.00000 -3.12641 D24 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 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-2.99817 D43 1.20087 0.00000 -0.00000 -0.00000 -0.00000 1.20087 D44 -0.90632 -0.00000 -0.00000 -0.00000 -0.00000 -0.90632 D45 -0.88798 0.00000 -0.00000 -0.00000 -0.00000 -0.88798 D46 -2.97212 0.00000 -0.00000 -0.00000 -0.00000 -2.97212 D47 1.20387 -0.00000 -0.00000 -0.00000 -0.00000 1.20387 D48 -3.07139 -0.00000 -0.00000 -0.00000 -0.00000 -3.07139 D49 0.06378 -0.00000 -0.00000 -0.00000 -0.00000 0.06378 D50 1.14894 0.00000 0.00000 -0.00000 -0.00000 1.14894 D51 -1.99907 0.00000 -0.00000 -0.00000 -0.00000 -1.99907 D52 -0.96976 -0.00000 -0.00000 -0.00000 -0.00000 -0.96976 D53 2.16542 -0.00000 -0.00000 -0.00000 -0.00000 2.16542 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98381 0.00000 0.00000 -0.00000 -0.00000 -0.98381 D56 -3.07152 0.00000 -0.00000 -0.00000 -0.00000 -3.07152 D57 -1.07249 -0.00000 -0.00000 -0.00000 -0.00000 -1.07249 D58 3.10833 -0.00000 -0.00000 -0.00000 -0.00000 3.10833 D59 1.02062 -0.00000 -0.00000 -0.00000 -0.00000 1.02062 D60 -3.12413 0.00000 0.00000 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-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 3.13449 D84 -0.00675 -0.00000 0.00000 0.00000 0.00000 -0.00675 D85 0.00302 -0.00000 -0.00000 -0.00000 -0.00000 0.00302 D86 -3.12333 -0.00000 0.00000 -0.00000 0.00000 -3.12333 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 0.00000 0.00001 -2.92635 D90 0.21687 0.00000 0.00001 0.00000 0.00001 0.21687 D91 0.22992 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 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14072 -0.00000 -0.00000 -0.00000 -0.00000 3.14072 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13966 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13064 -0.00000 0.00000 0.00000 0.00000 -3.13064 D102 0.02405 0.00000 0.00000 0.00000 0.00000 0.02405 D103 0.00933 -0.00000 0.00000 0.00000 0.00000 0.00933 D104 -3.11917 0.00000 0.00000 -0.00000 0.00000 -3.11917 D105 3.13281 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D106 -0.00623 0.00000 -0.00000 -0.00000 -0.00000 -0.00623 D107 -0.00719 -0.00000 -0.00000 0.00000 -0.00000 -0.00719 D108 3.13695 0.00000 -0.00000 -0.00000 -0.00000 3.13695 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 3.12347 0.00000 -0.00000 0.00000 -0.00000 3.12347 D112 -0.01142 -0.00000 -0.00000 0.00000 -0.00000 -0.01142 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 3.14001 -0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 -0.00000 0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 -0.00000 0.00000 0.00000 3.13379 D120 -0.00495 -0.00000 -0.00000 0.00000 0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 -0.00000 -0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.320846D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763099 -1.701502 2.596168 2 9 0 -3.549694 -0.999432 1.766636 3 9 0 -6.991890 -0.956781 -1.398849 4 8 0 -0.814836 0.236365 -1.265752 5 7 0 -2.119027 2.019099 0.700645 6 7 0 1.555728 -1.052755 0.249882 7 7 0 -1.848829 2.725735 -0.421635 8 7 0 -3.658603 3.572132 0.623570 9 7 0 8.633006 0.990580 -1.670396 10 6 0 -1.514118 -0.222418 -0.134661 11 6 0 -0.878740 -1.580936 0.288737 12 6 0 -1.367029 0.817477 1.003922 13 6 0 -2.998757 -0.433017 -0.467688 14 6 0 -0.818926 -2.561884 -0.886686 15 6 0 0.489455 -1.408517 0.897780 16 6 0 -3.943050 -0.805880 0.487407 17 6 0 -3.470912 -0.247662 -1.767039 18 6 0 2.658963 -0.984343 1.074870 19 6 0 -5.286157 -0.988161 0.208273 20 6 0 -4.810081 -0.419944 -2.100252 21 6 0 -3.203601 2.529740 1.300541 22 6 0 2.417505 -1.300507 2.383250 23 6 0 -5.695426 -0.787289 -1.100566 24 6 0 3.954000 -0.573999 0.498482 25 6 0 -2.799160 3.644567 -0.421948 26 6 0 5.152195 -0.726538 1.207381 27 6 0 3.990395 -0.017023 -0.785740 28 6 0 6.357602 -0.323770 0.655620 29 6 0 5.190410 0.387246 -1.349062 30 6 0 6.379635 0.236251 -0.627196 31 6 0 7.625818 0.653145 -1.204257 32 1 0 -1.530270 -1.997729 1.061560 33 1 0 -0.312856 1.081528 1.107298 34 1 0 -1.734968 0.429348 1.952548 35 1 0 -0.160241 -2.178849 -1.666875 36 1 0 -1.815057 -2.714624 -1.308692 37 1 0 -0.436407 -3.527126 -0.546853 38 1 0 -1.012599 1.183197 -1.366186 39 1 0 -2.758077 0.032994 -2.532505 40 1 0 -5.983072 -1.274457 0.985460 41 1 0 -5.163995 -0.273623 -3.113401 42 1 0 -3.612921 2.120608 2.212775 43 1 0 3.102413 -1.307340 3.218118 44 1 0 -2.866824 4.390549 -1.200547 45 1 0 5.152727 -1.174190 2.194920 46 1 0 3.064092 0.097057 -1.336048 47 1 0 7.280626 -0.446663 1.210508 48 1 0 5.210054 0.820155 -2.342743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447607 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599960 4.266382 6.292640 0.000000 5 N 5.073710 3.506376 6.083464 2.957325 0.000000 6 N 2.560116 5.326230 8.705705 3.094923 4.810749 7 N 5.960682 4.643096 6.400543 2.824648 1.353460 8 N 7.159176 4.713561 5.975955 4.773247 2.188183 9 N 9.348065 12.813724 15.748122 9.486533 11.058296 10 C 3.851082 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107464 6.372451 2.392301 3.829913 12 C 3.663052 2.940564 6.368702 2.407079 1.449611 13 C 5.014761 2.369928 4.133583 2.419605 2.855135 14 C 3.920884 4.115636 6.398761 2.823811 5.019490 15 C 1.745062 4.151745 7.838948 3.014579 4.311797 16 C 5.234200 1.352264 3.588337 3.734376 3.369426 17 C 6.251246 3.613616 3.610499 2.745962 3.613206 18 C 2.534357 6.247094 9.962882 4.363017 5.655961 19 C 6.542507 2.333222 2.343790 4.864660 4.395082 20 C 7.399938 4.108187 2.353817 4.133898 4.586472 21 C 5.942791 3.576602 5.813232 4.189465 1.340496 22 C 1.715573 6.006523 10.146878 5.111283 5.867799 23 C 7.497611 3.587480 1.341089 4.989520 4.889867 24 C 3.981633 7.621983 11.115705 5.148884 6.606564 25 C 7.097829 5.188442 6.301248 4.033037 2.089245 26 C 4.705682 8.724110 12.422731 6.530622 7.788836 27 C 4.968924 8.020766 11.039458 4.835789 6.609098 28 C 6.079666 9.992266 13.521482 7.446428 8.794561 29 C 6.287193 9.381890 12.256318 6.007719 7.764800 30 C 6.759470 10.288290 13.446801 7.222753 8.784587 31 C 8.190513 11.681151 14.707383 8.451161 10.022798 32 H 2.775304 2.360466 6.080006 3.304452 4.075757 33 H 3.334616 3.904132 7.419231 2.568589 2.075250 34 H 3.345910 2.317155 6.386583 3.352810 2.059629 35 H 4.387933 4.966731 6.945266 2.534296 5.202381 36 H 4.787613 3.925365 5.467883 3.116187 5.151501 37 H 3.827570 4.629689 7.092739 3.850181 5.928581 38 H 5.212950 4.584245 6.350787 0.972465 2.488917 39 H 6.458363 4.491678 4.493329 2.328564 3.847890 40 H 6.948927 2.570448 2.608363 5.836198 5.085221 41 H 8.352752 5.191101 2.597613 4.752797 5.392157 42 H 5.822806 3.152411 5.825082 4.845596 2.128041 43 H 2.452463 6.815580 11.105594 6.150850 6.683285 44 H 8.043909 6.190508 6.756437 4.633805 3.130097 45 H 4.439357 8.714706 12.667051 7.041145 8.081359 46 H 4.898133 7.387226 10.111246 3.882065 5.891273 47 H 6.780326 10.858667 14.518047 8.493226 9.731054 48 H 7.108235 9.845358 12.366725 6.148172 8.025902 6 7 8 9 10 6 N 0.000000 7 N 5.130198 0.000000 8 N 6.979862 2.254800 0.000000 9 N 7.612526 10.697618 12.767551 0.000000 10 C 3.203325 2.980938 4.424063 10.334118 0.000000 11 C 2.491409 4.471367 5.864628 10.046104 1.558379 12 C 3.550895 2.430184 3.603346 10.352906 1.548996 13 C 4.652130 3.361870 4.203267 11.780113 1.536037 14 C 3.034508 5.407022 6.926094 10.127845 2.553808 15 C 1.297412 4.929550 6.487560 8.869533 2.546973 16 C 5.509440 4.205285 4.389355 12.885673 2.574316 17 C 5.475696 3.644496 4.510107 12.167474 2.548398 18 C 1.379280 6.026972 7.802357 6.864838 4.411134 19 C 6.842316 5.099512 4.859801 14.184072 3.864225 20 C 6.815211 4.634875 4.968076 13.523718 3.842647 21 C 6.048914 2.199934 1.323592 12.300437 3.533911 22 C 2.314152 6.502277 7.984871 7.766182 4.791640 23 C 7.380611 5.253437 5.111345 14.449550 4.328439 24 C 2.458194 6.738522 8.669358 5.389345 5.515868 25 C 6.440593 1.321886 1.355359 11.802402 4.085026 26 C 3.736013 7.974096 9.820873 4.831785 6.818720 27 C 2.841277 6.461565 8.565941 4.832362 5.546689 28 C 4.873811 8.820740 10.747253 3.509321 7.911940 29 C 4.223877 7.475262 9.609361 3.509806 6.840845 30 C 5.069603 8.599268 10.651701 2.595181 7.922393 31 C 6.470750 9.730213 11.798288 1.159990 9.243867 32 H 3.327940 4.961094 5.978710 10.940099 2.140779 33 H 2.963433 2.720343 4.198944 9.367620 2.164664 34 H 3.990537 3.305011 3.917096 10.997073 2.197729 35 H 2.808308 5.334501 7.110447 9.347005 2.829892 36 H 4.068557 5.512306 6.830490 11.091501 2.771282 37 H 3.275042 6.411621 7.883648 10.194424 3.500352 38 H 3.769279 1.992707 4.082582 9.652323 1.934924 39 H 5.246851 3.540249 4.826723 11.463725 2.713361 40 H 7.577845 5.922281 5.387350 15.027100 4.725781 41 H 7.554694 5.218437 5.569649 13.929743 4.711382 42 H 6.374804 3.227741 2.152807 12.896462 3.924946 43 H 3.356706 7.350393 8.732254 7.730813 5.807800 44 H 7.161862 2.101101 2.150378 12.001110 4.923961 45 H 4.091005 8.430751 10.130955 5.633759 7.125984 46 H 2.472327 5.646494 7.817345 5.650042 4.743986 47 H 5.836489 9.801782 11.668845 3.492021 8.899848 48 H 4.856294 7.559743 9.748101 3.492521 7.153816 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900491 3.870882 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838206 4.492068 17 C 3.566958 3.638553 1.394847 3.628177 4.912571 18 C 3.672774 4.411372 5.890097 4.293256 2.217667 19 C 4.447829 4.387818 2.448940 4.861243 5.831793 20 C 4.744535 4.798095 2.438510 4.689345 6.168513 21 C 4.829740 2.528403 3.456373 6.032848 5.413940 22 C 3.915463 4.550945 6.181931 4.770539 2.436321 23 C 5.075481 5.073378 2.792502 5.193763 6.529324 24 C 4.940981 5.523136 7.020982 5.352682 3.585935 25 C 5.612395 3.475132 4.082722 6.531259 6.171736 26 C 6.160038 6.702660 8.326465 6.588467 4.722508 27 C 5.225782 5.709752 7.008741 5.442065 4.126387 28 C 7.353891 7.816245 9.424182 7.674009 5.972475 29 C 6.587162 6.980089 8.277204 6.709939 5.511083 30 C 7.538243 7.937832 9.403595 7.727624 6.302779 31 C 8.918949 9.261445 10.705320 9.041624 7.719889 32 H 1.093373 2.820524 2.635029 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184080 2.624485 34 H 2.746386 1.088996 2.863280 4.224671 3.072188 35 H 2.167524 4.191357 3.541632 1.090540 2.755536 36 H 2.171110 4.245545 2.704471 1.092564 3.447494 37 H 2.163683 4.706011 4.018136 1.092475 2.726296 38 H 3.224457 2.424209 2.713719 3.780617 3.754823 39 H 3.754475 3.880302 2.130390 3.633513 4.938752 40 H 5.160772 5.067976 3.424295 5.641879 6.474510 41 H 5.625569 5.706120 3.422494 5.392033 7.024177 42 H 4.987896 2.864176 3.752743 6.272065 5.568970 43 H 4.950324 5.421570 7.181495 5.813793 3.495962 44 H 6.467541 4.458241 4.880704 7.254565 7.021164 45 H 6.338578 6.920436 8.607294 6.861679 4.845986 46 H 4.582740 5.062539 6.147615 4.727550 3.726325 47 H 8.289239 8.742006 10.415480 8.629897 6.866073 48 H 7.054313 7.379580 8.512981 7.064481 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630500 6.796654 0.000000 19 C 1.383864 2.783039 7.992242 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512026 4.146740 6.838812 4.231514 4.779833 22 C 6.655489 7.280579 1.367523 8.010898 8.550741 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900461 7.769710 1.475712 9.253985 9.142553 25 C 4.684217 4.172525 7.311524 5.295706 4.835366 26 C 9.124041 9.134246 2.510025 10.489320 10.501494 27 C 8.073583 7.529093 2.484007 9.380063 8.907225 28 C 10.313300 10.122981 3.780484 11.671274 11.503096 29 C 9.392351 8.694614 3.763632 10.680613 10.061097 30 C 10.434855 9.928075 4.269693 11.759587 11.305319 31 C 11.782579 11.147447 5.704861 13.092296 12.514228 32 H 2.751665 3.850947 4.310081 3.981709 4.821164 33 H 4.138222 4.472346 3.619472 5.461280 5.724319 34 H 2.923704 4.160188 4.698454 4.202709 5.157790 35 H 4.564605 3.834066 4.109978 5.586496 4.990248 36 H 3.376037 3.006299 5.356501 4.162978 3.855164 37 H 4.557567 4.631626 4.321694 5.525996 5.585397 38 H 3.997471 2.872515 4.912978 5.045494 4.186859 39 H 3.350781 1.082977 6.587295 3.865980 2.145394 40 H 2.151584 3.865424 8.647366 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413241 4.633334 7.090281 4.059826 5.146824 43 H 7.572766 8.317650 2.212349 8.917911 9.574972 44 H 5.568691 4.711564 8.037494 6.063700 5.265602 45 H 9.261987 9.535340 2.740331 10.627872 10.875428 46 H 7.296596 6.558266 2.673216 8.560916 7.928045 47 H 11.252680 11.157999 4.654811 12.618309 12.535830 48 H 9.717666 8.765320 4.630805 10.952083 10.099493 21 22 23 24 25 21 C 0.000000 22 C 6.887661 0.000000 23 C 4.793452 8.844208 0.000000 24 C 7.842687 2.537908 9.783347 0.000000 25 C 2.091263 7.715989 5.337624 8.015526 0.000000 26 C 8.968352 3.031606 11.090590 1.400527 9.218748 27 C 7.911519 3.763484 9.721499 1.400276 7.722541 28 C 9.998752 4.411698 12.189115 2.421695 10.037686 29 C 9.059255 4.946480 10.951836 2.422008 8.677725 30 C 10.040651 5.207963 12.127605 2.794166 9.793315 31 C 11.272618 6.619176 13.399296 4.229356 10.873857 32 H 4.832713 4.221127 4.846491 5.693969 5.970459 33 H 3.238992 3.841485 6.110581 4.617086 3.884517 34 H 2.644549 4.518953 5.146546 5.956960 4.136226 35 H 6.343375 4.880550 5.735453 4.918465 6.513518 36 H 6.019925 5.791783 4.337649 6.413281 6.495697 37 H 6.910561 4.657053 5.955719 5.393455 7.551913 38 H 3.704740 5.656206 5.087459 5.588545 3.184608 39 H 4.596136 7.261509 3.369174 7.389676 4.183252 40 H 4.721933 8.516114 2.161383 9.973625 6.026184 41 H 5.584342 9.420552 2.144243 9.811920 5.309292 42 H 1.080325 6.935354 4.875543 8.213282 3.150623 43 H 7.626669 1.079884 9.814451 2.942687 8.520565 44 H 3.135518 8.553119 5.900932 8.605642 1.080409 45 H 9.184075 2.744606 11.344265 2.162193 9.659241 46 H 7.221740 4.025474 8.807195 2.146568 6.913619 47 H 10.898903 5.074871 13.184650 3.404355 11.000235 48 H 9.326617 5.884772 11.093078 3.404982 8.707139 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803861 6.149265 8.073751 7.527732 8.391017 33 H 5.757247 4.827874 6.831828 6.066438 6.965084 34 H 7.023130 6.362173 8.230365 7.672240 8.516992 35 H 6.212289 4.762108 7.163629 5.942669 7.048661 36 H 7.669792 6.422912 8.738825 7.661580 8.736423 37 H 6.492541 5.654596 7.606969 6.901226 7.786391 38 H 6.948023 5.177586 7.789641 6.253891 7.489188 39 H 8.782712 6.971052 9.663696 8.043910 9.336450 40 H 11.150948 10.207269 12.381633 11.535075 12.558640 41 H 11.193662 9.449164 12.122509 10.524417 11.819331 42 H 9.270616 8.448134 10.383210 9.653490 10.557813 43 H 2.929505 4.299338 4.257941 5.300046 5.282925 44 H 9.812612 8.162120 10.524267 8.998195 10.153026 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279453 3.311497 0.000000 34 H 9.881286 2.593542 1.778255 0.000000 35 H 8.298007 3.058455 4.283619 4.731034 0.000000 36 H 10.024116 2.492617 4.743879 4.530636 1.775885 37 H 9.105290 2.474386 4.898078 4.856640 1.774421 38 H 8.656178 4.034876 2.572568 3.479095 3.481420 39 H 10.486854 4.306814 4.508514 4.617309 3.519988 40 H 13.918060 4.511802 6.141406 4.678098 6.462056 41 H 12.964685 5.797137 6.571476 6.157616 5.546159 42 H 11.838024 4.756409 3.632107 2.540627 6.742257 43 H 6.622847 5.156465 4.671863 5.293204 5.938653 44 H 11.138390 6.907503 4.774780 5.187891 7.120397 45 H 4.583638 6.828263 6.011970 7.076046 6.644579 46 H 4.597385 5.589707 4.282861 5.827200 3.960495 47 H 2.675785 8.947619 7.746417 9.088397 8.163718 48 H 2.675810 8.059884 6.517180 8.175304 6.187963 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979982 4.815647 0.000000 39 H 3.152206 4.691207 2.393734 0.000000 40 H 4.970872 6.179644 6.022948 4.948343 0.000000 41 H 4.520049 6.286696 4.733833 2.493972 4.298048 42 H 6.246000 7.042918 4.522099 5.254196 4.318609 43 H 6.830371 5.623673 6.644693 8.319345 9.355847 44 H 7.183411 8.308058 3.708462 4.557875 6.825095 45 H 7.949733 6.655226 7.500000 9.294443 11.201735 46 H 5.631376 5.100100 4.219007 5.944179 9.440425 47 H 9.706774 8.492947 8.835914 10.724541 13.291410 48 H 7.931968 7.348918 6.309269 8.009166 11.863828 41 42 43 44 45 41 H 0.000000 42 H 6.042047 0.000000 43 H 10.463757 7.606396 0.000000 44 H 5.539902 4.166540 9.360680 0.000000 45 H 11.637184 9.364433 2.295311 10.334830 0.000000 46 H 8.426020 7.827606 4.765945 7.323128 4.294904 47 H 13.175535 11.236761 4.714735 11.497067 2.454855 48 H 10.459979 10.014430 6.315977 8.904397 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833758 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9417908062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8996735133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.77D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3479 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3026 2647. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 2 cycles NFock= 2 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 -0.000003473 -0.000002304 2 9 0.000000374 -0.000002242 -0.000000412 3 9 -0.000000327 0.000001986 0.000000460 4 8 -0.000000240 0.000001677 0.000000642 5 7 0.000000255 -0.000000882 0.000003075 6 7 0.000000129 -0.000000390 -0.000001636 7 7 -0.000000113 0.000000492 0.000004234 8 7 0.000000212 -0.000000630 0.000005663 9 7 -0.000000342 0.000001924 -0.000000562 10 6 -0.000000052 0.000000197 0.000000186 11 6 0.000000043 -0.000000398 -0.000001776 12 6 0.000000217 -0.000001241 0.000001514 13 6 -0.000000129 0.000000675 0.000000208 14 6 -0.000000264 0.000001141 -0.000003074 15 6 0.000000070 -0.000001249 -0.000001773 16 6 0.000000089 -0.000000561 0.000000013 17 6 -0.000000388 0.000002379 0.000000603 18 6 0.000000300 -0.000001505 -0.000001757 19 6 0.000000061 -0.000000151 0.000000044 20 6 -0.000000505 0.000002836 0.000000667 21 6 0.000000499 -0.000001742 0.000004231 22 6 0.000000522 -0.000003205 -0.000002208 23 6 -0.000000274 0.000001586 0.000000352 24 6 0.000000058 -0.000000794 -0.000001537 25 6 0.000000078 0.000000539 0.000005474 26 6 0.000000210 -0.000001734 -0.000002024 27 6 -0.000000166 0.000000846 -0.000000785 28 6 0.000000142 -0.000001057 -0.000001702 29 6 -0.000000338 0.000001560 -0.000000581 30 6 -0.000000107 0.000000628 -0.000001051 31 6 -0.000000234 0.000001339 -0.000000760 32 1 0.000000201 -0.000001384 -0.000002154 33 1 0.000000287 -0.000001489 0.000001611 34 1 0.000000474 -0.000002562 0.000001066 35 1 -0.000000428 0.000002161 -0.000002710 36 1 -0.000000361 0.000001737 -0.000003032 37 1 -0.000000214 0.000000696 -0.000004414 38 1 -0.000000277 0.000001789 0.000001900 39 1 -0.000000577 0.000003351 0.000000781 40 1 0.000000191 -0.000001160 -0.000000191 41 1 -0.000000707 0.000004187 0.000000933 42 1 0.000000554 -0.000002829 0.000003754 43 1 0.000000703 -0.000004344 -0.000002311 44 1 -0.000000162 0.000001636 0.000006534 45 1 0.000000482 -0.000003032 -0.000002588 46 1 -0.000000275 0.000001611 -0.000000472 47 1 0.000000279 -0.000001794 -0.000002115 48 1 -0.000000495 0.000002875 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006534 RMS 0.000001798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000050 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= -1.14D-11 DEPred=-2.32D-12 R= 4.90D+00 Trust test= 4.90D+00 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00168 0.00313 0.00360 0.00558 0.00639 Eigenvalues --- 0.00867 0.00957 0.01226 0.01474 0.01519 Eigenvalues --- 0.01722 0.01880 0.01963 0.02098 0.02105 Eigenvalues --- 0.02150 0.02164 0.02180 0.02198 0.02209 Eigenvalues --- 0.02213 0.02223 0.02231 0.02248 0.02263 Eigenvalues --- 0.02271 0.02284 0.02293 0.02323 0.02476 Eigenvalues --- 0.02516 0.02687 0.02956 0.03480 0.03947 Eigenvalues --- 0.04990 0.05261 0.05272 0.05575 0.05613 Eigenvalues --- 0.05703 0.06054 0.06331 0.06541 0.06988 Eigenvalues --- 0.07793 0.08410 0.08479 0.09313 0.12367 Eigenvalues --- 0.14525 0.15378 0.15624 0.15943 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16014 Eigenvalues --- 0.16033 0.16108 0.16183 0.16466 0.17175 Eigenvalues --- 0.17684 0.19496 0.20598 0.21983 0.22202 Eigenvalues --- 0.22872 0.23033 0.23320 0.23945 0.24192 Eigenvalues --- 0.24316 0.24767 0.24855 0.25038 0.25260 Eigenvalues --- 0.25467 0.25891 0.26386 0.26757 0.27418 Eigenvalues --- 0.28808 0.29159 0.29888 0.31157 0.32168 Eigenvalues --- 0.32588 0.32706 0.34043 0.34515 0.34521 Eigenvalues --- 0.34604 0.34657 0.34795 0.34931 0.35124 Eigenvalues --- 0.35482 0.35493 0.35577 0.35630 0.35671 Eigenvalues --- 0.35752 0.35844 0.36062 0.36124 0.36288 Eigenvalues --- 0.36599 0.40638 0.41597 0.42157 0.42582 Eigenvalues --- 0.42928 0.43578 0.44317 0.45957 0.46611 Eigenvalues --- 0.46782 0.46842 0.47567 0.47848 0.48007 Eigenvalues --- 0.48234 0.49061 0.49821 0.50489 0.52050 Eigenvalues --- 0.52524 0.53574 0.55442 0.56403 0.61504 Eigenvalues --- 0.64224 0.65759 1.29290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-6.01438692D-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: 0.35929 0.64071 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000416 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 -0.00000 0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 -0.00000 0.00000 -0.00000 2.65830 R6 1.83769 0.00000 -0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 0.00000 -0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 -0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 -0.00000 0.00000 2.56126 R15 2.19206 0.00000 0.00000 -0.00000 0.00000 2.19206 R16 2.94491 0.00000 -0.00000 0.00000 0.00000 2.94491 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 2.84880 -0.00000 -0.00000 0.00000 0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 -0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 -0.00000 -0.00000 0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 -0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 -0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 -0.00000 -0.00000 0.00000 0.00000 1.95225 A7 1.79218 0.00000 -0.00000 0.00000 0.00000 1.79218 A8 1.79123 -0.00000 -0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 0.00000 0.00000 -0.00000 0.00000 1.87558 A10 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91077 0.00000 -0.00000 -0.00000 -0.00000 1.91077 A14 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 0.00000 0.00000 -0.00000 0.00000 1.94509 A16 1.96070 -0.00000 -0.00000 0.00000 0.00000 1.96070 A17 1.85604 -0.00000 -0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 -0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 -0.00000 0.00000 0.00000 1.89680 A23 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 -0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 -0.00000 0.00000 -0.00000 0.00000 1.94867 A26 1.90709 0.00000 -0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 0.00000 0.00000 -0.00000 0.00000 2.14468 A28 2.10705 -0.00000 -0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 -0.00000 -0.00000 0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 0.00000 -0.00000 0.00000 -0.00000 1.91847 A33 1.90018 -0.00000 -0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 -0.00000 -0.00000 0.00000 0.00000 1.89217 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.723161D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763098 -1.701505 2.596166 2 9 0 -3.549694 -0.999426 1.766637 3 9 0 -6.991891 -0.956782 -1.398846 4 8 0 -0.814837 0.236365 -1.265755 5 7 0 -2.119026 2.019099 0.700644 6 7 0 1.555728 -1.052756 0.249880 7 7 0 -1.848833 2.725733 -0.421638 8 7 0 -3.658598 3.572136 0.623578 9 7 0 8.633006 0.990583 -1.670392 10 6 0 -1.514118 -0.222418 -0.134663 11 6 0 -0.878740 -1.580937 0.288734 12 6 0 -1.367027 0.817477 1.003920 13 6 0 -2.998757 -0.433016 -0.467689 14 6 0 -0.818926 -2.561884 -0.886689 15 6 0 0.489455 -1.408518 0.897778 16 6 0 -3.943050 -0.805876 0.487408 17 6 0 -3.470913 -0.247666 -1.767040 18 6 0 2.658962 -0.984344 1.074869 19 6 0 -5.286157 -0.988157 0.208275 20 6 0 -4.810082 -0.419949 -2.100252 21 6 0 -3.203593 2.529743 1.300547 22 6 0 2.417503 -1.300509 2.383249 23 6 0 -5.695427 -0.787290 -1.100565 24 6 0 3.953999 -0.573999 0.498483 25 6 0 -2.799161 3.644568 -0.421946 26 6 0 5.152193 -0.726536 1.207383 27 6 0 3.990395 -0.017025 -0.785740 28 6 0 6.357601 -0.323767 0.655623 29 6 0 5.190411 0.387245 -1.349061 30 6 0 6.379635 0.236252 -0.627194 31 6 0 7.625818 0.653147 -1.204254 32 1 0 -1.530271 -1.997730 1.061557 33 1 0 -0.312853 1.081527 1.107294 34 1 0 -1.734964 0.429348 1.952546 35 1 0 -0.160240 -2.178850 -1.666878 36 1 0 -1.815057 -2.714623 -1.308697 37 1 0 -0.436407 -3.527127 -0.546856 38 1 0 -1.012602 1.183196 -1.366191 39 1 0 -2.758078 0.032987 -2.532507 40 1 0 -5.983073 -1.274450 0.985463 41 1 0 -5.163997 -0.273631 -3.113402 42 1 0 -3.612909 2.120614 2.212784 43 1 0 3.102411 -1.307342 3.218117 44 1 0 -2.866829 4.390549 -1.200546 45 1 0 5.152725 -1.174186 2.194923 46 1 0 3.064093 0.097053 -1.336050 47 1 0 7.280624 -0.446658 1.210512 48 1 0 5.210055 0.820153 -2.342743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447607 0.000000 3 F 8.755261 4.676626 0.000000 4 O 4.599962 4.266382 6.292640 0.000000 5 N 5.073709 3.506371 6.083465 2.957326 0.000000 6 N 2.560116 5.326230 8.705705 3.094925 4.810747 7 N 5.960684 4.643089 6.400539 2.824648 1.353460 8 N 7.159174 4.713556 5.975964 4.773251 2.188183 9 N 9.348065 12.813723 15.748124 9.486534 11.058293 10 C 3.851082 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107466 6.372450 2.392301 3.829913 12 C 3.663052 2.940562 6.368703 2.407079 1.449611 13 C 5.014760 2.369928 4.133583 2.419605 2.855135 14 C 3.920884 4.115642 6.398762 2.823810 5.019491 15 C 1.745062 4.151746 7.838947 3.014580 4.311796 16 C 5.234199 1.352264 3.588337 3.734376 3.369424 17 C 6.251244 3.613616 3.610499 2.745963 3.613210 18 C 2.534357 6.247093 9.962881 4.363018 5.655959 19 C 6.542505 2.333222 2.343790 4.864660 4.395081 20 C 7.399936 4.108187 2.353817 4.133898 4.586475 21 C 5.942788 3.576598 5.813242 4.189469 1.340495 22 C 1.715573 6.006522 10.146876 5.111285 5.867797 23 C 7.497609 3.587480 1.341089 4.989521 4.889869 24 C 3.981633 7.621982 11.115705 5.148886 6.606562 25 C 7.097829 5.188436 6.301249 4.033039 2.089245 26 C 4.705682 8.724108 12.422731 6.530623 7.788833 27 C 4.968924 8.020765 11.039459 4.835791 6.609097 28 C 6.079665 9.992264 13.521483 7.446429 8.794557 29 C 6.287193 9.381890 12.256320 6.007720 7.764799 30 C 6.759470 10.288289 13.446802 7.222754 8.784584 31 C 8.190513 11.681149 14.707385 8.451162 10.022796 32 H 2.775304 2.360469 6.080004 3.304452 4.075757 33 H 3.334618 3.904131 7.419231 2.568588 2.075250 34 H 3.345907 2.317153 6.386585 3.352810 2.059628 35 H 4.387933 4.966736 6.945268 2.534296 5.202381 36 H 4.787614 3.925372 5.467883 3.116186 5.151502 37 H 3.827570 4.629695 7.092738 3.850181 5.928581 38 H 5.212953 4.584242 6.350785 0.972465 2.488918 39 H 6.458361 4.491678 4.493329 2.328564 3.847895 40 H 6.948925 2.570448 2.608363 5.836198 5.085218 41 H 8.352750 5.191101 2.597613 4.752798 5.392161 42 H 5.822801 3.152410 5.825097 4.845600 2.128041 43 H 2.452463 6.815578 11.105592 6.150851 6.683283 44 H 8.043910 6.190501 6.756435 4.633807 3.130097 45 H 4.439357 8.714704 12.667050 7.041146 8.081355 46 H 4.898133 7.387226 10.111248 3.882067 5.891273 47 H 6.780326 10.858665 14.518047 8.493227 9.731050 48 H 7.108235 9.845358 12.366727 6.148173 8.025902 6 7 8 9 10 6 N 0.000000 7 N 5.130199 0.000000 8 N 6.979861 2.254800 0.000000 9 N 7.612526 10.697620 12.767546 0.000000 10 C 3.203325 2.980937 4.424066 10.334117 0.000000 11 C 2.491409 4.471366 5.864630 10.046104 1.558379 12 C 3.550893 2.430184 3.603346 10.352902 1.548996 13 C 4.652130 3.361866 4.203272 11.780113 1.536037 14 C 3.034508 5.407020 6.926098 10.127845 2.553808 15 C 1.297412 4.929551 6.487560 8.869533 2.546973 16 C 5.509440 4.205279 4.389355 12.885673 2.574316 17 C 5.475696 3.644496 4.510118 12.167475 2.548398 18 C 1.379280 6.026974 7.802354 6.864838 4.411133 19 C 6.842316 5.099507 4.859804 14.184073 3.864225 20 C 6.815211 4.634874 4.968089 13.523720 3.842647 21 C 6.048912 2.199934 1.323593 12.300430 3.533914 22 C 2.314152 6.502279 7.984867 7.766182 4.791639 23 C 7.380611 5.253433 5.111353 14.449551 4.328439 24 C 2.458194 6.738524 8.669355 5.389345 5.515867 25 C 6.440594 1.321886 1.355359 11.802403 4.085027 26 C 3.736013 7.974097 9.820867 4.831785 6.818719 27 C 2.841276 6.461568 8.565940 4.832362 5.546689 28 C 4.873811 8.820742 10.747247 3.509321 7.911939 29 C 4.223877 7.475265 9.609359 3.509806 6.840845 30 C 5.069603 8.599270 10.651697 2.595181 7.922392 31 C 6.470750 9.730216 11.798283 1.159990 9.243867 32 H 3.327940 4.961093 5.978712 10.940099 2.140779 33 H 2.963430 2.720345 4.198942 9.367615 2.164664 34 H 3.990533 3.305011 3.917095 10.997067 2.197729 35 H 2.808308 5.334500 7.110452 9.347005 2.829893 36 H 4.068557 5.512303 6.830495 11.091502 2.771282 37 H 3.275043 6.411620 7.883651 10.194425 3.500352 38 H 3.769282 1.992707 4.082585 9.652326 1.934924 39 H 5.246851 3.540251 4.826736 11.463727 2.713361 40 H 7.577846 5.922275 5.387350 15.027099 4.725781 41 H 7.554694 5.218437 5.569665 13.929745 4.711382 42 H 6.374800 3.227741 2.152807 12.896452 3.924950 43 H 3.356706 7.350396 8.732249 7.730813 5.807800 44 H 7.161864 2.101101 2.150378 12.001113 4.923961 45 H 4.091005 8.430751 10.130948 5.633760 7.125983 46 H 2.472327 5.646498 7.817347 5.650042 4.743987 47 H 5.836489 9.801783 11.668837 3.492021 8.899847 48 H 4.856294 7.559747 9.748101 3.492521 7.153816 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075598 0.000000 15 C 1.507521 2.900490 3.870882 2.495283 0.000000 16 C 3.167047 3.088358 1.393887 3.838210 4.492068 17 C 3.566956 3.638555 1.394847 3.628175 4.912570 18 C 3.672774 4.411369 5.890096 4.293257 2.217667 19 C 4.447829 4.387818 2.448940 4.861246 5.831793 20 C 4.744533 4.798097 2.438510 4.689344 6.168512 21 C 4.829741 2.528403 3.456379 6.032852 5.413938 22 C 3.915463 4.550943 6.181931 4.770539 2.436321 23 C 5.075480 5.073379 2.792502 5.193764 6.529323 24 C 4.940981 5.523133 7.020982 5.352682 3.585935 25 C 5.612395 3.475132 4.082722 6.531260 6.171737 26 C 6.160038 6.702656 8.326465 6.588468 4.722508 27 C 5.225781 5.709750 7.008741 5.442065 4.126387 28 C 7.353891 7.816241 9.424182 7.674010 5.972475 29 C 6.587162 6.980086 8.277205 6.709939 5.511083 30 C 7.538243 7.937828 9.403595 7.727625 6.302779 31 C 8.918949 9.261441 10.705320 9.041625 7.719889 32 H 1.093373 2.820524 2.635028 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184079 2.624484 34 H 2.746386 1.088996 2.863281 4.224671 3.072185 35 H 2.167524 4.191356 3.541634 1.090540 2.755535 36 H 2.171110 4.245545 2.704472 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424209 2.713717 3.780616 3.754825 39 H 3.754473 3.880305 2.130390 3.633508 4.938751 40 H 5.160773 5.067976 3.424295 5.641883 6.474509 41 H 5.625567 5.706122 3.422494 5.392030 7.024176 42 H 4.987898 2.864176 3.752751 6.272070 5.568967 43 H 4.950324 5.421568 7.181494 5.813793 3.495962 44 H 6.467541 4.458241 4.880703 7.254566 7.021166 45 H 6.338578 6.920432 8.607293 6.861680 4.845987 46 H 4.582740 5.062538 6.147616 4.727548 3.726325 47 H 8.289239 8.742001 10.415480 8.629899 6.866073 48 H 7.054313 7.379578 8.512982 7.064480 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630499 6.796654 0.000000 19 C 1.383863 2.783039 7.992241 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512029 4.146751 6.838808 4.231519 4.779845 22 C 6.655487 7.280578 1.367523 8.010896 8.550740 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900461 7.769711 1.475712 9.253985 9.142553 25 C 4.684213 4.172530 7.311524 5.295702 4.835370 26 C 9.124040 9.134247 2.510025 10.489319 10.501494 27 C 8.073583 7.529094 2.484007 9.380063 8.907226 28 C 10.313299 10.122982 3.780484 11.671274 11.503097 29 C 9.392351 8.694615 3.763632 10.680613 10.061098 30 C 10.434854 9.928077 4.269693 11.759587 11.305320 31 C 11.782579 11.147449 5.704861 13.092296 12.514230 32 H 2.751666 3.850944 4.310081 3.981709 4.821160 33 H 4.138222 4.472347 3.619469 5.461280 5.724321 34 H 2.923705 4.160190 4.698449 4.202710 5.157793 35 H 4.564609 3.834065 4.109978 5.586499 4.990248 36 H 3.376042 3.006296 5.356501 4.162983 3.855161 37 H 4.557571 4.631623 4.321695 5.525999 5.585394 38 H 3.997469 2.872514 4.912981 5.045492 4.186857 39 H 3.350781 1.082977 6.587295 3.865980 2.145394 40 H 2.151584 3.865424 8.647365 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413248 4.633347 7.090273 4.059836 5.146840 43 H 7.572764 8.317649 2.212349 8.917909 9.574970 44 H 5.568686 4.711567 8.037496 6.063695 5.265604 45 H 9.261986 9.535340 2.740331 10.627871 10.875428 46 H 7.296597 6.558268 2.673216 8.560917 7.928047 47 H 11.252679 11.158000 4.654811 12.618308 12.535831 48 H 9.717667 8.765322 4.630805 10.952084 10.099495 21 22 23 24 25 21 C 0.000000 22 C 6.887656 0.000000 23 C 4.793462 8.844206 0.000000 24 C 7.842682 2.537908 9.783347 0.000000 25 C 2.091263 7.715989 5.337624 8.015527 0.000000 26 C 8.968344 3.031606 11.090589 1.400527 9.218747 27 C 7.911516 3.763484 9.721500 1.400276 7.722543 28 C 9.998744 4.411698 12.189115 2.421695 10.037685 29 C 9.059251 4.946480 10.951837 2.422008 8.677727 30 C 10.040645 5.207963 12.127606 2.794166 9.793316 31 C 11.272612 6.619176 13.399297 4.229356 10.873858 32 H 4.832715 4.221127 4.846489 5.693969 5.970459 33 H 3.238990 3.841484 6.110582 4.617082 3.884518 34 H 2.644548 4.518948 5.146548 5.956955 4.136226 35 H 6.343379 4.880550 5.735455 4.918465 6.513520 36 H 6.019930 5.791783 4.337650 6.413281 6.495698 37 H 6.910564 4.657054 5.955719 5.393456 7.551914 38 H 3.704743 5.656210 5.087457 5.588548 3.184610 39 H 4.596148 7.261509 3.369174 7.389676 4.183261 40 H 4.721935 8.516112 2.161383 9.973624 6.026178 41 H 5.584356 9.420551 2.144243 9.811920 5.309299 42 H 1.080325 6.935345 4.875558 8.213274 3.150623 43 H 7.626663 1.079884 9.814449 2.942687 8.520565 44 H 3.135518 8.553121 5.900930 8.605645 1.080409 45 H 9.184066 2.744606 11.344264 2.162193 9.659239 46 H 7.221739 4.025474 8.807196 2.146568 6.913624 47 H 10.898894 5.074871 13.184650 3.404355 11.000233 48 H 9.326615 5.884773 11.093080 3.404982 8.707142 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149264 8.073751 7.527732 8.391017 33 H 5.757242 4.827871 6.831823 6.066434 6.965079 34 H 7.023124 6.362169 8.230358 7.672235 8.516986 35 H 6.212289 4.762107 7.163630 5.942669 7.048661 36 H 7.669793 6.422911 8.738826 7.661579 8.736423 37 H 6.492544 5.654596 7.606972 6.901226 7.786392 38 H 6.948026 5.177589 7.789644 6.253895 7.489191 39 H 8.782713 6.971053 9.663698 8.043912 9.336452 40 H 11.150946 10.207269 12.381632 11.535075 12.558639 41 H 11.193662 9.449166 12.122511 10.524419 11.819333 42 H 9.270604 8.448129 10.383198 9.653483 10.557804 43 H 2.929504 4.299338 4.257941 5.300046 5.282925 44 H 9.812613 8.162125 10.524268 8.998200 10.153029 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279448 3.311498 0.000000 34 H 9.881281 2.593543 1.778255 0.000000 35 H 8.298007 3.058455 4.283617 4.731033 0.000000 36 H 10.024116 2.492618 4.743878 4.530637 1.775885 37 H 9.105292 2.474386 4.898078 4.856640 1.774421 38 H 8.656181 4.034876 2.572569 3.479096 3.481420 39 H 10.486856 4.306811 4.508516 4.617312 3.519986 40 H 13.918060 4.511803 6.141406 4.678098 6.462061 41 H 12.964687 5.797133 6.571477 6.157619 5.546158 42 H 11.838014 4.756412 3.632104 2.540626 6.742261 43 H 6.622847 5.156465 4.671862 5.293199 5.938652 44 H 11.138393 6.907503 4.774781 5.187891 7.120399 45 H 4.583638 6.828263 6.011965 7.076039 6.644581 46 H 4.597385 5.589706 4.282859 5.827198 3.960493 47 H 2.675785 8.947619 7.746412 9.088390 8.163720 48 H 2.675810 8.059883 6.517176 8.175300 6.187962 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979979 4.815646 0.000000 39 H 3.152199 4.691202 2.393734 0.000000 40 H 4.970877 6.179648 6.022946 4.948342 0.000000 41 H 4.520044 6.286692 4.733832 2.493972 4.298048 42 H 6.246008 7.042922 4.522102 5.254209 4.318617 43 H 6.830371 5.623673 6.644696 8.319345 9.355845 44 H 7.183410 8.308059 3.708464 4.557883 6.825088 45 H 7.949735 6.655230 7.500003 9.294443 11.201734 46 H 5.631374 5.100099 4.219012 5.944181 9.440426 47 H 9.706776 8.492950 8.835917 10.724542 13.291408 48 H 7.931966 7.348917 6.309272 8.009169 11.863828 41 42 43 44 45 41 H 0.000000 42 H 6.042064 0.000000 43 H 10.463756 7.606385 0.000000 44 H 5.539907 4.166540 9.360681 0.000000 45 H 11.637184 9.364420 2.295310 10.334830 0.000000 46 H 8.426022 7.827603 4.765945 7.323134 4.294904 47 H 13.175536 11.236748 4.714735 11.497068 2.454855 48 H 10.459982 10.014426 6.315977 8.904403 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833757 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9417423017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8996250190 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.77D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3593 839. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3123. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2865 1257. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 2 cycles NFock= 2 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 0.000000552 -0.000003438 -0.000002319 2 9 0.000000377 -0.000002289 -0.000000428 3 9 -0.000000360 0.000002001 0.000000447 4 8 -0.000000280 0.000001689 0.000000596 5 7 0.000000220 -0.000000741 0.000003102 6 7 0.000000139 -0.000000399 -0.000001668 7 7 0.000000030 0.000000636 0.000004471 8 7 -0.000000003 -0.000000719 0.000005587 9 7 -0.000000293 0.000001918 -0.000000591 10 6 -0.000000068 0.000000206 0.000000227 11 6 0.000000055 -0.000000385 -0.000001787 12 6 0.000000191 -0.000001196 0.000001496 13 6 -0.000000115 0.000000634 0.000000211 14 6 -0.000000272 0.000001141 -0.000003067 15 6 0.000000027 -0.000001268 -0.000001730 16 6 0.000000161 -0.000000573 0.000000022 17 6 -0.000000411 0.000002417 0.000000584 18 6 0.000000370 -0.000001500 -0.000001707 19 6 -0.000000008 -0.000000204 -0.000000017 20 6 -0.000000495 0.000002887 0.000000674 21 6 0.000000502 -0.000001969 0.000004165 22 6 0.000000507 -0.000003210 -0.000002226 23 6 -0.000000226 0.000001563 0.000000397 24 6 0.000000055 -0.000000813 -0.000001541 25 6 0.000000248 0.000000523 0.000005389 26 6 0.000000185 -0.000001775 -0.000002062 27 6 -0.000000171 0.000000889 -0.000000724 28 6 0.000000149 -0.000001085 -0.000001818 29 6 -0.000000250 0.000001613 -0.000000526 30 6 -0.000000014 0.000000645 -0.000001088 31 6 -0.000000428 0.000001304 -0.000000675 32 1 0.000000204 -0.000001401 -0.000002142 33 1 0.000000283 -0.000001503 0.000001605 34 1 0.000000470 -0.000002562 0.000001068 35 1 -0.000000434 0.000002161 -0.000002707 36 1 -0.000000367 0.000001734 -0.000003030 37 1 -0.000000208 0.000000695 -0.000004414 38 1 -0.000000241 0.000001789 0.000001908 39 1 -0.000000574 0.000003399 0.000000805 40 1 0.000000206 -0.000001184 -0.000000190 41 1 -0.000000713 0.000004222 0.000000948 42 1 0.000000503 -0.000002843 0.000003720 43 1 0.000000700 -0.000004342 -0.000002315 44 1 -0.000000166 0.000001674 0.000006534 45 1 0.000000490 -0.000003071 -0.000002600 46 1 -0.000000294 0.000001661 -0.000000463 47 1 0.000000276 -0.000001840 -0.000002132 48 1 -0.000000508 0.000002911 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006534 RMS 0.000001805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000511 RMS 0.000000097 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= -1.00D-11 DEPred=-4.72D-12 R= 2.12D+00 Trust test= 2.12D+00 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00187 0.00309 0.00330 0.00567 0.00680 Eigenvalues --- 0.00864 0.00981 0.01206 0.01483 0.01515 Eigenvalues --- 0.01716 0.01873 0.01966 0.02100 0.02110 Eigenvalues --- 0.02150 0.02164 0.02183 0.02200 0.02211 Eigenvalues --- 0.02212 0.02220 0.02231 0.02249 0.02262 Eigenvalues --- 0.02272 0.02284 0.02292 0.02322 0.02479 Eigenvalues --- 0.02517 0.02691 0.02995 0.03536 0.03927 Eigenvalues --- 0.04980 0.05251 0.05326 0.05545 0.05613 Eigenvalues --- 0.05702 0.06056 0.06440 0.06508 0.07000 Eigenvalues --- 0.07773 0.08383 0.08463 0.09320 0.12412 Eigenvalues --- 0.14696 0.15186 0.15519 0.15960 0.15984 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16013 Eigenvalues --- 0.16031 0.16098 0.16177 0.16460 0.17170 Eigenvalues --- 0.17615 0.19506 0.20805 0.21992 0.22200 Eigenvalues --- 0.22877 0.23164 0.23265 0.23842 0.24090 Eigenvalues --- 0.24273 0.24714 0.24851 0.25023 0.25330 Eigenvalues --- 0.25621 0.25908 0.26448 0.26654 0.27577 Eigenvalues --- 0.28815 0.29371 0.29884 0.31095 0.32070 Eigenvalues --- 0.32558 0.32907 0.34142 0.34512 0.34518 Eigenvalues --- 0.34599 0.34662 0.34817 0.34951 0.35127 Eigenvalues --- 0.35480 0.35491 0.35580 0.35621 0.35672 Eigenvalues --- 0.35759 0.35807 0.36062 0.36077 0.36271 Eigenvalues --- 0.36654 0.40507 0.41558 0.42151 0.42636 Eigenvalues --- 0.43051 0.43556 0.44331 0.46053 0.46384 Eigenvalues --- 0.46669 0.46842 0.47556 0.47829 0.48049 Eigenvalues --- 0.48175 0.49015 0.50095 0.50411 0.52010 Eigenvalues --- 0.52509 0.53569 0.55377 0.56379 0.61433 Eigenvalues --- 0.64068 0.65958 1.28975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.71146026D-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: 0.54018 0.45982 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002441 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 3.29769 -0.00000 0.00000 -0.00000 0.00000 3.29769 R2 3.24196 0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 -0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 -0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 -0.00000 0.00000 0.00000 2.56126 R15 2.19206 0.00000 -0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 -0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 -0.00000 -0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 R30 2.62807 0.00000 -0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 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0.00100 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 -0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 -0.00000 0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 0.00000 -0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 -0.00000 -0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.741569D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763103 -1.701488 2.596174 2 9 0 -3.549700 -0.999453 1.766628 3 9 0 -6.991882 -0.956785 -1.398872 4 8 0 -0.814831 0.236382 -1.265735 5 7 0 -2.119038 2.019100 0.700663 6 7 0 1.555731 -1.052751 0.249884 7 7 0 -1.848827 2.725747 -0.421606 8 7 0 -3.658630 3.572116 0.623571 9 7 0 8.633011 0.990548 -1.670420 10 6 0 -1.514119 -0.222411 -0.134651 11 6 0 -0.878737 -1.580929 0.288742 12 6 0 -1.367039 0.817479 1.003940 13 6 0 -2.998755 -0.433012 -0.467687 14 6 0 -0.818923 -2.561873 -0.886683 15 6 0 0.489458 -1.408508 0.897785 16 6 0 -3.943050 -0.805889 0.487399 17 6 0 -3.470904 -0.247646 -1.767038 18 6 0 2.658966 -0.984336 1.074871 19 6 0 -5.286155 -0.988173 0.208257 20 6 0 -4.810071 -0.419930 -2.100260 21 6 0 -3.203629 2.529724 1.300542 22 6 0 2.417508 -1.300494 2.383252 23 6 0 -5.695419 -0.787290 -1.100582 24 6 0 3.954004 -0.573999 0.498480 25 6 0 -2.799168 3.644569 -0.421931 26 6 0 5.152196 -0.726513 1.207387 27 6 0 3.990401 -0.017055 -0.785757 28 6 0 6.357604 -0.323753 0.655621 29 6 0 5.190417 0.387206 -1.349084 30 6 0 6.379639 0.236235 -0.627209 31 6 0 7.625822 0.653121 -1.204277 32 1 0 -1.530267 -1.997725 1.061565 33 1 0 -0.312867 1.081531 1.107323 34 1 0 -1.734983 0.429343 1.952560 35 1 0 -0.160238 -2.178836 -1.666872 36 1 0 -1.815053 -2.714613 -1.308690 37 1 0 -0.436401 -3.527116 -0.546852 38 1 0 -1.012594 1.183214 -1.366164 39 1 0 -2.758068 0.033021 -2.532499 40 1 0 -5.983074 -1.274481 0.985437 41 1 0 -5.163981 -0.273600 -3.113409 42 1 0 -3.612961 2.120582 2.212766 43 1 0 3.102416 -1.307326 3.218121 44 1 0 -2.866826 4.390556 -1.200525 45 1 0 5.152727 -1.174139 2.194938 46 1 0 3.064100 0.097006 -1.336072 47 1 0 7.280626 -0.446627 1.210516 48 1 0 5.210062 0.820090 -2.342776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447613 0.000000 3 F 8.755270 4.676625 0.000000 4 O 4.599951 4.266383 6.292640 0.000000 5 N 5.073703 3.506386 6.083465 2.957324 0.000000 6 N 2.560116 5.326235 8.705704 3.094920 4.810758 7 N 5.960669 4.643108 6.400554 2.824649 1.353460 8 N 7.159174 4.713565 5.975934 4.773237 2.188183 9 N 9.348066 12.813737 15.748115 9.486531 11.058323 10 C 3.851079 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107459 6.372451 2.392301 3.829913 12 C 3.663046 2.940568 6.368702 2.407079 1.449611 13 C 5.014763 2.369928 4.133583 2.419605 2.855136 14 C 3.920887 4.115624 6.398755 2.823814 5.019490 15 C 1.745062 4.151748 7.838949 3.014573 4.311799 16 C 5.234205 1.352264 3.588337 3.734376 3.369432 17 C 6.251247 3.613616 3.610499 2.745963 3.613203 18 C 2.534357 6.247102 9.962883 4.363010 5.655969 19 C 6.542514 2.333222 2.343790 4.864661 4.395087 20 C 7.399942 4.108187 2.353817 4.133899 4.586469 21 C 5.942791 3.576603 5.813212 4.189457 1.340496 22 C 1.715573 6.006532 10.146882 5.111273 5.867799 23 C 7.497617 3.587481 1.341089 4.989521 4.889869 24 C 3.981633 7.621993 11.115704 5.148879 6.606578 25 C 7.097820 5.188451 6.301247 4.033031 2.089245 26 C 4.705682 8.724118 12.422731 6.530614 7.788838 27 C 4.968925 8.020779 11.039453 4.835790 6.609131 28 C 6.079666 9.992276 13.521480 7.446421 8.794569 29 C 6.287194 9.381904 12.256312 6.007720 7.764835 30 C 6.759471 10.288302 13.446796 7.222750 8.784610 31 C 8.190514 11.681163 14.707377 8.451158 10.022824 32 H 2.775306 2.360459 6.080012 3.304452 4.075756 33 H 3.334603 3.904134 7.419230 2.568589 2.075250 34 H 3.345910 2.317159 6.386582 3.352811 2.059629 35 H 4.387935 4.966721 6.945257 2.534300 5.202383 36 H 4.787617 3.925347 5.467874 3.116193 5.151500 37 H 3.827576 4.629675 7.092733 3.850184 5.928581 38 H 5.212938 4.584248 6.350791 0.972465 2.488915 39 H 6.458362 4.491678 4.493329 2.328565 3.847884 40 H 6.948935 2.570449 2.608362 5.836198 5.085228 41 H 8.352755 5.191101 2.597614 4.752798 5.392152 42 H 5.822813 3.152405 5.825051 4.845587 2.128041 43 H 2.452462 6.815590 11.105600 6.150839 6.683284 44 H 8.043898 6.190518 6.756439 4.633799 3.130097 45 H 4.439357 8.714712 12.667053 7.041135 8.081349 46 H 4.898135 7.387240 10.111241 3.882072 5.891320 47 H 6.780327 10.858675 14.518045 8.493218 9.731055 48 H 7.108236 9.845373 12.366716 6.148176 8.025949 6 7 8 9 10 6 N 0.000000 7 N 5.130201 0.000000 8 N 6.979871 2.254800 0.000000 9 N 7.612525 10.697635 12.767590 0.000000 10 C 3.203328 2.980941 4.424055 10.334123 0.000000 11 C 2.491409 4.471368 5.864622 10.046102 1.558379 12 C 3.550908 2.430183 3.603345 10.352930 1.548996 13 C 4.652131 3.361877 4.203253 11.780113 1.536037 14 C 3.034504 5.407026 6.926083 10.127832 2.553808 15 C 1.297412 4.929547 6.487561 8.869533 2.546973 16 C 5.509442 4.205297 4.389347 12.885678 2.574316 17 C 5.475695 3.644501 4.510082 12.167466 2.548399 18 C 1.379280 6.026970 7.802369 6.864838 4.411135 19 C 6.842317 5.099525 4.859790 14.184074 3.864225 20 C 6.815209 4.634882 4.968049 13.523708 3.842647 21 C 6.048926 2.199934 1.323593 12.300477 3.533902 22 C 2.314152 6.502266 7.984877 7.766184 4.791638 23 C 7.380610 5.253447 5.111324 14.449545 4.328439 24 C 2.458193 6.738525 8.669378 5.389345 5.515871 25 C 6.440597 1.321886 1.355359 11.802427 4.085023 26 C 3.736015 7.974086 9.820881 4.831785 6.818720 27 C 2.841273 6.461590 8.565981 4.832362 5.546697 28 C 4.873812 8.820736 10.747268 3.509321 7.911941 29 C 4.223874 7.475289 9.609404 3.509806 6.840853 30 C 5.069602 8.599279 10.651733 2.595181 7.922398 31 C 6.470749 9.730228 11.798323 1.159990 9.243872 32 H 3.327940 4.961095 5.978703 10.940098 2.140779 33 H 2.963447 2.720339 4.198948 9.367651 2.164664 34 H 3.990552 3.305011 3.917097 10.997102 2.197729 35 H 2.808303 5.334506 7.110438 9.346990 2.829893 36 H 4.068553 5.512312 6.830474 11.091489 2.771282 37 H 3.275036 6.411624 7.883638 10.194407 3.500352 38 H 3.769276 1.992707 4.082573 9.652326 1.934924 39 H 5.246848 3.540249 4.826695 11.463713 2.713361 40 H 7.577848 5.922296 5.387345 15.027105 4.725781 41 H 7.554691 5.218442 5.569618 13.929727 4.711382 42 H 6.374819 3.227741 2.152807 12.896509 3.924935 43 H 3.356706 7.350381 8.732261 7.730817 5.807797 44 H 7.161863 2.101101 2.150378 12.001130 4.923958 45 H 4.091009 8.430728 10.130950 5.633759 7.125981 46 H 2.472322 5.646537 7.817397 5.650042 4.743999 47 H 5.836490 9.801770 11.668853 3.492021 8.899847 48 H 4.856290 7.559784 9.748157 3.492521 7.153826 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910870 3.075593 0.000000 15 C 1.507521 2.900495 3.870883 2.495283 0.000000 16 C 3.167044 3.088361 1.393887 3.838197 4.492070 17 C 3.566960 3.638551 1.394847 3.628178 4.912571 18 C 3.672774 4.411382 5.890098 4.293254 2.217667 19 C 4.447827 4.387819 2.448940 4.861233 5.831795 20 C 4.744537 4.798094 2.438510 4.689345 6.168514 21 C 4.829734 2.528402 3.456358 6.032838 5.413943 22 C 3.915463 4.550946 6.181932 4.770539 2.436321 23 C 5.075481 5.073378 2.792502 5.193758 6.529325 24 C 4.940980 5.523151 7.020983 5.352676 3.585935 25 C 5.612392 3.475131 4.082719 6.531255 6.171734 26 C 6.160040 6.702666 8.326465 6.588470 4.722510 27 C 5.225778 5.709783 7.008743 5.442047 4.126386 28 C 7.353892 7.816255 9.424182 7.674009 5.972476 29 C 6.587159 6.980120 8.277206 6.709921 5.511082 30 C 7.538241 7.937854 9.403596 7.727615 6.302779 31 C 8.918947 9.261468 10.705320 9.041613 7.719888 32 H 1.093373 2.820520 2.635032 2.149405 2.110281 33 H 2.842354 1.091646 3.462440 4.184082 2.624486 34 H 2.746387 1.088996 2.863280 4.224671 3.072196 35 H 2.167524 4.191360 3.541627 1.090540 2.755535 36 H 2.171110 4.245544 2.704466 1.092564 3.447494 37 H 2.163682 4.706011 4.018134 1.092475 2.726296 38 H 3.224457 2.424208 2.713721 3.780620 3.754817 39 H 3.754479 3.880300 2.130390 3.633520 4.938752 40 H 5.160770 5.067979 3.424295 5.641868 6.474512 41 H 5.625572 5.706118 3.422494 5.392035 7.024177 42 H 4.987888 2.864176 3.752722 6.272050 5.568976 43 H 4.950323 5.421570 7.181496 5.813794 3.495962 44 H 6.467538 4.458240 4.880703 7.254562 7.021160 45 H 6.338582 6.920432 8.607293 6.861691 4.845990 46 H 4.582734 5.062581 6.147619 4.727521 3.726322 47 H 8.289241 8.742011 10.415480 8.629901 6.866075 48 H 7.054308 7.379619 8.512984 7.064456 6.144265 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630505 6.796652 0.000000 19 C 1.383863 2.783039 7.992245 0.000000 20 C 2.756205 1.390714 8.135511 2.424625 0.000000 21 C 3.512017 4.146718 6.838828 4.231501 4.779809 22 C 6.655494 7.280577 1.367523 8.010904 8.550742 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900466 7.769706 1.475712 9.253988 9.142548 25 C 4.684221 4.172515 7.311526 5.295709 4.835356 26 C 9.124045 9.134242 2.510026 10.489323 10.501490 27 C 8.073589 7.529088 2.484006 9.380065 8.907218 28 C 10.313304 10.122976 3.780484 11.671277 11.503091 29 C 9.392357 8.694608 3.763632 10.680615 10.061088 30 C 10.434860 9.928069 4.269693 11.759589 11.305311 31 C 11.782584 11.147440 5.704861 13.092298 12.514219 32 H 2.751665 3.850954 4.310082 3.981711 4.821171 33 H 4.138223 4.472345 3.619482 5.461281 5.724318 34 H 2.923706 4.160186 4.698470 4.202710 5.157788 35 H 4.564596 3.834063 4.109975 5.586485 4.990243 36 H 3.376024 3.006302 5.356498 4.162964 3.855164 37 H 4.557558 4.631629 4.321691 5.525987 5.585398 38 H 3.997475 2.872517 4.912971 5.045498 4.186861 39 H 3.350781 1.082977 6.587290 3.865980 2.145394 40 H 2.151584 3.865424 8.647372 1.082440 3.409944 41 H 3.839248 2.163307 8.901986 3.399854 1.083114 42 H 3.413222 4.633306 7.090302 4.059802 5.146792 43 H 7.572772 8.317648 2.212349 8.917918 9.574972 44 H 5.568697 4.711556 8.037492 6.063707 5.265596 45 H 9.261991 9.535338 2.740332 10.627876 10.875427 46 H 7.296604 6.558262 2.673216 8.560919 7.928038 47 H 11.252683 11.157994 4.654811 12.618311 12.535825 48 H 9.717673 8.765313 4.630805 10.952085 10.099482 21 22 23 24 25 21 C 0.000000 22 C 6.887671 0.000000 23 C 4.793433 8.844212 0.000000 24 C 7.842710 2.537909 9.783346 0.000000 25 C 2.091263 7.715984 5.337622 8.015535 0.000000 26 C 8.968365 3.031605 11.090590 1.400527 9.218743 27 C 7.911560 3.763486 9.721496 1.400276 7.722571 28 C 9.998771 4.411699 12.189113 2.421696 10.037688 29 C 9.059299 4.946482 10.951832 2.422008 8.677759 30 C 10.040684 5.207965 12.127602 2.794166 9.793334 31 C 11.272656 6.619177 13.399291 4.229356 10.873879 32 H 4.832705 4.221128 4.846496 5.693969 5.970456 33 H 3.238997 3.841482 6.110581 4.617104 3.884517 34 H 2.644550 4.518962 5.146545 5.956980 4.136227 35 H 6.343367 4.880550 5.735444 4.918458 6.513515 36 H 6.019909 5.791783 4.337641 6.413276 6.495692 37 H 6.910551 4.657055 5.955715 5.393447 7.551909 38 H 3.704732 5.656194 5.087463 5.588540 3.184602 39 H 4.596113 7.261505 3.369173 7.389669 4.183236 40 H 4.721925 8.516123 2.161383 9.973631 6.026191 41 H 5.584315 9.420551 2.144243 9.811913 5.309279 42 H 1.080325 6.935372 4.875513 8.213312 3.150623 43 H 7.626681 1.079884 9.814456 2.942689 8.520559 44 H 3.135518 8.553110 5.900933 8.605645 1.080409 45 H 9.184075 2.744604 11.344267 2.162193 9.659223 46 H 7.221792 4.025476 8.807191 2.146568 6.913666 47 H 10.898916 5.074870 13.184649 3.404355 11.000228 48 H 9.326672 5.884775 11.093072 3.404982 8.707187 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803863 6.149262 8.073752 7.527729 8.391016 33 H 5.757252 4.827914 6.831840 6.066478 6.965111 34 H 7.023142 6.362207 8.230381 7.672274 8.517018 35 H 6.212291 4.762086 7.163628 5.942648 7.048649 36 H 7.669795 6.422895 8.738824 7.661561 8.736413 37 H 6.492546 5.654572 7.606969 6.901201 7.786378 38 H 6.948011 5.177593 7.789633 6.253900 7.489188 39 H 8.782705 6.971043 9.663688 8.043900 9.336440 40 H 11.150953 10.207274 12.381639 11.535080 12.558645 41 H 11.193656 9.449153 12.122501 10.524403 11.819319 42 H 9.270637 8.448179 10.383238 9.653539 10.557854 43 H 2.929503 4.299343 4.257941 5.300051 5.282928 44 H 9.812602 8.162146 10.524262 8.998224 10.153038 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392272 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797703 0.000000 33 H 8.279482 3.311491 0.000000 34 H 9.881314 2.593538 1.778254 0.000000 35 H 8.297994 3.058455 4.283625 4.731037 0.000000 36 H 10.024104 2.492617 4.743880 4.530632 1.775885 37 H 9.105275 2.474386 4.898079 4.856639 1.774421 38 H 8.656179 4.034876 2.572566 3.479094 3.481425 39 H 10.486843 4.306822 4.508512 4.617307 3.519991 40 H 13.918065 4.511803 6.141408 4.678099 6.462045 41 H 12.964670 5.797145 6.571474 6.157613 5.546156 42 H 11.838068 4.756398 3.632113 2.540629 6.742246 43 H 6.622850 5.156465 4.671858 5.293212 5.938652 44 H 11.138407 6.907501 4.774779 5.187892 7.120394 45 H 4.583638 6.828268 6.011961 7.076048 6.644591 46 H 4.597384 5.589702 4.282917 5.827242 3.960460 47 H 2.675786 8.947621 7.746422 9.088408 8.163722 48 H 2.675810 8.059879 6.517230 8.175344 6.187933 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979988 4.815649 0.000000 39 H 3.152218 4.691215 2.393734 0.000000 40 H 4.970855 6.179632 6.022953 4.948342 0.000000 41 H 4.520053 6.286700 4.733835 2.493971 4.298048 42 H 6.245978 7.042905 4.522091 5.254169 4.318590 43 H 6.830372 5.623675 6.644679 8.319340 9.355858 44 H 7.183408 8.308055 3.708457 4.557861 6.825106 45 H 7.949745 6.655244 7.499983 9.294438 11.201742 46 H 5.631349 5.100063 4.219027 5.944171 9.440431 47 H 9.706778 8.492953 8.835901 10.724532 13.291415 48 H 7.931942 7.348883 6.309285 8.009155 11.863832 41 42 43 44 45 41 H 0.000000 42 H 6.042013 0.000000 43 H 10.463756 7.606416 0.000000 44 H 5.539892 4.166540 9.360670 0.000000 45 H 11.637182 9.364443 2.295303 10.334807 0.000000 46 H 8.426008 7.827659 4.765950 7.323170 4.294904 47 H 13.175527 11.236783 4.714734 11.497053 2.454855 48 H 10.459962 10.014488 6.315983 8.904442 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833759 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9417555303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8996382113 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 4.22D-15 for 3117. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3117. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3610 233. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000507 -0.000003377 -0.000002317 2 9 0.000000390 -0.000002256 -0.000000238 3 9 -0.000000368 0.000002003 0.000000441 4 8 -0.000000344 0.000001624 0.000000688 5 7 -0.000000189 -0.000000993 0.000003334 6 7 -0.000000340 -0.000000547 -0.000001466 7 7 0.000000099 0.000000571 0.000003781 8 7 0.000000613 -0.000001038 0.000005682 9 7 -0.000000584 0.000001889 -0.000000446 10 6 0.000000047 0.000000068 0.000000167 11 6 0.000000030 -0.000000367 -0.000001771 12 6 0.000000467 -0.000001477 0.000001411 13 6 -0.000000144 0.000000707 0.000000203 14 6 -0.000000275 0.000001173 -0.000003092 15 6 0.000000537 -0.000001115 -0.000002041 16 6 0.000000227 -0.000000508 -0.000000150 17 6 -0.000000393 0.000002448 0.000000611 18 6 -0.000000012 -0.000001480 -0.000001820 19 6 -0.000000144 -0.000000148 -0.000000097 20 6 -0.000000444 0.000002836 0.000000657 21 6 0.000000311 -0.000001365 0.000004284 22 6 0.000000564 -0.000003343 -0.000001921 23 6 -0.000000202 0.000001542 0.000000518 24 6 0.000000293 -0.000000832 -0.000001528 25 6 -0.000000176 0.000000747 0.000005672 26 6 0.000000450 -0.000001740 -0.000002042 27 6 -0.000000180 0.000001030 -0.000001013 28 6 -0.000000010 -0.000001059 -0.000001867 29 6 -0.000000197 0.000001550 -0.000000426 30 6 -0.000000242 0.000000616 -0.000000975 31 6 0.000000095 0.000001372 -0.000000916 32 1 0.000000195 -0.000001417 -0.000002124 33 1 0.000000315 -0.000001418 0.000001649 34 1 0.000000393 -0.000002527 0.000001074 35 1 -0.000000452 0.000002153 -0.000002672 36 1 -0.000000370 0.000001711 -0.000003048 37 1 -0.000000196 0.000000693 -0.000004451 38 1 -0.000000253 0.000001829 0.000001890 39 1 -0.000000580 0.000003342 0.000000782 40 1 0.000000230 -0.000001157 -0.000000175 41 1 -0.000000713 0.000004194 0.000000938 42 1 0.000000558 -0.000002814 0.000003665 43 1 0.000000762 -0.000004328 -0.000002308 44 1 -0.000000145 0.000001584 0.000006552 45 1 0.000000446 -0.000003109 -0.000002543 46 1 -0.000000338 0.000001636 -0.000000442 47 1 0.000000278 -0.000001834 -0.000002125 48 1 -0.000000515 0.000002928 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006552 RMS 0.000001805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000068 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= 1.36D-12 DEPred=-2.74D-11 R=-4.98D-02 Trust test=-4.98D-02 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00208 0.00311 0.00406 0.00517 0.00665 Eigenvalues --- 0.00862 0.00955 0.01179 0.01483 0.01506 Eigenvalues --- 0.01725 0.01876 0.01971 0.02096 0.02104 Eigenvalues --- 0.02151 0.02164 0.02181 0.02196 0.02208 Eigenvalues --- 0.02212 0.02222 0.02230 0.02248 0.02261 Eigenvalues --- 0.02272 0.02284 0.02292 0.02322 0.02474 Eigenvalues --- 0.02516 0.02686 0.02955 0.03536 0.03930 Eigenvalues --- 0.04994 0.05254 0.05302 0.05555 0.05612 Eigenvalues --- 0.05701 0.06035 0.06430 0.06541 0.07026 Eigenvalues --- 0.07774 0.08336 0.08443 0.09317 0.12392 Eigenvalues --- 0.14526 0.15234 0.15433 0.15935 0.15983 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16033 0.16104 0.16171 0.16458 0.17163 Eigenvalues --- 0.17585 0.19515 0.20718 0.21980 0.22176 Eigenvalues --- 0.22877 0.23035 0.23249 0.23961 0.24114 Eigenvalues --- 0.24197 0.24720 0.24854 0.25022 0.25287 Eigenvalues --- 0.25662 0.25887 0.26425 0.26744 0.27480 Eigenvalues --- 0.28829 0.29146 0.29885 0.31000 0.32051 Eigenvalues --- 0.32407 0.32781 0.33973 0.34514 0.34516 Eigenvalues --- 0.34604 0.34661 0.34853 0.34961 0.35080 Eigenvalues --- 0.35454 0.35491 0.35576 0.35618 0.35664 Eigenvalues --- 0.35747 0.35823 0.36056 0.36082 0.36274 Eigenvalues --- 0.36661 0.40614 0.41508 0.42147 0.42613 Eigenvalues --- 0.42843 0.43548 0.44169 0.45959 0.46319 Eigenvalues --- 0.46626 0.46836 0.47588 0.47812 0.47941 Eigenvalues --- 0.48158 0.49019 0.49810 0.50378 0.52071 Eigenvalues --- 0.52565 0.53577 0.55384 0.56401 0.61413 Eigenvalues --- 0.64251 0.66088 1.29086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-6.35979167D-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= 2.07741719D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004093 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 3.29769 0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84880 0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 -0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 0.00000 0.00000 -0.00000 -0.00000 1.91077 A14 1.92111 -0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 -0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 -0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 -0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 0.00000 0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 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2.11087 A59 2.25126 0.00000 0.00000 -0.00000 -0.00000 2.25126 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08399 -0.00000 0.00000 0.00000 0.00000 2.08399 A62 2.13095 0.00000 0.00000 -0.00000 -0.00000 2.13095 A63 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 0.00000 0.00000 -0.00000 -0.00000 2.08475 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00264 -0.00000 0.00000 -0.00000 -0.00000 2.00264 A67 2.12366 0.00000 0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 0.00000 0.00000 0.00000 0.00000 2.15687 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A71 2.07407 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 0.00000 0.00000 -0.00000 -0.00000 2.07771 A74 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A75 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A76 2.09904 -0.00000 0.00000 0.00000 0.00000 2.09904 A77 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A78 2.08828 0.00000 0.00000 -0.00000 -0.00000 2.08828 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A81 2.09729 -0.00000 0.00000 0.00000 0.00000 2.09729 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D3 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84307 0.00000 0.00000 -0.00001 -0.00001 -2.84308 D6 -0.75733 0.00000 0.00000 -0.00001 -0.00001 -0.75733 D7 1.35589 -0.00000 0.00000 -0.00001 -0.00001 1.35588 D8 3.03741 0.00000 0.00000 0.00001 0.00001 3.03743 D9 0.00984 0.00000 0.00000 -0.00000 -0.00000 0.00984 D10 -1.02799 0.00000 0.00000 0.00001 0.00001 -1.02798 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0.00000 -0.00000 -0.00000 3.13860 D30 -0.92101 0.00000 0.00000 0.00001 0.00001 -0.92101 D31 1.25063 0.00000 0.00000 0.00001 0.00001 1.25064 D32 -2.98689 0.00000 0.00000 0.00001 0.00001 -2.98689 D33 -2.99182 0.00000 0.00000 0.00001 0.00001 -2.99181 D34 -0.82017 0.00000 0.00000 0.00001 0.00001 -0.82017 D35 1.22549 0.00000 0.00000 0.00001 0.00001 1.22549 D36 1.17501 0.00000 0.00000 0.00001 0.00001 1.17502 D37 -2.93653 0.00000 0.00000 0.00001 0.00001 -2.93652 D38 -0.89087 0.00000 0.00000 0.00001 0.00001 -0.89086 D39 1.23023 0.00000 0.00000 0.00000 0.00000 1.23023 D40 -0.85392 0.00000 0.00000 0.00000 0.00000 -0.85392 D41 -2.96111 0.00000 0.00000 0.00000 0.00000 -2.96111 D42 -2.99817 -0.00000 0.00000 0.00000 0.00000 -2.99817 D43 1.20087 -0.00000 0.00000 0.00000 0.00000 1.20087 D44 -0.90632 -0.00000 0.00000 0.00000 0.00000 -0.90632 D45 -0.88798 0.00000 0.00000 0.00000 0.00000 -0.88798 D46 -2.97212 0.00000 0.00000 0.00000 0.00000 -2.97212 D47 1.20387 0.00000 0.00000 0.00000 0.00000 1.20387 D48 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0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12333 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92637 0.00000 0.00000 0.00005 0.00005 -2.92632 D90 0.21685 0.00000 0.00000 0.00005 0.00005 0.21690 D91 0.22990 0.00000 0.00000 0.00006 0.00006 0.22996 D92 -2.91007 0.00000 0.00000 0.00006 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 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13064 0.00000 0.00000 0.00000 0.00000 -3.13064 D102 0.02404 0.00000 0.00000 0.00001 0.00001 0.02405 D103 0.00933 -0.00000 0.00000 0.00000 0.00000 0.00933 D104 -3.11917 -0.00000 0.00000 0.00000 0.00000 -3.11917 D105 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D106 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D107 -0.00719 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13695 0.00000 0.00000 -0.00000 -0.00000 3.13695 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 3.12347 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 -0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 0.00000 0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 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 0.000041 0.000004 NO Predicted change in Energy=-2.561447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763099 -1.701501 2.596171 2 9 0 -3.549694 -0.999423 1.766639 3 9 0 -6.991891 -0.956784 -1.398844 4 8 0 -0.814835 0.236357 -1.265755 5 7 0 -2.119023 2.019100 0.700635 6 7 0 1.555727 -1.052756 0.249883 7 7 0 -1.848826 2.725731 -0.421648 8 7 0 -3.658595 3.572137 0.623560 9 7 0 8.633002 0.990593 -1.670391 10 6 0 -1.514118 -0.222421 -0.134662 11 6 0 -0.878741 -1.580939 0.288741 12 6 0 -1.367027 0.817478 1.003917 13 6 0 -2.998757 -0.433019 -0.467688 14 6 0 -0.818928 -2.561890 -0.886678 15 6 0 0.489454 -1.408517 0.897784 16 6 0 -3.943050 -0.805876 0.487409 17 6 0 -3.470912 -0.247671 -1.767039 18 6 0 2.658961 -0.984343 1.074871 19 6 0 -5.286157 -0.988157 0.208277 20 6 0 -4.810082 -0.419954 -2.100251 21 6 0 -3.203593 2.529747 1.300533 22 6 0 2.417505 -1.300506 2.383252 23 6 0 -5.695427 -0.787292 -1.100563 24 6 0 3.953998 -0.573998 0.498483 25 6 0 -2.799155 3.644565 -0.421962 26 6 0 5.152197 -0.726571 1.207368 27 6 0 3.990387 -0.016985 -0.785723 28 6 0 6.357604 -0.323800 0.655607 29 6 0 5.190402 0.387287 -1.349044 30 6 0 6.379632 0.236257 -0.627193 31 6 0 7.625814 0.653154 -1.204253 32 1 0 -1.530272 -1.997727 1.061566 33 1 0 -0.312853 1.081528 1.107292 34 1 0 -1.734966 0.429353 1.952544 35 1 0 -0.160241 -2.178860 -1.666868 36 1 0 -1.815059 -2.714630 -1.308685 37 1 0 -0.436411 -3.527132 -0.546840 38 1 0 -1.012599 1.183188 -1.366195 39 1 0 -2.758077 0.032979 -2.532508 40 1 0 -5.983073 -1.274447 0.985465 41 1 0 -5.163996 -0.273638 -3.113401 42 1 0 -3.612911 2.120621 2.212770 43 1 0 3.102414 -1.307336 3.218119 44 1 0 -2.866820 4.390544 -1.200564 45 1 0 5.152733 -1.174254 2.194893 46 1 0 3.064081 0.097120 -1.336020 47 1 0 7.280632 -0.446720 1.210483 48 1 0 5.210042 0.820224 -2.342713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447609 0.000000 3 F 8.755263 4.676625 0.000000 4 O 4.599961 4.266382 6.292641 0.000000 5 N 5.073713 3.506374 6.083465 2.957325 0.000000 6 N 2.560116 5.326228 8.705704 3.094920 4.810745 7 N 5.960685 4.643094 6.400542 2.824648 1.353460 8 N 7.159178 4.713560 5.975961 4.773250 2.188183 9 N 9.348063 12.813720 15.748121 9.486528 11.058284 10 C 3.851084 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107464 6.372450 2.392301 3.829913 12 C 3.663055 2.940563 6.368702 2.407079 1.449611 13 C 5.014762 2.369928 4.133583 2.419606 2.855136 14 C 3.920883 4.115638 6.398762 2.823810 5.019491 15 C 1.745062 4.151745 7.838947 3.014578 4.311796 16 C 5.234201 1.352264 3.588337 3.734376 3.369425 17 C 6.251246 3.613616 3.610499 2.745963 3.613208 18 C 2.534356 6.247093 9.962880 4.363015 5.655958 19 C 6.542507 2.333222 2.343790 4.864661 4.395082 20 C 7.399939 4.108187 2.353817 4.133900 4.586474 21 C 5.942793 3.576601 5.813238 4.189467 1.340496 22 C 1.715573 6.006523 10.146878 5.111283 5.867799 23 C 7.497612 3.587481 1.341089 4.989521 4.889868 24 C 3.981632 7.621981 11.115704 5.148881 6.606558 25 C 7.097832 5.188440 6.301250 4.033039 2.089245 26 C 4.705682 8.724112 12.422730 6.530623 7.788847 27 C 4.968923 8.020758 11.039456 4.835780 6.609070 28 C 6.079665 9.992267 13.521482 7.446428 8.794568 29 C 6.287191 9.381883 12.256316 6.007711 7.764773 30 C 6.759469 10.288286 13.446800 7.222749 8.784577 31 C 8.190512 11.681147 14.707382 8.451157 10.022787 32 H 2.775305 2.360467 6.080005 3.304452 4.075757 33 H 3.334619 3.904130 7.419231 2.568589 2.075250 34 H 3.345912 2.317153 6.386582 3.352810 2.059628 35 H 4.387931 4.966733 6.945269 2.534296 5.202382 36 H 4.787613 3.925368 5.467883 3.116186 5.151501 37 H 3.827568 4.629691 7.092738 3.850181 5.928581 38 H 5.212953 4.584243 6.350786 0.972465 2.488918 39 H 6.458363 4.491678 4.493329 2.328566 3.847893 40 H 6.948927 2.570449 2.608362 5.836198 5.085220 41 H 8.352752 5.191101 2.597614 4.752799 5.392159 42 H 5.822807 3.152412 5.825090 4.845598 2.128041 43 H 2.452463 6.815581 11.105594 6.150849 6.683285 44 H 8.043912 6.190505 6.756437 4.633807 3.130097 45 H 4.439358 8.714711 12.667049 7.041148 8.081383 46 H 4.898131 7.387213 10.111243 3.882050 5.891226 47 H 6.780327 10.858671 14.518046 8.493228 9.731070 48 H 7.108233 9.845347 12.366723 6.148161 8.025863 6 7 8 9 10 6 N 0.000000 7 N 5.130195 0.000000 8 N 6.979858 2.254800 0.000000 9 N 7.612526 10.697607 12.767534 0.000000 10 C 3.203323 2.980938 4.424065 10.334114 0.000000 11 C 2.491409 4.471366 5.864630 10.046105 1.558378 12 C 3.550891 2.430184 3.603346 10.352897 1.548996 13 C 4.652129 3.361869 4.203271 11.780110 1.536037 14 C 3.034509 5.407021 6.926097 10.127849 2.553808 15 C 1.297412 4.929550 6.487560 8.869533 2.546973 16 C 5.509438 4.205283 4.389357 12.885670 2.574316 17 C 5.475695 3.644497 4.510114 12.167472 2.548399 18 C 1.379280 6.026970 7.802353 6.864838 4.411132 19 C 6.842315 5.099510 4.859804 14.184070 3.864225 20 C 6.815210 4.634875 4.968084 13.523717 3.842647 21 C 6.048910 2.199934 1.323592 12.300421 3.533913 22 C 2.314153 6.502278 7.984870 7.766180 4.791640 23 C 7.380610 5.253436 5.111351 14.449549 4.328439 24 C 2.458194 6.738518 8.669351 5.389345 5.515865 25 C 6.440590 1.321886 1.355359 11.802388 4.085027 26 C 3.736010 7.974109 9.820885 4.831785 6.818722 27 C 2.841281 6.461537 8.565909 4.832362 5.546680 28 C 4.873809 8.820749 10.747260 3.509321 7.911941 29 C 4.223880 7.475234 9.609328 3.509806 6.840837 30 C 5.069603 8.599259 10.651688 2.595181 7.922389 31 C 6.470750 9.730203 11.798273 1.159990 9.243863 32 H 3.327940 4.961094 5.978711 10.940100 2.140778 33 H 2.963428 2.720345 4.198943 9.367609 2.164664 34 H 3.990534 3.305011 3.917095 10.997064 2.197729 35 H 2.808308 5.334502 7.110451 9.347008 2.829893 36 H 4.068557 5.512304 6.830493 11.091505 2.771282 37 H 3.275045 6.411621 7.883650 10.194433 3.500351 38 H 3.769277 1.992708 4.082584 9.652319 1.934924 39 H 5.246849 3.540251 4.826731 11.463724 2.713361 40 H 7.577845 5.922279 5.387352 15.027097 4.725781 41 H 7.554693 5.218438 5.569659 13.929742 4.711382 42 H 6.374799 3.227741 2.152807 12.896445 3.924948 43 H 3.356706 7.350395 8.732252 7.730809 5.807800 44 H 7.161859 2.101101 2.150378 12.001096 4.923962 45 H 4.090999 8.430777 10.130982 5.633760 7.125988 46 H 2.472334 5.646444 7.817293 5.650042 4.743972 47 H 5.836486 9.801801 11.668863 3.492020 8.899851 48 H 4.856298 7.559701 9.748052 3.492520 7.153805 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900490 3.870882 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838208 4.492068 17 C 3.566957 3.638554 1.394847 3.628177 4.912570 18 C 3.672773 4.411369 5.890095 4.293256 2.217667 19 C 4.447829 4.387817 2.448940 4.861245 5.831793 20 C 4.744535 4.798096 2.438510 4.689345 6.168513 21 C 4.829741 2.528403 3.456377 6.032851 5.413938 22 C 3.915464 4.550945 6.181932 4.770538 2.436321 23 C 5.075481 5.073379 2.792502 5.193764 6.529323 24 C 4.940980 5.523131 7.020980 5.352683 3.585935 25 C 5.612395 3.475132 4.082723 6.531260 6.171736 26 C 6.160035 6.702668 8.326466 6.588457 4.722506 27 C 5.225785 5.709731 7.008735 5.442081 4.126389 28 C 7.353888 7.816250 9.424182 7.674002 5.972474 29 C 6.587165 6.980069 8.277199 6.709954 5.511085 30 C 7.538243 7.937824 9.403592 7.727627 6.302779 31 C 8.918949 9.261436 10.705317 9.041628 7.719889 32 H 1.093373 2.820524 2.635028 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184080 2.624484 34 H 2.746386 1.088996 2.863280 4.224671 3.072187 35 H 2.167524 4.191357 3.541634 1.090540 2.755534 36 H 2.171110 4.245545 2.704472 1.092564 3.447494 37 H 2.163682 4.706011 4.018136 1.092475 2.726297 38 H 3.224457 2.424210 2.713717 3.780616 3.754824 39 H 3.754474 3.880304 2.130390 3.633511 4.938752 40 H 5.160772 5.067976 3.424295 5.641881 6.474510 41 H 5.625568 5.706121 3.422494 5.392032 7.024176 42 H 4.987897 2.864176 3.752748 6.272067 5.568968 43 H 4.950324 5.421570 7.181496 5.813793 3.495962 44 H 6.467541 4.458241 4.880705 7.254566 7.021165 45 H 6.338571 6.920454 8.607296 6.861658 4.845982 46 H 4.582747 5.062503 6.147605 4.727579 3.726329 47 H 8.289235 8.742017 10.415482 8.629884 6.866071 48 H 7.054319 7.379551 8.512974 7.064504 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630499 6.796653 0.000000 19 C 1.383863 2.783039 7.992240 0.000000 20 C 2.756205 1.390714 8.135511 2.424625 0.000000 21 C 3.512029 4.146747 6.838808 4.231517 4.779840 22 C 6.655489 7.280579 1.367523 8.010898 8.550741 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900459 7.769709 1.475712 9.253984 9.142551 25 C 4.684216 4.172529 7.311521 5.295705 4.835369 26 C 9.124042 9.134246 2.510025 10.489320 10.501493 27 C 8.073577 7.529089 2.484007 9.380058 8.907223 28 C 10.313300 10.122981 3.780484 11.671274 11.503095 29 C 9.392345 8.694611 3.763632 10.680608 10.061095 30 C 10.434852 9.928074 4.269693 11.759584 11.305317 31 C 11.782576 11.147446 5.704860 13.092293 12.514227 32 H 2.751665 3.850946 4.310081 3.981709 4.821162 33 H 4.138222 4.472347 3.619469 5.461280 5.724321 34 H 2.923704 4.160188 4.698452 4.202708 5.157791 35 H 4.564608 3.834067 4.109976 5.586498 4.990250 36 H 3.376040 3.006297 5.356500 4.162981 3.855163 37 H 4.557568 4.631625 4.321696 5.525997 5.585395 38 H 3.997470 2.872514 4.912978 5.045492 4.186857 39 H 3.350781 1.082977 6.587294 3.865980 2.145394 40 H 2.151584 3.865424 8.647365 1.082440 3.409943 41 H 3.839248 2.163307 8.901988 3.399854 1.083114 42 H 3.413245 4.633341 7.090275 4.059832 5.146833 43 H 7.572767 8.317650 2.212348 8.917911 9.574972 44 H 5.568690 4.711567 8.037492 6.063699 5.265605 45 H 9.261990 9.535340 2.740330 10.627873 10.875426 46 H 7.296587 6.558261 2.673216 8.560908 7.928042 47 H 11.252682 11.157999 4.654811 12.618310 12.535830 48 H 9.717659 8.765316 4.630806 10.952077 10.099491 21 22 23 24 25 21 C 0.000000 22 C 6.887660 0.000000 23 C 4.793458 8.844208 0.000000 24 C 7.842680 2.537908 9.783345 0.000000 25 C 2.091263 7.715990 5.337625 8.015521 0.000000 26 C 8.968362 3.031608 11.090589 1.400527 9.218761 27 C 7.911489 3.763481 9.721496 1.400276 7.722510 28 C 9.998757 4.411699 12.189114 2.421695 10.037695 29 C 9.059225 4.946477 10.951833 2.422007 8.677694 30 C 10.040638 5.207961 12.127604 2.794165 9.793304 31 C 11.272604 6.619174 13.399295 4.229355 10.873845 32 H 4.832714 4.221127 4.846490 5.693969 5.970459 33 H 3.238991 3.841485 6.110582 4.617080 3.884518 34 H 2.644548 4.518953 5.146546 5.956956 4.136226 35 H 6.343378 4.880548 5.735456 4.918464 6.513520 36 H 6.019928 5.791782 4.337650 6.413282 6.495698 37 H 6.910562 4.657053 5.955719 5.393459 7.551914 38 H 3.704742 5.656209 5.087457 5.588544 3.184609 39 H 4.596143 7.261510 3.369174 7.389674 4.183258 40 H 4.721935 8.516114 2.161382 9.973624 6.026182 41 H 5.584350 9.420552 2.144243 9.811919 5.309297 42 H 1.080325 6.935351 4.875551 8.213274 3.150623 43 H 7.626668 1.079884 9.814451 2.942685 8.520565 44 H 3.135518 8.553120 5.900932 8.605637 1.080409 45 H 9.184099 2.744611 11.344264 2.162192 9.659269 46 H 7.221691 4.025469 8.807190 2.146568 6.913567 47 H 10.898919 5.074873 13.184651 3.404355 11.000255 48 H 9.326573 5.884769 11.093074 3.404982 8.707091 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719991 3.720293 2.453951 2.454156 1.435191 32 H 6.803859 6.149268 8.073749 7.527735 8.391017 33 H 5.757257 4.827848 6.831834 6.066413 6.965075 34 H 7.023138 6.362154 8.230369 7.672221 8.516985 35 H 6.212276 4.762125 7.163619 5.942685 7.048663 36 H 7.669782 6.422926 8.738817 7.661593 8.736425 37 H 6.492528 5.654621 7.606961 6.901249 7.786398 38 H 6.948030 5.177571 7.789647 6.253878 7.489184 39 H 8.782712 6.971049 9.663696 8.043908 9.336449 40 H 11.150949 10.207264 12.381634 11.535070 12.558637 41 H 11.193660 9.449164 12.122508 10.524417 11.819330 42 H 9.270623 8.448105 10.383214 9.653460 10.557799 43 H 2.929509 4.299332 4.257942 5.300039 5.282921 44 H 9.812626 8.162089 10.524277 8.998163 10.153015 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279443 3.311497 0.000000 34 H 9.881278 2.593542 1.778255 0.000000 35 H 8.298010 3.058455 4.283618 4.731034 0.000000 36 H 10.024119 2.492618 4.743878 4.530636 1.775885 37 H 9.105298 2.474386 4.898078 4.856639 1.774421 38 H 8.656174 4.034876 2.572570 3.479096 3.481420 39 H 10.486853 4.306812 4.508516 4.617310 3.519989 40 H 13.918058 4.511802 6.141406 4.678097 6.462060 41 H 12.964684 5.797135 6.571477 6.157616 5.546161 42 H 11.838009 4.756411 3.632104 2.540626 6.742260 43 H 6.622843 5.156466 4.671863 5.293205 5.938650 44 H 11.138378 6.907503 4.774781 5.187891 7.120399 45 H 4.583638 6.828257 6.011992 7.076064 6.644556 46 H 4.597385 5.589712 4.282816 5.827168 3.960530 47 H 2.675785 8.947616 7.746431 9.088408 8.163703 48 H 2.675810 8.059888 6.517145 8.175277 6.187989 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979979 4.815646 0.000000 39 H 3.152202 4.691205 2.393733 0.000000 40 H 4.970875 6.179645 6.022947 4.948342 0.000000 41 H 4.520047 6.286694 4.733832 2.493972 4.298048 42 H 6.246004 7.042920 4.522101 5.254203 4.318615 43 H 6.830371 5.623673 6.644695 8.319345 9.355848 44 H 7.183411 8.308059 3.708463 4.557880 6.825093 45 H 7.949713 6.655198 7.500013 9.294442 11.201738 46 H 5.631402 5.100142 4.218978 5.944176 9.440418 47 H 9.706761 8.492930 8.835924 10.724541 13.291412 48 H 7.931989 7.348952 6.309247 8.009164 11.863821 41 42 43 44 45 41 H 0.000000 42 H 6.042056 0.000000 43 H 10.463757 7.606392 0.000000 44 H 5.539906 4.166540 9.360681 0.000000 45 H 11.637181 9.364456 2.295324 10.334860 0.000000 46 H 8.426019 7.827560 4.765936 7.323074 4.294904 47 H 13.175534 11.236774 4.714739 11.497088 2.454857 48 H 10.459979 10.014388 6.315969 8.904346 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833756 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9419449333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8998276407 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 767. 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 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3610 233. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000536 -0.000003505 -0.000002292 2 9 0.000000389 -0.000002266 -0.000000339 3 9 -0.000000419 0.000001994 0.000000426 4 8 -0.000000405 0.000001761 0.000000535 5 7 0.000000194 -0.000000950 0.000003374 6 7 0.000000036 -0.000000484 -0.000001542 7 7 -0.000000028 0.000000559 0.000004104 8 7 0.000000239 -0.000000809 0.000005520 9 7 -0.000000431 0.000001839 -0.000000507 10 6 -0.000000050 0.000000186 0.000000299 11 6 0.000000011 -0.000000319 -0.000001783 12 6 0.000000247 -0.000001388 0.000001422 13 6 -0.000000101 0.000000660 0.000000303 14 6 -0.000000275 0.000001160 -0.000003037 15 6 0.000000200 -0.000001182 -0.000001873 16 6 0.000000236 -0.000000503 -0.000000104 17 6 -0.000000419 0.000002383 0.000000528 18 6 0.000000392 -0.000001437 -0.000001711 19 6 -0.000000155 -0.000000168 -0.000000123 20 6 -0.000000465 0.000002850 0.000000645 21 6 0.000000461 -0.000001647 0.000004152 22 6 0.000000515 -0.000003240 -0.000002240 23 6 -0.000000124 0.000001547 0.000000556 24 6 0.000000060 -0.000000811 -0.000001569 25 6 0.000000029 0.000000670 0.000005562 26 6 0.000000176 -0.000001741 -0.000002076 27 6 -0.000000203 0.000000830 -0.000000692 28 6 0.000000077 -0.000001085 -0.000001761 29 6 -0.000000291 0.000001567 -0.000000549 30 6 -0.000000140 0.000000570 -0.000000993 31 6 -0.000000060 0.000001508 -0.000000878 32 1 0.000000199 -0.000001440 -0.000002117 33 1 0.000000294 -0.000001464 0.000001576 34 1 0.000000470 -0.000002533 0.000001074 35 1 -0.000000443 0.000002152 -0.000002694 36 1 -0.000000379 0.000001721 -0.000003045 37 1 -0.000000199 0.000000678 -0.000004434 38 1 -0.000000214 0.000001776 0.000001900 39 1 -0.000000547 0.000003399 0.000000797 40 1 0.000000240 -0.000001165 -0.000000173 41 1 -0.000000704 0.000004207 0.000000943 42 1 0.000000535 -0.000002851 0.000003757 43 1 0.000000695 -0.000004342 -0.000002322 44 1 -0.000000167 0.000001639 0.000006543 45 1 0.000000483 -0.000003037 -0.000002561 46 1 -0.000000293 0.000001622 -0.000000477 47 1 0.000000291 -0.000001806 -0.000002103 48 1 -0.000000496 0.000002892 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006543 RMS 0.000001801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000039 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= 4.37D-11 DEPred=-2.56D-11 R=-1.70D+00 Trust test=-1.70D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00204 0.00315 0.00383 0.00545 0.00656 Eigenvalues --- 0.00864 0.00964 0.01207 0.01479 0.01511 Eigenvalues --- 0.01725 0.01877 0.01970 0.02099 0.02106 Eigenvalues --- 0.02150 0.02164 0.02183 0.02198 0.02209 Eigenvalues --- 0.02213 0.02222 0.02232 0.02248 0.02262 Eigenvalues --- 0.02272 0.02284 0.02293 0.02322 0.02478 Eigenvalues --- 0.02516 0.02687 0.02983 0.03508 0.03938 Eigenvalues --- 0.04995 0.05258 0.05307 0.05564 0.05613 Eigenvalues --- 0.05703 0.06039 0.06402 0.06573 0.07044 Eigenvalues --- 0.07771 0.08413 0.08433 0.09316 0.12378 Eigenvalues --- 0.14581 0.15358 0.15489 0.15945 0.15985 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16033 0.16107 0.16175 0.16467 0.17163 Eigenvalues --- 0.17630 0.19507 0.20645 0.21995 0.22205 Eigenvalues --- 0.22886 0.23097 0.23292 0.23949 0.24186 Eigenvalues --- 0.24229 0.24756 0.24850 0.25033 0.25280 Eigenvalues --- 0.25581 0.25892 0.26406 0.26732 0.27462 Eigenvalues --- 0.28805 0.29213 0.29887 0.31046 0.32097 Eigenvalues --- 0.32511 0.32769 0.34070 0.34512 0.34518 Eigenvalues --- 0.34604 0.34667 0.34855 0.34954 0.35129 Eigenvalues --- 0.35468 0.35491 0.35580 0.35627 0.35666 Eigenvalues --- 0.35752 0.35828 0.36058 0.36084 0.36272 Eigenvalues --- 0.36656 0.40674 0.41579 0.42176 0.42614 Eigenvalues --- 0.42917 0.43535 0.44247 0.45984 0.46510 Eigenvalues --- 0.46628 0.46837 0.47598 0.47818 0.47976 Eigenvalues --- 0.48239 0.49010 0.49886 0.50414 0.52234 Eigenvalues --- 0.52578 0.53571 0.55411 0.56416 0.61423 Eigenvalues --- 0.64247 0.66044 1.29265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.60238337D-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= 2.04234113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003499 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 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 -0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 -0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 -0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 -0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 -0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 -0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18401 0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06015 -0.00000 0.00000 0.00000 0.00000 2.06015 A44 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A45 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A46 2.07385 -0.00000 0.00000 -0.00000 -0.00000 2.07385 A47 2.20548 0.00000 0.00000 0.00000 0.00000 2.20548 A48 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 A49 2.11168 -0.00000 0.00000 -0.00000 -0.00000 2.11168 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06630 -0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A53 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A54 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21416 -0.00000 0.00000 0.00000 0.00000 2.21416 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11087 -0.00000 0.00000 -0.00000 -0.00000 2.11087 A59 2.25126 -0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08399 -0.00000 0.00000 0.00000 0.00000 2.08399 A62 2.13095 0.00000 0.00000 0.00000 0.00000 2.13095 A63 2.12093 -0.00000 0.00000 0.00000 0.00000 2.12093 A64 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A65 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00264 -0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12366 0.00000 0.00000 0.00000 0.00000 2.12366 A68 2.15687 -0.00000 0.00000 -0.00000 -0.00000 2.15687 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A71 2.07407 -0.00000 0.00000 -0.00000 -0.00000 2.07407 A72 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A73 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A74 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A75 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A76 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A77 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A78 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A81 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 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 -2.84308 0.00000 0.00000 0.00000 0.00000 -2.84307 D6 -0.75733 0.00000 0.00000 0.00000 0.00000 -0.75733 D7 1.35588 -0.00000 0.00000 0.00000 0.00000 1.35588 D8 3.03743 -0.00000 0.00000 -0.00000 -0.00000 3.03742 D9 0.00984 0.00000 0.00000 0.00000 0.00000 0.00984 D10 -1.02798 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 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 0.000035 0.000004 NO Predicted change in Energy=-1.436903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763099 -1.701495 2.596167 2 9 0 -3.549695 -0.999437 1.766632 3 9 0 -6.991888 -0.956781 -1.398856 4 8 0 -0.814835 0.236375 -1.265748 5 7 0 -2.119033 2.019098 0.700655 6 7 0 1.555730 -1.052754 0.249880 7 7 0 -1.848837 2.725739 -0.421623 8 7 0 -3.658616 3.572123 0.623583 9 7 0 8.633012 0.990562 -1.670403 10 6 0 -1.514118 -0.222414 -0.134659 11 6 0 -0.878738 -1.580933 0.288734 12 6 0 -1.367031 0.817477 1.003928 13 6 0 -2.998756 -0.433013 -0.467689 14 6 0 -0.818923 -2.561877 -0.886691 15 6 0 0.489456 -1.408513 0.897779 16 6 0 -3.943050 -0.805881 0.487404 17 6 0 -3.470910 -0.247655 -1.767039 18 6 0 2.658964 -0.984340 1.074869 19 6 0 -5.286156 -0.988163 0.208268 20 6 0 -4.810078 -0.419938 -2.100255 21 6 0 -3.203609 2.529732 1.300551 22 6 0 2.417505 -1.300500 2.383250 23 6 0 -5.695424 -0.787288 -1.100571 24 6 0 3.954002 -0.574000 0.498481 25 6 0 -2.799172 3.644566 -0.421935 26 6 0 5.152194 -0.726517 1.207390 27 6 0 3.990401 -0.017049 -0.785752 28 6 0 6.357602 -0.323753 0.655628 29 6 0 5.190417 0.387215 -1.349076 30 6 0 6.379639 0.236242 -0.627200 31 6 0 7.625823 0.653131 -1.204263 32 1 0 -1.530269 -1.997728 1.061556 33 1 0 -0.312858 1.081530 1.107304 34 1 0 -1.734969 0.429344 1.952552 35 1 0 -0.160237 -2.178840 -1.666879 36 1 0 -1.815053 -2.714616 -1.308700 37 1 0 -0.436403 -3.527120 -0.546860 38 1 0 -1.012602 1.183206 -1.366180 39 1 0 -2.758075 0.033004 -2.532504 40 1 0 -5.983072 -1.274463 0.985452 41 1 0 -5.163992 -0.273614 -3.113404 42 1 0 -3.612929 2.120596 2.212783 43 1 0 3.102411 -1.307333 3.218119 44 1 0 -2.866839 4.390550 -1.200532 45 1 0 5.152723 -1.174147 2.194939 46 1 0 3.064101 0.097014 -1.336068 47 1 0 7.280623 -0.446629 1.210523 48 1 0 5.210064 0.820104 -2.342766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447607 0.000000 3 F 8.755263 4.676625 0.000000 4 O 4.599957 4.266382 6.292640 0.000000 5 N 5.073703 3.506374 6.083463 2.957325 0.000000 6 N 2.560116 5.326232 8.705706 3.094925 4.810754 7 N 5.960677 4.643094 6.400540 2.824649 1.353460 8 N 7.159170 4.713554 5.975946 4.773246 2.188183 9 N 9.348066 12.813730 15.748123 9.486536 11.058312 10 C 3.851079 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107464 6.372450 2.392301 3.829913 12 C 3.663046 2.940564 6.368702 2.407079 1.449611 13 C 5.014760 2.369928 4.133583 2.419605 2.855134 14 C 3.920887 4.115636 6.398761 2.823811 5.019490 15 C 1.745062 4.151746 7.838948 3.014578 4.311797 16 C 5.234199 1.352264 3.588337 3.734376 3.369424 17 C 6.251244 3.613616 3.610499 2.745963 3.613206 18 C 2.534357 6.247096 9.962882 4.363016 5.655964 19 C 6.542506 2.333222 2.343790 4.864660 4.395081 20 C 7.399938 4.108187 2.353817 4.133899 4.586471 21 C 5.942784 3.576597 5.813228 4.189465 1.340496 22 C 1.715573 6.006524 10.146878 5.111280 5.867796 23 C 7.497611 3.587481 1.341089 4.989521 4.889866 24 C 3.981633 7.621986 11.115706 5.148885 6.606571 25 C 7.097823 5.188437 6.301240 4.033037 2.089245 26 C 4.705682 8.724111 12.422731 6.530620 7.788833 27 C 4.968925 8.020773 11.039459 4.835795 6.609121 28 C 6.079666 9.992268 13.521483 7.446427 8.794561 29 C 6.287194 9.381898 12.256319 6.007725 7.764824 30 C 6.759471 10.288295 13.446802 7.222756 8.784600 31 C 8.190514 11.681156 14.707384 8.451164 10.022813 32 H 2.775305 2.360466 6.080007 3.304452 4.075756 33 H 3.334611 3.904133 7.419231 2.568588 2.075250 34 H 3.345902 2.317156 6.386585 3.352810 2.059629 35 H 4.387935 4.966731 6.945266 2.534298 5.202382 36 H 4.787616 3.925365 5.467882 3.116188 5.151501 37 H 3.827575 4.629689 7.092737 3.850182 5.928581 38 H 5.212947 4.584244 6.350785 0.972465 2.488918 39 H 6.458361 4.491678 4.493329 2.328565 3.847890 40 H 6.948927 2.570449 2.608362 5.836198 5.085219 41 H 8.352751 5.191101 2.597614 4.752798 5.392156 42 H 5.822798 3.152405 5.825079 4.845595 2.128041 43 H 2.452462 6.815580 11.105594 6.150846 6.683281 44 H 8.043904 6.190502 6.756427 4.633805 3.130097 45 H 4.439356 8.714704 12.667051 7.041142 8.081345 46 H 4.898135 7.387236 10.111248 3.882076 5.891309 47 H 6.780326 10.858667 14.518047 8.493224 9.731049 48 H 7.108237 9.845368 12.366726 6.148180 8.025937 6 7 8 9 10 6 N 0.000000 7 N 5.130205 0.000000 8 N 6.979868 2.254800 0.000000 9 N 7.612526 10.697637 12.767575 0.000000 10 C 3.203327 2.980938 4.424061 10.334122 0.000000 11 C 2.491409 4.471367 5.864626 10.046104 1.558379 12 C 3.550900 2.430184 3.603346 10.352916 1.548996 13 C 4.652132 3.361867 4.203262 11.780116 1.536037 14 C 3.034505 5.407022 6.926092 10.127838 2.553808 15 C 1.297412 4.929551 6.487560 8.869533 2.546973 16 C 5.509441 4.205282 4.389347 12.885677 2.574316 17 C 5.475697 3.644494 4.510102 12.167475 2.548398 18 C 1.379280 6.026976 7.802361 6.864839 4.411134 19 C 6.842317 5.099509 4.859793 14.184075 3.864225 20 C 6.815212 4.634873 4.968069 13.523719 3.842647 21 C 6.048920 2.199934 1.323592 12.300456 3.533909 22 C 2.314152 6.502275 7.984869 7.766183 4.791638 23 C 7.380612 5.253433 5.111336 14.449552 4.328439 24 C 2.458194 6.738531 8.669368 5.389345 5.515870 25 C 6.440600 1.321886 1.355359 11.802426 4.085025 26 C 3.736015 7.974094 9.820871 4.831785 6.818719 27 C 2.841275 6.461592 8.565971 4.832362 5.546695 28 C 4.873812 8.820743 10.747256 3.509321 7.911940 29 C 4.223875 7.475290 9.609392 3.509806 6.840852 30 C 5.069603 8.599283 10.651720 2.595181 7.922396 31 C 6.470749 9.730231 11.798309 1.159990 9.243871 32 H 3.327940 4.961093 5.978707 10.940099 2.140779 33 H 2.963439 2.720343 4.198945 9.367632 2.164664 34 H 3.990540 3.305011 3.917096 10.997082 2.197729 35 H 2.808305 5.334503 7.110447 9.346997 2.829893 36 H 4.068555 5.512305 6.830486 11.091494 2.771282 37 H 3.275038 6.411622 7.883645 10.194415 3.500352 38 H 3.769283 1.992708 4.082582 9.652333 1.934924 39 H 5.246851 3.540248 4.826720 11.463726 2.713361 40 H 7.577847 5.922278 5.387341 15.027103 4.725781 41 H 7.554694 5.218435 5.569643 13.929742 4.711382 42 H 6.374808 3.227741 2.152807 12.896479 3.924944 43 H 3.356706 7.350390 8.732251 7.730816 5.807798 44 H 7.161869 2.101101 2.150378 12.001136 4.923959 45 H 4.091008 8.430738 10.130941 5.633759 7.125981 46 H 2.472323 5.646536 7.817388 5.650042 4.743997 47 H 5.836491 9.801778 11.668840 3.492021 8.899846 48 H 4.856291 7.559783 9.748145 3.492521 7.153825 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900491 3.870882 2.495283 0.000000 16 C 3.167046 3.088359 1.393887 3.838206 4.492069 17 C 3.566958 3.638553 1.394847 3.628177 4.912570 18 C 3.672774 4.411374 5.890097 4.293255 2.217667 19 C 4.447829 4.387818 2.448940 4.861243 5.831793 20 C 4.744535 4.798096 2.438510 4.689345 6.168513 21 C 4.829738 2.528403 3.456370 6.032846 5.413939 22 C 3.915463 4.550942 6.181930 4.770540 2.436321 23 C 5.075481 5.073379 2.792502 5.193763 6.529324 24 C 4.940980 5.523141 7.020983 5.352679 3.585935 25 C 5.612394 3.475132 4.082718 6.531257 6.171737 26 C 6.160040 6.702657 8.326465 6.588471 4.722510 27 C 5.225779 5.709770 7.008745 5.442052 4.126386 28 C 7.353892 7.816245 9.424182 7.674011 5.972476 29 C 6.587160 6.980107 8.277208 6.709926 5.511082 30 C 7.538242 7.937841 9.403597 7.727619 6.302779 31 C 8.918948 9.261455 10.705322 9.041618 7.719889 32 H 1.093373 2.820523 2.635029 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184081 2.624486 34 H 2.746386 1.088996 2.863282 4.224671 3.072187 35 H 2.167524 4.191358 3.541632 1.090540 2.755535 36 H 2.171110 4.245545 2.704471 1.092564 3.447494 37 H 2.163682 4.706011 4.018136 1.092475 2.726296 38 H 3.224457 2.424209 2.713717 3.780617 3.754823 39 H 3.754475 3.880303 2.130390 3.633513 4.938752 40 H 5.160772 5.067977 3.424295 5.641879 6.474510 41 H 5.625569 5.706120 3.422494 5.392033 7.024177 42 H 4.987893 2.864176 3.752740 6.272062 5.568969 43 H 4.950323 5.421566 7.181494 5.813795 3.495962 44 H 6.467540 4.458241 4.880699 7.254564 7.021165 45 H 6.338582 6.920425 8.607292 6.861690 4.845989 46 H 4.582736 5.062567 6.147621 4.727527 3.726323 47 H 8.289241 8.742001 10.415480 8.629903 6.866074 48 H 7.054309 7.379604 8.512987 7.064462 6.144266 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630501 6.796654 0.000000 19 C 1.383863 2.783039 7.992242 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512021 4.146738 6.838816 4.231509 4.779830 22 C 6.655489 7.280577 1.367523 8.010898 8.550740 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900463 7.769710 1.475712 9.253987 9.142553 25 C 4.684211 4.172520 7.311529 5.295698 4.835359 26 C 9.124041 9.134246 2.510026 10.489320 10.501494 27 C 8.073588 7.529094 2.484007 9.380066 8.907226 28 C 10.313300 10.122981 3.780484 11.671275 11.503096 29 C 9.392356 8.694616 3.763632 10.680616 10.061098 30 C 10.434858 9.928076 4.269693 11.759589 11.305319 31 C 11.782583 11.147448 5.704861 13.092298 12.514229 32 H 2.751665 3.850947 4.310082 3.981709 4.821164 33 H 4.138223 4.472345 3.619475 5.461280 5.724319 34 H 2.923707 4.160190 4.698455 4.202711 5.157792 35 H 4.564606 3.834066 4.109976 5.586496 4.990248 36 H 3.376037 3.006299 5.356499 4.162978 3.855163 37 H 4.557567 4.631626 4.321693 5.525995 5.585396 38 H 3.997470 2.872513 4.912980 5.045492 4.186856 39 H 3.350781 1.082977 6.587294 3.865980 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409943 41 H 3.839248 2.163307 8.901988 3.399854 1.083114 42 H 3.413236 4.633332 7.090283 4.059822 5.146822 43 H 7.572765 8.317648 2.212349 8.917910 9.574970 44 H 5.568685 4.711558 8.037499 6.063692 5.265594 45 H 9.261986 9.535340 2.740332 10.627871 10.875428 46 H 7.296604 6.558269 2.673216 8.560921 7.928047 47 H 11.252679 11.157998 4.654811 12.618308 12.535830 48 H 9.717674 8.765323 4.630806 10.952088 10.099494 21 22 23 24 25 21 C 0.000000 22 C 6.887658 0.000000 23 C 4.793448 8.844208 0.000000 24 C 7.842695 2.537909 9.783347 0.000000 25 C 2.091263 7.715987 5.337617 8.015537 0.000000 26 C 8.968349 3.031605 11.090590 1.400527 9.218746 27 C 7.911545 3.763486 9.721501 1.400276 7.722571 28 C 9.998753 4.411698 12.189115 2.421696 10.037690 29 C 9.059282 4.946482 10.951838 2.422008 8.677757 30 C 10.040666 5.207964 12.127607 2.794166 9.793334 31 C 11.272636 6.619177 13.399298 4.229356 10.873879 32 H 4.832710 4.221127 4.846492 5.693969 5.970456 33 H 3.238993 3.841483 6.110582 4.617093 3.884518 34 H 2.644549 4.518949 5.146548 5.956964 4.136226 35 H 6.343375 4.880550 5.735453 4.918461 6.513519 36 H 6.019922 5.791784 4.337648 6.413278 6.495694 37 H 6.910558 4.657056 5.955718 5.393451 7.551912 38 H 3.704740 5.656205 5.087457 5.588550 3.184608 39 H 4.596135 7.261508 3.369173 7.389676 4.183249 40 H 4.721928 8.516115 2.161382 9.973627 6.026177 41 H 5.584339 9.420551 2.144243 9.811919 5.309286 42 H 1.080325 6.935350 4.875540 8.213289 3.150622 43 H 7.626666 1.079884 9.814450 2.942688 8.520562 44 H 3.135517 8.553118 5.900923 8.605654 1.080409 45 H 9.184060 2.744604 11.344265 2.162193 9.659227 46 H 7.221778 4.025476 8.807198 2.146568 6.913664 47 H 10.898897 5.074870 13.184650 3.404355 11.000231 48 H 9.326655 5.884775 11.093080 3.404982 8.707184 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803863 6.149263 8.073752 7.527730 8.391016 33 H 5.757243 4.827896 6.831828 6.066459 6.965094 34 H 7.023125 6.362188 8.230363 7.672255 8.516999 35 H 6.212293 4.762091 7.163630 5.942654 7.048654 36 H 7.669796 6.422899 8.738827 7.661567 8.736417 37 H 6.492548 5.654579 7.606973 6.901208 7.786384 38 H 6.948022 5.177601 7.789643 6.253906 7.489196 39 H 8.782712 6.971053 9.663696 8.043911 9.336450 40 H 11.150948 10.207273 12.381634 11.535080 12.558643 41 H 11.193662 9.449164 12.122509 10.524416 11.819330 42 H 9.270611 8.448157 10.383210 9.653515 10.557826 43 H 2.929503 4.299342 4.257940 5.300050 5.282927 44 H 9.812611 8.162151 10.524271 8.998230 10.153046 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279464 3.311497 0.000000 34 H 9.881295 2.593541 1.778255 0.000000 35 H 8.297999 3.058455 4.283620 4.731034 0.000000 36 H 10.024109 2.492618 4.743879 4.530636 1.775885 37 H 9.105282 2.474386 4.898079 4.856639 1.774421 38 H 8.656187 4.034876 2.572568 3.479096 3.481422 39 H 10.486854 4.306814 4.508514 4.617311 3.519989 40 H 13.918064 4.511803 6.141407 4.678100 6.462057 41 H 12.964684 5.797138 6.571475 6.157618 5.546159 42 H 11.838040 4.756405 3.632107 2.540627 6.742255 43 H 6.622849 5.156465 4.671860 5.293199 5.938653 44 H 11.138414 6.907500 4.774781 5.187891 7.120397 45 H 4.583638 6.828267 6.011956 7.076033 6.644591 46 H 4.597384 5.589703 4.282896 5.827224 3.960467 47 H 2.675786 8.947621 7.746411 9.088390 8.163724 48 H 2.675810 8.059881 6.517208 8.175325 6.187941 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979981 4.815647 0.000000 39 H 3.152206 4.691207 2.393732 0.000000 40 H 4.970871 6.179643 6.022947 4.948342 0.000000 41 H 4.520048 6.286696 4.733831 2.493972 4.298048 42 H 6.245996 7.042914 4.522099 5.254195 4.318605 43 H 6.830372 5.623676 6.644691 8.319343 9.355848 44 H 7.183407 8.308057 3.708462 4.557871 6.825086 45 H 7.949744 6.655244 7.499995 9.294443 11.201735 46 H 5.631355 5.100071 4.219032 5.944181 9.440432 47 H 9.706780 8.492957 8.835912 10.724540 13.291410 48 H 7.931949 7.348892 6.309290 8.009168 11.863834 41 42 43 44 45 41 H 0.000000 42 H 6.042045 0.000000 43 H 10.463755 7.606391 0.000000 44 H 5.539894 4.166540 9.360678 0.000000 45 H 11.637185 9.364417 2.295303 10.334818 0.000000 46 H 8.426019 7.827641 4.765950 7.323174 4.294904 47 H 13.175535 11.236754 4.714733 11.497064 2.454855 48 H 10.459978 10.014465 6.315982 8.904446 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9417834018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8996660974 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 110. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3167 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 110. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1473 401. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000501 -0.000003414 -0.000002328 2 9 0.000000384 -0.000002259 -0.000000368 3 9 -0.000000425 0.000001990 0.000000418 4 8 -0.000000240 0.000001649 0.000000587 5 7 0.000000037 -0.000000788 0.000003336 6 7 -0.000000003 -0.000000438 -0.000001533 7 7 -0.000000036 0.000000564 0.000004063 8 7 0.000000396 -0.000000752 0.000005630 9 7 -0.000000415 0.000001921 -0.000000530 10 6 -0.000000032 0.000000124 0.000000229 11 6 0.000000056 -0.000000383 -0.000001760 12 6 0.000000306 -0.000001320 0.000001408 13 6 -0.000000159 0.000000639 0.000000282 14 6 -0.000000281 0.000001170 -0.000003045 15 6 0.000000195 -0.000001225 -0.000001884 16 6 0.000000251 -0.000000537 -0.000000049 17 6 -0.000000444 0.000002417 0.000000534 18 6 0.000000260 -0.000001465 -0.000001740 19 6 -0.000000149 -0.000000159 -0.000000093 20 6 -0.000000460 0.000002848 0.000000654 21 6 0.000000410 -0.000001773 0.000004170 22 6 0.000000540 -0.000003249 -0.000002169 23 6 -0.000000128 0.000001564 0.000000506 24 6 0.000000126 -0.000000838 -0.000001566 25 6 0.000000009 0.000000611 0.000005540 26 6 0.000000250 -0.000001704 -0.000002073 27 6 -0.000000157 0.000000885 -0.000000784 28 6 0.000000107 -0.000001048 -0.000001849 29 6 -0.000000256 0.000001580 -0.000000504 30 6 -0.000000172 0.000000600 -0.000000984 31 6 -0.000000140 0.000001340 -0.000000808 32 1 0.000000203 -0.000001420 -0.000002133 33 1 0.000000307 -0.000001473 0.000001623 34 1 0.000000426 -0.000002548 0.000001081 35 1 -0.000000438 0.000002161 -0.000002703 36 1 -0.000000386 0.000001727 -0.000003050 37 1 -0.000000203 0.000000692 -0.000004429 38 1 -0.000000242 0.000001826 0.000001907 39 1 -0.000000575 0.000003351 0.000000809 40 1 0.000000229 -0.000001158 -0.000000171 41 1 -0.000000711 0.000004191 0.000000956 42 1 0.000000543 -0.000002827 0.000003745 43 1 0.000000731 -0.000004338 -0.000002316 44 1 -0.000000153 0.000001628 0.000006535 45 1 0.000000472 -0.000003112 -0.000002573 46 1 -0.000000304 0.000001665 -0.000000449 47 1 0.000000273 -0.000001844 -0.000002147 48 1 -0.000000501 0.000002930 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006535 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000035 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= -2.50D-11 DEPred=-1.44D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00222 0.00319 0.00392 0.00521 0.00656 Eigenvalues --- 0.00865 0.00974 0.01197 0.01482 0.01512 Eigenvalues --- 0.01724 0.01877 0.01971 0.02100 0.02107 Eigenvalues --- 0.02151 0.02164 0.02184 0.02199 0.02209 Eigenvalues --- 0.02213 0.02222 0.02231 0.02249 0.02262 Eigenvalues --- 0.02272 0.02284 0.02293 0.02322 0.02478 Eigenvalues --- 0.02516 0.02686 0.02984 0.03536 0.03937 Eigenvalues --- 0.04992 0.05254 0.05330 0.05569 0.05613 Eigenvalues --- 0.05702 0.06053 0.06400 0.06533 0.07044 Eigenvalues --- 0.07771 0.08351 0.08454 0.09318 0.12377 Eigenvalues --- 0.14639 0.15322 0.15472 0.15948 0.15983 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16032 0.16106 0.16176 0.16463 0.17165 Eigenvalues --- 0.17644 0.19511 0.20728 0.22001 0.22203 Eigenvalues --- 0.22887 0.23173 0.23269 0.23966 0.24144 Eigenvalues --- 0.24233 0.24740 0.24852 0.25028 0.25282 Eigenvalues --- 0.25612 0.25893 0.26398 0.26739 0.27491 Eigenvalues --- 0.28808 0.29245 0.29892 0.31052 0.32099 Eigenvalues --- 0.32459 0.32829 0.33962 0.34512 0.34517 Eigenvalues --- 0.34606 0.34667 0.34860 0.34994 0.35118 Eigenvalues --- 0.35465 0.35491 0.35579 0.35617 0.35668 Eigenvalues --- 0.35753 0.35827 0.36058 0.36088 0.36255 Eigenvalues --- 0.36658 0.40633 0.41605 0.42158 0.42646 Eigenvalues --- 0.42969 0.43540 0.44276 0.46032 0.46393 Eigenvalues --- 0.46648 0.46842 0.47594 0.47820 0.47978 Eigenvalues --- 0.48233 0.49012 0.49992 0.50409 0.52227 Eigenvalues --- 0.52559 0.53577 0.55395 0.56405 0.61422 Eigenvalues --- 0.64233 0.66133 1.29158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.49588876D-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= 2.21721851D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003304 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.380459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763100 -1.701498 2.596171 2 9 0 -3.549693 -0.999425 1.766639 3 9 0 -6.991891 -0.956785 -1.398844 4 8 0 -0.814835 0.236360 -1.265754 5 7 0 -2.119025 2.019101 0.700637 6 7 0 1.555728 -1.052755 0.249883 7 7 0 -1.848828 2.725733 -0.421645 8 7 0 -3.658602 3.572133 0.623558 9 7 0 8.633005 0.990587 -1.670391 10 6 0 -1.514118 -0.222419 -0.134662 11 6 0 -0.878740 -1.580937 0.288740 12 6 0 -1.367028 0.817480 1.003918 13 6 0 -2.998757 -0.433018 -0.467687 14 6 0 -0.818927 -2.561888 -0.886679 15 6 0 0.489455 -1.408515 0.897783 16 6 0 -3.943049 -0.805877 0.487410 17 6 0 -3.470912 -0.247669 -1.767038 18 6 0 2.658962 -0.984342 1.074871 19 6 0 -5.286156 -0.988158 0.208277 20 6 0 -4.810082 -0.419952 -2.100250 21 6 0 -3.203599 2.529743 1.300531 22 6 0 2.417506 -1.300504 2.383251 23 6 0 -5.695427 -0.787292 -1.100562 24 6 0 3.954000 -0.573998 0.498483 25 6 0 -2.799159 3.644564 -0.421962 26 6 0 5.152198 -0.726570 1.207368 27 6 0 3.990390 -0.016989 -0.785725 28 6 0 6.357605 -0.323801 0.655608 29 6 0 5.190405 0.387282 -1.349045 30 6 0 6.379634 0.236254 -0.627193 31 6 0 7.625817 0.653150 -1.204253 32 1 0 -1.530271 -1.997726 1.061565 33 1 0 -0.312854 1.081530 1.107293 34 1 0 -1.734967 0.429354 1.952545 35 1 0 -0.160240 -2.178857 -1.666869 36 1 0 -1.815058 -2.714628 -1.308686 37 1 0 -0.436409 -3.527130 -0.546842 38 1 0 -1.012599 1.183191 -1.366193 39 1 0 -2.758078 0.032983 -2.532506 40 1 0 -5.983072 -1.274451 0.985465 41 1 0 -5.163997 -0.273636 -3.113400 42 1 0 -3.612918 2.120615 2.212767 43 1 0 3.102414 -1.307334 3.218119 44 1 0 -2.866824 4.390543 -1.200564 45 1 0 5.152733 -1.174250 2.194895 46 1 0 3.064084 0.097116 -1.336022 47 1 0 7.280633 -0.446720 1.210485 48 1 0 5.210046 0.820218 -2.342716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447607 0.000000 3 F 8.755263 4.676625 0.000000 4 O 4.599961 4.266382 6.292641 0.000000 5 N 5.073712 3.506375 6.083464 2.957325 0.000000 6 N 2.560116 5.326229 8.705705 3.094922 4.810747 7 N 5.960684 4.643095 6.400543 2.824648 1.353460 8 N 7.159178 4.713559 5.975953 4.773247 2.188183 9 N 9.348064 12.813722 15.748123 9.486532 11.058290 10 C 3.851083 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107464 6.372450 2.392301 3.829913 12 C 3.663053 2.940563 6.368702 2.407079 1.449611 13 C 5.014762 2.369928 4.133583 2.419606 2.855135 14 C 3.920883 4.115637 6.398762 2.823810 5.019491 15 C 1.745062 4.151744 7.838947 3.014578 4.311796 16 C 5.234200 1.352264 3.588337 3.734376 3.369426 17 C 6.251246 3.613616 3.610499 2.745963 3.613207 18 C 2.534357 6.247093 9.962881 4.363016 5.655960 19 C 6.542506 2.333222 2.343790 4.864661 4.395082 20 C 7.399938 4.108187 2.353817 4.133899 4.586473 21 C 5.942792 3.576600 5.813232 4.189465 1.340496 22 C 1.715573 6.006523 10.146878 5.111283 5.867800 23 C 7.497611 3.587481 1.341089 4.989521 4.889868 24 C 3.981632 7.621982 11.115705 5.148883 6.606562 25 C 7.097831 5.188440 6.301247 4.033037 2.089245 26 C 4.705682 8.724113 12.422731 6.530624 7.788849 27 C 4.968923 8.020760 11.039458 4.835783 6.609076 28 C 6.079665 9.992268 13.521483 7.446430 8.794571 29 C 6.287191 9.381885 12.256318 6.007714 7.764780 30 C 6.759469 10.288288 13.446801 7.222752 8.784582 31 C 8.190512 11.681148 14.707384 8.451160 10.022793 32 H 2.775305 2.360466 6.080005 3.304452 4.075757 33 H 3.334618 3.904131 7.419231 2.568589 2.075250 34 H 3.345911 2.317153 6.386583 3.352810 2.059628 35 H 4.387931 4.966732 6.945268 2.534297 5.202382 36 H 4.787613 3.925367 5.467883 3.116186 5.151501 37 H 3.827569 4.629689 7.092737 3.850181 5.928581 38 H 5.212952 4.584244 6.350787 0.972465 2.488917 39 H 6.458363 4.491678 4.493329 2.328565 3.847892 40 H 6.948927 2.570449 2.608363 5.836198 5.085220 41 H 8.352752 5.191101 2.597613 4.752799 5.392158 42 H 5.822807 3.152408 5.825082 4.845596 2.128041 43 H 2.452463 6.815580 11.105594 6.150850 6.683286 44 H 8.043911 6.190505 6.756435 4.633805 3.130097 45 H 4.439357 8.714711 12.667049 7.041149 8.081384 46 H 4.898131 7.387215 10.111245 3.882053 5.891233 47 H 6.780327 10.858671 14.518047 8.493230 9.731073 48 H 7.108233 9.845350 12.366725 6.148164 8.025871 6 7 8 9 10 6 N 0.000000 7 N 5.130196 0.000000 8 N 6.979860 2.254800 0.000000 9 N 7.612526 10.697613 12.767544 0.000000 10 C 3.203324 2.980938 4.424063 10.334116 0.000000 11 C 2.491409 4.471367 5.864628 10.046105 1.558379 12 C 3.550893 2.430184 3.603346 10.352901 1.548996 13 C 4.652130 3.361869 4.203266 11.780112 1.536037 14 C 3.034509 5.407022 6.926094 10.127848 2.553808 15 C 1.297412 4.929550 6.487560 8.869533 2.546973 16 C 5.509439 4.205284 4.389353 12.885672 2.574316 17 C 5.475696 3.644497 4.510107 12.167475 2.548399 18 C 1.379280 6.026972 7.802356 6.864838 4.411133 19 C 6.842316 5.099512 4.859799 14.184072 3.864225 20 C 6.815211 4.634876 4.968076 13.523720 3.842647 21 C 6.048912 2.199934 1.323592 12.300430 3.533910 22 C 2.314152 6.502279 7.984872 7.766180 4.791640 23 C 7.380611 5.253436 5.111343 14.449551 4.328439 24 C 2.458194 6.738521 8.669356 5.389345 5.515867 25 C 6.440592 1.321886 1.355359 11.802396 4.085026 26 C 3.736010 7.974110 9.820889 4.831785 6.818723 27 C 2.841280 6.461543 8.565917 4.832362 5.546683 28 C 4.873809 8.820752 10.747266 3.509321 7.911942 29 C 4.223880 7.475240 9.609337 3.509806 6.840840 30 C 5.069603 8.599264 10.651696 2.595181 7.922392 31 C 6.470750 9.730209 11.798282 1.159990 9.243866 32 H 3.327940 4.961094 5.978710 10.940100 2.140779 33 H 2.963430 2.720344 4.198944 9.367614 2.164664 34 H 3.990535 3.305011 3.917096 10.997068 2.197729 35 H 2.808308 5.334502 7.110448 9.347008 2.829893 36 H 4.068557 5.512305 6.830489 11.091504 2.771281 37 H 3.275044 6.411622 7.883647 10.194430 3.500351 38 H 3.769278 1.992707 4.082582 9.652322 1.934924 39 H 5.246850 3.540251 4.826724 11.463727 2.713361 40 H 7.577845 5.922280 5.387347 15.027099 4.725781 41 H 7.554694 5.218438 5.569650 13.929745 4.711382 42 H 6.374801 3.227741 2.152807 12.896454 3.924945 43 H 3.356706 7.350395 8.732255 7.730809 5.807800 44 H 7.161861 2.101101 2.150378 12.001105 4.923960 45 H 4.091000 8.430777 10.130986 5.633760 7.125989 46 H 2.472334 5.646451 7.817301 5.650042 4.743975 47 H 5.836486 9.801803 11.668869 3.492021 8.899852 48 H 4.856298 7.559708 9.748062 3.492520 7.153808 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900491 3.870882 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838207 4.492068 17 C 3.566957 3.638554 1.394847 3.628177 4.912570 18 C 3.672773 4.411371 5.890096 4.293256 2.217667 19 C 4.447829 4.387818 2.448940 4.861244 5.831793 20 C 4.744535 4.798096 2.438510 4.689345 6.168513 21 C 4.829739 2.528403 3.456373 6.032848 5.413939 22 C 3.915464 4.550946 6.181932 4.770538 2.436321 23 C 5.075481 5.073378 2.792502 5.193764 6.529323 24 C 4.940981 5.523134 7.020982 5.352683 3.585935 25 C 5.612394 3.475132 4.082721 6.531258 6.171736 26 C 6.160035 6.702670 8.326467 6.588457 4.722506 27 C 5.225785 5.709736 7.008737 5.442080 4.126389 28 C 7.353889 7.816252 9.424183 7.674002 5.972474 29 C 6.587165 6.980074 8.277201 6.709952 5.511085 30 C 7.538243 7.937828 9.403594 7.727627 6.302779 31 C 8.918950 9.261440 10.705319 9.041627 7.719889 32 H 1.093373 2.820524 2.635028 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184080 2.624484 34 H 2.746386 1.088996 2.863280 4.224671 3.072188 35 H 2.167524 4.191357 3.541633 1.090540 2.755535 36 H 2.171110 4.245545 2.704471 1.092564 3.447494 37 H 2.163683 4.706011 4.018136 1.092475 2.726297 38 H 3.224457 2.424209 2.713718 3.780616 3.754823 39 H 3.754475 3.880304 2.130390 3.633512 4.938752 40 H 5.160772 5.067976 3.424295 5.641880 6.474509 41 H 5.625568 5.706121 3.422494 5.392032 7.024177 42 H 4.987895 2.864176 3.752743 6.272064 5.568969 43 H 4.950324 5.421571 7.181496 5.813793 3.495962 44 H 6.467540 4.458241 4.880703 7.254564 7.021164 45 H 6.338571 6.920455 8.607296 6.861659 4.845982 46 H 4.582747 5.062509 6.147608 4.727577 3.726329 47 H 8.289235 8.742019 10.415483 8.629884 6.866071 48 H 7.054319 7.379557 8.512977 7.064502 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630499 6.796654 0.000000 19 C 1.383863 2.783039 7.992241 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512024 4.146741 6.838812 4.231512 4.779833 22 C 6.655489 7.280579 1.367523 8.010898 8.550741 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900460 7.769710 1.475712 9.253985 9.142553 25 C 4.684215 4.172525 7.311524 5.295703 4.835365 26 C 9.124043 9.134247 2.510025 10.489321 10.501494 27 C 8.073579 7.529091 2.484006 9.380060 8.907225 28 C 10.313301 10.122982 3.780483 11.671275 11.503097 29 C 9.392347 8.694613 3.763632 10.680610 10.061097 30 C 10.434854 9.928076 4.269692 11.759586 11.305319 31 C 11.782578 11.147448 5.704860 13.092295 12.514229 32 H 2.751665 3.850946 4.310081 3.981709 4.821163 33 H 4.138222 4.472347 3.619471 5.461280 5.724320 34 H 2.923704 4.160188 4.698453 4.202708 5.157790 35 H 4.564607 3.834067 4.109977 5.586497 4.990250 36 H 3.376039 3.006298 5.356500 4.162980 3.855162 37 H 4.557567 4.631625 4.321695 5.525996 5.585395 38 H 3.997471 2.872515 4.912979 5.045493 4.186858 39 H 3.350781 1.082977 6.587295 3.865980 2.145394 40 H 2.151584 3.865424 8.647365 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413239 4.633335 7.090279 4.059825 5.146825 43 H 7.572766 8.317650 2.212348 8.917911 9.574972 44 H 5.568689 4.711564 8.037494 6.063698 5.265601 45 H 9.261990 9.535341 2.740330 10.627873 10.875427 46 H 7.296589 6.558264 2.673216 8.560911 7.928044 47 H 11.252683 11.158001 4.654811 12.618311 12.535831 48 H 9.717661 8.765319 4.630805 10.952080 10.099493 21 22 23 24 25 21 C 0.000000 22 C 6.887662 0.000000 23 C 4.793452 8.844208 0.000000 24 C 7.842685 2.537908 9.783346 0.000000 25 C 2.091263 7.715991 5.337622 8.015525 0.000000 26 C 8.968366 3.031607 11.090590 1.400527 9.218764 27 C 7.911497 3.763481 9.721498 1.400276 7.722517 28 C 9.998763 4.411699 12.189115 2.421695 10.037700 29 C 9.059233 4.946477 10.951835 2.422007 8.677702 30 C 10.040646 5.207961 12.127605 2.794165 9.793311 31 C 11.272612 6.619174 13.399297 4.229355 10.873853 32 H 4.832712 4.221127 4.846490 5.693969 5.970458 33 H 3.238992 3.841486 6.110582 4.617083 3.884518 34 H 2.644549 4.518954 5.146546 5.956958 4.136226 35 H 6.343376 4.880549 5.735455 4.918464 6.513519 36 H 6.019924 5.791782 4.337649 6.413282 6.495695 37 H 6.910560 4.657053 5.955718 5.393457 7.551913 38 H 3.704740 5.656208 5.087459 5.588545 3.184608 39 H 4.596138 7.261510 3.369174 7.389676 4.183254 40 H 4.721931 8.516114 2.161383 9.973624 6.026181 41 H 5.584343 9.420553 2.144243 9.811920 5.309292 42 H 1.080325 6.935354 4.875543 8.213279 3.150623 43 H 7.626671 1.079884 9.814451 2.942685 8.520567 44 H 3.135518 8.553121 5.900930 8.605641 1.080409 45 H 9.184102 2.744610 11.344265 2.162192 9.659270 46 H 7.221699 4.025469 8.807192 2.146568 6.913575 47 H 10.898924 5.074873 13.184652 3.404355 11.000259 48 H 9.326582 5.884769 11.093077 3.404982 8.707100 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720293 2.453951 2.454156 1.435191 32 H 6.803858 6.149268 8.073749 7.527735 8.391017 33 H 5.757259 4.827853 6.831837 6.066419 6.965079 34 H 7.023139 6.362158 8.230371 7.672226 8.516988 35 H 6.212277 4.762123 7.163620 5.942684 7.048663 36 H 7.669782 6.422925 8.738817 7.661592 8.736424 37 H 6.492528 5.654618 7.606960 6.901246 7.786396 38 H 6.948031 5.177574 7.789648 6.253881 7.489187 39 H 8.782713 6.971052 9.663698 8.043910 9.336451 40 H 11.150949 10.207265 12.381634 11.535072 12.558639 41 H 11.193662 9.449165 12.122510 10.524419 11.819332 42 H 9.270629 8.448112 10.383220 9.653469 10.557807 43 H 2.929508 4.299332 4.257942 5.300039 5.282921 44 H 9.812629 8.162096 10.524282 8.998171 10.153022 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279447 3.311497 0.000000 34 H 9.881282 2.593542 1.778255 0.000000 35 H 8.298010 3.058455 4.283619 4.731034 0.000000 36 H 10.024118 2.492618 4.743878 4.530636 1.775885 37 H 9.105296 2.474386 4.898078 4.856640 1.774421 38 H 8.656177 4.034876 2.572569 3.479095 3.481421 39 H 10.486855 4.306813 4.508516 4.617310 3.519989 40 H 13.918059 4.511802 6.141406 4.678097 6.462059 41 H 12.964687 5.797136 6.571477 6.157616 5.546161 42 H 11.838017 4.756408 3.632107 2.540627 6.742257 43 H 6.622843 5.156465 4.671864 5.293205 5.938651 44 H 11.138386 6.907502 4.774781 5.187891 7.120397 45 H 4.583639 6.828257 6.011993 7.076064 6.644557 46 H 4.597385 5.589712 4.282822 5.827173 3.960527 47 H 2.675785 8.947615 7.746433 9.088410 8.163703 48 H 2.675810 8.059888 6.517151 8.175282 6.187987 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979980 4.815647 0.000000 39 H 3.152203 4.691205 2.393734 0.000000 40 H 4.970874 6.179644 6.022948 4.948343 0.000000 41 H 4.520047 6.286694 4.733833 2.493972 4.298048 42 H 6.246000 7.042917 4.522099 5.254197 4.318608 43 H 6.830371 5.623673 6.644694 8.319345 9.355848 44 H 7.183408 8.308057 3.708462 4.557876 6.825092 45 H 7.949714 6.655199 7.500013 9.294443 11.201737 46 H 5.631401 5.100139 4.218983 5.944178 9.440420 47 H 9.706761 8.492930 8.835925 10.724542 13.291412 48 H 7.931988 7.348949 6.309252 8.009167 11.863824 41 42 43 44 45 41 H 0.000000 42 H 6.042048 0.000000 43 H 10.463757 7.606396 0.000000 44 H 5.539902 4.166540 9.360682 0.000000 45 H 11.637182 9.364459 2.295323 10.334861 0.000000 46 H 8.426021 7.827568 4.765936 7.323082 4.294904 47 H 13.175535 11.236780 4.714739 11.497093 2.454857 48 H 10.459982 10.014397 6.315969 8.904356 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833759 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9419471051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8998298025 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.77D-15 for 1857. 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 3.66D-15 for 1857. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3164 2912. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000588 -0.000003525 -0.000002274 2 9 0.000000386 -0.000002264 -0.000000327 3 9 -0.000000371 0.000002000 0.000000438 4 8 -0.000000387 0.000001695 0.000000604 5 7 0.000000108 -0.000000929 0.000003264 6 7 -0.000000089 -0.000000470 -0.000001602 7 7 -0.000000032 0.000000534 0.000004091 8 7 0.000000211 -0.000000865 0.000005591 9 7 -0.000000414 0.000001868 -0.000000511 10 6 -0.000000035 0.000000195 0.000000214 11 6 0.000000006 -0.000000323 -0.000001775 12 6 0.000000282 -0.000001386 0.000001451 13 6 -0.000000089 0.000000668 0.000000313 14 6 -0.000000260 0.000001164 -0.000003043 15 6 0.000000288 -0.000001157 -0.000001934 16 6 0.000000207 -0.000000516 -0.000000131 17 6 -0.000000421 0.000002389 0.000000544 18 6 0.000000293 -0.000001506 -0.000001743 19 6 -0.000000100 -0.000000169 -0.000000078 20 6 -0.000000442 0.000002866 0.000000646 21 6 0.000000460 -0.000001592 0.000004250 22 6 0.000000483 -0.000003236 -0.000002119 23 6 -0.000000211 0.000001539 0.000000513 24 6 0.000000093 -0.000000804 -0.000001555 25 6 0.000000105 0.000000690 0.000005541 26 6 0.000000256 -0.000001769 -0.000002037 27 6 -0.000000191 0.000000885 -0.000000773 28 6 0.000000101 -0.000001069 -0.000001785 29 6 -0.000000253 0.000001586 -0.000000553 30 6 -0.000000127 0.000000591 -0.000001002 31 6 -0.000000144 0.000001434 -0.000000840 32 1 0.000000185 -0.000001414 -0.000002130 33 1 0.000000286 -0.000001458 0.000001597 34 1 0.000000466 -0.000002545 0.000001081 35 1 -0.000000441 0.000002154 -0.000002697 36 1 -0.000000365 0.000001725 -0.000003035 37 1 -0.000000200 0.000000687 -0.000004429 38 1 -0.000000243 0.000001778 0.000001904 39 1 -0.000000552 0.000003388 0.000000790 40 1 0.000000226 -0.000001161 -0.000000179 41 1 -0.000000706 0.000004202 0.000000939 42 1 0.000000560 -0.000002841 0.000003710 43 1 0.000000699 -0.000004335 -0.000002301 44 1 -0.000000164 0.000001634 0.000006538 45 1 0.000000481 -0.000003029 -0.000002575 46 1 -0.000000309 0.000001617 -0.000000478 47 1 0.000000278 -0.000001804 -0.000002109 48 1 -0.000000503 0.000002882 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006538 RMS 0.000001801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000029 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= -6.82D-12 DEPred=-1.38D-11 R= 4.94D-01 Trust test= 4.94D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00229 0.00317 0.00390 0.00541 0.00656 Eigenvalues --- 0.00864 0.00971 0.01216 0.01479 0.01514 Eigenvalues --- 0.01724 0.01876 0.01971 0.02100 0.02107 Eigenvalues --- 0.02151 0.02165 0.02185 0.02199 0.02209 Eigenvalues --- 0.02213 0.02222 0.02232 0.02248 0.02263 Eigenvalues --- 0.02272 0.02284 0.02293 0.02322 0.02478 Eigenvalues --- 0.02516 0.02687 0.02991 0.03506 0.03939 Eigenvalues --- 0.04994 0.05257 0.05313 0.05567 0.05613 Eigenvalues --- 0.05703 0.06037 0.06334 0.06533 0.07034 Eigenvalues --- 0.07759 0.08360 0.08442 0.09319 0.12377 Eigenvalues --- 0.14630 0.15399 0.15494 0.15945 0.15986 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16033 0.16106 0.16175 0.16466 0.17152 Eigenvalues --- 0.17657 0.19513 0.20644 0.22001 0.22216 Eigenvalues --- 0.22890 0.23159 0.23291 0.23977 0.24181 Eigenvalues --- 0.24237 0.24746 0.24854 0.25029 0.25277 Eigenvalues --- 0.25602 0.25892 0.26404 0.26739 0.27481 Eigenvalues --- 0.28803 0.29238 0.29888 0.31074 0.32112 Eigenvalues --- 0.32497 0.32811 0.34050 0.34513 0.34519 Eigenvalues --- 0.34604 0.34661 0.34856 0.34981 0.35119 Eigenvalues --- 0.35467 0.35491 0.35580 0.35624 0.35668 Eigenvalues --- 0.35755 0.35832 0.36053 0.36085 0.36253 Eigenvalues --- 0.36662 0.40677 0.41546 0.42160 0.42645 Eigenvalues --- 0.42967 0.43512 0.44327 0.46020 0.46497 Eigenvalues --- 0.46628 0.46840 0.47602 0.47830 0.47982 Eigenvalues --- 0.48211 0.48982 0.49933 0.50403 0.52245 Eigenvalues --- 0.52591 0.53561 0.55405 0.56417 0.61432 Eigenvalues --- 0.64291 0.66082 1.29281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.66883161D-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= 2.28875237D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002540 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 -0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11917 -0.00000 0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00623 -0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13695 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 3.12347 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01142 0.00000 0.00000 0.00000 0.00000 -0.01142 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 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 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 0.000025 0.000004 NO Predicted change in Energy=-8.472800D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763099 -1.701497 2.596168 2 9 0 -3.549696 -0.999434 1.766634 3 9 0 -6.991889 -0.956783 -1.398854 4 8 0 -0.814836 0.236370 -1.265749 5 7 0 -2.119031 2.019099 0.700650 6 7 0 1.555729 -1.052755 0.249881 7 7 0 -1.848834 2.725737 -0.421629 8 7 0 -3.658609 3.572129 0.623579 9 7 0 8.633010 0.990569 -1.670400 10 6 0 -1.514119 -0.222416 -0.134660 11 6 0 -0.878739 -1.580935 0.288735 12 6 0 -1.367031 0.817477 1.003925 13 6 0 -2.998757 -0.433015 -0.467688 14 6 0 -0.818924 -2.561880 -0.886688 15 6 0 0.489456 -1.408515 0.897780 16 6 0 -3.943050 -0.805880 0.487405 17 6 0 -3.470910 -0.247659 -1.767039 18 6 0 2.658963 -0.984341 1.074870 19 6 0 -5.286156 -0.988162 0.208269 20 6 0 -4.810079 -0.419943 -2.100254 21 6 0 -3.203604 2.529737 1.300547 22 6 0 2.417504 -1.300502 2.383250 23 6 0 -5.695425 -0.787290 -1.100570 24 6 0 3.954001 -0.573999 0.498482 25 6 0 -2.799166 3.644568 -0.421940 26 6 0 5.152194 -0.726528 1.207385 27 6 0 3.990398 -0.017035 -0.785746 28 6 0 6.357602 -0.323763 0.655623 29 6 0 5.190414 0.387231 -1.349069 30 6 0 6.379637 0.236246 -0.627198 31 6 0 7.625820 0.653137 -1.204261 32 1 0 -1.530270 -1.997728 1.061558 33 1 0 -0.312858 1.081529 1.107301 34 1 0 -1.734969 0.429346 1.952550 35 1 0 -0.160239 -2.178844 -1.666877 36 1 0 -1.815055 -2.714620 -1.308696 37 1 0 -0.436403 -3.527123 -0.546856 38 1 0 -1.012601 1.183202 -1.366183 39 1 0 -2.758076 0.032998 -2.532505 40 1 0 -5.983073 -1.274460 0.985455 41 1 0 -5.163992 -0.273621 -3.113404 42 1 0 -3.612923 2.120604 2.212781 43 1 0 3.102411 -1.307334 3.218119 44 1 0 -2.866832 4.390550 -1.200538 45 1 0 5.152725 -1.174170 2.194929 46 1 0 3.064096 0.097037 -1.336058 47 1 0 7.280625 -0.446648 1.210515 48 1 0 5.210059 0.820130 -2.342754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447608 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599958 4.266382 6.292640 0.000000 5 N 5.073706 3.506375 6.083464 2.957325 0.000000 6 N 2.560116 5.326232 8.705705 3.094924 4.810752 7 N 5.960679 4.643094 6.400542 2.824648 1.353460 8 N 7.159172 4.713558 5.975955 4.773248 2.188183 9 N 9.348065 12.813728 15.748122 9.486535 11.058305 10 C 3.851081 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107465 6.372450 2.392301 3.829913 12 C 3.663048 2.940564 6.368703 2.407079 1.449611 13 C 5.014760 2.369928 4.133583 2.419605 2.855135 14 C 3.920886 4.115637 6.398761 2.823811 5.019490 15 C 1.745062 4.151746 7.838948 3.014578 4.311797 16 C 5.234200 1.352264 3.588337 3.734376 3.369425 17 C 6.251244 3.613616 3.610499 2.745962 3.613206 18 C 2.534357 6.247096 9.962882 4.363017 5.655963 19 C 6.542507 2.333222 2.343790 4.864660 4.395082 20 C 7.399938 4.108187 2.353817 4.133898 4.586472 21 C 5.942786 3.576600 5.813234 4.189466 1.340496 22 C 1.715573 6.006524 10.146878 5.111281 5.867797 23 C 7.497611 3.587481 1.341089 4.989520 4.889867 24 C 3.981633 7.621986 11.115705 5.148885 6.606568 25 C 7.097825 5.188439 6.301247 4.033037 2.089245 26 C 4.705682 8.724111 12.422731 6.530621 7.788835 27 C 4.968925 8.020770 11.039458 4.835792 6.609109 28 C 6.079666 9.992268 13.521482 7.446428 8.794562 29 C 6.287193 9.381895 12.256318 6.007722 7.764813 30 C 6.759470 10.288293 13.446801 7.222755 8.784594 31 C 8.190513 11.681154 14.707383 8.451163 10.022807 32 H 2.775305 2.360467 6.080006 3.304452 4.075757 33 H 3.334613 3.904132 7.419231 2.568588 2.075250 34 H 3.345905 2.317155 6.386585 3.352810 2.059629 35 H 4.387934 4.966732 6.945265 2.534297 5.202381 36 H 4.787615 3.925366 5.467882 3.116188 5.151501 37 H 3.827573 4.629690 7.092738 3.850181 5.928581 38 H 5.212948 4.584244 6.350786 0.972465 2.488917 39 H 6.458361 4.491678 4.493329 2.328564 3.847891 40 H 6.948927 2.570448 2.608363 5.836198 5.085220 41 H 8.352751 5.191101 2.597614 4.752797 5.392157 42 H 5.822801 3.152409 5.825086 4.845596 2.128041 43 H 2.452462 6.815580 11.105594 6.150847 6.683282 44 H 8.043906 6.190505 6.756434 4.633805 3.130097 45 H 4.439357 8.714706 12.667051 7.041144 8.081353 46 H 4.898134 7.387231 10.111247 3.882070 5.891291 47 H 6.780326 10.858668 14.518046 8.493225 9.731053 48 H 7.108236 9.845364 12.366725 6.148176 8.025920 6 7 8 9 10 6 N 0.000000 7 N 5.130202 0.000000 8 N 6.979865 2.254800 0.000000 9 N 7.612526 10.697629 12.767563 0.000000 10 C 3.203326 2.980938 4.424063 10.334120 0.000000 11 C 2.491409 4.471366 5.864628 10.046104 1.558379 12 C 3.550898 2.430184 3.603346 10.352912 1.548996 13 C 4.652131 3.361868 4.203266 11.780114 1.536037 14 C 3.034506 5.407022 6.926094 10.127841 2.553808 15 C 1.297412 4.929551 6.487560 8.869533 2.546973 16 C 5.509441 4.205283 4.389353 12.885675 2.574316 17 C 5.475696 3.644495 4.510107 12.167474 2.548398 18 C 1.379280 6.026974 7.802358 6.864839 4.411134 19 C 6.842317 5.099510 4.859800 14.184074 3.864225 20 C 6.815211 4.634874 4.968077 13.523718 3.842647 21 C 6.048917 2.199934 1.323592 12.300447 3.533911 22 C 2.314152 6.502275 7.984868 7.766183 4.791638 23 C 7.380611 5.253435 5.111344 14.449551 4.328439 24 C 2.458194 6.738527 8.669363 5.389345 5.515869 25 C 6.440597 1.321886 1.355359 11.802415 4.085026 26 C 3.736014 7.974096 9.820872 4.831785 6.818720 27 C 2.841276 6.461579 8.565956 4.832362 5.546692 28 C 4.873811 8.820743 10.747254 3.509321 7.911940 29 C 4.223876 7.475276 9.609376 3.509806 6.840849 30 C 5.069603 8.599276 10.651711 2.595181 7.922395 31 C 6.470750 9.730224 11.798299 1.159990 9.243869 32 H 3.327940 4.961094 5.978710 10.940099 2.140779 33 H 2.963436 2.720344 4.198944 9.367627 2.164664 34 H 3.990539 3.305011 3.917096 10.997078 2.197729 35 H 2.808306 5.334502 7.110448 9.347000 2.829892 36 H 4.068555 5.512306 6.830490 11.091497 2.771282 37 H 3.275039 6.411621 7.883648 10.194417 3.500352 38 H 3.769282 1.992707 4.082583 9.652330 1.934924 39 H 5.246850 3.540248 4.826725 11.463725 2.713361 40 H 7.577847 5.922279 5.387348 15.027102 4.725781 41 H 7.554693 5.218436 5.569651 13.929742 4.711382 42 H 6.374806 3.227741 2.152807 12.896470 3.924946 43 H 3.356706 7.350391 8.732250 7.730814 5.807798 44 H 7.161866 2.101101 2.150378 12.001125 4.923961 45 H 4.091007 8.430746 10.130948 5.633759 7.125982 46 H 2.472325 5.646514 7.817366 5.650043 4.743992 47 H 5.836490 9.801782 11.668843 3.492021 8.899847 48 H 4.856293 7.559764 9.748123 3.492521 7.153820 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900491 3.870882 2.495283 0.000000 16 C 3.167046 3.088359 1.393887 3.838207 4.492069 17 C 3.566957 3.638553 1.394847 3.628177 4.912570 18 C 3.672774 4.411373 5.890097 4.293255 2.217667 19 C 4.447829 4.387818 2.448940 4.861243 5.831794 20 C 4.744535 4.798096 2.438510 4.689345 6.168513 21 C 4.829740 2.528403 3.456374 6.032849 5.413939 22 C 3.915463 4.550943 6.181931 4.770539 2.436321 23 C 5.075481 5.073379 2.792502 5.193763 6.529324 24 C 4.940980 5.523138 7.020983 5.352680 3.585935 25 C 5.612395 3.475132 4.082721 6.531259 6.171737 26 C 6.160039 6.702659 8.326465 6.588468 4.722509 27 C 5.225781 5.709761 7.008743 5.442059 4.126387 28 C 7.353891 7.816245 9.424182 7.674010 5.972476 29 C 6.587161 6.980098 8.277206 6.709932 5.511083 30 C 7.538242 7.937837 9.403596 7.727621 6.302779 31 C 8.918948 9.261450 10.705321 9.041620 7.719889 32 H 1.093373 2.820523 2.635029 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184080 2.624485 34 H 2.746386 1.088996 2.863281 4.224671 3.072188 35 H 2.167524 4.191357 3.541632 1.090540 2.755535 36 H 2.171110 4.245545 2.704472 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424209 2.713717 3.780617 3.754823 39 H 3.754475 3.880303 2.130390 3.633512 4.938752 40 H 5.160772 5.067977 3.424295 5.641879 6.474510 41 H 5.625568 5.706121 3.422494 5.392032 7.024176 42 H 4.987896 2.864176 3.752744 6.272065 5.568969 43 H 4.950323 5.421567 7.181494 5.813794 3.495962 44 H 6.467541 4.458241 4.880703 7.254565 7.021165 45 H 6.338580 6.920431 8.607293 6.861684 4.845988 46 H 4.582738 5.062553 6.147618 4.727538 3.726324 47 H 8.289240 8.742004 10.415480 8.629899 6.866073 48 H 7.054311 7.379592 8.512984 7.064472 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630501 6.796653 0.000000 19 C 1.383863 2.783039 7.992242 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512026 4.146742 6.838814 4.231514 4.779835 22 C 6.655489 7.280577 1.367523 8.010898 8.550740 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900462 7.769710 1.475712 9.253986 9.142552 25 C 4.684214 4.172525 7.311526 5.295703 4.835365 26 C 9.124042 9.134246 2.510026 10.489321 10.501493 27 C 8.073585 7.529093 2.484007 9.380064 8.907225 28 C 10.313300 10.122981 3.780484 11.671275 11.503096 29 C 9.392354 8.694614 3.763632 10.680615 10.061097 30 C 10.434857 9.928076 4.269693 11.759588 11.305318 31 C 11.782581 11.147448 5.704861 13.092297 12.514228 32 H 2.751666 3.850947 4.310081 3.981710 4.821164 33 H 4.138222 4.472346 3.619474 5.461280 5.724320 34 H 2.923706 4.160189 4.698455 4.202710 5.157792 35 H 4.564605 3.834065 4.109977 5.586495 4.990247 36 H 3.376038 3.006299 5.356500 4.162978 3.855163 37 H 4.557568 4.631626 4.321693 5.525996 5.585396 38 H 3.997470 2.872513 4.912979 5.045493 4.186857 39 H 3.350781 1.082977 6.587294 3.865980 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409944 41 H 3.839248 2.163307 8.901988 3.399854 1.083114 42 H 3.413241 4.633337 7.090281 4.059828 5.146828 43 H 7.572766 8.317648 2.212349 8.917911 9.574970 44 H 5.568688 4.711563 8.037496 6.063697 5.265600 45 H 9.261987 9.535340 2.740332 10.627872 10.875428 46 H 7.296600 6.558267 2.673216 8.560918 7.928045 47 H 11.252680 11.157998 4.654811 12.618309 12.535829 48 H 9.717670 8.765321 4.630806 10.952086 10.099493 21 22 23 24 25 21 C 0.000000 22 C 6.887658 0.000000 23 C 4.793454 8.844208 0.000000 24 C 7.842691 2.537909 9.783347 0.000000 25 C 2.091263 7.715987 5.337622 8.015532 0.000000 26 C 8.968350 3.031606 11.090590 1.400527 9.218748 27 C 7.911532 3.763485 9.721500 1.400276 7.722556 28 C 9.998752 4.411698 12.189115 2.421695 10.037688 29 C 9.059268 4.946481 10.951837 2.422008 8.677741 30 C 10.040658 5.207964 12.127606 2.794166 9.793325 31 C 11.272627 6.619176 13.399297 4.229356 10.873869 32 H 4.832712 4.221127 4.846491 5.693969 5.970458 33 H 3.238992 3.841483 6.110582 4.617090 3.884518 34 H 2.644549 4.518950 5.146548 5.956962 4.136227 35 H 6.343376 4.880551 5.735452 4.918463 6.513519 36 H 6.019926 5.791783 4.337648 6.413280 6.495697 37 H 6.910561 4.657054 5.955719 5.393452 7.551913 38 H 3.704741 5.656205 5.087457 5.588548 3.184608 39 H 4.596139 7.261508 3.369174 7.389675 4.183253 40 H 4.721933 8.516115 2.161383 9.973626 6.026181 41 H 5.584345 9.420551 2.144243 9.811919 5.309292 42 H 1.080325 6.935350 4.875546 8.213285 3.150623 43 H 7.626665 1.079884 9.814450 2.942688 8.520562 44 H 3.135518 8.553118 5.900929 8.605648 1.080409 45 H 9.184067 2.744605 11.344265 2.162193 9.659235 46 H 7.221758 4.025475 8.807196 2.146568 6.913641 47 H 10.898900 5.074871 13.184650 3.404355 11.000233 48 H 9.326635 5.884774 11.093079 3.404982 8.707161 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803862 6.149264 8.073751 7.527731 8.391017 33 H 5.757246 4.827885 6.831829 6.066449 6.965090 34 H 7.023128 6.362181 8.230364 7.672248 8.516996 35 H 6.212290 4.762100 7.163629 5.942661 7.048657 36 H 7.669793 6.422906 8.738825 7.661573 8.736419 37 H 6.492543 5.654587 7.606969 6.901216 7.786386 38 H 6.948023 5.177594 7.789643 6.253899 7.489193 39 H 8.782712 6.971052 9.663696 8.043910 9.336450 40 H 11.150948 10.207271 12.381634 11.535078 12.558641 41 H 11.193661 9.449163 12.122509 10.524416 11.819330 42 H 9.270613 8.448145 10.383209 9.653502 10.557819 43 H 2.929504 4.299340 4.257941 5.300048 5.282926 44 H 9.812612 8.162136 10.524270 8.998213 10.153037 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279459 3.311497 0.000000 34 H 9.881291 2.593542 1.778255 0.000000 35 H 8.298003 3.058455 4.283619 4.731034 0.000000 36 H 10.024112 2.492617 4.743879 4.530636 1.775885 37 H 9.105284 2.474386 4.898078 4.856640 1.774421 38 H 8.656184 4.034876 2.572568 3.479095 3.481421 39 H 10.486854 4.306814 4.508514 4.617310 3.519987 40 H 13.918062 4.511803 6.141407 4.678099 6.462056 41 H 12.964683 5.797137 6.571476 6.157617 5.546157 42 H 11.838031 4.756408 3.632106 2.540627 6.742257 43 H 6.622848 5.156465 4.671860 5.293200 5.938653 44 H 11.138403 6.907502 4.774781 5.187892 7.120397 45 H 4.583638 6.828265 6.011964 7.076040 6.644585 46 H 4.597385 5.589705 4.282878 5.827212 3.960481 47 H 2.675785 8.947619 7.746415 9.088394 8.163721 48 H 2.675810 8.059882 6.517194 8.175315 6.187952 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979982 4.815647 0.000000 39 H 3.152206 4.691207 2.393732 0.000000 40 H 4.970871 6.179644 6.022947 4.948342 0.000000 41 H 4.520048 6.286695 4.733831 2.493972 4.298048 42 H 6.246001 7.042918 4.522099 5.254198 4.318611 43 H 6.830372 5.623674 6.644691 8.319343 9.355848 44 H 7.183411 8.308058 3.708463 4.557875 6.825091 45 H 7.949738 6.655233 7.499998 9.294442 11.201736 46 H 5.631366 5.100085 4.219019 5.944180 9.440429 47 H 9.706776 8.492950 8.835914 10.724540 13.291411 48 H 7.931958 7.348904 6.309280 8.009167 11.863831 41 42 43 44 45 41 H 0.000000 42 H 6.042050 0.000000 43 H 10.463755 7.606390 0.000000 44 H 5.539900 4.166540 9.360677 0.000000 45 H 11.637184 9.364425 2.295308 10.334825 0.000000 46 H 8.426019 7.827622 4.765947 7.323151 4.294904 47 H 13.175534 11.236757 4.714734 11.497066 2.454855 48 H 10.459978 10.014447 6.315979 8.904422 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833758 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9417215921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8996042990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 490 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2400 770. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000464 -0.000003402 -0.000002351 2 9 0.000000373 -0.000002241 -0.000000450 3 9 -0.000000392 0.000001993 0.000000444 4 8 -0.000000205 0.000001651 0.000000564 5 7 0.000000256 -0.000000847 0.000003250 6 7 0.000000226 -0.000000367 -0.000001527 7 7 -0.000000048 0.000000584 0.000004155 8 7 0.000000373 -0.000000627 0.000005587 9 7 -0.000000464 0.000001912 -0.000000506 10 6 -0.000000029 0.000000133 0.000000242 11 6 0.000000083 -0.000000410 -0.000001760 12 6 0.000000250 -0.000001231 0.000001472 13 6 -0.000000161 0.000000652 0.000000167 14 6 -0.000000287 0.000001142 -0.000003068 15 6 0.000000002 -0.000001308 -0.000001741 16 6 0.000000170 -0.000000593 0.000000128 17 6 -0.000000440 0.000002400 0.000000538 18 6 0.000000350 -0.000001466 -0.000001733 19 6 -0.000000047 -0.000000149 -0.000000028 20 6 -0.000000488 0.000002839 0.000000683 21 6 0.000000379 -0.000001789 0.000004118 22 6 0.000000590 -0.000003213 -0.000002319 23 6 -0.000000164 0.000001588 0.000000384 24 6 0.000000053 -0.000000832 -0.000001575 25 6 -0.000000064 0.000000524 0.000005556 26 6 0.000000128 -0.000001748 -0.000002118 27 6 -0.000000179 0.000000864 -0.000000672 28 6 0.000000125 -0.000001193 -0.000001594 29 6 -0.000000535 0.000001628 -0.000000595 30 6 -0.000000288 0.000000571 -0.000000944 31 6 0.000000222 0.000001457 -0.000000970 32 1 0.000000197 -0.000001392 -0.000002151 33 1 0.000000306 -0.000001487 0.000001618 34 1 0.000000439 -0.000002559 0.000001077 35 1 -0.000000427 0.000002169 -0.000002709 36 1 -0.000000390 0.000001734 -0.000003047 37 1 -0.000000212 0.000000694 -0.000004418 38 1 -0.000000258 0.000001833 0.000001905 39 1 -0.000000578 0.000003344 0.000000804 40 1 0.000000206 -0.000001160 -0.000000177 41 1 -0.000000712 0.000004191 0.000000954 42 1 0.000000524 -0.000002841 0.000003793 43 1 0.000000715 -0.000004348 -0.000002324 44 1 -0.000000147 0.000001614 0.000006547 45 1 0.000000494 -0.000003130 -0.000002608 46 1 -0.000000257 0.000001698 -0.000000429 47 1 0.000000321 -0.000001868 -0.000002167 48 1 -0.000000474 0.000002984 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006547 RMS 0.000001805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000084 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= -9.09D-13 DEPred=-8.47D-12 R= 1.07D-01 Trust test= 1.07D-01 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00305 0.00321 0.00407 0.00515 0.00659 Eigenvalues --- 0.00867 0.00967 0.01199 0.01497 0.01511 Eigenvalues --- 0.01725 0.01879 0.01970 0.02100 0.02107 Eigenvalues --- 0.02150 0.02166 0.02184 0.02198 0.02209 Eigenvalues --- 0.02212 0.02222 0.02231 0.02249 0.02262 Eigenvalues --- 0.02274 0.02286 0.02298 0.02322 0.02479 Eigenvalues --- 0.02518 0.02688 0.02973 0.03599 0.03933 Eigenvalues --- 0.04992 0.05244 0.05326 0.05582 0.05612 Eigenvalues --- 0.05700 0.06038 0.06338 0.06535 0.07027 Eigenvalues --- 0.07764 0.08186 0.08435 0.09319 0.12366 Eigenvalues --- 0.14606 0.15182 0.15484 0.15939 0.15982 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16012 Eigenvalues --- 0.16033 0.16107 0.16174 0.16465 0.17158 Eigenvalues --- 0.17588 0.19482 0.20928 0.21989 0.22218 Eigenvalues --- 0.22869 0.23118 0.23282 0.23974 0.24118 Eigenvalues --- 0.24232 0.24753 0.24858 0.25036 0.25296 Eigenvalues --- 0.25606 0.25892 0.26387 0.26732 0.27481 Eigenvalues --- 0.28807 0.29220 0.29891 0.30911 0.32046 Eigenvalues --- 0.32450 0.32773 0.33974 0.34513 0.34517 Eigenvalues --- 0.34603 0.34662 0.34855 0.34911 0.35135 Eigenvalues --- 0.35462 0.35491 0.35581 0.35619 0.35668 Eigenvalues --- 0.35755 0.35803 0.36057 0.36074 0.36242 Eigenvalues --- 0.36663 0.40740 0.41386 0.42206 0.42649 Eigenvalues --- 0.42941 0.43512 0.44309 0.45982 0.46328 Eigenvalues --- 0.46628 0.46841 0.47583 0.47817 0.47981 Eigenvalues --- 0.48229 0.48982 0.49925 0.50414 0.52172 Eigenvalues --- 0.52540 0.53559 0.55393 0.56406 0.61398 Eigenvalues --- 0.64062 0.66079 1.29170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.60698673D-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= 3.04698017D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006037 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84880 0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87558 -0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91076 A14 1.92111 -0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 -0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 -0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 -0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 -0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90018 0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 0.00000 0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18401 0.00000 0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A44 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A45 2.00376 -0.00000 0.00000 0.00000 0.00000 2.00376 A46 2.07385 0.00000 0.00000 0.00000 0.00000 2.07385 A47 2.20548 0.00000 0.00000 -0.00000 -0.00000 2.20548 A48 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 A49 2.11168 -0.00000 0.00000 0.00000 0.00000 2.11168 A50 2.12498 0.00000 0.00000 -0.00000 -0.00000 2.12498 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12003 0.00000 0.00000 -0.00000 -0.00000 2.12003 A53 2.09686 -0.00000 0.00000 0.00000 0.00000 2.09686 A54 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21416 -0.00000 0.00000 0.00000 0.00000 2.21416 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11087 -0.00000 0.00000 0.00000 0.00000 2.11087 A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08399 -0.00000 0.00000 0.00000 0.00000 2.08399 A62 2.13095 0.00000 0.00000 -0.00000 -0.00000 2.13095 A63 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 0.00000 0.00000 -0.00000 -0.00000 2.08475 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07751 A66 2.00264 -0.00000 0.00000 -0.00000 -0.00000 2.00264 A67 2.12366 -0.00000 0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 0.00000 0.00000 0.00000 0.00000 2.15687 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07408 A72 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 0.00000 0.00000 -0.00000 -0.00000 2.07771 A74 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A75 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A76 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A77 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A78 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A81 2.09729 -0.00000 0.00000 0.00000 0.00000 2.09729 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09343 0.00000 0.00000 -0.00000 -0.00000 2.09343 A84 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14100 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00530 D4 3.12249 0.00000 0.00000 -0.00001 -0.00001 3.12249 D5 -2.84307 -0.00000 0.00000 -0.00001 -0.00001 -2.84308 D6 -0.75733 0.00000 0.00000 -0.00001 -0.00001 -0.75734 D7 1.35588 0.00000 0.00000 -0.00000 -0.00000 1.35588 D8 3.03742 -0.00000 0.00000 -0.00001 -0.00001 3.03742 D9 0.00984 -0.00000 0.00000 0.00000 0.00000 0.00984 D10 -1.02799 0.00000 0.00000 -0.00000 -0.00000 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-0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000392 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-6.772363D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763100 -1.701507 2.596174 2 9 0 -3.549692 -0.999396 1.766648 3 9 0 -6.991892 -0.956793 -1.398832 4 8 0 -0.814834 0.236346 -1.265762 5 7 0 -2.119012 2.019106 0.700622 6 7 0 1.555724 -1.052755 0.249886 7 7 0 -1.848817 2.725730 -0.421666 8 7 0 -3.658590 3.572137 0.623534 9 7 0 8.632997 0.990612 -1.670379 10 6 0 -1.514116 -0.222422 -0.134665 11 6 0 -0.878743 -1.580939 0.288746 12 6 0 -1.367018 0.817484 1.003908 13 6 0 -2.998756 -0.433020 -0.467686 14 6 0 -0.818933 -2.561898 -0.886667 15 6 0 0.489453 -1.408519 0.897787 16 6 0 -3.943049 -0.805865 0.487417 17 6 0 -3.470913 -0.247688 -1.767039 18 6 0 2.658960 -0.984346 1.074873 19 6 0 -5.286157 -0.988147 0.208288 20 6 0 -4.810083 -0.419973 -2.100248 21 6 0 -3.203586 2.529751 1.300513 22 6 0 2.417505 -1.300511 2.383252 23 6 0 -5.695428 -0.787298 -1.100554 24 6 0 3.953996 -0.573997 0.498486 25 6 0 -2.799149 3.644561 -0.421988 26 6 0 5.152201 -0.726626 1.207346 27 6 0 3.990376 -0.016925 -0.785695 28 6 0 6.357608 -0.323849 0.655588 29 6 0 5.190390 0.387353 -1.349013 30 6 0 6.379627 0.236269 -0.627186 31 6 0 7.625809 0.653171 -1.204244 32 1 0 -1.530276 -1.997720 1.061573 33 1 0 -0.312842 1.081531 1.107275 34 1 0 -1.734953 0.429366 1.952539 35 1 0 -0.160244 -2.178875 -1.666859 36 1 0 -1.815064 -2.714638 -1.308673 37 1 0 -0.436419 -3.527139 -0.546822 38 1 0 -1.012599 1.183176 -1.366209 39 1 0 -2.758079 0.032952 -2.532512 40 1 0 -5.983073 -1.274428 0.985480 41 1 0 -5.163997 -0.273670 -3.113400 42 1 0 -3.612904 2.120628 2.212752 43 1 0 3.102415 -1.307340 3.218119 44 1 0 -2.866814 4.390535 -1.200594 45 1 0 5.152743 -1.174358 2.194849 46 1 0 3.064064 0.097222 -1.335973 47 1 0 7.280642 -0.446813 1.210444 48 1 0 5.210023 0.820338 -2.342662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447611 0.000000 3 F 8.755260 4.676625 0.000000 4 O 4.599967 4.266382 6.292642 0.000000 5 N 5.073722 3.506367 6.083473 2.957327 0.000000 6 N 2.560117 5.326226 8.705701 3.094917 4.810736 7 N 5.960696 4.643087 6.400551 2.824651 1.353460 8 N 7.159188 4.713543 5.975958 4.773248 2.188184 9 N 9.348062 12.813711 15.748121 9.486524 11.058262 10 C 3.851089 2.891755 5.669519 1.406714 2.467398 11 C 2.834504 3.107467 6.372446 2.392300 3.829913 12 C 3.663063 2.940560 6.368707 2.407079 1.449611 13 C 5.014764 2.369928 4.133583 2.419606 2.855138 14 C 3.920877 4.115645 6.398758 2.823809 5.019491 15 C 1.745062 4.151745 7.838944 3.014579 4.311795 16 C 5.234203 1.352264 3.588336 3.734377 3.369425 17 C 6.251246 3.613615 3.610499 2.745965 3.613217 18 C 2.534356 6.247090 9.962877 4.363015 5.655953 19 C 6.542506 2.333222 2.343790 4.864662 4.395084 20 C 7.399938 4.108187 2.353817 4.133901 4.586484 21 C 5.942801 3.576584 5.813237 4.189465 1.340496 22 C 1.715573 6.006522 10.146875 5.111286 5.867801 23 C 7.497610 3.587481 1.341089 4.989523 4.889876 24 C 3.981631 7.621976 11.115701 5.148879 6.606547 25 C 7.097843 5.188428 6.301252 4.033038 2.089245 26 C 4.705682 8.724114 12.422728 6.530627 7.788861 27 C 4.968919 8.020743 11.039452 4.835768 6.609023 28 C 6.079665 9.992267 13.521480 7.446430 8.794576 29 C 6.287188 9.381868 12.256313 6.007699 7.764727 30 C 6.759467 10.288278 13.446797 7.222745 8.784557 31 C 8.190510 11.681138 14.707381 8.451152 10.022766 32 H 2.775305 2.360470 6.079998 3.304451 4.075756 33 H 3.334632 3.904129 7.419235 2.568587 2.075250 34 H 3.345916 2.317152 6.386590 3.352810 2.059629 35 H 4.387926 4.966739 6.945267 2.534296 5.202383 36 H 4.787608 3.925377 5.467879 3.116184 5.151503 37 H 3.827558 4.629697 7.092731 3.850180 5.928581 38 H 5.212963 4.584240 6.350786 0.972465 2.488920 39 H 6.458364 4.491678 4.493329 2.328568 3.847904 40 H 6.948927 2.570450 2.608362 5.836199 5.085221 41 H 8.352750 5.191101 2.597614 4.752800 5.392172 42 H 5.822812 3.152389 5.825086 4.845593 2.128040 43 H 2.452464 6.815579 11.105591 6.150853 6.683288 44 H 8.043924 6.190493 6.756440 4.633806 3.130097 45 H 4.439359 8.714719 12.667045 7.041156 8.081420 46 H 4.898126 7.387191 10.111239 3.882026 5.891148 47 H 6.780328 10.858675 14.518045 8.493234 9.731093 48 H 7.108230 9.845327 12.366720 6.148143 8.025795 6 7 8 9 10 6 N 0.000000 7 N 5.130188 0.000000 8 N 6.979850 2.254800 0.000000 9 N 7.612527 10.697586 12.767514 0.000000 10 C 3.203319 2.980939 4.424061 10.334108 0.000000 11 C 2.491409 4.471367 5.864625 10.046106 1.558378 12 C 3.550882 2.430184 3.603346 10.352878 1.548997 13 C 4.652126 3.361872 4.203264 11.780106 1.536037 14 C 3.034512 5.407023 6.926092 10.127859 2.553808 15 C 1.297412 4.929551 6.487558 8.869534 2.546973 16 C 5.509436 4.205282 4.389345 12.885665 2.574317 17 C 5.475691 3.644508 4.510114 12.167472 2.548399 18 C 1.379280 6.026968 7.802351 6.864837 4.411131 19 C 6.842312 5.099513 4.859794 14.184066 3.864226 20 C 6.815207 4.634888 4.968085 13.523718 3.842647 21 C 6.048901 2.199934 1.323593 12.300401 3.533908 22 C 2.314153 6.502283 7.984876 7.766177 4.791642 23 C 7.380607 5.253444 5.111347 14.449548 4.328440 24 C 2.458194 6.738510 8.669344 5.389344 5.515862 25 C 6.440584 1.321886 1.355360 11.802368 4.085024 26 C 3.736006 7.974127 9.820908 4.831785 6.818725 27 C 2.841285 6.461490 8.565861 4.832363 5.546666 28 C 4.873806 8.820761 10.747277 3.509320 7.911942 29 C 4.223883 7.475186 9.609278 3.509807 6.840824 30 C 5.069603 8.599241 10.651671 2.595181 7.922383 31 C 6.470750 9.730183 11.798254 1.159990 9.243857 32 H 3.327941 4.961093 5.978705 10.940102 2.140778 33 H 2.963416 2.720344 4.198946 9.367587 2.164663 34 H 3.990522 3.305012 3.917097 10.997042 2.197730 35 H 2.808310 5.334505 7.110448 9.347019 2.829894 36 H 4.068559 5.512306 6.830487 11.091514 2.771282 37 H 3.275050 6.411623 7.883644 10.194448 3.500351 38 H 3.769275 1.992711 4.082583 9.652312 1.934923 39 H 5.246846 3.540266 4.826736 11.463726 2.713361 40 H 7.577843 5.922279 5.387339 15.027092 4.725782 41 H 7.554689 5.218453 5.569664 13.929745 4.711382 42 H 6.374788 3.227740 2.152808 12.896423 3.924941 43 H 3.356706 7.350400 8.732259 7.730804 5.807802 44 H 7.161854 2.101101 2.150378 12.001077 4.923959 45 H 4.090991 8.430817 10.131033 5.633760 7.125996 46 H 2.472344 5.646362 7.817210 5.650044 4.743948 47 H 5.836482 9.801828 11.668899 3.492019 8.899856 48 H 4.856304 7.559628 9.747975 3.492522 7.153786 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526730 2.528224 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900488 3.870880 2.495282 0.000000 16 C 3.167046 3.088359 1.393887 3.838211 4.492067 17 C 3.566953 3.638559 1.394847 3.628170 4.912567 18 C 3.672773 4.411363 5.890093 4.293256 2.217666 19 C 4.447827 4.387820 2.448940 4.861245 5.831791 20 C 4.744530 4.798102 2.438510 4.689339 6.168510 21 C 4.829735 2.528402 3.456371 6.032845 5.413935 22 C 3.915463 4.550946 6.181932 4.770535 2.436321 23 C 5.075477 5.073383 2.792503 5.193761 6.529321 24 C 4.940980 5.523120 7.020977 5.352686 3.585935 25 C 5.612393 3.475132 4.082720 6.531257 6.171736 26 C 6.160030 6.702677 8.326467 6.588442 4.722503 27 C 5.225790 5.709692 7.008726 5.442108 4.126392 28 C 7.353885 7.816253 9.424183 7.673992 5.972472 29 C 6.587170 6.980032 8.277189 6.709978 5.511087 30 C 7.538243 7.937807 9.403587 7.727634 6.302779 31 C 8.918950 9.261418 10.705313 9.041637 7.719889 32 H 1.093373 2.820524 2.635024 2.149405 2.110282 33 H 2.842354 1.091646 3.462441 4.184078 2.624483 34 H 2.746385 1.088996 2.863284 4.224671 3.072182 35 H 2.167524 4.191356 3.541635 1.090540 2.755534 36 H 2.171110 4.245546 2.704472 1.092564 3.447493 37 H 2.163682 4.706010 4.018135 1.092475 2.726295 38 H 3.224457 2.424211 2.713716 3.780614 3.754826 39 H 3.754469 3.880310 2.130390 3.633502 4.938750 40 H 5.160772 5.067978 3.424296 5.641884 6.474508 41 H 5.625562 5.706128 3.422494 5.392023 7.024172 42 H 4.987889 2.864174 3.752738 6.272059 5.568962 43 H 4.950324 5.421571 7.181496 5.813790 3.495962 44 H 6.467539 4.458241 4.880702 7.254564 7.021165 45 H 6.338561 6.920480 8.607300 6.861626 4.845975 46 H 4.582757 5.062440 6.147590 4.727627 3.726333 47 H 8.289230 8.742032 10.415485 8.629865 6.866067 48 H 7.054326 7.379500 8.512961 7.064542 6.144274 16 17 18 19 20 16 C 0.000000 17 C 2.370030 0.000000 18 C 6.630497 6.796651 0.000000 19 C 1.383863 2.783039 7.992237 0.000000 20 C 2.756205 1.390715 8.135509 2.424625 0.000000 21 C 3.512017 4.146747 6.838804 4.231509 4.779841 22 C 6.655488 7.280578 1.367523 8.010895 8.550740 23 C 2.364916 2.384082 8.635225 1.385970 1.384973 24 C 7.900456 7.769707 1.475712 9.253980 9.142550 25 C 4.684209 4.172533 7.311521 5.295700 4.835375 26 C 9.124043 9.134246 2.510024 10.489320 10.501492 27 C 8.073566 7.529085 2.484005 9.380050 8.907220 28 C 10.313300 10.122981 3.780483 11.671273 11.503095 29 C 9.392335 8.694606 3.763631 10.680600 10.061092 30 C 10.434846 9.928072 4.269691 11.759579 11.305316 31 C 11.782571 11.147444 5.704859 13.092289 12.514227 32 H 2.751663 3.850939 4.310082 3.981704 4.821154 33 H 4.138223 4.472350 3.619462 5.461282 5.724324 34 H 2.923708 4.160195 4.698442 4.202713 5.157798 35 H 4.564611 3.834064 4.109976 5.586500 4.990246 36 H 3.376044 3.006289 5.356500 4.162983 3.855154 37 H 4.557570 4.631617 4.321696 5.525996 5.585387 38 H 3.997468 2.872515 4.912980 5.045491 4.186859 39 H 3.350781 1.082977 6.587293 3.865980 2.145393 40 H 2.151584 3.865424 8.647362 1.082440 3.409943 41 H 3.839248 2.163307 8.901986 3.399854 1.083114 42 H 3.413230 4.633338 7.090269 4.059820 5.146830 43 H 7.572766 8.317650 2.212347 8.917909 9.574971 44 H 5.568683 4.711572 8.037492 6.063694 5.265611 45 H 9.261994 9.535340 2.740329 10.627874 10.875424 46 H 7.296571 6.558254 2.673214 8.560896 7.928038 47 H 11.252685 11.158001 4.654811 12.618311 12.535829 48 H 9.717645 8.765311 4.630805 10.952066 10.099488 21 22 23 24 25 21 C 0.000000 22 C 6.887663 0.000000 23 C 4.793456 8.844206 0.000000 24 C 7.842670 2.537906 9.783343 0.000000 25 C 2.091263 7.715996 5.337627 8.015514 0.000000 26 C 8.968381 3.031611 11.090588 1.400527 9.218784 27 C 7.911442 3.763475 9.721492 1.400276 7.722462 28 C 9.998770 4.411700 12.189114 2.421695 10.037712 29 C 9.059177 4.946472 10.951829 2.422007 8.677644 30 C 10.040620 5.207959 12.127601 2.794164 9.793288 31 C 11.272585 6.619171 13.399293 4.229355 10.873826 32 H 4.832707 4.221127 4.846483 5.693970 5.970455 33 H 3.238994 3.841489 6.110586 4.617066 3.884520 34 H 2.644549 4.518949 5.146553 5.956941 4.136227 35 H 6.343374 4.880545 5.735455 4.918468 6.513519 36 H 6.019922 5.791780 4.337646 6.413284 6.495694 37 H 6.910556 4.657048 5.955713 5.393464 7.551911 38 H 3.704741 5.656216 5.087458 5.588542 3.184609 39 H 4.596147 7.261510 3.369173 7.389674 4.183267 40 H 4.721925 8.516112 2.161382 9.973620 6.026175 41 H 5.584354 9.420550 2.144243 9.811917 5.309307 42 H 1.080325 6.935351 4.875545 8.213262 3.150623 43 H 7.626672 1.079884 9.814449 2.942683 8.520573 44 H 3.135518 8.553128 5.900934 8.605632 1.080409 45 H 9.184143 2.744619 11.344263 2.162192 9.659317 46 H 7.221613 4.025460 8.807184 2.146568 6.913483 47 H 10.898949 5.074877 13.184651 3.404355 11.000289 48 H 9.326503 5.884762 11.093069 3.404982 8.707013 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385522 2.788420 0.000000 29 C 2.788796 1.385930 2.426239 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453951 2.454157 1.435191 32 H 6.803855 6.149272 8.073747 7.527739 8.391018 33 H 5.757269 4.827797 6.831839 6.066366 6.965053 34 H 7.023142 6.362114 8.230368 7.672183 8.516964 35 H 6.212260 4.762156 7.163608 5.942713 7.048671 36 H 7.669768 6.422951 8.738808 7.661616 8.736431 37 H 6.492508 5.654660 7.606948 6.901285 7.786409 38 H 6.948042 5.177547 7.789656 6.253854 7.489178 39 H 8.782712 6.971047 9.663697 8.043906 9.336448 40 H 11.150948 10.207255 12.381633 11.535061 12.558632 41 H 11.193658 9.449163 12.122507 10.524416 11.819330 42 H 9.270640 8.448058 10.383224 9.653413 10.557780 43 H 2.929515 4.299322 4.257945 5.300030 5.282917 44 H 9.812651 8.162040 10.524296 8.998113 10.152999 45 H 1.084263 3.402115 2.131757 3.872895 3.385113 46 H 3.392273 1.083462 3.871828 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408170 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797706 0.000000 33 H 8.279420 3.311498 0.000000 34 H 9.881257 2.593542 1.778254 0.000000 35 H 8.298019 3.058455 4.283615 4.731033 0.000000 36 H 10.024127 2.492618 4.743877 4.530638 1.775885 37 H 9.105312 2.474385 4.898076 4.856638 1.774421 38 H 8.656167 4.034875 2.572570 3.479097 3.481420 39 H 10.486853 4.306806 4.508520 4.617317 3.519983 40 H 13.918053 4.511800 6.141408 4.678102 6.462063 41 H 12.964685 5.797126 6.571482 6.157624 5.546155 42 H 11.837988 4.756400 3.632108 2.540625 6.742253 43 H 6.622838 5.156466 4.671868 5.293200 5.938647 44 H 11.138359 6.907499 4.774782 5.187892 7.120399 45 H 4.583639 6.828249 6.012027 7.076086 6.644522 46 H 4.597385 5.589720 4.282735 5.827108 3.960589 47 H 2.675784 8.947612 7.746449 9.088418 8.163682 48 H 2.675811 8.059895 6.517081 8.175226 6.188034 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979976 4.815646 0.000000 39 H 3.152191 4.691196 2.393737 0.000000 40 H 4.970879 6.179646 6.022945 4.948342 0.000000 41 H 4.520035 6.286683 4.733834 2.493971 4.298047 42 H 6.245996 7.042910 4.522098 5.254203 4.318600 43 H 6.830369 5.623667 6.644702 8.319346 9.355846 44 H 7.183407 8.308057 3.708463 4.557890 6.825085 45 H 7.949683 6.655153 7.500036 9.294441 11.201740 46 H 5.631446 5.100209 4.218932 5.944172 9.440405 47 H 9.706742 8.492904 8.835940 10.724542 13.291414 48 H 7.932026 7.349007 6.309210 8.009162 11.863810 41 42 43 44 45 41 H 0.000000 42 H 6.042057 0.000000 43 H 10.463755 7.606394 0.000000 44 H 5.539917 4.166541 9.360689 0.000000 45 H 11.637176 9.364497 2.295345 10.334910 0.000000 46 H 8.426019 7.827484 4.765922 7.322989 4.294904 47 H 13.175532 11.236801 4.714747 11.497126 2.454858 48 H 10.459981 10.014320 6.315957 8.904265 4.956924 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478198 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833757 0.0627198 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9424531448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9003358169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2258. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2313 1775. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2258. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1295 818. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000376 -0.000003426 -0.000002451 2 9 0.000000332 -0.000002286 -0.000000292 3 9 -0.000000540 0.000001998 0.000000364 4 8 -0.000000627 0.000001856 0.000000413 5 7 -0.000000361 -0.000000920 0.000003308 6 7 -0.000000216 -0.000000684 -0.000001303 7 7 0.000000205 0.000000406 0.000003701 8 7 0.000000290 -0.000001244 0.000005383 9 7 -0.000000652 0.000001821 -0.000000444 10 6 0.000000037 0.000000010 0.000000537 11 6 0.000000085 -0.000000299 -0.000001734 12 6 0.000000301 -0.000001373 0.000001140 13 6 -0.000000176 0.000000744 0.000000041 14 6 -0.000000292 0.000001038 -0.000003189 15 6 0.000000448 -0.000001091 -0.000001871 16 6 0.000000547 -0.000000432 0.000000075 17 6 -0.000000451 0.000002521 0.000000550 18 6 0.000000150 -0.000001231 -0.000001666 19 6 -0.000000450 -0.000000155 -0.000000340 20 6 -0.000000399 0.000002815 0.000000632 21 6 0.000000690 -0.000001467 0.000004366 22 6 0.000000686 -0.000003440 -0.000002083 23 6 0.000000101 0.000001545 0.000000742 24 6 0.000000204 -0.000000907 -0.000001548 25 6 0.000000082 0.000000792 0.000006029 26 6 0.000000417 -0.000001595 -0.000002194 27 6 -0.000000171 0.000000985 -0.000001035 28 6 -0.000000232 -0.000001098 -0.000001847 29 6 -0.000000068 0.000001419 -0.000000234 30 6 -0.000000089 0.000000695 -0.000001171 31 6 -0.000000009 0.000001435 -0.000000829 32 1 0.000000276 -0.000001498 -0.000002043 33 1 0.000000304 -0.000001418 0.000001607 34 1 0.000000366 -0.000002522 0.000001062 35 1 -0.000000471 0.000002154 -0.000002614 36 1 -0.000000400 0.000001704 -0.000003058 37 1 -0.000000199 0.000000678 -0.000004475 38 1 -0.000000166 0.000001865 0.000001900 39 1 -0.000000447 0.000003399 0.000000827 40 1 0.000000298 -0.000001177 -0.000000131 41 1 -0.000000739 0.000004207 0.000000952 42 1 0.000000432 -0.000002711 0.000003734 43 1 0.000000775 -0.000004350 -0.000002326 44 1 -0.000000179 0.000001613 0.000006539 45 1 0.000000458 -0.000003092 -0.000002440 46 1 -0.000000299 0.000001610 -0.000000469 47 1 0.000000294 -0.000001810 -0.000002081 48 1 -0.000000520 0.000002916 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006539 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 0.000000358 RMS 0.000000102 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= 8.19D-12 DEPred=-6.77D-11 R=-1.21D-01 Trust test=-1.21D-01 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00305 0.00321 0.00407 0.00515 0.00659 Eigenvalues --- 0.00867 0.00967 0.01199 0.01497 0.01511 Eigenvalues --- 0.01725 0.01879 0.01970 0.02100 0.02107 Eigenvalues --- 0.02150 0.02166 0.02184 0.02198 0.02209 Eigenvalues --- 0.02212 0.02222 0.02231 0.02249 0.02262 Eigenvalues --- 0.02274 0.02286 0.02298 0.02322 0.02479 Eigenvalues --- 0.02518 0.02688 0.02973 0.03599 0.03933 Eigenvalues --- 0.04992 0.05244 0.05326 0.05582 0.05612 Eigenvalues --- 0.05700 0.06038 0.06338 0.06535 0.07027 Eigenvalues --- 0.07764 0.08186 0.08435 0.09319 0.12366 Eigenvalues --- 0.14606 0.15182 0.15484 0.15939 0.15982 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16012 Eigenvalues --- 0.16033 0.16107 0.16174 0.16465 0.17158 Eigenvalues --- 0.17588 0.19482 0.20928 0.21989 0.22218 Eigenvalues --- 0.22869 0.23118 0.23282 0.23974 0.24118 Eigenvalues --- 0.24232 0.24753 0.24858 0.25036 0.25296 Eigenvalues --- 0.25606 0.25892 0.26387 0.26732 0.27481 Eigenvalues --- 0.28807 0.29220 0.29891 0.30911 0.32046 Eigenvalues --- 0.32450 0.32773 0.33974 0.34513 0.34517 Eigenvalues --- 0.34603 0.34662 0.34855 0.34911 0.35135 Eigenvalues --- 0.35462 0.35491 0.35581 0.35619 0.35668 Eigenvalues --- 0.35755 0.35803 0.36057 0.36074 0.36242 Eigenvalues --- 0.36663 0.40740 0.41386 0.42206 0.42649 Eigenvalues --- 0.42941 0.43512 0.44309 0.45982 0.46328 Eigenvalues --- 0.46628 0.46841 0.47583 0.47817 0.47981 Eigenvalues --- 0.48229 0.48982 0.49925 0.50414 0.52172 Eigenvalues --- 0.52540 0.53559 0.55393 0.56406 0.61398 Eigenvalues --- 0.64062 0.66079 1.29170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.34375518D-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: 0.59922 0.40078 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002095 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 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0.00000 2.04653 R32 2.58424 0.00000 0.00000 -0.00000 0.00000 2.58424 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 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 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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=-2.856247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763100 -1.701509 2.596170 2 9 0 -3.549689 -0.999417 1.766644 3 9 0 -6.991895 -0.956783 -1.398831 4 8 0 -0.814838 0.236350 -1.265761 5 7 0 -2.119019 2.019101 0.700626 6 7 0 1.555726 -1.052756 0.249884 7 7 0 -1.848822 2.725728 -0.421660 8 7 0 -3.658590 3.572138 0.623544 9 7 0 8.633001 0.990606 -1.670381 10 6 0 -1.514118 -0.222423 -0.134665 11 6 0 -0.878741 -1.580940 0.288740 12 6 0 -1.367023 0.817480 1.003910 13 6 0 -2.998758 -0.433021 -0.467686 14 6 0 -0.818930 -2.561895 -0.886676 15 6 0 0.489454 -1.408520 0.897783 16 6 0 -3.943048 -0.805874 0.487415 17 6 0 -3.470916 -0.247675 -1.767037 18 6 0 2.658961 -0.984346 1.074872 19 6 0 -5.286157 -0.988154 0.208286 20 6 0 -4.810086 -0.419957 -2.100245 21 6 0 -3.203588 2.529750 1.300521 22 6 0 2.417505 -1.300513 2.383251 23 6 0 -5.695429 -0.787292 -1.100553 24 6 0 3.953997 -0.573998 0.498485 25 6 0 -2.799150 3.644563 -0.421978 26 6 0 5.152198 -0.726591 1.207361 27 6 0 3.990384 -0.016963 -0.785712 28 6 0 6.357605 -0.323817 0.655603 29 6 0 5.190398 0.387313 -1.349030 30 6 0 6.379630 0.236265 -0.627187 31 6 0 7.625813 0.653165 -1.204245 32 1 0 -1.530273 -1.997727 1.061567 33 1 0 -0.312848 1.081528 1.107282 34 1 0 -1.734961 0.429359 1.952539 35 1 0 -0.160244 -2.178866 -1.666868 36 1 0 -1.815061 -2.714635 -1.308682 37 1 0 -0.436412 -3.527136 -0.546837 38 1 0 -1.012599 1.183182 -1.366202 39 1 0 -2.758083 0.032973 -2.532507 40 1 0 -5.983071 -1.274442 0.985477 41 1 0 -5.164003 -0.273644 -3.113394 42 1 0 -3.612907 2.120627 2.212760 43 1 0 3.102415 -1.307345 3.218118 44 1 0 -2.866814 4.390539 -1.200582 45 1 0 5.152736 -1.174292 2.194878 46 1 0 3.064076 0.097158 -1.336002 47 1 0 7.280635 -0.446752 1.210472 48 1 0 5.210036 0.820269 -2.342692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447606 0.000000 3 F 8.755261 4.676626 0.000000 4 O 4.599967 4.266382 6.292640 0.000000 5 N 5.073720 3.506375 6.083464 2.957324 0.000000 6 N 2.560116 5.326225 8.705705 3.094923 4.810741 7 N 5.960693 4.643095 6.400543 2.824647 1.353460 8 N 7.159186 4.713561 5.975956 4.773246 2.188183 9 N 9.348063 12.813714 15.748125 9.486531 11.058273 10 C 3.851087 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107464 6.372450 2.392301 3.829913 12 C 3.663061 2.940563 6.368702 2.407079 1.449611 13 C 5.014763 2.369928 4.133583 2.419605 2.855135 14 C 3.920880 4.115640 6.398764 2.823809 5.019490 15 C 1.745062 4.151742 7.838947 3.014581 4.311796 16 C 5.234199 1.352264 3.588337 3.734376 3.369425 17 C 6.251247 3.613616 3.610499 2.745962 3.613206 18 C 2.534356 6.247089 9.962881 4.363020 5.655957 19 C 6.542504 2.333222 2.343790 4.864660 4.395082 20 C 7.399938 4.108187 2.353817 4.133898 4.586472 21 C 5.942800 3.576602 5.813234 4.189465 1.340495 22 C 1.715573 6.006519 10.146877 5.111289 5.867803 23 C 7.497610 3.587480 1.341089 4.989520 4.889867 24 C 3.981632 7.621976 11.115705 5.148885 6.606553 25 C 7.097839 5.188442 6.301249 4.033036 2.089245 26 C 4.705682 8.724109 12.422730 6.530628 7.788851 27 C 4.968922 8.020751 11.039458 4.835780 6.609051 28 C 6.079665 9.992264 13.521483 7.446433 8.794569 29 C 6.287190 9.381875 12.256319 6.007710 7.764754 30 C 6.759468 10.288281 13.446802 7.222752 8.784567 31 C 8.190511 11.681141 14.707385 8.451159 10.022777 32 H 2.775303 2.360466 6.080003 3.304452 4.075759 33 H 3.334629 3.904130 7.419231 2.568590 2.075250 34 H 3.345918 2.317153 6.386582 3.352810 2.059628 35 H 4.387929 4.966734 6.945271 2.534295 5.202380 36 H 4.787610 3.925371 5.467886 3.116184 5.151502 37 H 3.827563 4.629693 7.092740 3.850180 5.928581 38 H 5.212959 4.584244 6.350787 0.972465 2.488916 39 H 6.458365 4.491678 4.493329 2.328564 3.847890 40 H 6.948923 2.570448 2.608363 5.836198 5.085220 41 H 8.352752 5.191101 2.597613 4.752798 5.392157 42 H 5.822814 3.152411 5.825084 4.845596 2.128041 43 H 2.452464 6.815577 11.105593 6.150856 6.683291 44 H 8.043920 6.190507 6.756438 4.633804 3.130097 45 H 4.439358 8.714710 12.667048 7.041155 8.081396 46 H 4.898129 7.387204 10.111245 3.882045 5.891196 47 H 6.780327 10.858669 14.518047 8.493234 9.731077 48 H 7.108232 9.845339 12.366726 6.148158 8.025835 6 7 8 9 10 6 N 0.000000 7 N 5.130191 0.000000 8 N 6.979854 2.254800 0.000000 9 N 7.612527 10.697596 12.767521 0.000000 10 C 3.203322 2.980937 4.424064 10.334112 0.000000 11 C 2.491409 4.471366 5.864629 10.046106 1.558379 12 C 3.550887 2.430184 3.603346 10.352887 1.548996 13 C 4.652129 3.361869 4.203268 11.780110 1.536037 14 C 3.034511 5.407020 6.926095 10.127855 2.553808 15 C 1.297412 4.929550 6.487559 8.869534 2.546973 16 C 5.509437 4.205284 4.389355 12.885668 2.574316 17 C 5.475697 3.644496 4.510108 12.167476 2.548398 18 C 1.379280 6.026970 7.802352 6.864838 4.411133 19 C 6.842314 5.099512 4.859802 14.184069 3.864225 20 C 6.815212 4.634875 4.968078 13.523722 3.842647 21 C 6.048906 2.199934 1.323592 12.300409 3.533911 22 C 2.314152 6.502283 7.984875 7.766179 4.791642 23 C 7.380610 5.253437 5.111346 14.449551 4.328439 24 C 2.458194 6.738514 8.669346 5.389345 5.515865 25 C 6.440586 1.321886 1.355359 11.802376 4.085026 26 C 3.736008 7.974114 9.820891 4.831785 6.818723 27 C 2.841282 6.461517 8.565888 4.832362 5.546676 28 C 4.873808 8.820751 10.747262 3.509321 7.911942 29 C 4.223881 7.475213 9.609305 3.509806 6.840833 30 C 5.069603 8.599249 10.651678 2.595181 7.922388 31 C 6.470750 9.730193 11.798261 1.159990 9.243862 32 H 3.327940 4.961095 5.978712 10.940100 2.140779 33 H 2.963422 2.720344 4.198943 9.367598 2.164664 34 H 3.990529 3.305011 3.917096 10.997053 2.197729 35 H 2.808311 5.334499 7.110447 9.347016 2.829892 36 H 4.068560 5.512304 6.830492 11.091512 2.771282 37 H 3.275047 6.411620 7.883649 10.194439 3.500352 38 H 3.769277 1.992706 4.082581 9.652316 1.934924 39 H 5.246852 3.540249 4.826724 11.463730 2.713360 40 H 7.577843 5.922281 5.387351 15.027095 4.725781 41 H 7.554695 5.218438 5.569651 13.929750 4.711382 42 H 6.374795 3.227741 2.152807 12.896433 3.924947 43 H 3.356706 7.350401 8.732259 7.730807 5.807803 44 H 7.161856 2.101101 2.150378 12.001083 4.923961 45 H 4.090996 8.430791 10.130999 5.633760 7.125992 46 H 2.472338 5.646411 7.817259 5.650043 4.743964 47 H 5.836484 9.801809 11.668873 3.492021 8.899853 48 H 4.856300 7.559670 9.748019 3.492521 7.153799 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075599 0.000000 15 C 1.507521 2.900490 3.870882 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838209 4.492067 17 C 3.566957 3.638553 1.394847 3.628178 4.912571 18 C 3.672774 4.411367 5.890096 4.293257 2.217667 19 C 4.447829 4.387817 2.448940 4.861246 5.831791 20 C 4.744534 4.798095 2.438510 4.689347 6.168513 21 C 4.829740 2.528403 3.456374 6.032850 5.413938 22 C 3.915463 4.550948 6.181932 4.770537 2.436321 23 C 5.075480 5.073378 2.792502 5.193766 6.529323 24 C 4.940981 5.523126 7.020980 5.352685 3.585935 25 C 5.612395 3.475132 4.082722 6.531258 6.171736 26 C 6.160033 6.702670 8.326467 6.588453 4.722505 27 C 5.225787 5.709715 7.008733 5.442093 4.126390 28 C 7.353887 7.816249 9.424183 7.674000 5.972473 29 C 6.587167 6.980053 8.277197 6.709965 5.511086 30 C 7.538243 7.937816 9.403592 7.727632 6.302779 31 C 8.918950 9.261428 10.705317 9.041634 7.719889 32 H 1.093373 2.820525 2.635027 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184079 2.624484 34 H 2.746387 1.088996 2.863279 4.224672 3.072186 35 H 2.167523 4.191355 3.541634 1.090540 2.755536 36 H 2.171110 4.245546 2.704474 1.092564 3.447494 37 H 2.163683 4.706011 4.018138 1.092475 2.726296 38 H 3.224457 2.424209 2.713718 3.780615 3.754825 39 H 3.754474 3.880303 2.130390 3.633512 4.938754 40 H 5.160772 5.067976 3.424295 5.641883 6.474507 41 H 5.625568 5.706120 3.422494 5.392034 7.024177 42 H 4.987897 2.864176 3.752744 6.272067 5.568968 43 H 4.950324 5.421574 7.181497 5.813791 3.495962 44 H 6.467541 4.458241 4.880704 7.254564 7.021165 45 H 6.338568 6.920463 8.607298 6.861648 4.845979 46 H 4.582751 5.062479 6.147602 4.727598 3.726331 47 H 8.289233 8.742021 10.415484 8.629879 6.866069 48 H 7.054322 7.379530 8.512971 7.064520 6.144272 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796655 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512027 4.146742 6.838807 4.231515 4.779835 22 C 6.655487 7.280581 1.367523 8.010895 8.550742 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900457 7.769711 1.475712 9.253982 9.142554 25 C 4.684217 4.172526 7.311521 5.295706 4.835367 26 C 9.124041 9.134249 2.510025 10.489319 10.501495 27 C 8.073573 7.529092 2.484006 9.380056 8.907226 28 C 10.313299 10.122984 3.780483 11.671273 11.503098 29 C 9.392341 8.694614 3.763632 10.680606 10.061099 30 C 10.434849 9.928077 4.269692 11.759583 11.305321 31 C 11.782574 11.147450 5.704860 13.092293 12.514232 32 H 2.751663 3.850945 4.310081 3.981707 4.821160 33 H 4.138221 4.472346 3.619467 5.461280 5.724320 34 H 2.923703 4.160187 4.698448 4.202707 5.157789 35 H 4.564609 3.834069 4.109979 5.586500 4.990252 36 H 3.376043 3.006299 5.356501 4.162984 3.855165 37 H 4.557570 4.631626 4.321696 5.525999 5.585397 38 H 3.997471 2.872515 4.912980 5.045494 4.186858 39 H 3.350781 1.082977 6.587297 3.865981 2.145394 40 H 2.151584 3.865424 8.647362 1.082440 3.409944 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413241 4.633335 7.090274 4.059827 5.146826 43 H 7.572764 8.317652 2.212348 8.917909 9.574973 44 H 5.568691 4.711565 8.037492 6.063701 5.265603 45 H 9.261990 9.535342 2.740329 10.627872 10.875428 46 H 7.296582 6.558263 2.673216 8.560906 7.928045 47 H 11.252682 11.158003 4.654810 12.618309 12.535833 48 H 9.717654 8.765319 4.630805 10.952075 10.099495 21 22 23 24 25 21 C 0.000000 22 C 6.887664 0.000000 23 C 4.793454 8.844207 0.000000 24 C 7.842675 2.537907 9.783346 0.000000 25 C 2.091263 7.715995 5.337625 8.015517 0.000000 26 C 8.968367 3.031608 11.090590 1.400527 9.218767 27 C 7.911469 3.763479 9.721497 1.400276 7.722489 28 C 9.998759 4.411699 12.189115 2.421695 10.037698 29 C 9.059204 4.946475 10.951835 2.422007 8.677672 30 C 10.040628 5.207961 12.127605 2.794165 9.793294 31 C 11.272593 6.619173 13.399297 4.229356 10.873833 32 H 4.832715 4.221126 4.846488 5.693969 5.970460 33 H 3.238992 3.841490 6.110581 4.617074 3.884518 34 H 2.644549 4.518954 5.146545 5.956949 4.136226 35 H 6.343375 4.880549 5.735457 4.918469 6.513517 36 H 6.019928 5.791781 4.337652 6.413284 6.495697 37 H 6.910562 4.657049 5.955721 5.393460 7.551913 38 H 3.704739 5.656214 5.087459 5.588544 3.184607 39 H 4.596137 7.261513 3.369174 7.389678 4.183253 40 H 4.721933 8.516110 2.161383 9.973621 6.026184 41 H 5.584344 9.420554 2.144243 9.811923 5.309294 42 H 1.080325 6.935355 4.875545 8.213269 3.150623 43 H 7.626673 1.079884 9.814450 2.942685 8.520572 44 H 3.135518 8.553126 5.900932 8.605634 1.080409 45 H 9.184114 2.744613 11.344264 2.162192 9.659285 46 H 7.221660 4.025467 8.807191 2.146568 6.913533 47 H 10.898927 5.074874 13.184652 3.404355 11.000264 48 H 9.326543 5.884767 11.093076 3.404982 8.707057 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803856 6.149269 8.073747 7.527736 8.391017 33 H 5.757260 4.827827 6.831834 6.066393 6.965064 34 H 7.023138 6.362137 8.230367 7.672205 8.516975 35 H 6.212273 4.762139 7.163619 5.942699 7.048670 36 H 7.669778 6.422937 8.738816 7.661604 8.736430 37 H 6.492521 5.654635 7.606956 6.901262 7.786403 38 H 6.948035 5.177563 7.789650 6.253869 7.489182 39 H 8.782716 6.971054 9.663701 8.043913 9.336454 40 H 11.150946 10.207260 12.381631 11.535067 12.558634 41 H 11.193664 9.449169 12.122513 10.524423 11.819336 42 H 9.270628 8.448086 10.383215 9.653441 10.557790 43 H 2.929510 4.299328 4.257943 5.300036 5.282920 44 H 9.812633 8.162068 10.524281 8.998140 10.153005 45 H 1.084263 3.402115 2.131757 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279432 3.311499 0.000000 34 H 9.881268 2.593544 1.778255 0.000000 35 H 8.298018 3.058455 4.283616 4.731033 0.000000 36 H 10.024125 2.492618 4.743879 4.530638 1.775885 37 H 9.105304 2.474386 4.898078 4.856641 1.774421 38 H 8.656172 4.034877 2.572569 3.479095 3.481419 39 H 10.486859 4.306812 4.508515 4.617309 3.519990 40 H 13.918055 4.511800 6.141405 4.678096 6.462061 41 H 12.964691 5.797134 6.571477 6.157615 5.546163 42 H 11.837998 4.756412 3.632106 2.540627 6.742258 43 H 6.622841 5.156465 4.671869 5.293206 5.938651 44 H 11.138366 6.907503 4.774781 5.187891 7.120395 45 H 4.583639 6.828253 6.012005 7.076072 6.644547 46 H 4.597385 5.589715 4.282784 5.827145 3.960554 47 H 2.675785 8.947613 7.746436 9.088410 8.163699 48 H 2.675810 8.059891 6.517118 8.175256 6.188009 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979979 4.815646 0.000000 39 H 3.152204 4.691206 2.393734 0.000000 40 H 4.970878 6.179648 6.022948 4.948343 0.000000 41 H 4.520049 6.286696 4.733833 2.493972 4.298048 42 H 6.246004 7.042920 4.522098 5.254197 4.318610 43 H 6.830370 5.623669 6.644701 8.319349 9.355844 44 H 7.183410 8.308057 3.708461 4.557876 6.825095 45 H 7.949703 6.655182 7.500022 9.294445 11.201735 46 H 5.631421 5.100166 4.218962 5.944180 9.440414 47 H 9.706756 8.492921 8.835930 10.724546 13.291410 48 H 7.932006 7.348973 6.309234 8.009169 11.863818 41 42 43 44 45 41 H 0.000000 42 H 6.042048 0.000000 43 H 10.463759 7.606398 0.000000 44 H 5.539903 4.166540 9.360688 0.000000 45 H 11.637183 9.364470 2.295330 10.334877 0.000000 46 H 8.426025 7.827531 4.765932 7.323040 4.294904 47 H 13.175538 11.236782 4.714741 11.497099 2.454857 48 H 10.459987 10.014360 6.315965 8.904311 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833757 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9420974161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8999801156 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2151. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2460 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1330 231. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000629 -0.000003488 -0.000002250 2 9 0.000000389 -0.000002264 -0.000000383 3 9 -0.000000351 0.000001994 0.000000446 4 8 -0.000000255 0.000001692 0.000000624 5 7 0.000000169 -0.000000902 0.000003440 6 7 0.000000080 -0.000000350 -0.000001688 7 7 0.000000058 0.000000625 0.000004033 8 7 0.000000288 -0.000000787 0.000005699 9 7 -0.000000297 0.000001933 -0.000000564 10 6 -0.000000050 0.000000153 0.000000072 11 6 -0.000000066 -0.000000351 -0.000001763 12 6 0.000000282 -0.000001372 0.000001514 13 6 -0.000000184 0.000000644 0.000000299 14 6 -0.000000273 0.000001172 -0.000003042 15 6 0.000000175 -0.000001241 -0.000001858 16 6 0.000000083 -0.000000536 -0.000000204 17 6 -0.000000332 0.000002361 0.000000665 18 6 0.000000171 -0.000001574 -0.000001734 19 6 0.000000121 -0.000000158 0.000000109 20 6 -0.000000462 0.000002876 0.000000620 21 6 0.000000324 -0.000001671 0.000004156 22 6 0.000000485 -0.000003221 -0.000002122 23 6 -0.000000323 0.000001558 0.000000396 24 6 0.000000112 -0.000000785 -0.000001570 25 6 -0.000000058 0.000000665 0.000005482 26 6 0.000000271 -0.000001763 -0.000001977 27 6 -0.000000166 0.000000879 -0.000000828 28 6 0.000000201 -0.000001062 -0.000001770 29 6 -0.000000307 0.000001615 -0.000000577 30 6 -0.000000140 0.000000593 -0.000000993 31 6 -0.000000284 0.000001337 -0.000000757 32 1 0.000000203 -0.000001377 -0.000002170 33 1 0.000000297 -0.000001467 0.000001608 34 1 0.000000477 -0.000002543 0.000001084 35 1 -0.000000429 0.000002164 -0.000002713 36 1 -0.000000353 0.000001743 -0.000003028 37 1 -0.000000212 0.000000690 -0.000004410 38 1 -0.000000251 0.000001739 0.000001913 39 1 -0.000000583 0.000003355 0.000000790 40 1 0.000000184 -0.000001156 -0.000000199 41 1 -0.000000722 0.000004192 0.000000919 42 1 0.000000609 -0.000002829 0.000003685 43 1 0.000000679 -0.000004347 -0.000002322 44 1 -0.000000132 0.000001606 0.000006546 45 1 0.000000478 -0.000003074 -0.000002620 46 1 -0.000000298 0.000001659 -0.000000438 47 1 0.000000265 -0.000001848 -0.000002147 48 1 -0.000000506 0.000002919 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006546 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000029 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= 7.28D-12 DEPred=-2.86D-11 R=-2.55D-01 Trust test=-2.55D-01 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00305 0.00321 0.00407 0.00515 0.00659 Eigenvalues --- 0.00867 0.00967 0.01199 0.01497 0.01511 Eigenvalues --- 0.01725 0.01879 0.01970 0.02100 0.02107 Eigenvalues --- 0.02150 0.02166 0.02184 0.02198 0.02209 Eigenvalues --- 0.02212 0.02222 0.02231 0.02249 0.02262 Eigenvalues --- 0.02274 0.02286 0.02298 0.02322 0.02479 Eigenvalues --- 0.02518 0.02688 0.02973 0.03599 0.03933 Eigenvalues --- 0.04992 0.05244 0.05326 0.05582 0.05612 Eigenvalues --- 0.05700 0.06038 0.06338 0.06535 0.07027 Eigenvalues --- 0.07764 0.08186 0.08435 0.09319 0.12366 Eigenvalues --- 0.14606 0.15182 0.15484 0.15939 0.15982 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16012 Eigenvalues --- 0.16033 0.16107 0.16174 0.16465 0.17158 Eigenvalues --- 0.17588 0.19482 0.20928 0.21989 0.22218 Eigenvalues --- 0.22869 0.23118 0.23282 0.23974 0.24118 Eigenvalues --- 0.24232 0.24753 0.24858 0.25036 0.25296 Eigenvalues --- 0.25606 0.25892 0.26387 0.26732 0.27481 Eigenvalues --- 0.28807 0.29220 0.29891 0.30911 0.32046 Eigenvalues --- 0.32450 0.32773 0.33974 0.34513 0.34517 Eigenvalues --- 0.34603 0.34662 0.34855 0.34911 0.35135 Eigenvalues --- 0.35462 0.35491 0.35581 0.35619 0.35668 Eigenvalues --- 0.35755 0.35803 0.36057 0.36074 0.36242 Eigenvalues --- 0.36663 0.40740 0.41386 0.42206 0.42649 Eigenvalues --- 0.42941 0.43512 0.44309 0.45982 0.46328 Eigenvalues --- 0.46628 0.46841 0.47583 0.47817 0.47981 Eigenvalues --- 0.48229 0.48982 0.49925 0.50414 0.52172 Eigenvalues --- 0.52540 0.53559 0.55393 0.56406 0.61398 Eigenvalues --- 0.64062 0.66079 1.29170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.59331799D-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= 3.04698018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001784 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 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2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00933 D104 -3.11916 0.00000 0.00000 0.00000 0.00000 -3.11916 D105 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D106 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 -0.00000 0.00000 -0.00000 -0.00000 -0.00720 D108 3.13695 0.00000 0.00000 -0.00000 -0.00000 3.13695 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 3.12347 -0.00000 0.00000 -0.00000 -0.00000 3.12347 D112 -0.01142 -0.00000 0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 -0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 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=-6.376586D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763101 -1.701513 2.596172 2 9 0 -3.549690 -0.999399 1.766648 3 9 0 -6.991895 -0.956788 -1.398828 4 8 0 -0.814836 0.236345 -1.265764 5 7 0 -2.119013 2.019104 0.700620 6 7 0 1.555724 -1.052755 0.249886 7 7 0 -1.848817 2.725728 -0.421668 8 7 0 -3.658587 3.572138 0.623534 9 7 0 8.632997 0.990616 -1.670377 10 6 0 -1.514117 -0.222424 -0.134666 11 6 0 -0.878743 -1.580940 0.288744 12 6 0 -1.367018 0.817483 1.003906 13 6 0 -2.998757 -0.433021 -0.467685 14 6 0 -0.818933 -2.561899 -0.886669 15 6 0 0.489453 -1.408520 0.897786 16 6 0 -3.943049 -0.805865 0.487417 17 6 0 -3.470914 -0.247686 -1.767038 18 6 0 2.658960 -0.984348 1.074873 19 6 0 -5.286157 -0.988146 0.208290 20 6 0 -4.810085 -0.419969 -2.100245 21 6 0 -3.203585 2.529752 1.300513 22 6 0 2.417506 -1.300516 2.383252 23 6 0 -5.695429 -0.787295 -1.100551 24 6 0 3.953996 -0.573997 0.498486 25 6 0 -2.799148 3.644561 -0.421989 26 6 0 5.152201 -0.726619 1.207350 27 6 0 3.990377 -0.016930 -0.785697 28 6 0 6.357607 -0.323842 0.655592 29 6 0 5.190391 0.387349 -1.349015 30 6 0 6.379627 0.236271 -0.627184 31 6 0 7.625809 0.653174 -1.204242 32 1 0 -1.530275 -1.997723 1.061572 33 1 0 -0.312843 1.081530 1.107274 34 1 0 -1.734954 0.429365 1.952537 35 1 0 -0.160246 -2.178875 -1.666862 36 1 0 -1.815064 -2.714639 -1.308675 37 1 0 -0.436417 -3.527140 -0.546826 38 1 0 -1.012598 1.183175 -1.366210 39 1 0 -2.758081 0.032955 -2.532511 40 1 0 -5.983072 -1.274427 0.985483 41 1 0 -5.164001 -0.273664 -3.113396 42 1 0 -3.612902 2.120631 2.212752 43 1 0 3.102416 -1.307348 3.218118 44 1 0 -2.866813 4.390535 -1.200595 45 1 0 5.152741 -1.174347 2.194854 46 1 0 3.064066 0.097212 -1.335977 47 1 0 7.280640 -0.446801 1.210450 48 1 0 5.210025 0.820329 -2.342665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447610 0.000000 3 F 8.755260 4.676625 0.000000 4 O 4.599970 4.266382 6.292640 0.000000 5 N 5.073725 3.506368 6.083468 2.957326 0.000000 6 N 2.560117 5.326225 8.705702 3.094920 4.810736 7 N 5.960699 4.643089 6.400547 2.824650 1.353460 8 N 7.159191 4.713547 5.975956 4.773247 2.188183 9 N 9.348062 12.813710 15.748122 9.486527 11.058261 10 C 3.851090 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107467 6.372448 2.392301 3.829913 12 C 3.663066 2.940560 6.368705 2.407079 1.449611 13 C 5.014765 2.369928 4.133583 2.419605 2.855136 14 C 3.920877 4.115645 6.398761 2.823809 5.019490 15 C 1.745062 4.151744 7.838945 3.014581 4.311795 16 C 5.234202 1.352264 3.588337 3.734376 3.369423 17 C 6.251247 3.613615 3.610499 2.745963 3.613213 18 C 2.534356 6.247089 9.962879 4.363018 5.655954 19 C 6.542506 2.333222 2.343790 4.864661 4.395081 20 C 7.399938 4.108187 2.353817 4.133899 4.586479 21 C 5.942805 3.576588 5.813235 4.189465 1.340496 22 C 1.715573 6.006521 10.146876 5.111290 5.867805 23 C 7.497610 3.587481 1.341089 4.989521 4.889871 24 C 3.981631 7.621975 11.115703 5.148882 6.606548 25 C 7.097846 5.188431 6.301250 4.033037 2.089245 26 C 4.705682 8.724112 12.422729 6.530629 7.788859 27 C 4.968920 8.020743 11.039454 4.835772 6.609026 28 C 6.079665 9.992265 13.521481 7.446433 8.794573 29 C 6.287189 9.381868 12.256315 6.007702 7.764729 30 C 6.759467 10.288277 13.446799 7.222748 8.784557 31 C 8.190510 11.681137 14.707383 8.451155 10.022765 32 H 2.775304 2.360470 6.080000 3.304452 4.075757 33 H 3.334636 3.904129 7.419233 2.568588 2.075250 34 H 3.345920 2.317151 6.386587 3.352810 2.059629 35 H 4.387926 4.966738 6.945269 2.534295 5.202381 36 H 4.787607 3.925377 5.467883 3.116184 5.151502 37 H 3.827557 4.629698 7.092736 3.850180 5.928581 38 H 5.212964 4.584241 6.350787 0.972465 2.488918 39 H 6.458365 4.491678 4.493329 2.328565 3.847899 40 H 6.948925 2.570449 2.608362 5.836198 5.085218 41 H 8.352751 5.191101 2.597614 4.752798 5.392166 42 H 5.822816 3.152395 5.825084 4.845595 2.128041 43 H 2.452464 6.815579 11.105592 6.150857 6.683293 44 H 8.043927 6.190497 6.756438 4.633806 3.130097 45 H 4.439359 8.714716 12.667046 7.041158 8.081416 46 H 4.898127 7.387192 10.111241 3.882031 5.891155 47 H 6.780328 10.858673 14.518046 8.493236 9.731089 48 H 7.108230 9.845328 12.366723 6.148147 8.025799 6 7 8 9 10 6 N 0.000000 7 N 5.130188 0.000000 8 N 6.979849 2.254800 0.000000 9 N 7.612527 10.697585 12.767511 0.000000 10 C 3.203319 2.980938 4.424062 10.334108 0.000000 11 C 2.491409 4.471367 5.864626 10.046106 1.558378 12 C 3.550882 2.430184 3.603346 10.352877 1.548996 13 C 4.652126 3.361870 4.203264 11.780107 1.536037 14 C 3.034513 5.407022 6.926093 10.127860 2.553808 15 C 1.297412 4.929551 6.487558 8.869534 2.546973 16 C 5.509436 4.205282 4.389346 12.885665 2.574316 17 C 5.475693 3.644504 4.510112 12.167474 2.548398 18 C 1.379280 6.026969 7.802351 6.864837 4.411131 19 C 6.842313 5.099511 4.859795 14.184066 3.864225 20 C 6.815208 4.634883 4.968082 13.523720 3.842647 21 C 6.048901 2.199934 1.323592 12.300398 3.533909 22 C 2.314153 6.502287 7.984878 7.766178 4.791643 23 C 7.380608 5.253440 5.111345 14.449549 4.328439 24 C 2.458194 6.738510 8.669342 5.389344 5.515862 25 C 6.440583 1.321886 1.355359 11.802366 4.085025 26 C 3.736006 7.974124 9.820903 4.831785 6.818725 27 C 2.841285 6.461492 8.565862 4.832363 5.546667 28 C 4.873806 8.820758 10.747271 3.509320 7.911942 29 C 4.223883 7.475189 9.609279 3.509806 6.840825 30 C 5.069603 8.599240 10.651669 2.595181 7.922384 31 C 6.470750 9.730183 11.798251 1.159990 9.243858 32 H 3.327941 4.961094 5.978707 10.940101 2.140778 33 H 2.963416 2.720343 4.198945 9.367586 2.164664 34 H 3.990522 3.305011 3.917096 10.997041 2.197729 35 H 2.808312 5.334502 7.110447 9.347021 2.829893 36 H 4.068561 5.512306 6.830489 11.091516 2.771282 37 H 3.275050 6.411622 7.883646 10.194447 3.500351 38 H 3.769275 1.992709 4.082582 9.652311 1.934924 39 H 5.246848 3.540260 4.826732 11.463728 2.713360 40 H 7.577842 5.922278 5.387340 15.027092 4.725781 41 H 7.554691 5.218448 5.569660 13.929748 4.711382 42 H 6.374788 3.227741 2.152807 12.896421 3.924943 43 H 3.356706 7.350405 8.732263 7.730805 5.807804 44 H 7.161853 2.101101 2.150378 12.001074 4.923960 45 H 4.090992 8.430812 10.131025 5.633760 7.125996 46 H 2.472343 5.646368 7.817215 5.650043 4.743951 47 H 5.836482 9.801823 11.668892 3.492020 8.899855 48 H 4.856303 7.559632 9.747978 3.492521 7.153788 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526730 2.528223 0.000000 14 C 1.532140 3.910868 3.075598 0.000000 15 C 1.507521 2.900489 3.870881 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838211 4.492067 17 C 3.566954 3.638557 1.394847 3.628173 4.912569 18 C 3.672773 4.411364 5.890094 4.293257 2.217666 19 C 4.447828 4.387818 2.448940 4.861247 5.831791 20 C 4.744531 4.798099 2.438510 4.689342 6.168511 21 C 4.829737 2.528403 3.456371 6.032847 5.413936 22 C 3.915463 4.550949 6.181933 4.770535 2.436321 23 C 5.075478 5.073381 2.792502 5.193764 6.529321 24 C 4.940981 5.523120 7.020978 5.352687 3.585935 25 C 5.612394 3.475132 4.082720 6.531258 6.171736 26 C 6.160031 6.702675 8.326467 6.588445 4.722503 27 C 5.225790 5.709694 7.008727 5.442107 4.126392 28 C 7.353886 7.816251 9.424183 7.673995 5.972472 29 C 6.587169 6.980033 8.277191 6.709978 5.511087 30 C 7.538243 7.937807 9.403589 7.727636 6.302779 31 C 8.918950 9.261417 10.705314 9.041638 7.719889 32 H 1.093373 2.820525 2.635025 2.149406 2.110281 33 H 2.842355 1.091646 3.462441 4.184078 2.624484 34 H 2.746385 1.088996 2.863282 4.224671 3.072183 35 H 2.167523 4.191355 3.541635 1.090540 2.755535 36 H 2.171110 4.245546 2.704473 1.092564 3.447494 37 H 2.163682 4.706010 4.018137 1.092475 2.726295 38 H 3.224457 2.424210 2.713718 3.780615 3.754826 39 H 3.754470 3.880307 2.130390 3.633505 4.938751 40 H 5.160772 5.067976 3.424295 5.641885 6.474508 41 H 5.625564 5.706125 3.422494 5.392027 7.024174 42 H 4.987892 2.864175 3.752740 6.272062 5.568964 43 H 4.950324 5.421575 7.181497 5.813789 3.495962 44 H 6.467540 4.458241 4.880702 7.254564 7.021166 45 H 6.338563 6.920477 8.607300 6.861631 4.845976 46 H 4.582756 5.062445 6.147593 4.727624 3.726333 47 H 8.289230 8.742028 10.415485 8.629868 6.866068 48 H 7.054326 7.379502 8.512963 7.064541 6.144274 16 17 18 19 20 16 C 0.000000 17 C 2.370030 0.000000 18 C 6.630496 6.796653 0.000000 19 C 1.383863 2.783039 7.992238 0.000000 20 C 2.756205 1.390715 8.135511 2.424625 0.000000 21 C 3.512019 4.146745 6.838804 4.231509 4.779839 22 C 6.655488 7.280580 1.367523 8.010896 8.550741 23 C 2.364916 2.384082 8.635225 1.385969 1.384973 24 C 7.900456 7.769709 1.475712 9.253980 9.142551 25 C 4.684210 4.172531 7.311521 5.295701 4.835372 26 C 9.124042 9.134247 2.510024 10.489319 10.501493 27 C 8.073567 7.529087 2.484006 9.380051 8.907223 28 C 10.313299 10.122982 3.780483 11.671273 11.503096 29 C 9.392335 8.694609 3.763631 10.680601 10.061095 30 C 10.434846 9.928074 4.269692 11.759580 11.305318 31 C 11.782571 11.147446 5.704860 13.092289 12.514229 32 H 2.751664 3.850940 4.310081 3.981706 4.821156 33 H 4.138222 4.472348 3.619463 5.461280 5.724322 34 H 2.923705 4.160192 4.698442 4.202711 5.157795 35 H 4.564611 3.834065 4.109978 5.586501 4.990248 36 H 3.376046 3.006293 5.356501 4.162985 3.855158 37 H 4.557572 4.631621 4.321696 5.525999 5.585391 38 H 3.997469 2.872516 4.912981 5.045492 4.186859 39 H 3.350781 1.082977 6.587295 3.865980 2.145394 40 H 2.151584 3.865424 8.647361 1.082440 3.409944 41 H 3.839248 2.163307 8.901988 3.399854 1.083114 42 H 3.413233 4.633337 7.090269 4.059821 5.146829 43 H 7.572766 8.317652 2.212347 8.917909 9.574972 44 H 5.568685 4.711570 8.037493 6.063695 5.265608 45 H 9.261993 9.535341 2.740329 10.627874 10.875425 46 H 7.296572 6.558257 2.673215 8.560898 7.928041 47 H 11.252684 11.158002 4.654811 12.618310 12.535831 48 H 9.717646 8.765314 4.630805 10.952068 10.099491 21 22 23 24 25 21 C 0.000000 22 C 6.887666 0.000000 23 C 4.793454 8.844206 0.000000 24 C 7.842669 2.537907 9.783344 0.000000 25 C 2.091263 7.715999 5.337625 8.015513 0.000000 26 C 8.968377 3.031610 11.090589 1.400527 9.218780 27 C 7.911444 3.763476 9.721494 1.400276 7.722464 28 C 9.998765 4.411700 12.189114 2.421695 10.037707 29 C 9.059179 4.946473 10.951831 2.422007 8.677646 30 C 10.040618 5.207959 12.127603 2.794164 9.793286 31 C 11.272582 6.619172 13.399294 4.229355 10.873824 32 H 4.832710 4.221126 4.846485 5.693969 5.970457 33 H 3.238993 3.841493 6.110584 4.617067 3.884518 34 H 2.644549 4.518952 5.146550 5.956941 4.136227 35 H 6.343374 4.880546 5.735456 4.918470 6.513518 36 H 6.019925 5.791780 4.337650 6.413286 6.495696 37 H 6.910559 4.657046 5.955717 5.393464 7.551912 38 H 3.704740 5.656217 5.087458 5.588542 3.184609 39 H 4.596144 7.261512 3.369174 7.389676 4.183263 40 H 4.721925 8.516111 2.161383 9.973619 6.026176 41 H 5.584351 9.420553 2.144243 9.811920 5.309303 42 H 1.080325 6.935354 4.875544 8.213262 3.150623 43 H 7.626676 1.079884 9.814450 2.942683 8.520577 44 H 3.135518 8.553131 5.900932 8.605631 1.080409 45 H 9.184137 2.744618 11.344263 2.162192 9.659311 46 H 7.221618 4.025462 8.807186 2.146568 6.913489 47 H 10.898942 5.074876 13.184651 3.404355 11.000283 48 H 9.326506 5.884763 11.093072 3.404982 8.707017 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385522 2.788420 0.000000 29 C 2.788796 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453951 2.454156 1.435191 32 H 6.803855 6.149272 8.073746 7.527739 8.391018 33 H 5.757267 4.827800 6.831837 6.066368 6.965053 34 H 7.023140 6.362116 8.230366 7.672184 8.516964 35 H 6.212264 4.762155 7.163612 5.942713 7.048673 36 H 7.669771 6.422950 8.738810 7.661616 8.736433 37 H 6.492511 5.654656 7.606950 6.901282 7.786409 38 H 6.948041 5.177549 7.789654 6.253856 7.489178 39 H 8.782714 6.971050 9.663699 8.043909 9.336451 40 H 11.150947 10.207255 12.381631 11.535062 12.558632 41 H 11.193660 9.449166 12.122510 10.524420 11.819333 42 H 9.270636 8.448060 10.383220 9.653415 10.557779 43 H 2.929514 4.299323 4.257944 5.300031 5.282917 44 H 9.812647 8.162043 10.524291 8.998114 10.152998 45 H 1.084263 3.402115 2.131757 3.872895 3.385113 46 H 3.392273 1.083462 3.871828 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797706 0.000000 33 H 8.279420 3.311499 0.000000 34 H 9.881256 2.593543 1.778255 0.000000 35 H 8.298022 3.058455 4.283615 4.731032 0.000000 36 H 10.024129 2.492618 4.743878 4.530638 1.775885 37 H 9.105312 2.474386 4.898077 4.856639 1.774421 38 H 8.656166 4.034876 2.572569 3.479096 3.481419 39 H 10.486856 4.306807 4.508517 4.617313 3.519984 40 H 13.918052 4.511801 6.141406 4.678099 6.462063 41 H 12.964689 5.797129 6.571480 6.157621 5.546157 42 H 11.837986 4.756405 3.632108 2.540627 6.742254 43 H 6.622839 5.156465 4.671873 5.293204 5.938648 44 H 11.138357 6.907501 4.774781 5.187892 7.120397 45 H 4.583639 6.828249 6.012023 7.076083 6.644528 46 H 4.597385 5.589719 4.282741 5.827112 3.960586 47 H 2.675784 8.947611 7.746446 9.088415 8.163687 48 H 2.675810 8.059894 6.517084 8.175228 6.188032 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979978 4.815646 0.000000 39 H 3.152194 4.691198 2.393737 0.000000 40 H 4.970881 6.179649 6.022946 4.948342 0.000000 41 H 4.520040 6.286687 4.733835 2.493972 4.298048 42 H 6.245999 7.042914 4.522098 5.254201 4.318601 43 H 6.830368 5.623666 6.644705 8.319348 9.355845 44 H 7.183409 8.308057 3.708463 4.557886 6.825087 45 H 7.949687 6.655159 7.500033 9.294443 11.201738 46 H 5.631444 5.100203 4.218936 5.944175 9.440406 47 H 9.706746 8.492907 8.835938 10.724544 13.291412 48 H 7.932025 7.349002 6.309213 8.009165 11.863811 41 42 43 44 45 41 H 0.000000 42 H 6.042054 0.000000 43 H 10.463758 7.606398 0.000000 44 H 5.539913 4.166540 9.360694 0.000000 45 H 11.637179 9.364492 2.295341 10.334904 0.000000 46 H 8.426022 7.827490 4.765925 7.322996 4.294904 47 H 13.175535 11.236796 4.714745 11.497120 2.454858 48 H 10.459985 10.014323 6.315959 8.904269 4.956924 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833757 0.0627198 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9423666965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9002493766 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.33D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1650 1490. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2062 123. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000405 -0.000003444 -0.000002416 2 9 0.000000376 -0.000002285 -0.000000362 3 9 -0.000000392 0.000002009 0.000000429 4 8 -0.000000402 0.000001679 0.000000521 5 7 0.000000140 -0.000000853 0.000003113 6 7 -0.000000207 -0.000000557 -0.000001420 7 7 -0.000000030 0.000000467 0.000004055 8 7 0.000000161 -0.000000775 0.000005548 9 7 -0.000000389 0.000001904 -0.000000547 10 6 0.000000041 0.000000124 0.000000426 11 6 0.000000149 -0.000000350 -0.000001702 12 6 0.000000253 -0.000001307 0.000001378 13 6 -0.000000005 0.000000704 0.000000112 14 6 -0.000000255 0.000001093 -0.000003100 15 6 0.000000351 -0.000001165 -0.000001909 16 6 0.000000232 -0.000000583 0.000000172 17 6 -0.000000532 0.000002457 0.000000438 18 6 0.000000232 -0.000001364 -0.000001867 19 6 -0.000000266 -0.000000181 -0.000000215 20 6 -0.000000507 0.000002846 0.000000715 21 6 0.000000523 -0.000001640 0.000004206 22 6 0.000000587 -0.000003326 -0.000002067 23 6 -0.000000035 0.000001573 0.000000487 24 6 0.000000148 -0.000000841 -0.000001514 25 6 0.000000152 0.000000542 0.000005760 26 6 0.000000355 -0.000001640 -0.000002030 27 6 -0.000000180 0.000000865 -0.000000944 28 6 -0.000000000 -0.000000960 -0.000001866 29 6 -0.000000041 0.000001449 -0.000000420 30 6 -0.000000001 0.000000682 -0.000001147 31 6 -0.000000439 0.000001283 -0.000000657 32 1 0.000000201 -0.000001414 -0.000002132 33 1 0.000000253 -0.000001476 0.000001602 34 1 0.000000436 -0.000002553 0.000001073 35 1 -0.000000448 0.000002159 -0.000002677 36 1 -0.000000397 0.000001722 -0.000003053 37 1 -0.000000217 0.000000704 -0.000004444 38 1 -0.000000242 0.000001874 0.000001901 39 1 -0.000000522 0.000003412 0.000000809 40 1 0.000000254 -0.000001184 -0.000000170 41 1 -0.000000707 0.000004225 0.000000972 42 1 0.000000488 -0.000002815 0.000003793 43 1 0.000000769 -0.000004349 -0.000002274 44 1 -0.000000165 0.000001656 0.000006526 45 1 0.000000449 -0.000002987 -0.000002509 46 1 -0.000000303 0.000001548 -0.000000490 47 1 0.000000248 -0.000001743 -0.000002072 48 1 -0.000000520 0.000002812 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006526 RMS 0.000001800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000592 RMS 0.000000131 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= 3.87D-11 DEPred=-6.38D-12 R=-6.06D+00 Trust test=-6.06D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00305 0.00321 0.00407 0.00515 0.00659 Eigenvalues --- 0.00867 0.00967 0.01199 0.01497 0.01511 Eigenvalues --- 0.01725 0.01879 0.01970 0.02100 0.02107 Eigenvalues --- 0.02150 0.02166 0.02184 0.02198 0.02209 Eigenvalues --- 0.02212 0.02222 0.02231 0.02249 0.02262 Eigenvalues --- 0.02274 0.02286 0.02298 0.02322 0.02479 Eigenvalues --- 0.02518 0.02688 0.02973 0.03599 0.03933 Eigenvalues --- 0.04992 0.05244 0.05326 0.05582 0.05612 Eigenvalues --- 0.05700 0.06038 0.06338 0.06535 0.07027 Eigenvalues --- 0.07764 0.08186 0.08435 0.09319 0.12366 Eigenvalues --- 0.14606 0.15182 0.15484 0.15939 0.15982 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16012 Eigenvalues --- 0.16033 0.16107 0.16174 0.16465 0.17158 Eigenvalues --- 0.17588 0.19482 0.20928 0.21989 0.22218 Eigenvalues --- 0.22869 0.23118 0.23282 0.23974 0.24118 Eigenvalues --- 0.24232 0.24753 0.24858 0.25036 0.25296 Eigenvalues --- 0.25606 0.25892 0.26387 0.26732 0.27481 Eigenvalues --- 0.28807 0.29220 0.29891 0.30911 0.32046 Eigenvalues --- 0.32450 0.32773 0.33974 0.34513 0.34517 Eigenvalues --- 0.34603 0.34662 0.34855 0.34911 0.35135 Eigenvalues --- 0.35462 0.35491 0.35581 0.35619 0.35668 Eigenvalues --- 0.35755 0.35803 0.36057 0.36074 0.36242 Eigenvalues --- 0.36663 0.40740 0.41386 0.42206 0.42649 Eigenvalues --- 0.42941 0.43512 0.44309 0.45982 0.46328 Eigenvalues --- 0.46628 0.46841 0.47583 0.47817 0.47981 Eigenvalues --- 0.48229 0.48982 0.49925 0.50414 0.52172 Eigenvalues --- 0.52540 0.53559 0.55393 0.56406 0.61398 Eigenvalues --- 0.64062 0.66079 1.29170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-5.00660549D-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: 0.13798 0.86202 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001551 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 3.29769 -0.00000 -0.00000 0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 -0.00000 0.00000 3.24196 R3 2.55541 0.00000 -0.00000 0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 -0.00000 0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 -0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 0.00000 -0.00000 2.45175 R11 2.60646 0.00000 -0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 -0.00000 0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 -0.00000 0.00000 2.94491 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 2.89532 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84880 -0.00000 -0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 0.00000 2.06618 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 -0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 -0.00000 -0.00000 2.63406 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 0.00000 -0.00000 2.06082 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 2.61512 0.00000 0.00000 -0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 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 2.64661 -0.00000 -0.00000 0.00000 0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 -0.00000 0.00000 1.95225 A7 1.79218 -0.00000 -0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 -0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 -0.00000 0.00000 0.00000 1.87558 A10 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90167 A11 1.92928 -0.00000 -0.00000 0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 0.00000 1.92497 A13 1.91076 0.00000 0.00000 -0.00000 0.00000 1.91077 A14 1.92111 0.00000 -0.00000 0.00000 -0.00000 1.92111 A15 1.94509 0.00000 -0.00000 0.00000 -0.00000 1.94509 A16 1.96070 -0.00000 -0.00000 0.00000 0.00000 1.96070 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 0.00000 0.00000 -0.00000 0.00000 1.92595 A19 1.89807 -0.00000 -0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 0.00000 -0.00000 0.00000 -0.00000 1.87429 A21 1.93205 0.00000 -0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 -0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 -0.00000 -0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 0.00000 1.90042 A25 1.94867 -0.00000 -0.00000 0.00000 -0.00000 1.94867 A26 1.90709 0.00000 0.00000 -0.00000 0.00000 1.90709 A27 2.14468 0.00000 -0.00000 0.00000 -0.00000 2.14468 A28 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 -0.00000 0.00000 2.03143 A30 1.92576 -0.00000 -0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91847 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 -0.00000 -0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 0.00000 -0.00000 0.00000 1.89217 A36 1.98579 0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 -0.00000 -0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 -0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 0.00000 0.00000 -0.00000 0.00000 2.08222 A40 2.04236 0.00000 -0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 -0.00000 0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 -0.00000 0.00000 -0.00000 2.13257 A43 2.06015 -0.00000 -0.00000 0.00000 -0.00000 2.06015 A44 2.09044 0.00000 0.00000 -0.00000 0.00000 2.09044 A45 2.00376 -0.00000 -0.00000 0.00000 -0.00000 2.00376 A46 2.07385 0.00000 -0.00000 -0.00000 -0.00000 2.07385 A47 2.20548 0.00000 0.00000 0.00000 0.00000 2.20548 A48 2.04653 0.00000 -0.00000 -0.00000 -0.00000 2.04653 A49 2.11168 -0.00000 -0.00000 0.00000 -0.00000 2.11168 A50 2.12498 0.00000 0.00000 -0.00000 0.00000 2.12498 A51 2.06630 0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12003 -0.00000 0.00000 0.00000 0.00000 2.12003 A53 2.09686 -0.00000 -0.00000 -0.00000 -0.00000 2.09686 A54 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -3.13858 D115 3.14001 0.00000 -0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00044 D117 -0.00111 0.00000 -0.00000 0.00000 -0.00000 -0.00111 D118 -3.13985 0.00000 -0.00000 0.00000 -0.00000 -3.13985 D119 3.13379 0.00000 0.00000 -0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 -0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 -0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 -0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 -0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 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=-6.103640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763100 -1.701510 2.596170 2 9 0 -3.549690 -0.999413 1.766644 3 9 0 -6.991894 -0.956784 -1.398832 4 8 0 -0.814837 0.236350 -1.265761 5 7 0 -2.119018 2.019102 0.700626 6 7 0 1.555726 -1.052755 0.249884 7 7 0 -1.848821 2.725729 -0.421660 8 7 0 -3.658591 3.572137 0.623543 9 7 0 8.633000 0.990606 -1.670382 10 6 0 -1.514117 -0.222423 -0.134665 11 6 0 -0.878742 -1.580940 0.288741 12 6 0 -1.367022 0.817481 1.003910 13 6 0 -2.998757 -0.433020 -0.467686 14 6 0 -0.818931 -2.561895 -0.886675 15 6 0 0.489454 -1.408519 0.897784 16 6 0 -3.943049 -0.805872 0.487414 17 6 0 -3.470915 -0.247677 -1.767037 18 6 0 2.658961 -0.984346 1.074872 19 6 0 -5.286157 -0.988152 0.208286 20 6 0 -4.810085 -0.419960 -2.100246 21 6 0 -3.203589 2.529750 1.300520 22 6 0 2.417506 -1.300514 2.383251 23 6 0 -5.695429 -0.787292 -1.100554 24 6 0 3.953997 -0.573998 0.498485 25 6 0 -2.799150 3.644563 -0.421978 26 6 0 5.152199 -0.726594 1.207360 27 6 0 3.990383 -0.016958 -0.785710 28 6 0 6.357605 -0.323820 0.655601 29 6 0 5.190397 0.387318 -1.349028 30 6 0 6.379630 0.236265 -0.627187 31 6 0 7.625812 0.653166 -1.204245 32 1 0 -1.530273 -1.997725 1.061568 33 1 0 -0.312847 1.081529 1.107281 34 1 0 -1.734959 0.429359 1.952539 35 1 0 -0.160244 -2.178867 -1.666867 36 1 0 -1.815062 -2.714636 -1.308680 37 1 0 -0.436413 -3.527136 -0.546835 38 1 0 -1.012598 1.183182 -1.366203 39 1 0 -2.758081 0.032969 -2.532508 40 1 0 -5.983071 -1.274439 0.985477 41 1 0 -5.164002 -0.273648 -3.113396 42 1 0 -3.612908 2.120626 2.212759 43 1 0 3.102415 -1.307346 3.218118 44 1 0 -2.866815 4.390539 -1.200583 45 1 0 5.152737 -1.174299 2.194875 46 1 0 3.064074 0.097165 -1.335999 47 1 0 7.280635 -0.446759 1.210469 48 1 0 5.210035 0.820277 -2.342688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447607 0.000000 3 F 8.755261 4.676626 0.000000 4 O 4.599968 4.266382 6.292640 0.000000 5 N 5.073721 3.506373 6.083465 2.957325 0.000000 6 N 2.560116 5.326225 8.705704 3.094922 4.810740 7 N 5.960694 4.643093 6.400545 2.824648 1.353460 8 N 7.159187 4.713556 5.975956 4.773247 2.188183 9 N 9.348063 12.813714 15.748124 9.486530 11.058272 10 C 3.851088 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107465 6.372449 2.392301 3.829913 12 C 3.663062 2.940562 6.368703 2.407079 1.449611 13 C 5.014764 2.369928 4.133583 2.419605 2.855135 14 C 3.920879 4.115641 6.398763 2.823809 5.019490 15 C 1.745062 4.151743 7.838946 3.014581 4.311796 16 C 5.234201 1.352264 3.588337 3.734376 3.369425 17 C 6.251247 3.613616 3.610499 2.745963 3.613208 18 C 2.534356 6.247089 9.962880 4.363019 5.655957 19 C 6.542505 2.333222 2.343790 4.864660 4.395082 20 C 7.399939 4.108187 2.353817 4.133899 4.586474 21 C 5.942801 3.576597 5.813233 4.189465 1.340495 22 C 1.715573 6.006521 10.146877 5.111289 5.867804 23 C 7.497610 3.587480 1.341089 4.989521 4.889868 24 C 3.981632 7.621977 11.115704 5.148884 6.606553 25 C 7.097841 5.188439 6.301249 4.033037 2.089245 26 C 4.705682 8.724110 12.422730 6.530628 7.788852 27 C 4.968922 8.020750 11.039457 4.835778 6.609048 28 C 6.079665 9.992264 13.521482 7.446432 8.794570 29 C 6.287190 9.381874 12.256318 6.007709 7.764751 30 C 6.759468 10.288281 13.446801 7.222751 8.784566 31 C 8.190511 11.681141 14.707384 8.451158 10.022776 32 H 2.775303 2.360467 6.080003 3.304452 4.075758 33 H 3.334631 3.904130 7.419231 2.568589 2.075250 34 H 3.345918 2.317153 6.386583 3.352810 2.059629 35 H 4.387929 4.966734 6.945270 2.534295 5.202380 36 H 4.787609 3.925372 5.467885 3.116185 5.151502 37 H 3.827561 4.629694 7.092739 3.850180 5.928581 38 H 5.212960 4.584243 6.350788 0.972465 2.488917 39 H 6.458365 4.491678 4.493329 2.328564 3.847893 40 H 6.948924 2.570448 2.608363 5.836198 5.085220 41 H 8.352752 5.191101 2.597613 4.752798 5.392160 42 H 5.822815 3.152406 5.825083 4.845596 2.128041 43 H 2.452464 6.815578 11.105593 6.150856 6.683291 44 H 8.043922 6.190504 6.756438 4.633805 3.130097 45 H 4.439358 8.714712 12.667048 7.041155 8.081399 46 H 4.898129 7.387202 10.111244 3.882043 5.891191 47 H 6.780327 10.858670 14.518047 8.493234 9.731079 48 H 7.108232 9.845337 12.366725 6.148156 8.025831 6 7 8 9 10 6 N 0.000000 7 N 5.130190 0.000000 8 N 6.979853 2.254800 0.000000 9 N 7.612527 10.697595 12.767521 0.000000 10 C 3.203321 2.980938 4.424063 10.334111 0.000000 11 C 2.491409 4.471367 5.864627 10.046106 1.558378 12 C 3.550886 2.430184 3.603346 10.352886 1.548996 13 C 4.652128 3.361870 4.203266 11.780109 1.536037 14 C 3.034512 5.407021 6.926094 10.127855 2.553808 15 C 1.297412 4.929551 6.487559 8.869534 2.546973 16 C 5.509437 4.205283 4.389352 12.885667 2.574316 17 C 5.475695 3.644499 4.510108 12.167475 2.548398 18 C 1.379280 6.026970 7.802352 6.864838 4.411132 19 C 6.842314 5.099512 4.859799 14.184069 3.864225 20 C 6.815210 4.634878 4.968079 13.523721 3.842647 21 C 6.048905 2.199934 1.323592 12.300409 3.533910 22 C 2.314152 6.502284 7.984876 7.766179 4.791643 23 C 7.380610 5.253438 5.111345 14.449550 4.328439 24 C 2.458194 6.738513 8.669346 5.389345 5.515864 25 C 6.440586 1.321886 1.355359 11.802375 4.085026 26 C 3.736008 7.974115 9.820893 4.831785 6.818723 27 C 2.841282 6.461514 8.565886 4.832362 5.546674 28 C 4.873808 8.820752 10.747264 3.509321 7.911942 29 C 4.223881 7.475211 9.609303 3.509806 6.840832 30 C 5.069603 8.599248 10.651678 2.595181 7.922387 31 C 6.470750 9.730192 11.798261 1.159990 9.243861 32 H 3.327941 4.961095 5.978710 10.940101 2.140779 33 H 2.963421 2.720343 4.198944 9.367597 2.164664 34 H 3.990527 3.305011 3.917096 10.997052 2.197729 35 H 2.808312 5.334500 7.110447 9.347017 2.829892 36 H 4.068560 5.512305 6.830491 11.091512 2.771282 37 H 3.275048 6.411621 7.883647 10.194440 3.500352 38 H 3.769276 1.992707 4.082582 9.652315 1.934924 39 H 5.246850 3.540253 4.826726 11.463728 2.713360 40 H 7.577843 5.922280 5.387347 15.027094 4.725781 41 H 7.554694 5.218441 5.569653 13.929748 4.711382 42 H 6.374794 3.227741 2.152807 12.896433 3.924945 43 H 3.356706 7.350402 8.732260 7.730807 5.807803 44 H 7.161855 2.101101 2.150378 12.001083 4.923961 45 H 4.090996 8.430793 10.131003 5.633760 7.125992 46 H 2.472338 5.646406 7.817254 5.650043 4.743962 47 H 5.836484 9.801811 11.668876 3.492020 8.899853 48 H 4.856301 7.559665 9.748014 3.492521 7.153797 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075598 0.000000 15 C 1.507521 2.900490 3.870881 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838209 4.492067 17 C 3.566956 3.638554 1.394847 3.628176 4.912570 18 C 3.672774 4.411367 5.890095 4.293257 2.217667 19 C 4.447828 4.387818 2.448940 4.861246 5.831791 20 C 4.744533 4.798096 2.438510 4.689345 6.168513 21 C 4.829739 2.528403 3.456373 6.032848 5.413938 22 C 3.915464 4.550948 6.181933 4.770536 2.436321 23 C 5.075480 5.073379 2.792502 5.193765 6.529322 24 C 4.940981 5.523125 7.020980 5.352686 3.585935 25 C 5.612394 3.475132 4.082722 6.531258 6.171736 26 C 6.160033 6.702671 8.326467 6.588452 4.722505 27 C 5.225788 5.709712 7.008732 5.442094 4.126390 28 C 7.353887 7.816249 9.424183 7.673999 5.972473 29 C 6.587167 6.980051 8.277196 6.709966 5.511086 30 C 7.538243 7.937815 9.403591 7.727633 6.302779 31 C 8.918950 9.261426 10.705316 9.041634 7.719889 32 H 1.093373 2.820525 2.635027 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184079 2.624484 34 H 2.746386 1.088996 2.863280 4.224671 3.072185 35 H 2.167523 4.191355 3.541634 1.090540 2.755535 36 H 2.171110 4.245546 2.704473 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424209 2.713719 3.780616 3.754825 39 H 3.754473 3.880304 2.130390 3.633510 4.938753 40 H 5.160772 5.067976 3.424295 5.641883 6.474508 41 H 5.625567 5.706122 3.422494 5.392032 7.024176 42 H 4.987895 2.864176 3.752742 6.272065 5.568967 43 H 4.950324 5.421574 7.181497 5.813791 3.495962 44 H 6.467540 4.458241 4.880704 7.254564 7.021165 45 H 6.338567 6.920465 8.607298 6.861646 4.845979 46 H 4.582752 5.062474 6.147600 4.727602 3.726331 47 H 8.289233 8.742022 10.415484 8.629877 6.866069 48 H 7.054322 7.379526 8.512970 7.064523 6.144272 16 17 18 19 20 16 C 0.000000 17 C 2.370030 0.000000 18 C 6.630497 6.796654 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512024 4.146742 6.838807 4.231512 4.779835 22 C 6.655488 7.280581 1.367523 8.010896 8.550742 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900457 7.769710 1.475712 9.253982 9.142553 25 C 4.684215 4.172527 7.311521 5.295704 4.835368 26 C 9.124041 9.134248 2.510025 10.489320 10.501494 27 C 8.073572 7.529090 2.484006 9.380055 8.907225 28 C 10.313299 10.122983 3.780483 11.671273 11.503098 29 C 9.392340 8.694612 3.763632 10.680605 10.061097 30 C 10.434849 9.928076 4.269692 11.759583 11.305320 31 C 11.782574 11.147448 5.704860 13.092292 12.514230 32 H 2.751664 3.850944 4.310081 3.981707 4.821160 33 H 4.138222 4.472347 3.619466 5.461280 5.724321 34 H 2.923704 4.160189 4.698447 4.202709 5.157791 35 H 4.564609 3.834067 4.109979 5.586500 4.990250 36 H 3.376043 3.006298 5.356501 4.162983 3.855163 37 H 4.557570 4.631625 4.321696 5.525999 5.585395 38 H 3.997470 2.872516 4.912980 5.045494 4.186859 39 H 3.350781 1.082977 6.587296 3.865980 2.145394 40 H 2.151584 3.865424 8.647362 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413238 4.633335 7.090273 4.059824 5.146826 43 H 7.572765 8.317652 2.212348 8.917909 9.574973 44 H 5.568689 4.711566 8.037492 6.063699 5.265604 45 H 9.261991 9.535342 2.740329 10.627873 10.875427 46 H 7.296580 6.558261 2.673215 8.560904 7.928044 47 H 11.252682 11.158002 4.654811 12.618310 12.535832 48 H 9.717653 8.765317 4.630805 10.952074 10.099493 21 22 23 24 25 21 C 0.000000 22 C 6.887665 0.000000 23 C 4.793453 8.844207 0.000000 24 C 7.842674 2.537907 9.783345 0.000000 25 C 2.091263 7.715996 5.337625 8.015517 0.000000 26 C 8.968369 3.031609 11.090590 1.400527 9.218769 27 C 7.911467 3.763478 9.721496 1.400276 7.722487 28 C 9.998761 4.411699 12.189115 2.421695 10.037700 29 C 9.059201 4.946475 10.951834 2.422007 8.677669 30 C 10.040628 5.207961 12.127604 2.794165 9.793294 31 C 11.272593 6.619173 13.399296 4.229355 10.873833 32 H 4.832713 4.221126 4.846488 5.693969 5.970459 33 H 3.238992 3.841491 6.110582 4.617073 3.884518 34 H 2.644549 4.518953 5.146546 5.956948 4.136227 35 H 6.343375 4.880548 5.735456 4.918469 6.513518 36 H 6.019926 5.791781 4.337651 6.413285 6.495697 37 H 6.910561 4.657048 5.955720 5.393461 7.551913 38 H 3.704740 5.656214 5.087459 5.588543 3.184608 39 H 4.596139 7.261513 3.369174 7.389677 4.183256 40 H 4.721930 8.516111 2.161383 9.973621 6.026181 41 H 5.584345 9.420554 2.144243 9.811921 5.309296 42 H 1.080325 6.935355 4.875544 8.213268 3.150623 43 H 7.626675 1.079884 9.814450 2.942684 8.520573 44 H 3.135518 8.553127 5.900932 8.605634 1.080409 45 H 9.184118 2.744614 11.344264 2.162192 9.659288 46 H 7.221655 4.025466 8.807190 2.146568 6.913528 47 H 10.898930 5.074874 13.184651 3.404355 11.000267 48 H 9.326539 5.884766 11.093075 3.404982 8.707053 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803856 6.149270 8.073747 7.527737 8.391017 33 H 5.757261 4.827823 6.831834 6.066390 6.965063 34 H 7.023138 6.362134 8.230367 7.672202 8.516973 35 H 6.212272 4.762141 7.163618 5.942701 7.048670 36 H 7.669778 6.422939 8.738815 7.661606 8.736430 37 H 6.492520 5.654638 7.606955 6.901265 7.786404 38 H 6.948035 5.177560 7.789650 6.253867 7.489181 39 H 8.782715 6.971052 9.663699 8.043911 9.336452 40 H 11.150946 10.207259 12.381631 11.535066 12.558634 41 H 11.193663 9.449168 12.122512 10.524421 11.819335 42 H 9.270630 8.448083 10.383217 9.653438 10.557789 43 H 2.929511 4.299328 4.257943 5.300036 5.282920 44 H 9.812636 8.162065 10.524283 8.998138 10.153005 45 H 1.084263 3.402115 2.131757 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797706 0.000000 33 H 8.279430 3.311499 0.000000 34 H 9.881266 2.593543 1.778255 0.000000 35 H 8.298018 3.058455 4.283616 4.731033 0.000000 36 H 10.024126 2.492617 4.743879 4.530637 1.775885 37 H 9.105305 2.474386 4.898077 4.856640 1.774421 38 H 8.656170 4.034876 2.572568 3.479095 3.481419 39 H 10.486857 4.306811 4.508515 4.617310 3.519988 40 H 13.918055 4.511801 6.141405 4.678097 6.462061 41 H 12.964690 5.797133 6.571477 6.157617 5.546160 42 H 11.837997 4.756409 3.632107 2.540627 6.742256 43 H 6.622841 5.156465 4.671870 5.293206 5.938650 44 H 11.138366 6.907503 4.774781 5.187892 7.120396 45 H 4.583639 6.828253 6.012007 7.076073 6.644545 46 H 4.597385 5.589716 4.282778 5.827140 3.960559 47 H 2.675785 8.947613 7.746437 9.088410 8.163697 48 H 2.675810 8.059891 6.517113 8.175252 6.188012 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979980 4.815646 0.000000 39 H 3.152201 4.691204 2.393735 0.000000 40 H 4.970878 6.179648 6.022948 4.948343 0.000000 41 H 4.520046 6.286694 4.733834 2.493972 4.298048 42 H 6.246002 7.042918 4.522098 5.254198 4.318607 43 H 6.830369 5.623668 6.644701 8.319348 9.355845 44 H 7.183410 8.308057 3.708462 4.557879 6.825092 45 H 7.949702 6.655179 7.500023 9.294444 11.201736 46 H 5.631424 5.100171 4.218957 5.944178 9.440412 47 H 9.706755 8.492919 8.835930 10.724544 13.291410 48 H 7.932008 7.348977 6.309230 8.009167 11.863816 41 42 43 44 45 41 H 0.000000 42 H 6.042049 0.000000 43 H 10.463758 7.606398 0.000000 44 H 5.539906 4.166540 9.360690 0.000000 45 H 11.637182 9.364474 2.295331 10.334881 0.000000 46 H 8.426024 7.827526 4.765931 7.323035 4.294904 47 H 13.175537 11.236785 4.714742 11.497102 2.454857 48 H 10.459985 10.014356 6.315964 8.904307 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833757 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9421451650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9000278588 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3167 640. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1888. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1629 979. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 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 0.000000536 -0.000003470 -0.000002310 2 9 0.000000385 -0.000002256 -0.000000380 3 9 -0.000000336 0.000002001 0.000000453 4 8 -0.000000282 0.000001636 0.000000595 5 7 0.000000240 -0.000000897 0.000003263 6 7 0.000000028 -0.000000395 -0.000001610 7 7 -0.000000020 0.000000550 0.000004108 8 7 0.000000243 -0.000000736 0.000005624 9 7 -0.000000327 0.000001931 -0.000000558 10 6 -0.000000023 0.000000194 0.000000205 11 6 0.000000050 -0.000000382 -0.000001761 12 6 0.000000248 -0.000001299 0.000001499 13 6 -0.000000081 0.000000665 0.000000226 14 6 -0.000000256 0.000001137 -0.000003066 15 6 0.000000177 -0.000001238 -0.000001837 16 6 0.000000100 -0.000000577 -0.000000010 17 6 -0.000000425 0.000002386 0.000000550 18 6 0.000000248 -0.000001504 -0.000001786 19 6 -0.000000010 -0.000000161 -0.000000001 20 6 -0.000000489 0.000002857 0.000000667 21 6 0.000000395 -0.000001639 0.000004133 22 6 0.000000518 -0.000003247 -0.000002150 23 6 -0.000000241 0.000001570 0.000000387 24 6 0.000000105 -0.000000806 -0.000001526 25 6 0.000000001 0.000000587 0.000005603 26 6 0.000000262 -0.000001767 -0.000002010 27 6 -0.000000177 0.000000890 -0.000000819 28 6 0.000000149 -0.000001051 -0.000001802 29 6 -0.000000222 0.000001595 -0.000000533 30 6 -0.000000074 0.000000638 -0.000001061 31 6 -0.000000358 0.000001300 -0.000000713 32 1 0.000000184 -0.000001382 -0.000002155 33 1 0.000000286 -0.000001485 0.000001607 34 1 0.000000468 -0.000002555 0.000001079 35 1 -0.000000432 0.000002164 -0.000002707 36 1 -0.000000372 0.000001738 -0.000003036 37 1 -0.000000217 0.000000702 -0.000004418 38 1 -0.000000273 0.000001806 0.000001904 39 1 -0.000000562 0.000003375 0.000000788 40 1 0.000000203 -0.000001162 -0.000000192 41 1 -0.000000707 0.000004200 0.000000943 42 1 0.000000564 -0.000002845 0.000003747 43 1 0.000000711 -0.000004350 -0.000002304 44 1 -0.000000142 0.000001627 0.000006535 45 1 0.000000473 -0.000003053 -0.000002602 46 1 -0.000000300 0.000001634 -0.000000457 47 1 0.000000265 -0.000001824 -0.000002125 48 1 -0.000000512 0.000002896 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006535 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000011 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= -8.64D-11 DEPred=-6.10D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00305 0.00321 0.00407 0.00515 0.00659 Eigenvalues --- 0.00867 0.00967 0.01199 0.01497 0.01511 Eigenvalues --- 0.01725 0.01879 0.01970 0.02100 0.02107 Eigenvalues --- 0.02150 0.02166 0.02184 0.02198 0.02209 Eigenvalues --- 0.02212 0.02222 0.02231 0.02249 0.02262 Eigenvalues --- 0.02274 0.02286 0.02298 0.02322 0.02479 Eigenvalues --- 0.02518 0.02688 0.02973 0.03599 0.03933 Eigenvalues --- 0.04992 0.05244 0.05326 0.05582 0.05612 Eigenvalues --- 0.05700 0.06038 0.06338 0.06535 0.07027 Eigenvalues --- 0.07764 0.08186 0.08435 0.09319 0.12366 Eigenvalues --- 0.14606 0.15182 0.15484 0.15939 0.15982 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16012 Eigenvalues --- 0.16033 0.16107 0.16174 0.16465 0.17158 Eigenvalues --- 0.17588 0.19482 0.20928 0.21989 0.22218 Eigenvalues --- 0.22869 0.23118 0.23282 0.23974 0.24118 Eigenvalues --- 0.24232 0.24753 0.24858 0.25036 0.25296 Eigenvalues --- 0.25606 0.25892 0.26387 0.26732 0.27481 Eigenvalues --- 0.28807 0.29220 0.29891 0.30911 0.32046 Eigenvalues --- 0.32450 0.32773 0.33974 0.34513 0.34517 Eigenvalues --- 0.34603 0.34662 0.34855 0.34911 0.35135 Eigenvalues --- 0.35462 0.35491 0.35581 0.35619 0.35668 Eigenvalues --- 0.35755 0.35803 0.36057 0.36074 0.36242 Eigenvalues --- 0.36663 0.40740 0.41386 0.42206 0.42649 Eigenvalues --- 0.42941 0.43512 0.44309 0.45982 0.46328 Eigenvalues --- 0.46628 0.46841 0.47583 0.47817 0.47981 Eigenvalues --- 0.48229 0.48982 0.49925 0.50414 0.52172 Eigenvalues --- 0.52540 0.53559 0.55393 0.56406 0.61398 Eigenvalues --- 0.64062 0.66079 1.29170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-9.99757643D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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= 3.04698013D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000229 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.84880 -0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63406 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 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1.87496 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 0.00000 0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 0.00000 0.00000 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2.11087 A59 2.25126 -0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08399 -0.00000 0.00000 -0.00000 -0.00000 2.08399 A62 2.13095 0.00000 0.00000 0.00000 0.00000 2.13095 A63 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A64 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00264 0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12366 -0.00000 0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 -0.00000 0.00000 -0.00000 -0.00000 2.15687 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A71 2.07408 0.00000 0.00000 -0.00000 -0.00000 2.07408 A72 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A74 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A75 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A76 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A77 2.09560 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11916 -0.00000 0.00000 -0.00000 -0.00000 -3.11916 D105 3.13281 -0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13695 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 3.12347 0.00000 0.00000 0.00000 0.00000 3.12347 D112 -0.01142 0.00000 0.00000 0.00000 0.00000 -0.01142 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 3.14001 -0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 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 0.000002 0.000004 YES Predicted change in Energy=-2.058395D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763100 -1.701512 2.596170 2 9 0 -3.549690 -0.999414 1.766644 3 9 0 -6.991895 -0.956783 -1.398831 4 8 0 -0.814837 0.236350 -1.265762 5 7 0 -2.119018 2.019102 0.700626 6 7 0 1.555726 -1.052755 0.249884 7 7 0 -1.848821 2.725728 -0.421660 8 7 0 -3.658589 3.572138 0.623545 9 7 0 8.633000 0.990607 -1.670381 10 6 0 -1.514117 -0.222423 -0.134665 11 6 0 -0.878742 -1.580940 0.288741 12 6 0 -1.367022 0.817480 1.003910 13 6 0 -2.998758 -0.433020 -0.467686 14 6 0 -0.818931 -2.561895 -0.886676 15 6 0 0.489454 -1.408520 0.897783 16 6 0 -3.943049 -0.805872 0.487415 17 6 0 -3.470915 -0.247676 -1.767037 18 6 0 2.658961 -0.984347 1.074872 19 6 0 -5.286157 -0.988152 0.208286 20 6 0 -4.810086 -0.419959 -2.100245 21 6 0 -3.203587 2.529750 1.300521 22 6 0 2.417505 -1.300516 2.383250 23 6 0 -5.695429 -0.787292 -1.100554 24 6 0 3.953997 -0.573998 0.498485 25 6 0 -2.799149 3.644563 -0.421978 26 6 0 5.152198 -0.726590 1.207361 27 6 0 3.990383 -0.016962 -0.785711 28 6 0 6.357605 -0.323816 0.655603 29 6 0 5.190398 0.387314 -1.349030 30 6 0 6.379630 0.236265 -0.627187 31 6 0 7.625812 0.653167 -1.204245 32 1 0 -1.530273 -1.997726 1.061567 33 1 0 -0.312847 1.081528 1.107281 34 1 0 -1.734960 0.429359 1.952539 35 1 0 -0.160244 -2.178867 -1.666868 36 1 0 -1.815062 -2.714636 -1.308682 37 1 0 -0.436413 -3.527136 -0.546837 38 1 0 -1.012599 1.183182 -1.366203 39 1 0 -2.758082 0.032970 -2.532508 40 1 0 -5.983071 -1.274439 0.985477 41 1 0 -5.164003 -0.273646 -3.113395 42 1 0 -3.612906 2.120628 2.212760 43 1 0 3.102415 -1.307349 3.218117 44 1 0 -2.866814 4.390539 -1.200582 45 1 0 5.152736 -1.174291 2.194878 46 1 0 3.064075 0.097158 -1.336002 47 1 0 7.280634 -0.446751 1.210472 48 1 0 5.210035 0.820270 -2.342691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447607 0.000000 3 F 8.755261 4.676626 0.000000 4 O 4.599968 4.266382 6.292640 0.000000 5 N 5.073722 3.506374 6.083465 2.957325 0.000000 6 N 2.560116 5.326225 8.705705 3.094922 4.810739 7 N 5.960695 4.643094 6.400544 2.824647 1.353460 8 N 7.159188 4.713558 5.975957 4.773247 2.188183 9 N 9.348063 12.813714 15.748124 9.486530 11.058271 10 C 3.851088 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107465 6.372449 2.392301 3.829913 12 C 3.663063 2.940563 6.368702 2.407079 1.449611 13 C 5.014764 2.369928 4.133583 2.419605 2.855135 14 C 3.920879 4.115641 6.398764 2.823809 5.019490 15 C 1.745062 4.151743 7.838946 3.014581 4.311796 16 C 5.234200 1.352264 3.588337 3.734375 3.369425 17 C 6.251248 3.613616 3.610499 2.745962 3.613208 18 C 2.534356 6.247089 9.962880 4.363020 5.655957 19 C 6.542505 2.333222 2.343790 4.864660 4.395082 20 C 7.399939 4.108187 2.353817 4.133898 4.586474 21 C 5.942802 3.576599 5.813234 4.189465 1.340495 22 C 1.715573 6.006520 10.146877 5.111290 5.867804 23 C 7.497610 3.587480 1.341089 4.989520 4.889868 24 C 3.981632 7.621976 11.115704 5.148885 6.606552 25 C 7.097842 5.188440 6.301250 4.033037 2.089245 26 C 4.705682 8.724110 12.422730 6.530628 7.788850 27 C 4.968922 8.020750 11.039457 4.835779 6.609050 28 C 6.079665 9.992264 13.521482 7.446432 8.794568 29 C 6.287190 9.381875 12.256318 6.007709 7.764752 30 C 6.759468 10.288281 13.446801 7.222751 8.784566 31 C 8.190511 11.681141 14.707384 8.451158 10.022775 32 H 2.775303 2.360467 6.080003 3.304452 4.075758 33 H 3.334631 3.904130 7.419231 2.568589 2.075250 34 H 3.345919 2.317153 6.386583 3.352810 2.059629 35 H 4.387929 4.966735 6.945270 2.534295 5.202380 36 H 4.787609 3.925372 5.467886 3.116185 5.151502 37 H 3.827561 4.629694 7.092740 3.850180 5.928581 38 H 5.212961 4.584243 6.350787 0.972465 2.488917 39 H 6.458365 4.491678 4.493329 2.328564 3.847892 40 H 6.948924 2.570448 2.608363 5.836198 5.085220 41 H 8.352752 5.191101 2.597613 4.752798 5.392159 42 H 5.822815 3.152408 5.825085 4.845596 2.128041 43 H 2.452464 6.815577 11.105593 6.150857 6.683292 44 H 8.043922 6.190505 6.756438 4.633805 3.130097 45 H 4.439358 8.714711 12.667048 7.041155 8.081395 46 H 4.898129 7.387203 10.111245 3.882044 5.891194 47 H 6.780327 10.858669 14.518047 8.493234 9.731076 48 H 7.108232 9.845338 12.366725 6.148157 8.025833 6 7 8 9 10 6 N 0.000000 7 N 5.130190 0.000000 8 N 6.979853 2.254800 0.000000 9 N 7.612526 10.697594 12.767520 0.000000 10 C 3.203321 2.980938 4.424063 10.334111 0.000000 11 C 2.491409 4.471366 5.864628 10.046106 1.558378 12 C 3.550886 2.430184 3.603346 10.352886 1.548996 13 C 4.652128 3.361869 4.203268 11.780109 1.536037 14 C 3.034512 5.407021 6.926095 10.127855 2.553808 15 C 1.297412 4.929551 6.487559 8.869533 2.546973 16 C 5.509437 4.205283 4.389354 12.885667 2.574316 17 C 5.475696 3.644498 4.510109 12.167475 2.548398 18 C 1.379280 6.026970 7.802352 6.864838 4.411133 19 C 6.842314 5.099511 4.859801 14.184069 3.864225 20 C 6.815211 4.634877 4.968080 13.523721 3.842647 21 C 6.048905 2.199934 1.323592 12.300407 3.533911 22 C 2.314152 6.502285 7.984876 7.766179 4.791643 23 C 7.380610 5.253437 5.111347 14.449550 4.328439 24 C 2.458194 6.738513 8.669346 5.389345 5.515864 25 C 6.440585 1.321886 1.355359 11.802374 4.085026 26 C 3.736009 7.974113 9.820890 4.831785 6.818723 27 C 2.841282 6.461516 8.565887 4.832362 5.546675 28 C 4.873808 8.820750 10.747261 3.509321 7.911941 29 C 4.223881 7.475212 9.609304 3.509806 6.840832 30 C 5.069603 8.599248 10.651676 2.595181 7.922387 31 C 6.470750 9.730191 11.798259 1.159990 9.243861 32 H 3.327940 4.961095 5.978711 10.940100 2.140779 33 H 2.963421 2.720344 4.198944 9.367596 2.164664 34 H 3.990527 3.305011 3.917096 10.997051 2.197729 35 H 2.808312 5.334499 7.110448 9.347016 2.829892 36 H 4.068560 5.512305 6.830492 11.091512 2.771282 37 H 3.275048 6.411621 7.883648 10.194440 3.500352 38 H 3.769276 1.992706 4.082582 9.652315 1.934924 39 H 5.246851 3.540251 4.826727 11.463729 2.713360 40 H 7.577843 5.922280 5.387349 15.027094 4.725781 41 H 7.554694 5.218440 5.569654 13.929749 4.711382 42 H 6.374794 3.227741 2.152807 12.896431 3.924946 43 H 3.356706 7.350403 8.732261 7.730808 5.807804 44 H 7.161855 2.101101 2.150378 12.001082 4.923961 45 H 4.090997 8.430790 10.130998 5.633760 7.125992 46 H 2.472338 5.646410 7.817258 5.650043 4.743963 47 H 5.836484 9.801808 11.668872 3.492020 8.899853 48 H 4.856300 7.559668 9.748017 3.492521 7.153798 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075598 0.000000 15 C 1.507521 2.900490 3.870882 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838210 4.492067 17 C 3.566957 3.638554 1.394847 3.628177 4.912571 18 C 3.672774 4.411367 5.890095 4.293257 2.217667 19 C 4.447829 4.387818 2.448940 4.861247 5.831791 20 C 4.744534 4.798096 2.438510 4.689346 6.168513 21 C 4.829740 2.528403 3.456374 6.032849 5.413938 22 C 3.915464 4.550949 6.181933 4.770536 2.436321 23 C 5.075480 5.073378 2.792502 5.193765 6.529322 24 C 4.940981 5.523125 7.020980 5.352686 3.585935 25 C 5.612395 3.475132 4.082722 6.531258 6.171737 26 C 6.160034 6.702669 8.326467 6.588453 4.722505 27 C 5.225787 5.709714 7.008733 5.442093 4.126390 28 C 7.353887 7.816248 9.424183 7.674000 5.972473 29 C 6.587167 6.980052 8.277196 6.709965 5.511086 30 C 7.538243 7.937814 9.403591 7.727633 6.302779 31 C 8.918950 9.261426 10.705316 9.041634 7.719889 32 H 1.093373 2.820525 2.635027 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184079 2.624484 34 H 2.746386 1.088996 2.863280 4.224672 3.072185 35 H 2.167523 4.191355 3.541634 1.090540 2.755535 36 H 2.171110 4.245546 2.704474 1.092564 3.447494 37 H 2.163683 4.706011 4.018138 1.092475 2.726296 38 H 3.224457 2.424209 2.713718 3.780615 3.754825 39 H 3.754473 3.880303 2.130390 3.633510 4.938753 40 H 5.160772 5.067976 3.424295 5.641883 6.474507 41 H 5.625567 5.706121 3.422494 5.392032 7.024177 42 H 4.987896 2.864176 3.752744 6.272066 5.568968 43 H 4.950324 5.421575 7.181497 5.813791 3.495962 44 H 6.467541 4.458241 4.880704 7.254565 7.021165 45 H 6.338568 6.920462 8.607298 6.861648 4.845980 46 H 4.582751 5.062477 6.147601 4.727599 3.726330 47 H 8.289233 8.742020 10.415484 8.629879 6.866069 48 H 7.054321 7.379528 8.512970 7.064521 6.144271 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796655 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512025 4.146743 6.838806 4.231514 4.779836 22 C 6.655488 7.280581 1.367523 8.010896 8.550742 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900457 7.769711 1.475712 9.253982 9.142553 25 C 4.684216 4.172527 7.311521 5.295705 4.835368 26 C 9.124041 9.134248 2.510025 10.489319 10.501495 27 C 8.073572 7.529091 2.484006 9.380055 8.907225 28 C 10.313299 10.122983 3.780483 11.671273 11.503098 29 C 9.392341 8.694613 3.763632 10.680606 10.061098 30 C 10.434849 9.928076 4.269692 11.759583 11.305320 31 C 11.782574 11.147449 5.704860 13.092292 12.514231 32 H 2.751664 3.850944 4.310081 3.981707 4.821160 33 H 4.138221 4.472346 3.619466 5.461280 5.724320 34 H 2.923704 4.160188 4.698447 4.202708 5.157791 35 H 4.564609 3.834068 4.109979 5.586500 4.990251 36 H 3.376043 3.006298 5.356501 4.162984 3.855163 37 H 4.557571 4.631625 4.321696 5.525999 5.585396 38 H 3.997470 2.872515 4.912980 5.045494 4.186859 39 H 3.350781 1.082977 6.587297 3.865981 2.145394 40 H 2.151584 3.865424 8.647362 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413240 4.633337 7.090273 4.059827 5.146827 43 H 7.572765 8.317652 2.212348 8.917909 9.574973 44 H 5.568690 4.711566 8.037492 6.063699 5.265604 45 H 9.261990 9.535342 2.740330 10.627872 10.875427 46 H 7.296581 6.558262 2.673216 8.560905 7.928044 47 H 11.252681 11.158002 4.654811 12.618309 12.535832 48 H 9.717653 8.765318 4.630805 10.952074 10.099494 21 22 23 24 25 21 C 0.000000 22 C 6.887665 0.000000 23 C 4.793454 8.844207 0.000000 24 C 7.842674 2.537908 9.783345 0.000000 25 C 2.091263 7.715996 5.337625 8.015516 0.000000 26 C 8.968366 3.031608 11.090590 1.400527 9.218767 27 C 7.911468 3.763479 9.721497 1.400276 7.722488 28 C 9.998758 4.411699 12.189115 2.421695 10.037697 29 C 9.059202 4.946475 10.951834 2.422007 8.677671 30 C 10.040626 5.207961 12.127605 2.794165 9.793293 31 C 11.272591 6.619173 13.399296 4.229355 10.873832 32 H 4.832714 4.221126 4.846488 5.693969 5.970459 33 H 3.238992 3.841492 6.110582 4.617073 3.884518 34 H 2.644549 4.518954 5.146546 5.956948 4.136227 35 H 6.343375 4.880548 5.735457 4.918469 6.513517 36 H 6.019928 5.791781 4.337652 6.413285 6.495697 37 H 6.910562 4.657048 5.955720 5.393461 7.551913 38 H 3.704740 5.656215 5.087459 5.588543 3.184607 39 H 4.596140 7.261513 3.369174 7.389678 4.183256 40 H 4.721932 8.516111 2.161383 9.973621 6.026182 41 H 5.584346 9.420554 2.144243 9.811922 5.309296 42 H 1.080325 6.935355 4.875546 8.213268 3.150623 43 H 7.626675 1.079884 9.814450 2.942685 8.520574 44 H 3.135518 8.553128 5.900933 8.605633 1.080409 45 H 9.184113 2.744613 11.344264 2.162192 9.659284 46 H 7.221659 4.025467 8.807190 2.146568 6.913532 47 H 10.898925 5.074874 13.184651 3.404355 11.000263 48 H 9.326541 5.884767 11.093075 3.404981 8.707056 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803857 6.149269 8.073748 7.527736 8.391017 33 H 5.757259 4.827825 6.831832 6.066391 6.965062 34 H 7.023137 6.362136 8.230365 7.672203 8.516973 35 H 6.212274 4.762140 7.163619 5.942699 7.048670 36 H 7.669779 6.422938 8.738816 7.661604 8.736431 37 H 6.492522 5.654636 7.606957 6.901263 7.786404 38 H 6.948034 5.177562 7.789650 6.253868 7.489181 39 H 8.782715 6.971053 9.663700 8.043912 9.336453 40 H 11.150946 10.207260 12.381631 11.535066 12.558634 41 H 11.193663 9.449168 12.122512 10.524422 11.819335 42 H 9.270627 8.448084 10.383214 9.653439 10.557788 43 H 2.929510 4.299329 4.257943 5.300036 5.282920 44 H 9.812633 8.162067 10.524280 8.998139 10.153004 45 H 1.084263 3.402115 2.131757 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279430 3.311499 0.000000 34 H 9.881266 2.593544 1.778255 0.000000 35 H 8.298018 3.058455 4.283616 4.731033 0.000000 36 H 10.024126 2.492617 4.743879 4.530638 1.775885 37 H 9.105305 2.474386 4.898077 4.856640 1.774421 38 H 8.656170 4.034877 2.572568 3.479095 3.481419 39 H 10.486858 4.306811 4.508515 4.617310 3.519988 40 H 13.918055 4.511801 6.141405 4.678097 6.462061 41 H 12.964690 5.797133 6.571477 6.157617 5.546161 42 H 11.837996 4.756411 3.632107 2.540627 6.742257 43 H 6.622841 5.156465 4.671871 5.293206 5.938650 44 H 11.138365 6.907503 4.774781 5.187892 7.120396 45 H 4.583639 6.828254 6.012004 7.076070 6.644547 46 H 4.597385 5.589715 4.282782 5.827143 3.960555 47 H 2.675785 8.947614 7.746435 9.088408 8.163699 48 H 2.675810 8.059891 6.517116 8.175254 6.188010 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979979 4.815646 0.000000 39 H 3.152202 4.691204 2.393735 0.000000 40 H 4.970879 6.179648 6.022947 4.948343 0.000000 41 H 4.520047 6.286694 4.733834 2.493972 4.298048 42 H 6.246004 7.042920 4.522099 5.254199 4.318609 43 H 6.830369 5.623667 6.644702 8.319349 9.355844 44 H 7.183410 8.308058 3.708462 4.557879 6.825093 45 H 7.949704 6.655183 7.500022 9.294445 11.201736 46 H 5.631421 5.100167 4.218961 5.944179 9.440413 47 H 9.706757 8.492922 8.835929 10.724545 13.291410 48 H 7.932006 7.348973 6.309232 8.009168 11.863817 41 42 43 44 45 41 H 0.000000 42 H 6.042051 0.000000 43 H 10.463759 7.606398 0.000000 44 H 5.539906 4.166540 9.360690 0.000000 45 H 11.637183 9.364469 2.295330 10.334876 0.000000 46 H 8.426024 7.827529 4.765932 7.323040 4.294904 47 H 13.175537 11.236780 4.714741 11.497098 2.454857 48 H 10.459986 10.014358 6.315965 8.904310 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833757 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9420912043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8999739034 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3324 2925. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3121 594. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600465 A.U. after 1 cycles NFock= 1 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 0.000000522 -0.000003431 -0.000002298 2 9 0.000000387 -0.000002238 -0.000000393 3 9 -0.000000316 0.000001972 0.000000450 4 8 -0.000000262 0.000001632 0.000000626 5 7 0.000000332 -0.000000799 0.000003212 6 7 -0.000000069 -0.000000509 -0.000001608 7 7 0.000000075 0.000000707 0.000004267 8 7 0.000000099 -0.000000789 0.000005613 9 7 -0.000000345 0.000001881 -0.000000538 10 6 -0.000000014 0.000000184 0.000000203 11 6 0.000000073 -0.000000383 -0.000001713 12 6 0.000000258 -0.000001311 0.000001519 13 6 -0.000000046 0.000000700 0.000000210 14 6 -0.000000260 0.000001156 -0.000003052 15 6 0.000000249 -0.000001189 -0.000001897 16 6 0.000000051 -0.000000582 0.000000029 17 6 -0.000000443 0.000002369 0.000000530 18 6 0.000000207 -0.000001544 -0.000001888 19 6 -0.000000012 -0.000000152 -0.000000015 20 6 -0.000000507 0.000002828 0.000000694 21 6 0.000000292 -0.000001746 0.000004149 22 6 0.000000509 -0.000003181 -0.000002070 23 6 -0.000000234 0.000001593 0.000000365 24 6 0.000000144 -0.000000796 -0.000001521 25 6 0.000000086 0.000000500 0.000005494 26 6 0.000000283 -0.000001925 -0.000002059 27 6 -0.000000206 0.000001052 -0.000000748 28 6 0.000000180 -0.000001252 -0.000001795 29 6 -0.000000339 0.000001772 -0.000000522 30 6 -0.000000152 0.000000600 -0.000001008 31 6 -0.000000192 0.000001390 -0.000000803 32 1 0.000000182 -0.000001371 -0.000002169 33 1 0.000000266 -0.000001483 0.000001604 34 1 0.000000475 -0.000002554 0.000001072 35 1 -0.000000435 0.000002153 -0.000002711 36 1 -0.000000372 0.000001737 -0.000003039 37 1 -0.000000221 0.000000703 -0.000004413 38 1 -0.000000267 0.000001815 0.000001900 39 1 -0.000000565 0.000003363 0.000000791 40 1 0.000000202 -0.000001160 -0.000000192 41 1 -0.000000697 0.000004189 0.000000939 42 1 0.000000555 -0.000002867 0.000003731 43 1 0.000000721 -0.000004330 -0.000002281 44 1 -0.000000149 0.000001641 0.000006532 45 1 0.000000488 -0.000003141 -0.000002656 46 1 -0.000000310 0.000001730 -0.000000411 47 1 0.000000288 -0.000001918 -0.000002173 48 1 -0.000000515 0.000002986 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006532 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 0.000000868 RMS 0.000000179 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 38 122 Trust test= 0.00D+00 RLast= 9.63D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- -0.52134 0.00017 0.00321 0.00500 0.00541 Eigenvalues --- 0.00811 0.00897 0.01190 0.01235 0.01496 Eigenvalues --- 0.01674 0.01804 0.01869 0.02037 0.02102 Eigenvalues --- 0.02116 0.02150 0.02164 0.02185 0.02203 Eigenvalues --- 0.02208 0.02212 0.02218 0.02227 0.02249 Eigenvalues --- 0.02263 0.02276 0.02287 0.02320 0.02348 Eigenvalues --- 0.02474 0.02512 0.02666 0.03237 0.03883 Eigenvalues --- 0.04741 0.05084 0.05209 0.05521 0.05612 Eigenvalues --- 0.05696 0.05999 0.06297 0.06533 0.06825 Eigenvalues --- 0.07502 0.08116 0.08428 0.09312 0.12080 Eigenvalues --- 0.13894 0.14705 0.15289 0.15479 0.15938 Eigenvalues --- 0.15986 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16014 0.16042 0.16108 0.16214 0.16468 Eigenvalues --- 0.17161 0.18658 0.19436 0.21983 0.22181 Eigenvalues --- 0.22864 0.22993 0.23241 0.23629 0.24013 Eigenvalues --- 0.24132 0.24682 0.24806 0.24901 0.25022 Eigenvalues --- 0.25340 0.25883 0.26282 0.26520 0.27471 Eigenvalues --- 0.28671 0.29027 0.29858 0.30882 0.31949 Eigenvalues --- 0.32091 0.32739 0.33776 0.34503 0.34516 Eigenvalues --- 0.34596 0.34638 0.34777 0.34874 0.35105 Eigenvalues --- 0.35454 0.35491 0.35579 0.35612 0.35667 Eigenvalues --- 0.35748 0.35786 0.36054 0.36071 0.36224 Eigenvalues --- 0.36575 0.40616 0.41275 0.42099 0.42637 Eigenvalues --- 0.42880 0.43509 0.44306 0.45971 0.46316 Eigenvalues --- 0.46622 0.46833 0.47578 0.47814 0.47977 Eigenvalues --- 0.48202 0.48981 0.49918 0.50310 0.52144 Eigenvalues --- 0.52536 0.53556 0.55364 0.56391 0.61395 Eigenvalues --- 0.64031 0.65668 1.29110 Use linear search instead of GDIIS. RFO step: Lambda=-5.21336366D-01 EMin=-5.21336362D-01 I= 1 Eig= -5.21D-01 Dot1= -3.53D-07 I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.53D-07. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 7.28D-09. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.09040503 RMS(Int)= 0.00163362 Iteration 2 RMS(Cart)= 0.00509330 RMS(Int)= 0.00003345 Iteration 3 RMS(Cart)= 0.00001619 RMS(Int)= 0.00003311 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00114 0.00114 3.29883 R2 3.24196 0.00000 0.00000 0.00215 0.00215 3.24411 R3 2.55541 -0.00000 0.00000 0.00034 0.00034 2.55575 R4 2.53429 -0.00000 0.00000 0.00092 0.00092 2.53521 R5 2.65830 0.00000 0.00000 0.00083 0.00083 2.65913 R6 1.83769 0.00000 0.00000 0.00001 0.00001 1.83770 R7 2.55767 -0.00000 0.00000 0.00122 0.00122 2.55889 R8 2.73937 0.00000 0.00000 0.00190 0.00190 2.74127 R9 2.53317 0.00000 0.00000 -0.00038 -0.00037 2.53279 R10 2.45175 -0.00000 0.00000 -0.00309 -0.00309 2.44866 R11 2.60646 -0.00000 0.00000 -0.00048 -0.00048 2.60598 R12 2.49800 -0.00000 0.00000 -0.00148 -0.00148 2.49652 R13 2.50123 0.00000 0.00000 0.00289 0.00289 2.50412 R14 2.56126 0.00000 0.00000 0.00083 0.00082 2.56208 R15 2.19206 -0.00000 0.00000 -0.00123 -0.00123 2.19084 R16 2.94491 -0.00000 0.00000 -0.00151 -0.00151 2.94340 R17 2.92718 -0.00000 0.00000 -0.00128 -0.00128 2.92590 R18 2.90269 0.00000 0.00000 0.00165 0.00165 2.90434 R19 2.89533 -0.00000 0.00000 -0.00165 -0.00165 2.89368 R20 2.84880 -0.00000 0.00000 -0.00113 -0.00113 2.84767 R21 2.06618 -0.00000 0.00000 0.00069 0.00069 2.06686 R22 2.06291 -0.00000 0.00000 -0.00001 -0.00001 2.06290 R23 2.05791 -0.00000 0.00000 -0.00100 -0.00100 2.05691 R24 2.63407 0.00000 0.00000 -0.00007 -0.00007 2.63399 R25 2.63588 0.00000 0.00000 0.00119 0.00119 2.63707 R26 2.06082 -0.00000 0.00000 -0.00030 -0.00030 2.06052 R27 2.06465 0.00000 0.00000 0.00015 0.00015 2.06479 R28 2.06448 0.00000 0.00000 0.00038 0.00038 2.06486 R29 2.61512 0.00000 0.00000 0.00075 0.00075 2.61587 R30 2.62807 -0.00000 0.00000 0.00011 0.00011 2.62818 R31 2.04653 -0.00000 0.00000 -0.00052 -0.00052 2.04601 R32 2.58424 0.00000 0.00000 0.00133 0.00133 2.58557 R33 2.78869 0.00000 0.00000 0.00044 0.00044 2.78913 R34 2.61910 -0.00000 0.00000 -0.00301 -0.00301 2.61610 R35 2.04551 0.00000 0.00000 -0.00016 -0.00016 2.04535 R36 2.61722 -0.00000 0.00000 0.00026 0.00026 2.61748 R37 2.04679 -0.00000 0.00000 -0.00018 -0.00018 2.04661 R38 2.04152 0.00000 0.00000 0.00030 0.00030 2.04182 R39 2.04069 0.00000 0.00000 0.00053 0.00053 2.04121 R40 2.64661 0.00000 0.00000 0.00003 0.00003 2.64664 R41 2.64614 0.00000 0.00000 -0.00074 -0.00074 2.64540 R42 2.04168 0.00000 0.00000 0.00081 0.00081 2.04248 R43 2.61826 0.00000 0.00000 0.00134 0.00134 2.61959 R44 2.04896 -0.00000 0.00000 -0.00026 -0.00026 2.04870 R45 2.61903 0.00000 0.00000 0.00043 0.00043 2.61946 R46 2.04745 0.00000 0.00000 0.00028 0.00028 2.04772 R47 2.64543 0.00000 0.00000 0.00132 0.00132 2.64675 R48 2.04839 0.00000 0.00000 0.00006 0.00006 2.04845 R49 2.64436 0.00000 0.00000 0.00236 0.00236 2.64673 R50 2.04859 -0.00000 0.00000 0.00009 0.00009 2.04868 R51 2.71212 0.00000 0.00000 0.00630 0.00630 2.71841 A1 1.56198 -0.00000 0.00000 0.00012 0.00010 1.56208 A2 1.87496 0.00000 0.00000 0.00147 0.00147 1.87643 A3 2.09751 -0.00000 0.00000 -0.00163 -0.00163 2.09588 A4 1.91104 0.00000 0.00000 -0.00145 -0.00145 1.90958 A5 2.26772 0.00000 0.00000 0.00261 0.00260 2.27032 A6 1.95225 0.00000 0.00000 0.00214 0.00213 1.95438 A7 1.79218 0.00000 0.00000 0.00371 0.00372 1.79589 A8 1.79123 -0.00000 0.00000 0.00213 0.00213 1.79336 A9 1.87558 -0.00000 0.00000 -0.00607 -0.00612 1.86946 A10 1.90167 -0.00000 0.00000 -0.00057 -0.00057 1.90110 A11 1.92928 0.00000 0.00000 0.00668 0.00662 1.93590 A12 1.92497 0.00000 0.00000 0.02249 0.02248 1.94745 A13 1.91077 -0.00000 0.00000 -0.01511 -0.01507 1.89569 A14 1.92111 -0.00000 0.00000 -0.00706 -0.00696 1.91414 A15 1.94509 -0.00000 0.00000 -0.01542 -0.01529 1.92980 A16 1.96070 0.00000 0.00000 0.02972 0.02959 1.99028 A17 1.85604 -0.00000 0.00000 0.00054 0.00041 1.85646 A18 1.92595 -0.00000 0.00000 -0.01685 -0.01670 1.90925 A19 1.89807 0.00000 0.00000 0.00298 0.00295 1.90102 A20 1.87429 -0.00000 0.00000 -0.00030 -0.00046 1.87383 A21 1.93205 -0.00000 0.00000 -0.02291 -0.02290 1.90915 A22 1.89680 0.00000 0.00000 0.00464 0.00471 1.90151 A23 1.87802 0.00000 0.00000 0.00883 0.00874 1.88676 A24 1.90042 0.00000 0.00000 0.01377 0.01380 1.91422 A25 1.94867 0.00000 0.00000 -0.00182 -0.00184 1.94683 A26 1.90709 -0.00000 0.00000 -0.00236 -0.00240 1.90469 A27 2.14468 -0.00000 0.00000 -0.00224 -0.00225 2.14244 A28 2.10705 0.00000 0.00000 0.00377 0.00377 2.11082 A29 2.03143 -0.00000 0.00000 -0.00151 -0.00151 2.02993 A30 1.92576 0.00000 0.00000 0.00104 0.00104 1.92680 A31 1.92862 -0.00000 0.00000 0.00023 0.00023 1.92886 A32 1.91847 -0.00000 0.00000 -0.00107 -0.00107 1.91739 A33 1.90018 0.00000 0.00000 -0.00016 -0.00016 1.90002 A34 1.89799 0.00000 0.00000 -0.00003 -0.00003 1.89796 A35 1.89217 0.00000 0.00000 -0.00003 -0.00003 1.89214 A36 1.98579 0.00000 0.00000 -0.00054 -0.00059 1.98520 A37 2.11334 0.00000 0.00000 0.00898 0.00894 2.12227 A38 2.18401 -0.00000 0.00000 -0.00860 -0.00864 2.17538 A39 2.08222 -0.00000 0.00000 -0.00084 -0.00084 2.08138 A40 2.04236 0.00000 0.00000 -0.00086 -0.00086 2.04150 A41 2.15859 -0.00000 0.00000 0.00170 0.00170 2.16029 A42 2.13257 -0.00000 0.00000 -0.00058 -0.00058 2.13199 A43 2.06015 0.00000 0.00000 -0.00028 -0.00028 2.05987 A44 2.09044 0.00000 0.00000 0.00085 0.00085 2.09129 A45 2.00376 -0.00000 0.00000 -0.00055 -0.00057 2.00319 A46 2.07385 -0.00000 0.00000 -0.00494 -0.00495 2.06891 A47 2.20548 0.00000 0.00000 0.00559 0.00559 2.21107 A48 2.04653 -0.00000 0.00000 -0.00067 -0.00067 2.04586 A49 2.11168 -0.00000 0.00000 -0.00046 -0.00046 2.11122 A50 2.12498 0.00000 0.00000 0.00113 0.00113 2.12611 A51 2.06630 0.00000 0.00000 0.00086 0.00086 2.06715 A52 2.12003 -0.00000 0.00000 -0.00048 -0.00048 2.11955 A53 2.09686 -0.00000 0.00000 -0.00038 -0.00038 2.09648 A54 1.92756 -0.00000 0.00000 -0.00105 -0.00106 1.92651 A55 2.14144 0.00000 0.00000 -0.00023 -0.00024 2.14120 A56 2.21416 0.00000 0.00000 0.00132 0.00131 2.21547 A57 1.92096 -0.00000 0.00000 -0.00106 -0.00108 1.91988 A58 2.11087 0.00000 0.00000 0.00077 0.00077 2.11164 A59 2.25126 0.00000 0.00000 0.00023 0.00023 2.25149 A60 2.06825 -0.00000 0.00000 0.00004 0.00004 2.06829 A61 2.08399 -0.00000 0.00000 -0.00024 -0.00024 2.08374 A62 2.13095 0.00000 0.00000 0.00020 0.00020 2.13115 A63 2.12093 0.00000 0.00000 0.00330 0.00330 2.12423 A64 2.08475 -0.00000 0.00000 -0.00355 -0.00356 2.08119 A65 2.07750 0.00000 0.00000 0.00026 0.00026 2.07776 A66 2.00264 0.00000 0.00000 -0.00329 -0.00329 1.99935 A67 2.12366 -0.00000 0.00000 0.00156 0.00156 2.12522 A68 2.15687 -0.00000 0.00000 0.00173 0.00173 2.15860 A69 2.10724 -0.00000 0.00000 -0.00001 -0.00003 2.10721 A70 2.10180 0.00000 0.00000 0.00007 0.00006 2.10186 A71 2.07408 0.00000 0.00000 -0.00016 -0.00017 2.07391 A72 2.10749 0.00000 0.00000 0.00102 0.00101 2.10850 A73 2.07771 -0.00000 0.00000 -0.00030 -0.00030 2.07741 A74 2.09798 0.00000 0.00000 -0.00073 -0.00073 2.09725 A75 2.08853 -0.00000 0.00000 -0.00019 -0.00019 2.08834 A76 2.09904 0.00000 0.00000 0.00064 0.00064 2.09968 A77 2.09560 -0.00000 0.00000 -0.00045 -0.00045 2.09515 A78 2.08828 -0.00000 0.00000 -0.00089 -0.00090 2.08738 A79 2.09988 0.00000 0.00000 0.00093 0.00093 2.10081 A80 2.09502 0.00000 0.00000 -0.00003 -0.00003 2.09499 A81 2.09729 0.00000 0.00000 -0.00015 -0.00016 2.09714 A82 2.09246 -0.00000 0.00000 0.00040 0.00040 2.09286 A83 2.09343 0.00000 0.00000 -0.00025 -0.00025 2.09318 A84 3.14154 -0.00000 0.00000 -0.00028 -0.00028 3.14126 A85 3.14100 0.00000 0.00000 0.00404 0.00404 3.14505 D1 0.00688 -0.00000 0.00000 -0.01453 -0.01453 -0.00765 D2 3.13898 -0.00000 0.00000 -0.03141 -0.03150 3.10747 D3 -0.00529 0.00000 0.00000 0.01076 0.01075 0.00545 D4 3.12249 0.00000 0.00000 0.00631 0.00631 3.12880 D5 -2.84307 -0.00000 0.00000 -0.01332 -0.01331 -2.85638 D6 -0.75733 0.00000 0.00000 0.00976 0.00973 -0.74760 D7 1.35588 0.00000 0.00000 0.00485 0.00487 1.36076 D8 3.03742 -0.00000 0.00000 -0.00602 -0.00601 3.03141 D9 0.00984 -0.00000 0.00000 -0.00233 -0.00234 0.00750 D10 -1.02799 -0.00000 0.00000 -0.01286 -0.01288 -1.04087 D11 1.05834 -0.00000 0.00000 -0.00687 -0.00688 1.05146 D12 3.12149 0.00000 0.00000 -0.00227 -0.00224 3.11925 D13 1.97329 -0.00000 0.00000 -0.01779 -0.01781 1.95548 D14 -2.22357 -0.00000 0.00000 -0.01180 -0.01181 -2.23537 D15 -0.16041 -0.00000 0.00000 -0.00720 -0.00717 -0.16759 D16 -0.01601 0.00000 0.00000 0.00341 0.00341 -0.01261 D17 3.13210 -0.00000 0.00000 -0.00232 -0.00232 3.12978 D18 -3.02900 0.00000 0.00000 0.00798 0.00798 -3.02102 D19 0.11911 0.00000 0.00000 0.00225 0.00225 0.12136 D20 -0.00637 0.00000 0.00000 0.01387 0.01389 0.00752 D21 -3.13801 0.00000 0.00000 0.03144 0.03135 -3.10667 D22 0.00216 -0.00000 0.00000 -0.00534 -0.00536 -0.00321 D23 -3.12641 -0.00000 0.00000 -0.01322 -0.01320 -3.13960 D24 -0.00076 0.00000 0.00000 0.00061 0.00061 -0.00015 D25 3.13551 0.00000 0.00000 0.00103 0.00104 3.13655 D26 0.01437 -0.00000 0.00000 -0.00277 -0.00277 0.01160 D27 -3.13407 0.00000 0.00000 0.00324 0.00324 -3.13083 D28 -0.00843 0.00000 0.00000 0.00133 0.00133 -0.00710 D29 3.13860 0.00000 0.00000 0.00089 0.00089 3.13949 D30 -0.92100 0.00000 0.00000 0.00140 0.00142 -0.91959 D31 1.25064 -0.00000 0.00000 -0.01016 -0.01027 1.24037 D32 -2.98688 0.00000 0.00000 0.00589 0.00588 -2.98100 D33 -2.99181 -0.00000 0.00000 -0.00693 -0.00690 -2.99871 D34 -0.82016 -0.00000 0.00000 -0.01848 -0.01859 -0.83876 D35 1.22550 -0.00000 0.00000 -0.00244 -0.00244 1.22306 D36 1.17502 -0.00000 0.00000 -0.00274 -0.00262 1.17240 D37 -2.93652 -0.00000 0.00000 -0.01429 -0.01431 -2.95083 D38 -0.89086 0.00000 0.00000 0.00175 0.00184 -0.88902 D39 1.23023 -0.00000 0.00000 -0.00070 -0.00078 1.22945 D40 -0.85392 0.00000 0.00000 -0.00115 -0.00114 -0.85506 D41 -2.96111 -0.00000 0.00000 -0.00620 -0.00620 -2.96731 D42 -2.99817 0.00000 0.00000 0.00469 0.00467 -2.99350 D43 1.20087 0.00000 0.00000 0.00425 0.00430 1.20517 D44 -0.90632 0.00000 0.00000 -0.00081 -0.00075 -0.90707 D45 -0.88798 -0.00000 0.00000 -0.00418 -0.00423 -0.89221 D46 -2.97212 -0.00000 0.00000 -0.00462 -0.00460 -2.97672 D47 1.20387 -0.00000 0.00000 -0.00968 -0.00965 1.19422 D48 -3.07139 -0.00000 0.00000 -0.00421 -0.00423 -3.07562 D49 0.06378 0.00000 0.00000 -0.00080 -0.00082 0.06297 D50 1.14894 0.00000 0.00000 0.00849 0.00854 1.15747 D51 -1.99907 0.00000 0.00000 0.01190 0.01195 -1.98712 D52 -0.96976 -0.00000 0.00000 -0.00520 -0.00523 -0.97499 D53 2.16542 -0.00000 0.00000 -0.00179 -0.00182 2.16360 D54 1.11856 0.00000 0.00000 0.00722 0.00728 1.12584 D55 -0.98381 0.00000 0.00000 0.00658 0.00665 -0.97717 D56 -3.07152 0.00000 0.00000 0.00715 0.00721 -3.06430 D57 -1.07249 -0.00000 0.00000 -0.00754 -0.00760 -1.08009 D58 3.10833 -0.00000 0.00000 -0.00817 -0.00824 3.10009 D59 1.02062 -0.00000 0.00000 -0.00760 -0.00767 1.01295 D60 -3.12413 0.00000 0.00000 0.00076 0.00076 -3.12336 D61 1.05669 0.00000 0.00000 0.00012 0.00013 1.05682 D62 -1.03101 0.00000 0.00000 0.00069 0.00070 -1.03032 D63 1.93003 0.00000 0.00000 0.02733 0.02741 1.95745 D64 -1.22218 0.00000 0.00000 0.00850 0.00859 -1.21360 D65 -2.17096 0.00000 0.00000 0.01630 0.01623 -2.15473 D66 0.96000 -0.00000 0.00000 -0.00253 -0.00259 0.95741 D67 -0.10472 0.00000 0.00000 0.01034 0.01032 -0.09440 D68 3.02625 -0.00000 0.00000 -0.00849 -0.00850 3.01775 D69 -0.00450 0.00000 0.00000 0.00297 0.00297 -0.00153 D70 3.13090 0.00000 0.00000 0.00404 0.00404 3.13494 D71 -3.13993 0.00000 0.00000 -0.00032 -0.00032 -3.14025 D72 -0.00453 0.00000 0.00000 0.00075 0.00076 -0.00377 D73 -3.13281 -0.00000 0.00000 -0.00454 -0.00454 -3.13735 D74 0.01622 -0.00000 0.00000 -0.00266 -0.00267 0.01355 D75 0.00276 -0.00000 0.00000 -0.00134 -0.00134 0.00142 D76 -3.13139 0.00000 0.00000 0.00053 0.00053 -3.13086 D77 3.13842 0.00000 0.00000 0.00142 0.00142 3.13984 D78 -0.00164 -0.00000 0.00000 0.00042 0.00042 -0.00122 D79 0.00288 0.00000 0.00000 0.00037 0.00037 0.00326 D80 -3.13718 -0.00000 0.00000 -0.00063 -0.00063 -3.13780 D81 0.00046 0.00000 0.00000 0.00079 0.00079 0.00125 D82 -3.14078 0.00000 0.00000 0.00158 0.00158 -3.13920 D83 3.13449 -0.00000 0.00000 -0.00112 -0.00113 3.13337 D84 -0.00675 -0.00000 0.00000 -0.00033 -0.00033 -0.00708 D85 0.00302 -0.00000 0.00000 -0.00562 -0.00560 -0.00258 D86 -3.12333 0.00000 0.00000 -0.00071 -0.00071 -3.12404 D87 3.13045 0.00000 0.00000 0.00285 0.00288 3.13332 D88 0.00409 0.00000 0.00000 0.00776 0.00777 0.01186 D89 -2.92630 0.00000 0.00000 0.04022 0.04021 -2.88609 D90 0.21692 0.00000 0.00000 0.03688 0.03687 0.25379 D91 0.22997 0.00000 0.00000 0.03141 0.03141 0.26138 D92 -2.90999 0.00000 0.00000 0.02807 0.02807 -2.88192 D93 -3.14125 -0.00000 0.00000 -0.00136 -0.00136 3.14057 D94 0.00068 -0.00000 0.00000 -0.00099 -0.00099 -0.00031 D95 -0.00121 -0.00000 0.00000 -0.00036 -0.00036 -0.00156 D96 3.14072 -0.00000 0.00000 0.00002 0.00002 3.14075 D97 3.13966 0.00000 0.00000 0.00081 0.00081 3.14047 D98 -0.00228 0.00000 0.00000 0.00043 0.00043 -0.00184 D99 -0.00228 0.00000 0.00000 0.00003 0.00003 -0.00225 D100 3.13897 -0.00000 0.00000 -0.00035 -0.00035 3.13862 D101 -3.13064 -0.00000 0.00000 -0.00847 -0.00848 -3.13912 D102 0.02405 0.00000 0.00000 0.00052 0.00052 0.02457 D103 0.00933 -0.00000 0.00000 -0.00514 -0.00515 0.00418 D104 -3.11916 0.00000 0.00000 0.00384 0.00384 -3.11532 D105 3.13281 -0.00000 0.00000 0.00138 0.00137 3.13418 D106 -0.00623 0.00000 0.00000 0.00612 0.00612 -0.00012 D107 -0.00719 -0.00000 0.00000 -0.00188 -0.00188 -0.00908 D108 3.13695 0.00000 0.00000 0.00286 0.00286 3.13981 D109 -0.00523 0.00000 0.00000 0.00725 0.00725 0.00202 D110 -3.14012 0.00000 0.00000 0.00710 0.00710 -3.13302 D111 3.12347 -0.00000 0.00000 -0.00160 -0.00160 3.12187 D112 -0.01142 -0.00000 0.00000 -0.00175 -0.00175 -0.01317 D113 0.00100 0.00000 0.00000 0.00666 0.00666 0.00766 D114 -3.13858 0.00000 0.00000 0.00357 0.00357 -3.13501 D115 3.14001 0.00000 0.00000 0.00186 0.00186 -3.14131 D116 0.00044 -0.00000 0.00000 -0.00123 -0.00123 -0.00079 D117 -0.00111 -0.00000 0.00000 -0.00238 -0.00238 -0.00349 D118 -3.13985 -0.00000 0.00000 -0.00095 -0.00095 -3.14080 D119 3.13379 -0.00000 0.00000 -0.00223 -0.00223 3.13156 D120 -0.00495 -0.00000 0.00000 -0.00080 -0.00080 -0.00575 D121 0.00321 -0.00000 0.00000 -0.00453 -0.00452 -0.00131 D122 -3.14123 -0.00000 0.00000 -0.00596 -0.00595 3.13600 D123 -3.14039 -0.00000 0.00000 -0.00145 -0.00145 3.14135 D124 -0.00165 -0.00000 0.00000 -0.00288 -0.00288 -0.00453 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.443263 0.000006 NO RMS Displacement 0.093807 0.000004 NO Predicted change in Energy=-4.075027D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.798585 -1.721933 2.622055 2 9 0 -3.539604 -0.986484 1.787112 3 9 0 -6.950993 -1.073917 -1.409106 4 8 0 -0.804050 0.321086 -1.213258 5 7 0 -2.211049 2.059515 0.685227 6 7 0 1.573993 -0.997709 0.293498 7 7 0 -1.925190 2.757237 -0.439527 8 7 0 -3.815598 3.536711 0.504354 9 7 0 8.659474 0.891387 -1.728125 10 6 0 -1.511353 -0.153443 -0.093160 11 6 0 -0.857472 -1.504430 0.323167 12 6 0 -1.419585 0.896956 1.040656 13 6 0 -2.985809 -0.409352 -0.443269 14 6 0 -0.778443 -2.455487 -0.874343 15 6 0 0.510405 -1.360283 0.938754 16 6 0 -3.927078 -0.810103 0.503423 17 6 0 -3.452506 -0.244400 -1.748010 18 6 0 2.691700 -0.994506 1.101232 19 6 0 -5.261076 -1.039031 0.213219 20 6 0 -4.782069 -0.464148 -2.091855 21 6 0 -3.342720 2.531368 1.226588 22 6 0 2.462454 -1.363063 2.398788 23 6 0 -5.663780 -0.857936 -1.098854 24 6 0 3.986320 -0.600390 0.512127 25 6 0 -2.914842 3.629968 -0.504667 26 6 0 5.199612 -0.855182 1.163683 27 6 0 4.004431 0.043093 -0.730963 28 6 0 6.403946 -0.473527 0.593111 29 6 0 5.201239 0.435201 -1.310043 30 6 0 6.407804 0.176287 -0.647616 31 6 0 7.654420 0.573916 -1.245267 32 1 0 -1.512192 -1.942903 1.081680 33 1 0 -0.380393 1.203145 1.174829 34 1 0 -1.799925 0.503683 1.981636 35 1 0 -0.115632 -2.049446 -1.639026 36 1 0 -1.769249 -2.606374 -1.309547 37 1 0 -0.391256 -3.425446 -0.553086 38 1 0 -1.021706 1.262934 -1.319290 39 1 0 -2.742489 0.056584 -2.507964 40 1 0 -5.954268 -1.346124 0.985663 41 1 0 -5.131399 -0.334747 -3.108788 42 1 0 -3.774022 2.120141 2.127873 43 1 0 3.160083 -1.425622 3.221074 44 1 0 -2.981974 4.355610 -1.302879 45 1 0 5.213294 -1.373786 2.115626 46 1 0 3.065614 0.238568 -1.235561 47 1 0 7.339414 -0.681316 1.099830 48 1 0 5.206533 0.938511 -2.270229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.478605 0.000000 3 F 8.759346 4.675578 0.000000 4 O 4.631629 4.265586 6.306290 0.000000 5 N 5.206587 3.501045 6.055716 2.933604 0.000000 6 N 2.558893 5.327278 8.693679 3.108798 4.881251 7 N 6.070848 4.645395 6.393474 2.791137 1.354106 8 N 7.309493 4.709664 5.894906 4.728622 2.188470 9 N 9.356659 12.833581 15.736927 9.494662 11.196296 10 C 3.894659 2.888457 5.671743 1.407152 2.447987 11 C 2.841605 3.099232 6.349575 2.386622 3.829486 12 C 3.778847 2.932409 6.362558 2.406375 1.450616 13 C 5.043880 2.369467 4.134872 2.426210 2.822953 14 C 3.905114 4.106742 6.347841 2.797298 4.986969 15 C 1.745663 4.154758 7.827318 3.030833 4.377854 16 C 5.258510 1.352443 3.587677 3.738969 3.348510 17 C 6.273145 3.613221 3.611421 2.760445 3.573498 18 C 2.534943 6.268944 9.964418 4.394077 5.791119 19 C 6.556549 2.333102 2.342856 4.873380 4.373379 20 C 7.412602 4.106451 2.354187 4.148874 4.548759 21 C 6.098221 3.567665 5.741480 4.157288 1.340297 22 C 1.716710 6.044887 10.158575 5.152988 6.040857 23 C 7.506918 3.585729 1.341574 5.002015 4.859611 24 C 3.983881 7.642918 11.114863 5.174333 6.746291 25 C 7.225564 5.191744 6.263789 3.988263 2.092246 26 C 4.716688 8.762409 12.421928 6.563339 7.977611 27 C 4.963416 8.019551 11.033082 4.840597 6.686086 28 C 6.090583 10.028108 13.517534 7.473258 8.980140 29 C 6.284742 9.381679 12.245978 6.007153 7.846114 30 C 6.764416 10.306836 13.438763 7.235452 8.922312 31 C 8.199364 11.701981 14.698990 8.462309 10.161757 32 H 2.785906 2.350058 6.044809 3.300584 4.082270 33 H 3.469947 3.892298 7.418525 2.580790 2.079515 34 H 3.480770 2.298896 6.365489 3.351486 2.066473 35 H 4.370340 4.959022 6.908450 2.504919 5.164929 36 H 4.778441 3.917588 5.404517 3.083975 5.093607 37 H 3.794628 4.619216 7.020869 3.826582 5.910149 38 H 5.268500 4.587965 6.373804 0.972468 2.463162 39 H 6.482239 4.491220 4.494110 2.346012 3.806656 40 H 6.958451 2.569487 2.608155 5.842909 5.069549 41 H 8.362510 5.189260 2.597348 4.769602 5.353082 42 H 5.992869 3.134037 5.727597 4.818764 2.127859 43 H 2.454240 6.865486 11.126370 6.199084 6.886636 44 H 8.162980 6.196528 6.726377 4.585713 3.133519 45 H 4.457278 8.767619 12.668209 7.082548 8.303882 46 H 4.885098 7.366561 10.103720 3.870608 5.903258 47 H 6.795770 10.904977 14.514290 8.524740 9.944616 48 H 7.102282 9.831711 12.353009 6.133963 8.062995 6 7 8 9 10 6 N 0.000000 7 N 5.184711 0.000000 8 N 7.046497 2.252140 0.000000 9 N 7.606555 10.824832 12.946394 0.000000 10 C 3.222057 2.960285 4.391333 10.354251 0.000000 11 C 2.483882 4.459094 5.847773 10.025966 1.557580 12 C 3.620706 2.430477 3.605108 10.452445 1.548321 13 C 4.656263 3.339492 4.142216 11.787934 1.536908 14 C 3.003818 5.355052 6.857956 10.050113 2.539058 15 C 1.295776 4.978529 6.548554 8.865077 2.570762 16 C 5.508271 4.197931 4.348244 12.895587 2.573488 17 C 5.477310 3.613121 4.416082 12.165133 2.552426 18 C 1.379026 6.145339 7.951926 6.868491 4.449676 19 C 6.835666 5.095671 4.807451 14.187214 3.865043 20 C 6.809855 4.611861 4.866338 13.514616 3.845634 21 C 6.123652 2.199169 1.325123 12.468862 3.507684 22 C 2.314107 6.654646 8.186001 7.779268 4.843979 23 C 7.371807 5.242255 5.029809 14.443397 4.330171 24 C 2.454584 6.864784 8.830946 5.392819 5.548923 25 C 6.496315 1.321103 1.355795 11.956649 4.056268 26 C 3.731306 8.147555 10.049750 4.835669 6.863611 27 C 2.835458 6.527780 8.653568 4.835634 5.556015 28 C 4.867543 8.993257 10.978569 3.512624 7.951439 29 C 4.216810 7.545571 9.706429 3.513159 6.847350 30 C 5.062578 8.726018 10.823005 2.597861 7.945389 31 C 6.466019 9.858247 11.975001 1.159341 9.266489 32 H 3.322523 4.957413 5.972031 10.926618 2.140658 33 H 3.072479 2.721717 4.206627 9.499659 2.174212 34 H 4.060457 3.310018 3.929957 11.104578 2.195419 35 H 2.774101 5.274229 7.034840 9.255210 2.816482 36 H 4.041637 5.435952 6.724230 11.007625 2.750087 37 H 3.236173 6.371139 7.830449 10.096112 3.488862 38 H 3.801217 1.955302 4.037521 9.696929 1.936304 39 H 5.252784 3.498562 4.726194 11.459049 2.718655 40 H 7.568038 5.924711 5.352350 15.031053 4.725022 41 H 7.548335 5.192793 5.456585 13.913943 4.715042 42 H 6.456561 3.227322 2.155044 13.075564 3.901517 43 H 3.357006 7.533678 8.981394 7.752832 5.867274 44 H 7.208556 2.101657 2.152118 12.153393 4.894660 45 H 4.087308 8.634356 10.403368 5.637516 7.182538 46 H 2.468064 5.646724 7.826630 5.653323 4.733644 47 H 5.830125 10.001307 11.940714 3.494750 8.946394 48 H 4.849432 7.584240 9.790189 3.495555 7.145767 11 12 13 14 15 11 C 0.000000 12 C 2.568543 0.000000 13 C 2.513253 2.522208 0.000000 14 C 1.531269 3.913714 3.040553 0.000000 15 C 1.506922 2.971595 3.877857 2.479500 0.000000 16 C 3.152311 3.080615 1.393849 3.810437 4.492601 17 C 3.551289 3.634848 1.395479 3.578102 4.916153 18 C 3.669064 4.525922 5.912868 4.251970 2.217711 19 C 4.429494 4.380610 2.450370 4.825261 5.825770 20 C 4.724085 4.792862 2.438726 4.634306 6.164246 21 C 4.824965 2.530676 3.400535 5.988168 5.484010 22 C 3.917920 4.692807 6.218555 4.733940 2.437663 23 C 5.053780 5.066590 2.793304 5.144813 6.521101 24 C 4.931056 5.634288 7.039877 5.297796 3.583495 25 C 5.592863 3.477523 4.040409 6.460157 6.222410 26 C 6.149493 6.848277 8.353573 6.515494 4.721693 27 C 5.210002 5.769547 7.010773 5.398087 4.118937 28 C 7.339198 7.955260 9.446994 7.593964 5.969894 29 C 6.567916 7.040903 8.276009 6.656013 5.503161 30 C 7.520071 8.039754 9.414070 7.656356 6.297376 31 C 8.901226 9.363086 10.715619 8.968168 7.716737 32 H 1.093736 2.841664 2.617021 2.151083 2.109685 33 H 2.878175 1.091639 3.465052 4.212260 2.724044 34 H 2.769703 1.088469 2.849582 4.237538 3.146363 35 H 2.167388 4.190737 3.515347 1.090380 2.740770 36 H 2.170570 4.233088 2.656569 1.092642 3.435756 37 H 2.162286 4.720236 3.980024 1.092676 2.702494 38 H 3.222257 2.421072 2.724271 3.752840 3.785154 39 H 3.742373 3.879304 2.130555 3.582833 4.946584 40 H 5.142109 5.059425 3.425075 5.610657 6.464858 41 H 5.604724 5.701977 3.422589 5.332778 7.018851 42 H 4.990064 2.867332 3.691935 6.238843 5.646563 43 H 4.954273 5.578705 7.227185 5.774517 3.497720 44 H 6.441862 4.460437 4.841880 7.171487 7.063502 45 H 6.331206 7.092737 8.643111 6.783133 4.847925 46 H 4.567087 5.072638 6.137365 4.707992 3.716594 47 H 8.274640 8.900253 10.443436 8.540763 6.864569 48 H 7.033194 7.407369 8.501116 7.020516 6.134790 16 17 18 19 20 16 C 0.000000 17 C 2.369428 0.000000 18 C 6.648278 6.814111 0.000000 19 C 1.384261 2.783663 8.002325 0.000000 20 C 2.754299 1.390775 8.144588 2.423490 0.000000 21 C 3.468410 4.070034 6.990117 4.177889 4.696478 22 C 6.687622 7.309863 1.368225 8.033344 8.570708 23 C 2.363412 2.384860 8.641359 1.384378 1.385111 24 C 7.916181 7.782743 1.475944 9.262618 9.147892 25 C 4.664236 4.104353 7.442983 5.274440 4.771529 26 C 9.150653 9.149326 2.512555 10.505388 10.506445 27 C 8.072205 7.531464 2.481293 9.376145 8.905723 28 C 10.336894 10.133262 3.782905 11.684898 11.503741 29 C 9.389655 8.691431 3.762459 10.674911 10.054178 30 C 10.445461 9.930437 4.270674 11.763537 11.300852 31 C 11.794258 11.148373 5.709168 13.097283 12.508419 32 H 2.729339 3.828430 4.309588 3.952890 4.790630 33 H 4.133150 4.480654 3.777942 5.456475 5.729384 34 H 2.904467 4.147398 4.816055 4.181726 5.140351 35 H 4.544577 3.795365 4.062392 5.561236 4.949127 36 H 3.342106 2.933347 5.320718 4.119252 3.778653 37 H 4.523081 4.573636 4.260382 5.476983 5.515100 38 H 4.007612 2.892170 4.974369 5.061609 4.209513 39 H 3.350052 1.082703 6.607685 3.866327 2.145738 40 H 2.151598 3.865950 8.653887 1.082354 3.409259 41 H 3.837242 2.162998 8.908448 3.398318 1.083019 42 H 3.353892 4.551581 7.249868 3.982160 5.049833 43 H 7.615270 8.355442 2.213363 8.950562 9.603615 44 H 5.553426 4.645388 8.160519 6.049381 5.205083 45 H 9.298566 9.555066 2.744318 10.650992 10.882904 46 H 7.281588 6.556047 2.668499 8.547806 7.925477 47 H 11.283002 11.169899 4.658254 12.636708 12.536521 48 H 9.704310 8.755053 4.629005 10.938419 10.088183 21 22 23 24 25 21 C 0.000000 22 C 7.088066 0.000000 23 C 4.720422 8.861395 0.000000 24 C 8.002074 2.542308 9.787033 0.000000 25 C 2.094575 7.891496 5.296319 8.158176 0.000000 26 C 9.189348 3.045565 11.096503 1.400543 9.420421 27 C 8.000259 3.761690 9.717073 1.399883 7.797001 28 C 10.219011 4.425732 12.191822 2.422306 10.241269 29 C 9.155744 4.948750 10.943740 2.422557 8.759334 30 C 10.204498 5.216893 12.124206 2.794963 9.942841 31 C 11.440226 6.632311 13.395749 4.233484 11.027114 32 H 4.836417 4.227149 4.813270 5.688617 5.961611 33 H 3.246882 4.020606 6.109981 4.770754 3.890194 34 H 2.657408 4.671898 5.125700 6.071167 4.147095 35 H 6.293624 4.839586 5.700301 4.853167 6.432580 36 H 5.941732 5.762368 4.274201 6.361529 6.391570 37 H 6.882006 4.594632 5.889778 5.317781 7.493310 38 H 3.671175 5.732306 5.108378 5.648574 3.138538 39 H 4.520145 7.292670 3.369848 7.404690 4.100241 40 H 4.681151 8.534542 2.160537 9.979762 6.018362 41 H 5.496315 9.437025 2.144060 9.813990 5.235793 42 H 1.080483 7.148408 4.780365 8.380622 3.154050 43 H 7.869065 1.080164 9.840965 2.949927 8.737554 44 H 3.139458 8.720513 5.866410 8.741470 1.080835 45 H 9.447009 2.765396 11.353841 2.162132 9.897984 46 H 7.237807 4.017153 8.799053 2.146151 6.913874 47 H 11.155509 5.092820 13.188952 3.405170 11.238832 48 H 9.373081 5.884466 11.079848 3.405678 8.736010 26 27 28 29 30 26 C 0.000000 27 C 2.413512 0.000000 28 C 1.386230 2.788860 0.000000 29 C 2.790056 1.386157 2.427815 0.000000 30 C 2.409244 2.408504 1.400598 1.400588 0.000000 31 C 3.724439 3.724071 2.457734 2.457954 1.438523 32 H 6.799866 6.137018 8.066164 7.513047 8.379008 33 H 5.947545 4.919801 7.012622 6.157836 7.103194 34 H 7.176983 6.423464 8.377735 7.736675 8.624788 35 H 6.126440 4.709375 7.069006 5.877994 6.963620 36 H 7.599248 6.378858 8.658537 7.605188 8.662884 37 H 6.388377 5.602185 7.496824 6.837659 7.694715 38 H 7.025409 5.205401 7.862117 6.277760 7.538539 39 H 8.797118 6.977023 9.672381 8.042461 9.338260 40 H 11.166099 10.200609 12.395200 11.527737 12.562092 41 H 11.191723 9.447762 12.115589 10.516259 11.809816 42 H 9.503069 8.543500 10.614784 9.757745 10.730866 43 H 2.952616 4.299843 4.281977 5.306600 5.299110 44 H 10.008727 8.230111 10.724310 9.073843 10.298739 45 H 1.084128 3.401759 2.132175 3.873989 3.386013 46 H 3.392139 1.083608 3.872413 2.145951 3.394082 47 H 2.147803 3.872813 1.083993 3.409676 2.157996 48 H 3.874162 2.148525 3.409746 1.084115 2.157988 31 32 33 34 35 31 C 0.000000 32 H 9.786513 0.000000 33 H 8.414928 3.344736 0.000000 34 H 9.990119 2.622688 1.776304 0.000000 35 H 8.210407 3.060062 4.308970 4.739674 0.000000 36 H 9.946051 2.494843 4.755363 4.528276 1.775719 37 H 9.011488 2.475256 4.940613 4.883361 1.774433 38 H 8.703758 4.035173 2.575944 3.475370 3.448921 39 H 10.486075 4.289187 4.522949 4.609211 3.477182 40 H 13.923362 4.483013 6.132099 4.655354 6.439979 41 H 12.952821 5.765835 6.579252 6.141181 5.500756 42 H 12.015747 4.766416 3.642237 2.555656 6.705132 43 H 6.644202 5.164759 4.861327 5.464440 5.894068 44 H 11.288817 6.893304 4.779675 5.198328 7.025215 45 H 4.587837 6.828257 6.230168 7.261410 6.553730 46 H 4.601054 5.575368 4.314551 5.839017 3.939304 47 H 2.678492 8.941077 7.946838 9.257933 8.059207 48 H 2.678737 8.042332 6.569033 8.207184 6.136101 36 37 38 39 40 36 H 0.000000 37 H 1.772562 0.000000 38 H 3.940870 4.792227 0.000000 39 H 3.078107 4.634045 2.414398 0.000000 40 H 4.936658 6.135016 6.037396 4.948589 0.000000 41 H 4.438650 6.209106 4.758620 2.494197 4.297037 42 H 6.178585 7.027388 4.493659 5.178157 4.251248 43 H 6.798457 5.554781 6.732800 8.358179 9.384816 44 H 7.066821 8.235219 3.661634 4.471153 6.825080 45 H 7.874452 6.537760 7.591190 9.312251 11.224616 46 H 5.610265 5.083377 4.214561 5.948629 9.423553 47 H 9.616584 8.368133 8.918553 10.733380 13.310784 48 H 7.883569 7.302598 6.308763 8.001329 11.848369 41 42 43 44 45 41 H 0.000000 42 H 5.940670 0.000000 43 H 10.488367 7.864435 0.000000 44 H 5.466332 4.170697 9.571501 0.000000 45 H 11.635582 9.642589 2.332462 10.567618 0.000000 46 H 8.427853 7.850708 4.758156 7.316275 4.294493 47 H 13.166388 11.507106 4.745574 11.733485 2.455961 48 H 10.449746 10.069255 6.319137 8.925467 4.958073 46 47 48 46 H 0.000000 47 H 4.956370 0.000000 48 H 2.478707 4.304686 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833792 0.0623119 0.0591047 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.0353988016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3099.9932238500 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= 0.002375 -0.014165 -0.000102 Rot= 0.999992 0.004052 -0.000189 -0.000399 Ang= 0.47 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2776. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3401 498. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2776. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3346 2935. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99535025 A.U. after 12 cycles NFock= 12 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 -0.000106084 -0.000522111 -0.000425216 2 9 -0.000231475 -0.000089823 0.000197818 3 9 0.000290107 0.000096085 0.000002902 4 8 -0.000800470 -0.000642886 -0.000152635 5 7 0.000781309 0.002517334 0.001556150 6 7 0.001961056 -0.000152391 -0.000783750 7 7 0.001165624 -0.000426520 -0.000141530 8 7 -0.000065932 -0.000321465 0.000895176 9 7 0.001254990 0.000522449 -0.000571001 10 6 0.002397129 -0.001298065 -0.000303556 11 6 -0.000736487 -0.001036182 0.000984900 12 6 -0.000352245 -0.001293069 -0.001205913 13 6 -0.000874818 0.000522366 -0.000799441 14 6 -0.000623957 -0.002270255 -0.000354867 15 6 -0.001637231 0.003394821 0.000824970 16 6 0.000042937 -0.000154955 -0.000020826 17 6 0.000116674 -0.000017694 0.000728485 18 6 -0.000074388 -0.000347272 0.000369146 19 6 0.000757190 -0.000056669 0.000996709 20 6 0.000217792 0.000108091 -0.000168384 21 6 -0.000400523 0.000964841 -0.001476865 22 6 -0.000080696 0.000824649 -0.000648045 23 6 -0.000670017 0.000108433 -0.001117584 24 6 0.000075609 0.000040711 0.000574834 25 6 -0.000868370 -0.000717699 0.001617677 26 6 0.000250380 -0.000382978 -0.000426665 27 6 0.000261698 0.000892468 -0.000460500 28 6 -0.000287154 0.000573870 -0.000542038 29 6 0.000908645 -0.000569764 0.000564404 30 6 0.000812279 0.000524781 -0.000666506 31 6 -0.003258428 -0.001270318 0.001592556 32 1 0.000200377 -0.000041582 -0.000247425 33 1 0.000206734 -0.000368496 -0.000753048 34 1 -0.000569371 0.000542649 0.000251719 35 1 0.000011777 0.000069793 0.000229426 36 1 0.000254857 -0.000285126 -0.000038579 37 1 -0.000039316 -0.000075979 -0.000192826 38 1 -0.000348251 0.000385854 -0.000110549 39 1 0.000321454 0.000208012 -0.000150552 40 1 -0.000043553 -0.000020735 0.000018893 41 1 -0.000033739 0.000030275 -0.000065918 42 1 0.000030081 0.000301072 -0.000065985 43 1 -0.000017466 0.000133828 -0.000172989 44 1 0.000017279 -0.000248909 0.000297794 45 1 -0.000166769 -0.000004148 0.000291980 46 1 0.000071169 -0.000162493 -0.000033423 47 1 -0.000065508 0.000050548 0.000084532 48 1 -0.000054897 -0.000035346 0.000016544 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394821 RMS 0.000795463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007591092 RMS 0.001078038 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 -- RFO/linear search Update second derivatives using D2CorX and points 123 43 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 Use linear search instead of GDIIS. Eigenvalues --- 0.00017 0.00321 0.00500 0.00541 0.00811 Eigenvalues --- 0.00896 0.01186 0.01220 0.01494 0.01674 Eigenvalues --- 0.01783 0.01865 0.02003 0.02101 0.02105 Eigenvalues --- 0.02150 0.02164 0.02183 0.02202 0.02206 Eigenvalues --- 0.02211 0.02218 0.02227 0.02249 0.02263 Eigenvalues --- 0.02274 0.02286 0.02303 0.02321 0.02474 Eigenvalues --- 0.02512 0.02668 0.03094 0.03665 0.03926 Eigenvalues --- 0.05067 0.05248 0.05448 0.05530 0.05609 Eigenvalues --- 0.05700 0.05963 0.06303 0.06535 0.06851 Eigenvalues --- 0.07699 0.08203 0.08428 0.09186 0.12182 Eigenvalues --- 0.14611 0.15166 0.15479 0.15938 0.15984 Eigenvalues --- 0.15998 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16039 0.16105 0.16160 0.16462 0.16950 Eigenvalues --- 0.17637 0.19493 0.21815 0.22097 0.22260 Eigenvalues --- 0.22865 0.23161 0.23287 0.24002 0.24089 Eigenvalues --- 0.24674 0.24680 0.24869 0.25008 0.25244 Eigenvalues --- 0.25771 0.25903 0.26303 0.27119 0.27752 Eigenvalues --- 0.28844 0.29581 0.30418 0.31281 0.31973 Eigenvalues --- 0.32737 0.33566 0.34503 0.34514 0.34574 Eigenvalues --- 0.34616 0.34769 0.34874 0.35076 0.35278 Eigenvalues --- 0.35457 0.35491 0.35580 0.35615 0.35672 Eigenvalues --- 0.35761 0.35967 0.36056 0.36096 0.36381 Eigenvalues --- 0.36969 0.40781 0.41811 0.42625 0.42846 Eigenvalues --- 0.43178 0.43797 0.44307 0.46046 0.46382 Eigenvalues --- 0.46709 0.46899 0.47583 0.47828 0.47987 Eigenvalues --- 0.48308 0.48996 0.49938 0.50472 0.52203 Eigenvalues --- 0.52541 0.53720 0.55399 0.56417 0.61448 Eigenvalues --- 0.64075 0.66487 1.29283 RFO step: Lambda=-1.26195875D-03 EMin= 1.71619020D-04 Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.841 Iteration 1 RMS(Cart)= 0.07424487 RMS(Int)= 0.00110258 Iteration 2 RMS(Cart)= 0.00395392 RMS(Int)= 0.00002301 Iteration 3 RMS(Cart)= 0.00000532 RMS(Int)= 0.00002296 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29883 -0.00055 0.00000 -0.00096 -0.00096 3.29787 R2 3.24411 -0.00041 0.00000 -0.00175 -0.00175 3.24236 R3 2.55575 0.00013 0.00000 -0.00028 -0.00028 2.55547 R4 2.53521 -0.00029 0.00000 -0.00077 -0.00077 2.53444 R5 2.65913 -0.00045 0.00000 -0.00068 -0.00068 2.65845 R6 1.83770 0.00046 0.00000 0.00001 0.00001 1.83771 R7 2.55889 -0.00096 0.00000 -0.00101 -0.00100 2.55788 R8 2.74127 0.00064 0.00000 -0.00153 -0.00153 2.73974 R9 2.53279 0.00034 0.00000 0.00032 0.00032 2.53312 R10 2.44866 0.00217 0.00000 0.00258 0.00258 2.45124 R11 2.60598 0.00014 0.00000 0.00037 0.00037 2.60635 R12 2.49652 0.00066 0.00000 0.00122 0.00122 2.49775 R13 2.50412 -0.00192 0.00000 -0.00240 -0.00240 2.50172 R14 2.56208 -0.00061 0.00000 -0.00071 -0.00071 2.56138 R15 2.19084 0.00147 0.00000 0.00101 0.00101 2.19185 R16 2.94340 -0.00035 0.00000 0.00125 0.00125 2.94465 R17 2.92590 0.00135 0.00000 0.00107 0.00107 2.92697 R18 2.90434 0.00007 0.00000 -0.00139 -0.00139 2.90295 R19 2.89368 0.00185 0.00000 0.00141 0.00141 2.89509 R20 2.84767 0.00003 0.00000 0.00094 0.00094 2.84861 R21 2.06686 -0.00027 0.00000 -0.00057 -0.00057 2.06630 R22 2.06290 0.00000 0.00000 0.00001 0.00001 2.06291 R23 2.05691 0.00022 0.00000 0.00084 0.00084 2.05775 R24 2.63399 0.00006 0.00000 0.00006 0.00006 2.63405 R25 2.63707 -0.00057 0.00000 -0.00101 -0.00101 2.63607 R26 2.06052 -0.00013 0.00000 0.00024 0.00024 2.06076 R27 2.06479 -0.00018 0.00000 -0.00012 -0.00012 2.06467 R28 2.06486 -0.00000 0.00000 -0.00031 -0.00031 2.06455 R29 2.61587 -0.00018 0.00000 -0.00062 -0.00062 2.61525 R30 2.62818 -0.00028 0.00000 -0.00010 -0.00010 2.62808 R31 2.04601 0.00037 0.00000 0.00045 0.00045 2.04646 R32 2.58557 -0.00094 0.00000 -0.00112 -0.00112 2.58446 R33 2.78913 -0.00030 0.00000 -0.00039 -0.00039 2.78874 R34 2.61610 0.00127 0.00000 0.00250 0.00250 2.61860 R35 2.04535 0.00005 0.00000 0.00013 0.00013 2.04549 R36 2.61748 -0.00006 0.00000 -0.00022 -0.00022 2.61726 R37 2.04661 0.00008 0.00000 0.00015 0.00015 2.04676 R38 2.04182 -0.00018 0.00000 -0.00025 -0.00025 2.04157 R39 2.04121 -0.00015 0.00000 -0.00044 -0.00044 2.04077 R40 2.64664 -0.00035 0.00000 -0.00005 -0.00005 2.64660 R41 2.64540 0.00039 0.00000 0.00060 0.00060 2.64600 R42 2.04248 -0.00039 0.00000 -0.00067 -0.00067 2.04181 R43 2.61959 -0.00056 0.00000 -0.00110 -0.00110 2.61849 R44 2.04870 0.00026 0.00000 0.00022 0.00022 2.04893 R45 2.61946 -0.00030 0.00000 -0.00036 -0.00036 2.61910 R46 2.04772 -0.00008 0.00000 -0.00022 -0.00022 2.04750 R47 2.64675 -0.00082 0.00000 -0.00109 -0.00109 2.64566 R48 2.04845 -0.00003 0.00000 -0.00004 -0.00004 2.04841 R49 2.64673 -0.00103 0.00000 -0.00194 -0.00195 2.64478 R50 2.04868 -0.00003 0.00000 -0.00007 -0.00007 2.04861 R51 2.71841 -0.00237 0.00000 -0.00519 -0.00519 2.71323 A1 1.56208 -0.00001 0.00000 -0.00007 -0.00009 1.56199 A2 1.87643 -0.00018 0.00000 -0.00124 -0.00124 1.87519 A3 2.09588 0.00087 0.00000 0.00139 0.00139 2.09727 A4 1.90958 0.00020 0.00000 0.00118 0.00118 1.91076 A5 2.27032 -0.00106 0.00000 -0.00215 -0.00215 2.26817 A6 1.95438 -0.00075 0.00000 -0.00176 -0.00177 1.95262 A7 1.79589 -0.00134 0.00000 -0.00308 -0.00308 1.79282 A8 1.79336 -0.00094 0.00000 -0.00178 -0.00178 1.79157 A9 1.86946 0.00130 0.00000 0.00512 0.00509 1.87455 A10 1.90110 0.00127 0.00000 0.00050 0.00049 1.90160 A11 1.93590 -0.00221 0.00000 -0.00554 -0.00558 1.93032 A12 1.94745 -0.00481 0.00000 -0.01857 -0.01858 1.92887 A13 1.89569 0.00255 0.00000 0.01244 0.01247 1.90816 A14 1.91414 0.00178 0.00000 0.00574 0.00580 1.91994 A15 1.92980 0.00393 0.00000 0.01269 0.01278 1.94259 A16 1.99028 -0.00582 0.00000 -0.02439 -0.02448 1.96580 A17 1.85646 0.00048 0.00000 -0.00028 -0.00037 1.85608 A18 1.90925 0.00214 0.00000 0.01377 0.01387 1.92312 A19 1.90102 -0.00183 0.00000 -0.00244 -0.00246 1.89856 A20 1.87383 0.00100 0.00000 0.00036 0.00025 1.87409 A21 1.90915 0.00759 0.00000 0.01902 0.01903 1.92817 A22 1.90151 -0.00188 0.00000 -0.00387 -0.00382 1.89769 A23 1.88676 -0.00301 0.00000 -0.00724 -0.00730 1.87945 A24 1.91422 -0.00271 0.00000 -0.01143 -0.01142 1.90280 A25 1.94683 -0.00132 0.00000 0.00148 0.00148 1.94831 A26 1.90469 0.00130 0.00000 0.00198 0.00195 1.90664 A27 2.14244 0.00150 0.00000 0.00188 0.00188 2.14431 A28 2.11082 -0.00195 0.00000 -0.00316 -0.00316 2.10765 A29 2.02993 0.00046 0.00000 0.00128 0.00128 2.03121 A30 1.92680 -0.00039 0.00000 -0.00091 -0.00091 1.92589 A31 1.92886 0.00046 0.00000 -0.00017 -0.00017 1.92869 A32 1.91739 0.00025 0.00000 0.00089 0.00089 1.91828 A33 1.90002 0.00001 0.00000 0.00015 0.00015 1.90017 A34 1.89796 -0.00002 0.00000 0.00004 0.00004 1.89800 A35 1.89214 -0.00032 0.00000 0.00001 0.00001 1.89215 A36 1.98520 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0.00024 0.00024 2.07765 A74 2.09725 0.00019 0.00000 0.00063 0.00063 2.09787 A75 2.08834 0.00004 0.00000 0.00015 0.00015 2.08849 A76 2.09968 -0.00010 0.00000 -0.00051 -0.00050 2.09917 A77 2.09515 0.00006 0.00000 0.00035 0.00035 2.09550 A78 2.08738 0.00008 0.00000 0.00074 0.00074 2.08812 A79 2.10081 -0.00010 0.00000 -0.00076 -0.00076 2.10006 A80 2.09499 0.00002 0.00000 0.00001 0.00002 2.09500 A81 2.09714 0.00034 0.00000 0.00014 0.00013 2.09727 A82 2.09286 -0.00026 0.00000 -0.00034 -0.00034 2.09252 A83 2.09318 -0.00007 0.00000 0.00021 0.00021 2.09339 A84 3.14126 0.00005 0.00000 0.00023 0.00023 3.14149 A85 3.14505 -0.00022 0.00000 -0.00337 -0.00337 3.14168 D1 -0.00765 0.00055 0.00000 0.01203 0.01203 0.00438 D2 3.10747 0.00088 0.00000 0.02601 0.02595 3.13342 D3 0.00545 -0.00041 0.00000 -0.00882 -0.00883 -0.00338 D4 3.12880 -0.00025 0.00000 -0.00534 -0.00534 3.12346 D5 -2.85638 0.00216 0.00000 0.01070 0.01071 -2.84568 D6 -0.74760 -0.00212 0.00000 -0.00828 -0.00830 -0.75590 D7 1.36076 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-0.00085 3.13569 D26 0.01160 0.00009 0.00000 0.00230 0.00230 0.01390 D27 -3.13083 -0.00017 0.00000 -0.00269 -0.00269 -3.13352 D28 -0.00710 -0.00008 0.00000 -0.00108 -0.00108 -0.00817 D29 3.13949 -0.00001 0.00000 -0.00076 -0.00076 3.13874 D30 -0.91959 -0.00026 0.00000 -0.00089 -0.00087 -0.92046 D31 1.24037 0.00132 0.00000 0.00909 0.00901 1.24938 D32 -2.98100 -0.00045 0.00000 -0.00459 -0.00459 -2.98559 D33 -2.99871 0.00013 0.00000 0.00595 0.00596 -2.99275 D34 -0.83876 0.00171 0.00000 0.01593 0.01585 -0.82290 D35 1.22306 -0.00006 0.00000 0.00225 0.00225 1.22531 D36 1.17240 -0.00075 0.00000 0.00224 0.00232 1.17472 D37 -2.95083 0.00083 0.00000 0.01223 0.01221 -2.93862 D38 -0.88902 -0.00094 0.00000 -0.00145 -0.00139 -0.89041 D39 1.22945 -0.00001 0.00000 0.00076 0.00070 1.23015 D40 -0.85506 -0.00070 0.00000 0.00083 0.00083 -0.85423 D41 -2.96731 0.00037 0.00000 0.00509 0.00509 -2.96222 D42 -2.99350 -0.00049 0.00000 -0.00375 -0.00377 -2.99727 D43 1.20517 -0.00117 0.00000 -0.00368 -0.00364 1.20154 D44 -0.90707 -0.00011 0.00000 0.00059 0.00062 -0.90645 D45 -0.89221 0.00079 0.00000 0.00369 0.00365 -0.88856 D46 -2.97672 0.00011 0.00000 0.00376 0.00378 -2.97293 D47 1.19422 0.00117 0.00000 0.00803 0.00804 1.20226 D48 -3.07562 0.00002 0.00000 0.00382 0.00381 -3.07181 D49 0.06297 -0.00007 0.00000 0.00099 0.00098 0.06394 D50 1.15747 -0.00184 0.00000 -0.00675 -0.00671 1.15076 D51 -1.98712 -0.00192 0.00000 -0.00958 -0.00954 -1.99667 D52 -0.97499 0.00135 0.00000 0.00465 0.00463 -0.97036 D53 2.16360 0.00127 0.00000 0.00182 0.00180 2.16540 D54 1.12584 -0.00158 0.00000 -0.00590 -0.00585 1.11999 D55 -0.97717 -0.00164 0.00000 -0.00538 -0.00533 -0.98250 D56 -3.06430 -0.00169 0.00000 -0.00585 -0.00581 -3.07011 D57 -1.08009 0.00153 0.00000 0.00639 0.00634 -1.07375 D58 3.10009 0.00148 0.00000 0.00690 0.00686 3.10695 D59 1.01295 0.00143 0.00000 0.00643 0.00638 1.01934 D60 -3.12336 0.00017 0.00000 -0.00044 -0.00043 -3.12380 D61 1.05682 0.00011 0.00000 0.00008 0.00008 1.05690 D62 -1.03032 0.00006 0.00000 -0.00039 -0.00039 -1.03071 D63 1.95745 -0.00181 0.00000 -0.02189 -0.02183 1.93562 D64 -1.21360 -0.00148 0.00000 -0.00647 -0.00641 -1.22000 D65 -2.15473 0.00079 0.00000 -0.01227 -0.01232 -2.16705 D66 0.95741 0.00111 0.00000 0.00316 0.00311 0.96052 D67 -0.09440 0.00033 0.00000 -0.00750 -0.00751 -0.10191 D68 3.01775 0.00066 0.00000 0.00792 0.00791 3.02566 D69 -0.00153 -0.00006 0.00000 -0.00245 -0.00245 -0.00399 D70 3.13494 -0.00008 0.00000 -0.00333 -0.00333 3.13161 D71 -3.14025 0.00002 0.00000 0.00027 0.00027 -3.13998 D72 -0.00377 -0.00000 0.00000 -0.00061 -0.00061 -0.00438 D73 -3.13735 0.00010 0.00000 0.00374 0.00373 -3.13362 D74 0.01355 0.00000 0.00000 0.00222 0.00221 0.01576 D75 0.00142 0.00003 0.00000 0.00108 0.00108 0.00250 D76 -3.13086 -0.00007 0.00000 -0.00044 -0.00044 -3.13130 D77 3.13984 -0.00004 0.00000 -0.00116 -0.00116 3.13867 D78 -0.00122 -0.00001 0.00000 -0.00034 -0.00034 -0.00156 D79 0.00326 -0.00003 0.00000 -0.00031 -0.00031 0.00295 D80 -3.13780 0.00001 0.00000 0.00052 0.00052 -3.13729 D81 0.00125 -0.00002 0.00000 -0.00063 -0.00063 0.00062 D82 -3.13920 -0.00005 0.00000 -0.00128 -0.00128 -3.14048 D83 3.13337 0.00007 0.00000 0.00093 0.00092 3.13429 D84 -0.00708 0.00005 0.00000 0.00027 0.00027 -0.00681 D85 -0.00258 0.00023 0.00000 0.00451 0.00452 0.00194 D86 -3.12404 0.00005 0.00000 0.00067 0.00067 -3.12337 D87 3.13332 0.00004 0.00000 -0.00252 -0.00251 3.13082 D88 0.01186 -0.00014 0.00000 -0.00636 -0.00636 0.00550 D89 -2.88609 -0.00025 0.00000 -0.03163 -0.03164 -2.91773 D90 0.25379 -0.00017 0.00000 -0.02886 -0.02887 0.22493 D91 0.26138 -0.00006 0.00000 -0.02435 -0.02434 0.23704 D92 -2.88192 0.00002 0.00000 -0.02158 -0.02158 -2.90350 D93 3.14057 0.00004 0.00000 0.00111 0.00111 -3.14150 D94 -0.00031 0.00003 0.00000 0.00081 0.00081 0.00050 D95 -0.00156 0.00001 0.00000 0.00028 0.00028 -0.00128 D96 3.14075 -0.00001 0.00000 -0.00002 -0.00002 3.14073 D97 3.14047 -0.00002 0.00000 -0.00067 -0.00067 3.13980 D98 -0.00184 -0.00000 0.00000 -0.00037 -0.00036 -0.00221 D99 -0.00225 0.00001 0.00000 -0.00002 -0.00003 -0.00228 D100 3.13862 0.00003 0.00000 0.00028 0.00028 3.13890 D101 -3.13912 0.00020 0.00000 0.00704 0.00703 -3.13208 D102 0.02457 -0.00003 0.00000 -0.00030 -0.00030 0.02426 D103 0.00418 0.00012 0.00000 0.00427 0.00427 0.00846 D104 -3.11532 -0.00012 0.00000 -0.00306 -0.00306 -3.11838 D105 3.13418 -0.00001 0.00000 -0.00121 -0.00121 3.13297 D106 -0.00012 -0.00016 0.00000 -0.00507 -0.00507 -0.00519 D107 -0.00908 0.00007 0.00000 0.00149 0.00148 -0.00759 D108 3.13981 -0.00008 0.00000 -0.00238 -0.00238 3.13743 D109 0.00202 -0.00019 0.00000 -0.00595 -0.00595 -0.00394 D110 -3.13302 -0.00016 0.00000 -0.00580 -0.00580 -3.13882 D111 3.12187 0.00004 0.00000 0.00127 0.00127 3.12314 D112 -0.01317 0.00007 0.00000 0.00142 0.00142 -0.01175 D113 0.00766 -0.00018 0.00000 -0.00544 -0.00544 0.00222 D114 -3.13501 -0.00008 0.00000 -0.00287 -0.00287 -3.13787 D115 -3.14131 -0.00003 0.00000 -0.00153 -0.00153 3.14034 D116 -0.00079 0.00007 0.00000 0.00104 0.00104 0.00025 D117 -0.00349 0.00008 0.00000 0.00193 0.00193 -0.00156 D118 -3.14080 0.00006 0.00000 0.00075 0.00076 -3.14005 D119 3.13156 0.00004 0.00000 0.00177 0.00177 3.13333 D120 -0.00575 0.00002 0.00000 0.00060 0.00060 -0.00515 D121 -0.00131 0.00011 0.00000 0.00372 0.00373 0.00241 D122 3.13600 0.00013 0.00000 0.00490 0.00490 3.14090 D123 3.14135 0.00001 0.00000 0.00117 0.00116 -3.14067 D124 -0.00453 0.00002 0.00000 0.00234 0.00234 -0.00219 Item Value Threshold Converged? Maximum Force 0.007591 0.000002 NO RMS Force 0.001078 0.000001 NO Maximum Displacement 0.359987 0.000006 NO RMS Displacement 0.077235 0.000004 NO Predicted change in Energy=-3.283113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.769449 -1.706416 2.600413 2 9 0 -3.547697 -0.995698 1.770699 3 9 0 -6.985710 -0.976842 -1.399311 4 8 0 -0.813214 0.249847 -1.257830 5 7 0 -2.134301 2.026463 0.696896 6 7 0 1.558751 -1.043333 0.257233 7 7 0 -1.862041 2.730937 -0.426381 8 7 0 -3.685281 3.567242 0.602438 9 7 0 8.637723 0.975300 -1.678882 10 6 0 -1.513524 -0.210968 -0.128108 11 6 0 -0.875133 -1.568192 0.294397 12 6 0 -1.375280 0.831353 1.009215 13 6 0 -2.996665 -0.429207 -0.463509 14 6 0 -0.812263 -2.544592 -0.884484 15 6 0 0.493032 -1.400681 0.904625 16 6 0 -3.940360 -0.805920 0.490657 17 6 0 -3.468190 -0.248160 -1.763803 18 6 0 2.664656 -0.986502 1.079421 19 6 0 -5.282138 -0.996075 0.210059 20 6 0 -4.805957 -0.428515 -2.098410 21 6 0 -3.226740 2.531264 1.287326 22 6 0 2.425568 -1.312492 2.385940 23 6 0 -5.690597 -0.799457 -1.099396 24 6 0 3.959583 -0.578494 0.501064 25 6 0 -2.819241 3.642349 -0.437515 26 6 0 5.161119 -0.750960 1.199647 27 6 0 3.992048 -0.003873 -0.775385 28 6 0 6.366405 -0.351421 0.644962 29 6 0 5.191485 0.398811 -1.341163 30 6 0 6.384515 0.226886 -0.629906 31 6 0 7.630833 0.640930 -1.210181 32 1 0 -1.527219 -1.988317 1.065034 33 1 0 -0.323393 1.102464 1.117460 34 1 0 -1.745099 0.442840 1.956856 35 1 0 -0.152707 -2.158070 -1.662165 36 1 0 -1.807512 -2.696956 -1.308739 37 1 0 -0.429234 -3.510642 -0.547411 38 1 0 -1.014479 1.195796 -1.359685 39 1 0 -2.755850 0.035250 -2.528662 40 1 0 -5.978358 -1.285208 0.986799 41 1 0 -5.159343 -0.285763 -3.112234 42 1 0 -3.639391 2.122403 2.198212 43 1 0 3.112875 -1.329240 3.218754 44 1 0 -2.887280 4.384518 -1.219815 45 1 0 5.164502 -1.213098 2.180464 46 1 0 3.062965 0.126009 -1.317496 47 1 0 7.292240 -0.490819 1.191213 48 1 0 5.208045 0.846066 -2.328539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453234 0.000000 3 F 8.756287 4.676458 0.000000 4 O 4.606281 4.266236 6.294799 0.000000 5 N 5.097993 3.504882 6.078659 2.953404 0.000000 6 N 2.559916 5.326223 8.703814 3.097410 4.822405 7 N 5.981332 4.642888 6.398923 2.819070 1.353574 8 N 7.186654 4.712132 5.962259 4.765971 2.188255 9 N 9.349530 12.816743 15.747403 9.488086 11.080874 10 C 3.859165 2.891216 5.669863 1.406789 2.464162 11 C 2.835747 3.106415 6.368477 2.391340 3.830021 12 C 3.684025 2.938940 6.367692 2.406982 1.449809 13 C 5.020208 2.369859 4.133777 2.420644 2.849654 14 C 3.917761 4.114810 6.390175 2.819268 5.014288 15 C 1.745158 4.152299 7.837050 3.017737 4.323350 16 C 5.238727 1.352297 3.588224 3.735090 3.365528 17 C 6.255435 3.613563 3.610648 2.748257 3.606690 18 C 2.534463 6.250702 9.963623 4.368854 5.679285 19 C 6.545234 2.333214 2.343629 4.866036 4.391085 20 C 7.402507 4.107910 2.353875 4.136272 4.580218 21 C 5.970900 3.574370 5.801265 4.184231 1.340468 22 C 1.715782 6.013216 10.149529 5.119343 5.898635 23 C 7.499556 3.587196 1.341169 4.991493 4.884642 24 C 3.982014 7.625305 11.116184 5.153586 6.630202 25 C 7.121586 5.188288 6.294557 4.025684 2.089764 26 C 4.707633 8.730949 12.423811 6.537084 7.822403 27 C 4.967878 8.019602 11.038439 4.836080 6.619821 28 C 6.081588 9.998589 13.522174 7.451783 8.827176 29 C 6.286684 9.380918 12.254790 6.007124 7.776251 30 C 6.760295 10.291085 13.446333 7.225103 8.807333 31 C 8.192024 11.684337 14.707015 8.453233 10.045620 32 H 2.776966 2.359149 6.073813 3.303768 4.077074 33 H 3.359057 3.901940 7.419173 2.570776 2.076063 34 H 3.369929 2.313743 6.383053 3.352591 2.060786 35 H 4.384511 4.966047 6.939332 2.529391 5.196365 36 H 4.785746 3.924979 5.457173 3.110445 5.141989 37 H 3.821108 4.628541 7.080485 3.846221 5.925799 38 H 5.223754 4.584663 6.354332 0.972472 2.484660 39 H 6.462858 4.491589 4.493493 2.331287 3.841285 40 H 6.950831 2.570297 2.608327 5.837248 5.082123 41 H 8.354828 5.190804 2.597559 4.755474 5.385790 42 H 5.853160 3.148607 5.809074 4.841278 2.128015 43 H 2.452806 6.824319 11.110001 6.160154 6.719626 44 H 8.066305 6.190803 6.750817 4.625873 3.130684 45 H 4.442546 8.724539 12.668792 7.049480 8.122085 46 H 4.895713 7.382142 10.109344 3.878615 5.889064 47 H 6.783091 10.867149 14.519190 8.499693 9.769377 48 H 7.107100 9.841690 12.364228 6.144709 8.028489 6 7 8 9 10 6 N 0.000000 7 N 5.139481 0.000000 8 N 6.991169 2.254347 0.000000 9 N 7.611522 10.718958 12.797618 0.000000 10 C 3.206274 2.977455 4.418722 10.337308 0.000000 11 C 2.490110 4.469454 5.862125 10.042789 1.558240 12 C 3.562087 2.430287 3.603702 10.368549 1.548886 13 C 4.652788 3.357866 4.193095 11.781713 1.536174 14 C 3.029687 5.398435 6.915177 10.115481 2.551405 15 C 1.297140 4.938443 6.498452 8.868810 2.551122 16 C 5.509181 4.203538 4.382021 12.887507 2.574175 17 C 5.476041 3.639153 4.494832 12.167876 2.549039 18 C 1.379220 6.047956 7.828525 6.865452 4.417778 19 C 6.841215 5.098308 4.850544 14.185096 3.864351 20 C 6.814438 4.630816 4.951421 13.523285 3.843115 21 C 6.061333 2.199788 1.323852 12.328216 3.529646 22 C 2.314133 6.530089 8.020920 7.768374 4.801066 23 C 7.379225 5.251140 5.097606 14.449440 4.328701 24 C 2.457544 6.760458 8.697203 5.389938 5.521398 25 C 6.450202 1.321751 1.355421 11.828616 4.080279 26 C 3.735061 8.005770 9.862166 4.832461 6.826813 27 C 2.840372 6.470807 8.578615 4.832948 5.547358 28 C 4.872639 8.851894 10.788611 3.509890 7.919005 29 C 4.222725 7.485176 9.623591 3.510406 6.841087 30 C 5.068379 8.620752 10.680704 2.595654 7.926066 31 C 6.469948 9.751775 11.828073 1.159876 9.247479 32 H 3.326973 4.960624 5.977915 10.937923 2.140735 33 H 2.981091 2.720810 4.200318 9.388147 2.166323 34 H 4.001606 3.305886 3.919266 11.013859 2.197309 35 H 2.802823 5.324601 7.098360 9.332200 2.827784 36 H 4.064291 5.499414 6.813134 11.078150 2.767752 37 H 3.269120 6.405069 7.875306 10.179077 3.498478 38 H 3.774869 1.986473 4.075152 9.659996 1.935151 39 H 5.247888 3.533441 4.810675 11.463827 2.714158 40 H 7.576198 5.922041 5.380726 15.028159 4.725648 41 H 7.553808 5.214067 5.551333 13.928525 4.711963 42 H 6.388267 3.227658 2.153175 12.925758 3.921185 43 H 3.356732 7.383890 8.776991 7.734448 5.818555 44 H 7.170107 2.101186 2.150662 12.027436 4.919098 45 H 4.090120 8.468965 10.181379 5.634439 7.136512 46 H 2.471799 5.642288 7.814541 5.650649 4.740511 47 H 5.835279 9.838555 11.718382 3.492460 8.908445 48 H 4.855244 7.560228 9.751239 3.493057 7.151133 11 12 13 14 15 11 C 0.000000 12 C 2.553219 0.000000 13 C 2.524402 2.527216 0.000000 14 C 1.532014 3.911532 3.069801 0.000000 15 C 1.507419 2.912646 3.872149 2.492637 0.000000 16 C 3.164680 3.086941 1.393882 3.833925 4.492224 17 C 3.564073 3.638029 1.394947 3.619496 4.913257 18 C 3.672156 4.430644 5.894215 4.286436 2.217668 19 C 4.444787 4.386535 2.449167 4.855483 5.830842 20 C 4.740861 4.797306 2.438532 4.679849 6.167869 21 C 4.829234 2.528823 3.447136 6.025841 5.426173 22 C 3.915937 4.575793 6.188712 4.764168 2.436548 23 C 5.071716 5.072252 2.792616 5.185539 6.528004 24 C 4.939301 5.541358 7.024391 5.343763 3.585503 25 C 5.609366 3.475593 4.075503 6.519660 6.180990 26 C 6.158221 6.727889 8.331810 6.575866 4.722310 27 C 5.223119 5.717570 7.008587 5.435859 4.125121 28 C 7.351415 7.839982 9.428777 7.660449 5.972008 29 C 6.583920 6.988116 8.276575 6.702027 5.509736 30 C 7.535192 7.954025 9.405566 7.716185 6.301851 31 C 8.916021 9.277502 10.707307 9.029922 7.719377 32 H 1.093437 2.824312 2.631832 2.149703 2.110086 33 H 2.848553 1.091643 3.462927 4.189008 2.641512 34 H 2.750430 1.088913 2.860953 4.227072 3.084638 35 H 2.167485 4.191373 3.537491 1.090505 2.753004 36 H 2.171056 4.243666 2.696513 1.092579 3.445550 37 H 2.163465 4.708610 4.011731 1.092513 2.722300 38 H 3.224133 2.423775 2.715295 3.775871 3.760503 39 H 3.752037 3.880248 2.130391 3.624422 4.940100 40 H 5.157752 5.066425 3.424415 5.637045 6.472942 41 H 5.621763 5.705561 3.422499 5.381661 7.023357 42 H 4.988599 2.864738 3.742802 6.267096 5.582330 43 H 4.951077 5.449197 7.189965 5.806922 3.496265 44 H 6.463461 4.458666 4.874004 7.240905 7.029103 45 H 6.337234 6.951284 8.614507 6.847519 4.846193 46 H 4.580079 5.060544 6.144645 4.726203 3.724669 47 H 8.286796 8.769672 10.421298 8.614492 6.865800 48 H 7.050779 7.381123 8.510107 7.058751 6.142684 16 17 18 19 20 16 C 0.000000 17 C 2.369943 0.000000 18 C 6.633664 6.800064 0.000000 19 C 1.383930 2.783148 7.994212 0.000000 20 C 2.755896 1.390722 8.137568 2.424438 0.000000 21 C 3.504387 4.134354 6.864870 4.222237 4.766280 22 C 6.661363 7.286258 1.367635 8.015193 8.554868 23 C 2.364664 2.384210 8.636694 1.385701 1.384997 24 C 7.903223 7.772423 1.475738 9.255727 9.144094 25 C 4.680332 4.161278 7.334881 5.291520 4.824681 26 C 9.129218 9.137824 2.510431 10.492902 10.503511 27 C 8.072747 7.529396 2.483512 9.379024 8.907054 28 C 10.317936 10.125813 3.780876 11.674472 11.504508 29 C 9.391354 8.694088 3.763400 10.679362 10.060155 30 C 10.436733 9.929108 4.269831 11.760611 11.305428 31 C 11.784682 11.148331 5.705587 13.093574 12.514248 32 H 2.747949 3.846795 4.309949 3.976801 4.815650 33 H 4.137302 4.473881 3.646048 5.460439 5.725303 34 H 2.920328 4.158104 4.717928 4.199098 5.154929 35 H 4.561718 3.827599 4.102000 5.582698 4.983413 36 H 3.370888 2.993582 5.350631 4.156052 3.841884 37 H 4.552046 4.621543 4.311615 5.517925 5.573223 38 H 3.998927 2.875590 4.924195 5.047901 4.190394 39 H 3.350659 1.082940 6.591216 3.866051 2.145491 40 H 2.151582 3.865516 8.648670 1.082425 3.409833 41 H 3.838920 2.163256 8.903705 3.399595 1.083097 42 H 3.403146 4.620221 7.117442 4.046761 5.131181 43 H 7.580535 8.324964 2.212491 8.924096 9.580785 44 H 5.565550 4.700541 8.059673 6.060583 5.255334 45 H 9.269292 9.540007 2.740962 10.633057 10.878161 46 H 7.292768 6.557071 2.672366 8.557642 7.926995 47 H 11.258835 11.161445 4.655398 12.622715 12.537618 48 H 9.714435 8.763180 4.630477 10.949060 10.097413 21 22 23 24 25 21 C 0.000000 22 C 6.923149 0.000000 23 C 4.781289 8.847762 0.000000 24 C 7.869691 2.538644 9.784491 0.000000 25 C 2.091803 7.747926 5.330329 8.040453 0.000000 26 C 9.007600 3.034114 11.092686 1.400518 9.255679 27 C 7.924178 3.763020 9.720676 1.400202 7.733223 28 C 10.037477 4.414165 12.190768 2.421789 10.074624 29 C 9.073192 4.946731 10.950525 2.422087 8.689582 30 C 10.067877 5.209441 12.127741 2.794284 9.818936 31 C 11.300345 6.621384 13.399532 4.230063 10.899980 32 H 4.833673 4.222092 4.840646 5.693037 5.969202 33 H 3.240331 3.872705 6.110534 4.642138 3.885642 34 H 2.646704 4.545301 5.143047 5.975437 4.138073 35 H 6.335537 4.873363 5.729813 4.907704 6.500387 36 H 6.007332 5.786740 4.326970 6.404893 6.478380 37 H 6.906296 4.646107 5.944506 5.381311 7.542512 38 H 3.699221 5.670550 5.090664 5.599266 3.176977 39 H 4.584057 7.267518 3.369314 7.392764 4.169901 40 H 4.714570 8.519643 2.161242 9.974871 6.024077 41 H 5.570163 9.424169 2.144208 9.813074 5.297194 42 H 1.080352 6.972622 4.859930 8.241332 3.151180 43 H 7.669721 1.079931 9.819786 2.943870 8.560081 44 H 3.136166 8.583923 5.894632 8.629742 1.080480 45 H 9.232057 2.748429 11.347324 2.162161 9.704088 46 H 7.220161 4.023804 8.805049 2.146487 6.909367 47 H 10.944914 5.078091 13.186970 3.404496 11.044359 48 H 9.330593 5.884544 11.090488 3.405096 8.708185 26 27 28 29 30 26 C 0.000000 27 C 2.413631 0.000000 28 C 1.385648 2.788503 0.000000 29 C 2.789015 1.385968 2.426516 0.000000 30 C 2.408349 2.407968 1.400021 1.399558 0.000000 31 C 3.720768 3.720964 2.454607 2.454831 1.435779 32 H 6.803164 6.147152 8.072496 7.525234 8.389010 33 H 5.789802 4.840442 6.862247 6.078967 6.986841 34 H 7.049423 6.370208 8.255205 7.680824 8.533967 35 H 6.197312 4.754571 7.147422 5.933049 7.034831 36 H 7.657723 6.416546 8.725331 7.653155 8.724619 37 H 6.474574 5.647755 7.588355 6.892484 7.771942 38 H 6.962618 5.181305 7.803201 6.256957 7.497764 39 H 8.786171 6.972061 9.666279 8.043784 9.337466 40 H 11.154312 10.205690 12.384748 11.533460 12.559489 41 H 11.194671 9.449248 12.122859 10.523544 11.818858 42 H 9.311408 8.461807 10.423451 9.668625 10.586308 43 H 2.933684 4.299149 4.262158 5.300907 5.285578 44 H 9.849043 8.171942 10.561117 9.009275 10.178412 45 H 1.084245 3.402046 2.131859 3.873091 3.385287 46 H 3.392246 1.083490 3.871938 2.146061 3.393472 47 H 2.146956 3.872452 1.083970 3.408451 2.157670 48 H 3.873085 2.147867 3.408443 1.084077 2.157039 31 32 33 34 35 31 C 0.000000 32 H 9.795890 0.000000 33 H 8.300641 3.317360 0.000000 34 H 9.898356 2.598720 1.777902 0.000000 35 H 8.283851 3.058712 4.287953 4.732627 0.000000 36 H 10.011671 2.493097 4.746014 4.530599 1.775862 37 H 9.090626 2.474475 4.905482 4.861366 1.774428 38 H 8.664389 4.034940 2.573433 3.478532 3.475998 39 H 10.487536 4.303371 4.511097 4.616017 3.512524 40 H 13.919296 4.507007 6.139762 4.674146 6.458878 41 H 12.963995 5.791423 6.572967 6.154965 5.538469 42 H 11.867175 4.758506 3.633750 2.543133 6.736611 43 H 6.626385 5.157845 4.704950 5.322834 5.930797 44 H 11.164463 6.905311 4.775798 5.189666 7.104859 45 H 4.584396 6.828198 6.050521 7.108778 6.628084 46 H 4.598052 5.587183 4.283678 5.825739 3.959338 47 H 2.676228 8.946579 7.780865 9.117643 8.145473 48 H 2.676323 8.056913 6.522074 8.177616 6.181145 36 37 38 39 40 36 H 0.000000 37 H 1.772388 0.000000 38 H 3.973036 4.811742 0.000000 39 H 3.138870 4.681010 2.397029 0.000000 40 H 4.965730 6.172450 6.025069 4.948396 0.000000 41 H 4.505687 6.273125 4.737757 2.494070 4.297876 42 H 6.235439 7.040934 4.517454 5.242154 4.306982 43 H 6.824885 5.611510 6.661303 8.326857 9.361307 44 H 7.163873 8.296245 3.700662 4.543841 6.824199 45 H 7.936332 6.633996 7.517661 9.298722 11.206845 46 H 5.629454 5.100364 4.215658 5.944221 9.436462 47 H 9.691351 8.471322 8.851741 10.727457 13.295924 48 H 7.925342 7.343857 6.307202 8.007565 11.860413 41 42 43 44 45 41 H 0.000000 42 H 6.025807 0.000000 43 H 10.468994 7.651695 0.000000 44 H 5.527662 4.167222 9.399456 0.000000 45 H 11.638488 9.414585 2.302327 10.379133 0.000000 46 H 8.425971 7.827346 4.764221 7.317776 4.294810 47 H 13.175873 11.284658 4.720271 11.541429 2.455111 48 H 10.458392 10.019861 6.316181 8.904167 4.957132 46 47 48 46 H 0.000000 47 H 4.955892 0.000000 48 H 2.478318 4.303462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833698 0.0626521 0.0595598 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.3759964138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.3338696820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.001957 0.011812 0.000233 Rot= 0.999994 -0.003350 0.000165 0.000323 Ang= -0.39 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3082 391. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3421 3144. Error on total polarization charges = 0.01033 SCF Done: E(RwB97XD) = -1794.99598503 A.U. after 12 cycles NFock= 12 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 -0.000022387 -0.000078063 -0.000080785 2 9 -0.000043556 -0.000021008 0.000026107 3 9 0.000046304 0.000016748 0.000000418 4 8 -0.000135126 -0.000078234 -0.000027358 5 7 0.000157231 0.000408111 0.000266960 6 7 0.000329496 -0.000014357 -0.000133183 7 7 0.000206489 -0.000089133 -0.000032812 8 7 -0.000004825 -0.000064272 0.000164893 9 7 0.000218756 0.000096304 -0.000098568 10 6 0.000398931 -0.000230768 -0.000069511 11 6 -0.000131737 -0.000169790 0.000196760 12 6 -0.000073152 -0.000248264 -0.000188845 13 6 -0.000145195 0.000091531 -0.000124553 14 6 -0.000110951 -0.000364808 -0.000042358 15 6 -0.000296005 0.000600864 0.000110132 16 6 0.000003500 -0.000030722 -0.000004994 17 6 0.000022806 -0.000007734 0.000119034 18 6 -0.000011647 -0.000073658 0.000057293 19 6 0.000128536 -0.000013987 0.000169663 20 6 0.000034617 0.000019497 -0.000028989 21 6 -0.000073688 0.000159992 -0.000232465 22 6 -0.000020267 0.000135200 -0.000107910 23 6 -0.000111967 0.000022963 -0.000187355 24 6 0.000010906 0.000012056 0.000100018 25 6 -0.000133688 -0.000122826 0.000264921 26 6 0.000055178 -0.000076344 -0.000067634 27 6 0.000042452 0.000154481 -0.000090120 28 6 -0.000050620 0.000095781 -0.000101797 29 6 0.000158961 -0.000077825 0.000105418 30 6 0.000145191 0.000088864 -0.000120760 31 6 -0.000571524 -0.000233324 0.000275078 32 1 0.000024694 -0.000011652 -0.000054038 33 1 0.000040864 -0.000060152 -0.000130157 34 1 -0.000076561 0.000094888 0.000044502 35 1 0.000002515 0.000011395 0.000029162 36 1 0.000035951 -0.000037728 -0.000008051 37 1 -0.000006805 -0.000009214 -0.000035355 38 1 -0.000053643 0.000059930 -0.000014814 39 1 0.000050253 0.000036550 -0.000022290 40 1 -0.000008105 -0.000004086 0.000002797 41 1 -0.000006812 0.000009608 -0.000011502 42 1 0.000012546 0.000049614 0.000000424 43 1 -0.000003299 0.000019387 -0.000029933 44 1 0.000002919 -0.000040847 0.000054835 45 1 -0.000028460 -0.000001150 0.000048073 46 1 0.000015072 -0.000024302 -0.000005801 47 1 -0.000013363 0.000007973 0.000013928 48 1 -0.000010786 -0.000007490 0.000001521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600864 RMS 0.000136278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001253218 RMS 0.000188668 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 Update second derivatives using D2CorX and points 123 124 43 DE= 1.96D-05 DEPred=-3.28D-05 R=-5.98D-01 Trust test=-5.98D-01 RLast= 2.38D-02 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.09509294 RMS(Int)= 0.00144214 Iteration 2 RMS(Cart)= 0.00692202 RMS(Int)= 0.00005620 Iteration 3 RMS(Cart)= 0.00001485 RMS(Int)= 0.00005606 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29787 -0.00011 0.00000 -0.00422 -0.00422 3.29365 R2 3.24236 -0.00008 0.00000 -0.00324 -0.00324 3.23911 R3 2.55547 0.00002 0.00000 0.00060 0.00060 2.55607 R4 2.53444 -0.00005 0.00000 -0.00187 -0.00187 2.53257 R5 2.65845 -0.00007 0.00000 -0.00259 -0.00259 2.65585 R6 1.83771 0.00007 0.00000 0.00277 0.00277 1.84047 R7 2.55788 -0.00016 0.00000 -0.00655 -0.00654 2.55134 R8 2.73974 0.00007 0.00000 0.00262 0.00262 2.74237 R9 2.53312 0.00005 0.00000 0.00190 0.00190 2.53502 R10 2.45124 0.00038 0.00000 0.01499 0.01499 2.46623 R11 2.60635 0.00004 0.00000 0.00150 0.00150 2.60785 R12 2.49775 0.00011 0.00000 0.00431 0.00431 2.50206 R13 2.50172 -0.00033 0.00000 -0.01306 -0.01307 2.48865 R14 2.56138 -0.00009 0.00000 -0.00339 -0.00340 2.55797 R15 2.19185 0.00026 0.00000 0.01026 0.01026 2.20211 R16 2.94465 -0.00014 0.00000 -0.00573 -0.00573 2.93892 R17 2.92697 0.00020 0.00000 0.00788 0.00788 2.93485 R18 2.90295 0.00003 0.00000 0.00102 0.00102 2.90397 R19 2.89509 0.00029 0.00000 0.01153 0.01153 2.90662 R20 2.84861 -0.00002 0.00000 -0.00073 -0.00073 2.84788 R21 2.06630 -0.00005 0.00000 -0.00188 -0.00188 2.06441 R22 2.06291 0.00001 0.00000 0.00046 0.00046 2.06336 R23 2.05775 0.00003 0.00000 0.00116 0.00116 2.05891 R24 2.63405 0.00002 0.00000 0.00066 0.00066 2.63471 R25 2.63607 -0.00009 0.00000 -0.00364 -0.00364 2.63243 R26 2.06076 -0.00002 0.00000 -0.00071 -0.00071 2.06005 R27 2.06467 -0.00003 0.00000 -0.00103 -0.00103 2.06365 R28 2.06455 -0.00000 0.00000 -0.00012 -0.00012 2.06443 R29 2.61525 -0.00003 0.00000 -0.00117 -0.00117 2.61408 R30 2.62808 -0.00004 0.00000 -0.00177 -0.00177 2.62632 R31 2.04646 0.00006 0.00000 0.00232 0.00232 2.04878 R32 2.58446 -0.00015 0.00000 -0.00610 -0.00610 2.57836 R33 2.78874 -0.00004 0.00000 -0.00169 -0.00169 2.78705 R34 2.61860 0.00021 0.00000 0.00847 0.00847 2.62707 R35 2.04549 0.00001 0.00000 0.00034 0.00034 2.04582 R36 2.61726 -0.00001 0.00000 -0.00048 -0.00048 2.61679 R37 2.04676 0.00001 0.00000 0.00056 0.00056 2.04732 R38 2.04157 -0.00003 0.00000 -0.00108 -0.00108 2.04049 R39 2.04077 -0.00002 0.00000 -0.00096 -0.00096 2.03981 R40 2.64660 -0.00005 0.00000 -0.00211 -0.00211 2.64449 R41 2.64600 0.00008 0.00000 0.00301 0.00301 2.64901 R42 2.04181 -0.00006 0.00000 -0.00257 -0.00257 2.03924 R43 2.61849 -0.00010 0.00000 -0.00397 -0.00397 2.61453 R44 2.04893 0.00004 0.00000 0.00178 0.00178 2.05071 R45 2.61910 -0.00005 0.00000 -0.00197 -0.00197 2.61713 R46 2.04750 -0.00001 0.00000 -0.00054 -0.00054 2.04696 R47 2.64566 -0.00014 0.00000 -0.00573 -0.00573 2.63993 R48 2.04841 -0.00000 0.00000 -0.00020 -0.00020 2.04821 R49 2.64478 -0.00018 0.00000 -0.00704 -0.00703 2.63775 R50 2.04861 -0.00001 0.00000 -0.00022 -0.00022 2.04839 R51 2.71323 -0.00042 0.00000 -0.01667 -0.01667 2.69656 A1 1.56199 0.00000 0.00000 0.00004 0.00003 1.56202 A2 1.87519 -0.00003 0.00000 -0.00115 -0.00115 1.87404 A3 2.09727 0.00012 0.00000 0.00482 0.00482 2.10209 A4 1.91076 0.00006 0.00000 0.00223 0.00224 1.91300 A5 2.26817 -0.00017 0.00000 -0.00697 -0.00698 2.26119 A6 1.95262 -0.00014 0.00000 -0.00563 -0.00563 1.94698 A7 1.79282 -0.00024 0.00000 -0.00938 -0.00938 1.78344 A8 1.79157 -0.00015 0.00000 -0.00607 -0.00608 1.78549 A9 1.87455 0.00025 0.00000 0.01015 0.01017 1.88472 A10 1.90160 0.00020 0.00000 0.00814 0.00818 1.90978 A11 1.93032 -0.00039 0.00000 -0.01559 -0.01572 1.91460 A12 1.92887 -0.00088 0.00000 -0.03516 -0.03515 1.89372 A13 1.90816 0.00043 0.00000 0.01724 0.01736 1.92552 A14 1.91994 0.00036 0.00000 0.01456 0.01471 1.93465 A15 1.94259 0.00069 0.00000 0.02742 0.02760 1.97019 A16 1.96580 -0.00106 0.00000 -0.04233 -0.04249 1.92331 A17 1.85608 0.00009 0.00000 0.00344 0.00337 1.85945 A18 1.92312 0.00043 0.00000 0.01697 0.01729 1.94041 A19 1.89856 -0.00033 0.00000 -0.01309 -0.01320 1.88535 A20 1.87409 0.00017 0.00000 0.00678 0.00667 1.88075 A21 1.92817 0.00125 0.00000 0.05000 0.05011 1.97829 A22 1.89769 -0.00031 0.00000 -0.01224 -0.01213 1.88556 A23 1.87945 -0.00050 0.00000 -0.01984 -0.01991 1.85954 A24 1.90280 -0.00046 0.00000 -0.01836 -0.01832 1.88448 A25 1.94831 -0.00021 0.00000 -0.00821 -0.00815 1.94016 A26 1.90664 0.00021 0.00000 0.00839 0.00814 1.91479 A27 2.14431 0.00027 0.00000 0.01060 0.01060 2.15491 A28 2.10765 -0.00033 0.00000 -0.01330 -0.01330 2.09435 A29 2.03121 0.00007 0.00000 0.00271 0.00271 2.03391 A30 1.92589 -0.00006 0.00000 -0.00220 -0.00220 1.92370 A31 1.92869 0.00006 0.00000 0.00255 0.00255 1.93123 A32 1.91828 0.00004 0.00000 0.00164 0.00164 1.91991 A33 1.90017 0.00000 0.00000 0.00004 0.00005 1.90021 A34 1.89800 -0.00001 0.00000 -0.00021 -0.00021 1.89779 A35 1.89215 -0.00005 0.00000 -0.00187 -0.00187 1.89028 A36 1.98570 0.00000 0.00000 0.00007 0.00006 1.98576 A37 2.11490 -0.00036 0.00000 -0.01453 -0.01453 2.10038 A38 2.18250 0.00036 0.00000 0.01449 0.01449 2.19700 A39 2.08209 0.00011 0.00000 0.00427 0.00427 2.08636 A40 2.04223 -0.00003 0.00000 -0.00106 -0.00106 2.04117 A41 2.15886 -0.00008 0.00000 -0.00321 -0.00321 2.15565 A42 2.13246 0.00006 0.00000 0.00238 0.00238 2.13484 A43 2.06006 -0.00005 0.00000 -0.00206 -0.00206 2.05800 A44 2.09064 -0.00001 0.00000 -0.00031 -0.00031 2.09033 A45 2.00368 0.00004 0.00000 0.00150 0.00150 2.00518 A46 2.07300 0.00026 0.00000 0.01033 0.01033 2.08333 A47 2.20644 -0.00030 0.00000 -0.01185 -0.01185 2.19459 A48 2.04642 0.00001 0.00000 0.00058 0.00058 2.04700 A49 2.11159 -0.00000 0.00000 -0.00013 -0.00013 2.11147 A50 2.12517 -0.00001 0.00000 -0.00045 -0.00045 2.12472 A51 2.06644 -0.00004 0.00000 -0.00176 -0.00176 2.06468 A52 2.11995 0.00002 0.00000 0.00092 0.00092 2.12088 A53 2.09679 0.00002 0.00000 0.00084 0.00084 2.09763 A54 1.92741 0.00012 0.00000 0.00488 0.00489 1.93230 A55 2.14140 -0.00003 0.00000 -0.00132 -0.00132 2.14008 A56 2.21436 -0.00009 0.00000 -0.00357 -0.00357 2.21079 A57 1.92078 0.00010 0.00000 0.00401 0.00401 1.92479 A58 2.11104 -0.00003 0.00000 -0.00116 -0.00116 2.10988 A59 2.25125 -0.00007 0.00000 -0.00283 -0.00283 2.24842 A60 2.06826 0.00002 0.00000 0.00095 0.00095 2.06921 A61 2.08394 -0.00001 0.00000 -0.00026 -0.00026 2.08369 A62 2.13099 -0.00002 0.00000 -0.00070 -0.00070 2.13029 A63 2.12149 -0.00021 0.00000 -0.00821 -0.00821 2.11327 A64 2.08412 0.00021 0.00000 0.00834 0.00834 2.09247 A65 2.07757 -0.00000 0.00000 -0.00013 -0.00013 2.07744 A66 2.00209 0.00021 0.00000 0.00834 0.00833 2.01042 A67 2.12392 -0.00010 0.00000 -0.00408 -0.00407 2.11984 A68 2.15717 -0.00011 0.00000 -0.00426 -0.00426 2.15291 A69 2.10723 -0.00002 0.00000 -0.00062 -0.00062 2.10660 A70 2.10179 -0.00002 0.00000 -0.00075 -0.00075 2.10104 A71 2.07408 0.00003 0.00000 0.00139 0.00139 2.07547 A72 2.10766 -0.00006 0.00000 -0.00248 -0.00248 2.10517 A73 2.07765 0.00003 0.00000 0.00130 0.00130 2.07895 A74 2.09787 0.00003 0.00000 0.00118 0.00118 2.09906 A75 2.08849 0.00001 0.00000 0.00034 0.00034 2.08883 A76 2.09917 -0.00002 0.00000 -0.00078 -0.00078 2.09839 A77 2.09550 0.00001 0.00000 0.00043 0.00043 2.09594 A78 2.08812 0.00001 0.00000 0.00047 0.00048 2.08860 A79 2.10006 -0.00002 0.00000 -0.00070 -0.00070 2.09936 A80 2.09500 0.00001 0.00000 0.00022 0.00022 2.09523 A81 2.09727 0.00006 0.00000 0.00241 0.00241 2.09968 A82 2.09252 -0.00005 0.00000 -0.00200 -0.00200 2.09051 A83 2.09339 -0.00001 0.00000 -0.00041 -0.00041 2.09299 A84 3.14149 0.00001 0.00000 0.00034 0.00034 3.14183 A85 3.14168 -0.00004 0.00000 -0.00150 -0.00150 3.14018 D1 0.00438 0.00009 0.00000 0.00363 0.00363 0.00800 D2 3.13342 0.00016 0.00000 0.00619 0.00617 3.13959 D3 -0.00338 -0.00007 0.00000 -0.00287 -0.00288 -0.00625 D4 3.12346 -0.00004 0.00000 -0.00177 -0.00177 3.12169 D5 -2.84568 0.00039 0.00000 0.01571 0.01570 -2.82998 D6 -0.75590 -0.00040 0.00000 -0.01595 -0.01596 -0.77186 D7 1.35647 -0.00006 0.00000 -0.00243 -0.00242 1.35405 D8 3.03654 0.00000 0.00000 0.00001 0.00002 3.03656 D9 0.00947 -0.00000 0.00000 -0.00006 -0.00006 0.00941 D10 -1.03006 0.00005 0.00000 0.00210 0.00203 -1.02803 D11 1.05741 0.00005 0.00000 0.00209 0.00203 1.05944 D12 3.12132 -0.00014 0.00000 -0.00564 -0.00552 3.11580 D13 1.97051 0.00008 0.00000 0.00313 0.00306 1.97358 D14 -2.22520 0.00008 0.00000 0.00312 0.00306 -2.22214 D15 -0.16130 -0.00012 0.00000 -0.00461 -0.00449 -0.16578 D16 -0.01545 -0.00001 0.00000 -0.00048 -0.00048 -0.01593 D17 3.13168 0.00003 0.00000 0.00125 0.00125 3.13293 D18 -3.02778 -0.00004 0.00000 -0.00169 -0.00169 -3.02947 D19 0.11935 0.00000 0.00000 0.00004 0.00004 0.11939 D20 -0.00404 -0.00008 0.00000 -0.00329 -0.00329 -0.00733 D21 -3.13252 -0.00014 0.00000 -0.00572 -0.00574 -3.13826 D22 0.00136 0.00003 0.00000 0.00102 0.00102 0.00237 D23 -3.12856 0.00006 0.00000 0.00247 0.00248 -3.12608 D24 -0.00070 0.00001 0.00000 0.00045 0.00046 -0.00024 D25 3.13569 -0.00000 0.00000 -0.00015 -0.00015 3.13555 D26 0.01390 0.00002 0.00000 0.00062 0.00061 0.01451 D27 -3.13352 -0.00003 0.00000 -0.00119 -0.00119 -3.13471 D28 -0.00817 -0.00002 0.00000 -0.00069 -0.00069 -0.00887 D29 3.13874 -0.00000 0.00000 -0.00008 -0.00008 3.13865 D30 -0.92046 -0.00006 0.00000 -0.00229 -0.00218 -0.92264 D31 1.24938 0.00023 0.00000 0.00924 0.00903 1.25842 D32 -2.98559 -0.00009 0.00000 -0.00351 -0.00355 -2.98914 D33 -2.99275 0.00004 0.00000 0.00159 0.00171 -2.99104 D34 -0.82290 0.00033 0.00000 0.01313 0.01292 -0.80998 D35 1.22531 0.00001 0.00000 0.00037 0.00034 1.22564 D36 1.17472 -0.00013 0.00000 -0.00532 -0.00508 1.16964 D37 -2.93862 0.00016 0.00000 0.00621 0.00614 -2.93248 D38 -0.89041 -0.00016 0.00000 -0.00654 -0.00645 -0.89686 D39 1.23015 -0.00001 0.00000 -0.00036 -0.00042 1.22973 D40 -0.85423 -0.00011 0.00000 -0.00422 -0.00413 -0.85836 D41 -2.96222 0.00007 0.00000 0.00277 0.00278 -2.95944 D42 -2.99727 -0.00009 0.00000 -0.00367 -0.00371 -3.00098 D43 1.20154 -0.00019 0.00000 -0.00753 -0.00742 1.19412 D44 -0.90645 -0.00001 0.00000 -0.00054 -0.00051 -0.90696 D45 -0.88856 0.00012 0.00000 0.00460 0.00447 -0.88408 D46 -2.97293 0.00002 0.00000 0.00075 0.00077 -2.97217 D47 1.20226 0.00019 0.00000 0.00773 0.00768 1.20994 D48 -3.07181 0.00000 0.00000 0.00010 0.00009 -3.07173 D49 0.06394 -0.00001 0.00000 -0.00023 -0.00024 0.06370 D50 1.15076 -0.00034 0.00000 -0.01357 -0.01347 1.13730 D51 -1.99667 -0.00035 0.00000 -0.01389 -0.01379 -2.01046 D52 -0.97036 0.00024 0.00000 0.00968 0.00960 -0.96077 D53 2.16540 0.00023 0.00000 0.00936 0.00927 2.17467 D54 1.11999 -0.00028 0.00000 -0.01123 -0.01108 1.10891 D55 -0.98250 -0.00029 0.00000 -0.01150 -0.01136 -0.99386 D56 -3.07011 -0.00030 0.00000 -0.01183 -0.01169 -3.08179 D57 -1.07375 0.00028 0.00000 0.01107 0.01093 -1.06282 D58 3.10695 0.00027 0.00000 0.01079 0.01065 3.11760 D59 1.01934 0.00026 0.00000 0.01046 0.01032 1.02966 D60 -3.12380 0.00002 0.00000 0.00085 0.00085 -3.12295 D61 1.05690 0.00001 0.00000 0.00058 0.00057 1.05747 D62 -1.03071 0.00001 0.00000 0.00025 0.00024 -1.03047 D63 1.93562 -0.00033 0.00000 -0.01307 -0.01298 1.92264 D64 -1.22000 -0.00026 0.00000 -0.01034 -0.01026 -1.23026 D65 -2.16705 0.00011 0.00000 0.00459 0.00448 -2.16257 D66 0.96052 0.00018 0.00000 0.00731 0.00721 0.96772 D67 -0.10191 0.00006 0.00000 0.00224 0.00225 -0.09966 D68 3.02566 0.00012 0.00000 0.00496 0.00497 3.03063 D69 -0.00399 -0.00001 0.00000 -0.00044 -0.00044 -0.00443 D70 3.13161 -0.00001 0.00000 -0.00045 -0.00045 3.13116 D71 -3.13998 -0.00000 0.00000 -0.00008 -0.00008 -3.14006 D72 -0.00438 -0.00000 0.00000 -0.00009 -0.00008 -0.00447 D73 -3.13362 0.00001 0.00000 0.00054 0.00054 -3.13308 D74 0.01576 -0.00000 0.00000 -0.00014 -0.00014 0.01563 D75 0.00250 0.00001 0.00000 0.00027 0.00027 0.00277 D76 -3.13130 -0.00001 0.00000 -0.00041 -0.00041 -3.13171 D77 3.13867 -0.00000 0.00000 -0.00013 -0.00013 3.13854 D78 -0.00156 0.00000 0.00000 0.00004 0.00004 -0.00152 D79 0.00295 -0.00000 0.00000 -0.00014 -0.00014 0.00281 D80 -3.13729 0.00000 0.00000 0.00003 0.00003 -3.13726 D81 0.00062 -0.00001 0.00000 -0.00021 -0.00021 0.00042 D82 -3.14048 -0.00001 0.00000 -0.00038 -0.00038 -3.14086 D83 3.13429 0.00001 0.00000 0.00048 0.00048 3.13477 D84 -0.00681 0.00001 0.00000 0.00030 0.00030 -0.00651 D85 0.00194 0.00004 0.00000 0.00171 0.00171 0.00365 D86 -3.12337 0.00001 0.00000 0.00047 0.00046 -3.12291 D87 3.13082 0.00001 0.00000 0.00031 0.00032 3.13113 D88 0.00550 -0.00002 0.00000 -0.00093 -0.00093 0.00457 D89 -2.91773 -0.00005 0.00000 -0.00189 -0.00189 -2.91962 D90 0.22493 -0.00003 0.00000 -0.00136 -0.00136 0.22356 D91 0.23704 -0.00001 0.00000 -0.00038 -0.00038 0.23666 D92 -2.90350 0.00000 0.00000 0.00015 0.00015 -2.90334 D93 -3.14150 0.00001 0.00000 0.00029 0.00029 -3.14121 D94 0.00050 0.00000 0.00000 0.00019 0.00019 0.00069 D95 -0.00128 0.00000 0.00000 0.00012 0.00012 -0.00116 D96 3.14073 0.00000 0.00000 0.00002 0.00002 3.14074 D97 3.13980 -0.00000 0.00000 -0.00013 -0.00013 3.13967 D98 -0.00221 -0.00000 0.00000 -0.00003 -0.00003 -0.00224 D99 -0.00228 0.00000 0.00000 0.00004 0.00004 -0.00224 D100 3.13890 0.00000 0.00000 0.00014 0.00014 3.13904 D101 -3.13208 0.00003 0.00000 0.00134 0.00134 -3.13074 D102 0.02426 -0.00001 0.00000 -0.00033 -0.00033 0.02393 D103 0.00846 0.00002 0.00000 0.00082 0.00082 0.00927 D104 -3.11838 -0.00002 0.00000 -0.00086 -0.00085 -3.11924 D105 3.13297 0.00000 0.00000 0.00007 0.00006 3.13303 D106 -0.00519 -0.00003 0.00000 -0.00109 -0.00109 -0.00629 D107 -0.00759 0.00001 0.00000 0.00059 0.00059 -0.00700 D108 3.13743 -0.00001 0.00000 -0.00057 -0.00057 3.13686 D109 -0.00394 -0.00004 0.00000 -0.00145 -0.00145 -0.00538 D110 -3.13882 -0.00003 0.00000 -0.00113 -0.00112 -3.13994 D111 3.12314 0.00000 0.00000 0.00018 0.00018 3.12332 D112 -0.01175 0.00001 0.00000 0.00051 0.00051 -0.01124 D113 0.00222 -0.00003 0.00000 -0.00133 -0.00133 0.00089 D114 -3.13787 -0.00002 0.00000 -0.00071 -0.00071 -3.13859 D115 3.14034 -0.00000 0.00000 -0.00016 -0.00017 3.14018 D116 0.00025 0.00001 0.00000 0.00045 0.00045 0.00070 D117 -0.00156 0.00002 0.00000 0.00068 0.00068 -0.00088 D118 -3.14005 0.00001 0.00000 0.00056 0.00057 -3.13948 D119 3.13333 0.00001 0.00000 0.00035 0.00035 3.13369 D120 -0.00515 0.00001 0.00000 0.00024 0.00024 -0.00491 D121 0.00241 0.00002 0.00000 0.00070 0.00070 0.00311 D122 3.14090 0.00002 0.00000 0.00081 0.00081 -3.14148 D123 -3.14067 0.00000 0.00000 0.00008 0.00008 -3.14059 D124 -0.00219 0.00000 0.00000 0.00019 0.00019 -0.00200 Item Value Threshold Converged? Maximum Force 0.001253 0.000002 NO RMS Force 0.000189 0.000001 NO Maximum Displacement 0.355465 0.000006 NO RMS Displacement 0.100127 0.000004 NO Predicted change in Energy=-2.533216D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.730761 -1.620665 2.576613 2 9 0 -3.598228 -0.999254 1.743251 3 9 0 -7.017002 -0.898688 -1.449873 4 8 0 -0.844942 0.144675 -1.324735 5 7 0 -2.034415 2.002065 0.730144 6 7 0 1.531356 -1.057870 0.206510 7 7 0 -1.775909 2.738334 -0.371621 8 7 0 -3.506917 3.618273 0.786061 9 7 0 8.634067 1.014746 -1.625985 10 6 0 -1.528796 -0.284912 -0.174521 11 6 0 -0.905888 -1.636181 0.277947 12 6 0 -1.330688 0.754354 0.962432 13 6 0 -3.020531 -0.465955 -0.496137 14 6 0 -0.856377 -2.679730 -0.850925 15 6 0 0.461816 -1.407009 0.867870 16 6 0 -3.977135 -0.806990 0.459103 17 6 0 -3.479696 -0.281017 -1.798239 18 6 0 2.624590 -0.933834 1.039510 19 6 0 -5.321998 -0.958520 0.172872 20 6 0 -4.819136 -0.422478 -2.140867 21 6 0 -3.070823 2.534857 1.394630 22 6 0 2.376843 -1.197121 2.355151 23 6 0 -5.719673 -0.758848 -1.144169 24 6 0 3.923372 -0.525577 0.472367 25 6 0 -2.687845 3.694680 -0.288915 26 6 0 5.104025 -0.640281 1.214814 27 6 0 3.986184 -0.011308 -0.830174 28 6 0 6.316417 -0.242975 0.679593 29 6 0 5.196280 0.386098 -1.374014 30 6 0 6.364134 0.272291 -0.618022 31 6 0 7.613833 0.680274 -1.173010 32 1 0 -1.549505 -2.025518 1.070157 33 1 0 -0.263971 0.976162 1.034039 34 1 0 -1.690451 0.368046 1.915538 35 1 0 -0.206185 -2.334468 -1.654934 36 1 0 -1.855039 -2.856959 -1.255655 37 1 0 -0.468390 -3.626424 -0.467934 38 1 0 -1.029349 1.094621 -1.434947 39 1 0 -2.753197 -0.024402 -2.560979 40 1 0 -6.030640 -1.220630 0.948214 41 1 0 -5.162008 -0.276226 -3.158116 42 1 0 -3.460026 2.106386 2.306145 43 1 0 3.055533 -1.154004 3.193405 44 1 0 -2.754985 4.474582 -1.031711 45 1 0 5.083713 -1.054718 2.217542 46 1 0 3.073770 0.073959 -1.407724 47 1 0 7.226431 -0.336641 1.260857 48 1 0 5.238218 0.785619 -2.380788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452054 0.000000 3 F 8.761374 4.679121 0.000000 4 O 4.562870 4.278047 6.260878 0.000000 5 N 4.917298 3.532678 6.163848 3.014510 0.000000 6 N 2.564192 5.355150 8.708810 3.072071 4.727803 7 N 5.828924 4.665093 6.469901 2.915852 1.350112 8 N 6.972121 4.716578 6.141908 4.858750 2.187125 9 N 9.331102 12.846672 15.768583 9.523623 10.970080 10 C 3.802443 2.910443 5.667773 1.405416 2.510843 11 C 2.821830 3.130733 6.393354 2.396613 3.836000 12 C 3.534949 2.970952 6.394211 2.416359 1.451197 13 C 4.984711 2.373394 4.131423 2.406788 2.926998 14 C 3.922836 4.131766 6.440819 2.863894 5.080035 15 C 1.742924 4.173310 7.846213 2.987116 4.227520 16 C 5.225917 1.352617 3.590737 3.728053 3.426137 17 C 6.217872 3.615530 3.607688 2.710599 3.700543 18 C 2.533971 6.262826 9.957840 4.334801 5.515573 19 C 6.546167 2.332195 2.347322 4.848082 4.459128 20 C 7.381845 4.112135 2.352629 4.096578 4.677156 21 C 5.754780 3.590213 5.954222 4.249996 1.341473 22 C 1.714065 6.009579 10.139605 5.071674 5.686355 23 C 7.496335 3.591033 1.340177 4.961044 4.971601 24 C 3.977415 7.642903 11.114225 5.139614 6.476932 25 C 6.939093 5.195335 6.417823 4.131797 2.080960 26 C 4.684132 8.725670 12.413164 6.515802 7.627203 27 C 4.979358 8.069812 11.056292 4.858879 6.537269 28 C 6.057745 10.000175 13.518308 7.446655 8.647494 29 C 6.290899 9.432916 12.280908 6.046245 7.702063 30 C 6.747137 10.317029 13.458008 7.244757 8.680167 31 C 8.168885 11.706224 14.718393 8.477073 9.922591 32 H 2.762775 2.388208 6.124853 3.307818 4.070894 33 H 3.180022 3.939863 7.435611 2.567628 2.068648 34 H 3.202228 2.353466 6.426722 3.356210 2.047801 35 H 4.392422 4.983614 6.963530 2.581316 5.276035 36 H 4.785506 3.934871 5.524347 3.167787 5.252208 37 H 3.838007 4.646208 7.161639 3.885497 5.963867 38 H 5.153967 4.591774 6.310744 0.973935 2.553670 39 H 6.409436 4.493417 4.492100 2.279983 3.931247 40 H 6.966222 2.568602 2.612926 5.824244 5.138398 41 H 8.331828 5.195341 2.597414 4.709086 5.485527 42 H 5.614870 3.159264 5.982493 4.885720 2.127682 43 H 2.450054 6.811712 11.094195 6.108507 6.475801 44 H 7.894458 6.194703 6.871076 4.741542 3.120367 45 H 4.404250 8.695063 12.645220 7.009652 7.888220 46 H 4.923046 7.456271 10.137628 3.920229 5.863585 47 H 6.750827 10.855644 14.509974 8.489053 9.566320 48 H 7.119213 9.913438 12.405399 6.207326 8.003052 6 7 8 9 10 6 N 0.000000 7 N 5.067879 0.000000 8 N 6.898289 2.260732 0.000000 9 N 7.622485 10.625995 12.649103 0.000000 10 C 3.179179 3.039725 4.480014 10.347930 0.000000 11 C 2.505934 4.507245 5.884966 10.082812 1.555208 12 C 3.470860 2.431892 3.601265 10.298740 1.553056 13 C 4.643678 3.439776 4.308309 11.802486 1.536713 14 C 3.074064 5.516402 7.026374 10.213638 2.577756 15 C 1.305071 4.871101 6.403983 8.880872 2.511617 16 C 5.519983 4.254976 4.462170 12.911574 2.582326 17 C 5.452812 3.748948 4.678014 12.184085 2.538205 18 C 1.380013 5.902585 7.640766 6.856795 4.375568 19 C 6.854157 5.151500 4.961608 14.209202 3.868179 20 C 6.800195 4.730983 5.159118 13.539549 3.835594 21 C 5.958134 2.199511 1.316938 12.183567 3.576475 22 C 2.313200 6.337857 7.763291 7.739164 4.741875 23 C 7.381813 5.327325 5.270794 14.470923 4.327618 24 C 2.464905 6.621724 8.513465 5.382037 5.495682 25 C 6.374467 1.324033 1.353622 11.711340 4.146520 26 C 3.735642 7.827216 9.615999 4.823945 6.786078 27 C 2.862899 6.400978 8.481311 4.825859 5.560553 28 C 4.876953 8.687864 10.555494 3.502720 7.891682 29 C 4.244381 7.426252 9.531973 3.503865 6.864087 30 C 5.079855 8.508958 10.516876 2.592263 7.924993 31 C 6.474623 9.645988 11.667942 1.165305 9.247499 32 H 3.342743 4.982396 5.980347 10.964375 2.139945 33 H 2.836421 2.714238 4.190340 9.287211 2.156549 34 H 3.915872 3.294945 3.890918 10.934179 2.195639 35 H 2.848460 5.462989 7.231073 9.453472 2.853350 36 H 4.103940 5.665252 6.987556 11.186983 2.809041 37 H 3.324354 6.498386 7.955551 10.282814 3.517990 38 H 3.726232 2.095186 4.176127 9.665634 1.934227 39 H 5.204272 3.658017 5.003983 11.472743 2.694848 40 H 7.600026 5.959706 5.459895 15.055797 4.733149 41 H 7.532117 5.321446 5.784719 13.940793 4.701291 42 H 6.271752 3.225839 2.144448 12.764028 3.949893 43 H 3.354682 7.155594 8.463786 7.684402 5.754504 44 H 7.107315 2.099730 2.145451 11.917807 4.989097 45 H 4.082095 8.255023 9.883567 5.626757 7.073884 46 H 2.503164 5.629546 7.789756 5.643547 4.778409 47 H 5.836583 9.652076 11.448648 3.484471 8.872260 48 H 4.881946 7.553001 9.722667 3.486261 7.197648 11 12 13 14 15 11 C 0.000000 12 C 2.522624 0.000000 13 C 2.537785 2.544042 0.000000 14 C 1.538115 3.912310 3.116125 0.000000 15 C 1.507031 2.809538 3.856532 2.512311 0.000000 16 C 3.186367 3.113651 1.394231 3.868133 4.497933 17 C 3.573724 3.648497 1.393019 3.678726 4.889940 18 C 3.679340 4.301180 5.868945 4.328860 2.220573 19 C 4.469037 4.414510 2.446823 4.894128 5.842660 20 C 4.757862 4.815046 2.437623 4.739472 6.157131 21 C 4.830267 2.526867 3.547168 6.094112 5.319335 22 C 3.909459 4.415167 6.147852 4.788607 2.433800 23 C 5.095552 5.098111 2.791254 5.237120 6.532934 24 C 4.959132 5.429874 7.011372 5.407169 3.593844 25 C 5.649317 3.471781 4.179055 6.656067 6.106206 26 C 6.163489 6.588948 8.304586 6.629708 4.717875 27 C 5.272619 5.662932 7.029392 5.529133 4.153614 28 C 7.366412 7.717051 9.413324 7.728470 5.972167 29 C 6.637397 6.942327 8.307385 6.804968 5.536824 30 C 7.569560 7.870229 9.414446 7.804130 6.313895 31 C 8.947451 9.196197 10.717355 9.117995 7.724849 32 H 1.092440 2.790551 2.655077 2.144522 2.113974 33 H 2.794292 1.091884 3.466953 4.155668 2.496775 34 H 2.704473 1.089529 2.877646 4.199754 2.980048 35 H 2.170995 4.201897 3.571372 1.090132 2.769647 36 H 2.177871 4.270414 2.766250 1.092036 3.461146 37 H 2.169979 4.688360 4.062362 1.092449 2.752355 38 H 3.225915 2.440085 2.698438 3.823183 3.712775 39 H 3.750984 3.878713 2.128381 3.684152 4.899481 40 H 5.185077 5.098070 3.422928 5.669115 6.495628 41 H 5.636538 5.720142 3.421703 5.444118 7.008183 42 H 4.964274 2.857908 3.829214 6.297062 5.458336 43 H 4.942190 5.278067 7.141756 5.829878 3.492776 44 H 6.517345 4.454809 4.976571 7.404159 6.967735 45 H 6.322614 6.781783 8.566765 6.880467 4.827800 46 H 4.647983 5.047755 6.185710 4.831034 3.767479 47 H 8.293945 8.631548 10.397307 8.676490 6.860040 48 H 7.119271 7.370795 8.563019 7.175878 6.178626 16 17 18 19 20 16 C 0.000000 17 C 2.370587 0.000000 18 C 6.628404 6.763231 0.000000 19 C 1.383310 2.781792 7.993744 0.000000 20 C 2.759829 1.389786 8.110817 2.427674 0.000000 21 C 3.586719 4.276767 6.677999 4.331762 4.929723 22 C 6.642306 7.238020 1.364408 8.005712 8.520350 23 C 2.368382 2.381937 8.627039 1.390184 1.384745 24 C 7.905528 7.747313 1.474842 9.260346 9.125298 25 C 4.742028 4.325650 7.170064 5.366962 4.992306 26 C 9.114075 9.104275 2.502899 10.482790 10.477460 27 C 8.106158 7.533210 2.490123 9.409866 8.911826 28 C 10.311351 10.104698 3.773117 11.671396 11.488593 29 C 9.430552 8.711921 3.765755 10.716111 10.077223 30 C 10.453080 9.929755 4.264544 11.777355 11.307842 31 C 11.799419 11.152639 5.691497 13.108500 12.519246 32 H 2.784167 3.872546 4.314601 4.021854 4.854987 33 H 4.159059 4.465779 3.462932 5.483452 5.725884 34 H 2.954799 4.173106 4.591503 4.240848 5.183437 35 H 4.585020 3.866920 4.151517 5.604075 5.017087 36 H 3.412632 3.093442 5.388253 4.202923 3.936517 37 H 4.595639 4.693551 4.369091 5.575469 5.656233 38 H 3.986601 2.833471 4.856835 5.022679 4.142752 39 H 3.351322 1.084170 6.535380 3.865909 2.145475 40 H 2.151095 3.864349 8.660462 1.082603 3.412801 41 H 3.843163 2.163206 8.870379 3.403910 1.083396 42 H 3.488084 4.748268 6.918805 4.172702 5.293227 43 H 7.553492 8.269693 2.207588 8.907573 9.539391 44 H 5.622382 4.871190 7.904477 6.128554 5.428825 45 H 9.233225 9.489841 2.729406 10.605128 10.837983 46 H 7.346862 6.574681 2.684467 8.605418 7.942413 47 H 11.242061 11.134735 4.645705 12.610850 12.516980 48 H 9.773644 8.802222 4.635300 11.003698 10.132494 21 22 23 24 25 21 C 0.000000 22 C 6.672879 0.000000 23 C 4.930557 8.831245 0.000000 24 C 7.689967 2.527370 9.780384 0.000000 25 C 2.079949 7.521426 5.455030 7.880247 0.000000 26 C 8.771658 3.007984 11.078416 1.399402 9.042473 27 C 7.825220 3.760642 9.739665 1.401795 7.653102 28 C 9.815697 4.386130 12.184404 2.418568 9.875214 29 C 8.979284 4.935836 10.978240 2.420861 8.618792 30 C 9.909005 5.186272 12.139129 2.789778 9.682942 31 C 11.144242 6.587761 13.410976 4.216734 10.769996 32 H 4.818372 4.213509 4.888557 5.706098 5.988619 33 H 3.230786 3.666387 6.125319 4.483808 3.875011 34 H 2.621419 4.380170 5.183273 5.864837 4.113502 35 H 6.419994 4.903710 5.756910 4.985051 6.661476 36 H 6.129749 5.805325 4.398851 6.466176 6.674737 37 H 6.942851 4.686861 6.021317 5.457746 7.652227 38 H 3.774705 5.587402 5.051637 5.549084 3.290030 39 H 4.722026 7.201452 3.368492 7.350438 4.358682 40 H 4.802445 8.524423 2.165182 9.989588 6.071659 41 H 5.744801 9.385010 2.144737 9.787068 5.488341 42 H 1.079780 6.707056 5.021975 8.050126 3.138993 43 H 7.373976 1.079420 9.796679 2.924399 8.283880 44 H 3.122406 8.365088 6.015880 8.477280 1.079120 45 H 8.947552 2.714104 11.318206 2.161485 9.446492 46 H 7.187853 4.032441 8.836723 2.148489 6.896199 47 H 10.690970 5.045435 13.174370 3.401120 10.814167 48 H 9.292674 5.877741 11.135079 3.404196 8.698335 26 27 28 29 30 26 C 0.000000 27 C 2.413949 0.000000 28 C 1.383549 2.786225 0.000000 29 C 2.786394 1.384928 2.422342 0.000000 30 C 2.404152 2.404180 1.396989 1.395836 0.000000 31 C 3.707385 3.708862 2.442911 2.443666 1.426958 32 H 6.797740 6.189682 8.074821 7.569378 8.411632 33 H 5.609006 4.744913 6.701748 5.996768 6.867059 34 H 6.904538 6.317201 8.124706 7.632073 8.444195 35 H 6.269294 4.863462 7.236622 6.055330 7.144191 36 H 7.710088 6.511425 8.794930 7.762250 8.817799 37 H 6.542209 5.748349 7.667995 7.000700 7.868029 38 H 6.902854 5.171499 7.760201 6.266113 7.483795 39 H 8.739099 6.958098 9.633638 8.048079 9.326780 40 H 11.152966 10.245091 12.388615 11.576616 12.582222 41 H 11.164519 9.443459 12.103031 10.531658 11.815451 42 H 9.059700 8.352675 10.185480 9.562144 10.412914 43 H 2.893969 4.284980 4.216941 5.274090 5.244819 44 H 9.642237 8.099826 10.366978 8.947373 10.049314 45 H 1.085189 3.403211 2.131613 3.871421 3.382433 46 H 3.392606 1.083205 3.869379 2.145603 3.389610 47 H 2.144510 3.870071 1.083867 3.403882 2.155120 48 H 3.870342 2.146412 3.403887 1.083960 2.153726 31 32 33 34 35 31 C 0.000000 32 H 9.814269 0.000000 33 H 8.186477 3.265576 0.000000 34 H 9.808482 2.542378 1.783730 0.000000 35 H 8.394855 3.053864 4.265464 4.717510 0.000000 36 H 10.108333 2.488784 4.739938 4.525949 1.775146 37 H 9.185157 2.469298 4.845772 4.809383 1.773942 38 H 8.657072 4.035019 2.587610 3.491520 3.533362 39 H 10.483241 4.317232 4.485702 4.617645 3.555924 40 H 13.938603 4.554479 6.171526 4.721953 6.476210 41 H 12.964476 5.829965 6.567602 6.181323 5.572800 42 H 11.694814 4.717032 3.620833 2.511134 6.782243 43 H 6.573299 5.145297 4.496618 5.145284 5.961433 44 H 11.042152 6.937026 4.765649 5.165572 7.297120 45 H 4.572478 6.801362 5.841478 6.928547 6.679585 46 H 4.586379 5.649989 4.232811 5.816215 4.076732 47 H 2.666066 8.939001 7.607958 8.968611 8.230245 48 H 2.667090 8.116939 6.478536 8.163286 6.316909 36 37 38 39 40 36 H 0.000000 37 H 1.770700 0.000000 38 H 4.040903 4.851603 0.000000 39 H 3.245603 4.751394 2.343462 0.000000 40 H 4.997024 6.223499 6.004394 4.948437 0.000000 41 H 4.606038 6.363250 4.682670 2.494465 4.302135 42 H 6.316423 7.036371 4.574672 5.359921 4.418265 43 H 6.841630 5.651220 6.569947 8.254106 9.359693 44 H 7.389962 8.436389 3.816353 4.751791 6.861884 45 H 7.966019 6.682163 7.438404 9.236502 11.187830 46 H 5.736425 5.207969 4.228248 5.940810 9.492981 47 H 9.754893 8.545271 8.801919 10.690973 13.290189 48 H 8.052863 7.462607 6.346062 8.034384 11.920338 41 42 43 44 45 41 H 0.000000 42 H 6.199333 0.000000 43 H 10.423064 7.339610 0.000000 44 H 5.734591 4.152916 9.126593 0.000000 45 H 11.596488 9.110209 2.252927 10.127980 0.000000 46 H 8.427012 7.785504 4.762206 7.313088 4.296084 47 H 13.153113 11.011875 4.668963 11.315140 2.454002 48 H 10.483151 9.968512 6.292684 8.906164 4.955336 46 47 48 46 H 0.000000 47 H 4.953232 0.000000 48 H 2.477529 4.298143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2818313 0.0627939 0.0601378 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.1603312444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.1184439071 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-30033.chk" B after Tr= -0.004088 0.022647 -0.004016 Rot= 0.999994 -0.003407 0.000408 0.000463 Ang= -0.40 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= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1142. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3398 680. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1142. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 3346 2938. Error on total polarization charges = 0.01028 SCF Done: E(RwB97XD) = -1794.99409946 A.U. after 12 cycles NFock= 12 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 0.000776079 -0.000624877 0.000004077 2 9 0.000988006 0.000440529 -0.000773584 3 9 -0.000553082 -0.000120308 0.000187016 4 8 0.001855623 0.004021628 0.000480733 5 7 -0.000950424 -0.006720995 -0.001500694 6 7 -0.006557447 -0.002381284 0.003265566 7 7 -0.002926142 0.001805728 -0.000804513 8 7 -0.000461257 0.003334016 -0.002516123 9 7 -0.010833046 -0.003586909 0.004829180 10 6 -0.006126306 0.003443946 0.000191749 11 6 0.001838692 -0.000791611 -0.003211229 12 6 -0.000255697 0.002607172 0.001403194 13 6 0.001640788 0.000154023 0.001925003 14 6 0.000780300 0.004063366 0.001172650 15 6 0.007894484 -0.003710994 -0.002168186 16 6 -0.000022927 0.000172731 0.000356070 17 6 0.000210636 0.000326012 -0.001982428 18 6 -0.000900548 0.000463360 -0.002359005 19 6 -0.001396390 0.000371426 -0.003066840 20 6 -0.001091746 -0.000217288 0.000196015 21 6 0.000813368 -0.006334392 0.004858017 22 6 -0.000219598 -0.000489394 0.003539185 23 6 0.001402278 -0.000382038 0.002863057 24 6 -0.000567126 0.000376554 -0.001858491 25 6 0.002515461 0.002119703 -0.004925443 26 6 -0.000419294 -0.000612084 0.001350548 27 6 -0.001129149 -0.000991538 0.001896008 28 6 0.001005409 -0.000725799 0.002257233 29 6 -0.002511897 0.000397945 -0.002003894 30 6 -0.001268045 -0.000655942 0.001151601 31 6 0.016103219 0.005395230 -0.007268843 32 1 -0.000097532 0.000707923 0.001132280 33 1 -0.000684541 0.000275507 0.000987917 34 1 0.001282293 -0.001003181 0.000066776 35 1 0.000265782 0.000042546 -0.000588146 36 1 -0.000616317 0.000570178 0.000161347 37 1 0.000123353 0.000433560 0.000451448 38 1 0.001081578 -0.002342515 0.000632988 39 1 -0.001111165 -0.000477228 0.000507326 40 1 -0.000000919 0.000039259 -0.000160111 41 1 0.000032808 -0.000026122 0.000210295 42 1 -0.000023633 -0.000557814 0.000443195 43 1 -0.000013589 0.000081484 0.000388567 44 1 0.000017809 0.000824636 -0.000778463 45 1 0.000270452 0.000238931 -0.000773649 46 1 -0.000293408 -0.000017154 -0.000057004 47 1 0.000121091 0.000028666 -0.000020332 48 1 0.000011714 0.000033407 -0.000092063 ------------------------------------------------------------------- Cartesian Forces: Max 0.016103219 RMS 0.002676849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015005548 RMS 0.002328651 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 -- RFO/linear search Update second derivatives using D2CorX and points 123 124 125 43 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -1.00000. Iteration 1 RMS(Cart)= 0.08453704 RMS(Int)= 0.00106132 Iteration 2 RMS(Cart)= 0.00371480 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000629 RMS(Int)= 0.00000000 Iteration 4 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 3.29365 0.00121 0.00404 0.00000 0.00404 3.29769 R2 3.23911 -0.00003 0.00285 0.00000 0.00285 3.24196 R3 2.55607 -0.00052 -0.00067 0.00000 -0.00067 2.55541 R4 2.53257 0.00051 0.00172 0.00000 0.00172 2.53429 R5 2.65585 0.00103 0.00245 0.00000 0.00245 2.65830 R6 1.84047 -0.00256 -0.00278 0.00000 -0.00278 1.83769 R7 2.55134 0.00406 0.00633 0.00000 0.00633 2.55767 R8 2.74237 -0.00341 -0.00300 0.00000 -0.00300 2.73937 R9 2.53502 -0.00075 -0.00185 0.00000 -0.00185 2.53317 R10 2.46623 -0.00829 -0.01447 0.00000 -0.01447 2.45175 R11 2.60785 -0.00062 -0.00139 0.00000 -0.00139 2.60646 R12 2.50206 -0.00161 -0.00406 0.00000 -0.00406 2.49800 R13 2.48865 0.00750 0.01258 0.00000 0.01258 2.50123 R14 2.55797 0.00249 0.00328 0.00000 0.00328 2.56126 R15 2.20211 -0.01239 -0.01004 0.00000 -0.01004 2.19206 R16 2.93892 0.00339 0.00599 0.00000 0.00599 2.94491 R17 2.93485 -0.00457 -0.00767 0.00000 -0.00767 2.92718 R18 2.90397 -0.00018 -0.00128 0.00000 -0.00128 2.90269 R19 2.90662 -0.00434 -0.01129 0.00000 -0.01129 2.89532 R20 2.84788 0.00112 0.00093 0.00000 0.00093 2.84880 R21 2.06441 0.00063 0.00176 0.00000 0.00176 2.06618 R22 2.06336 -0.00055 -0.00045 0.00000 -0.00045 2.06291 R23 2.05891 -0.00001 -0.00101 0.00000 -0.00101 2.05791 R24 2.63471 -0.00092 -0.00065 0.00000 -0.00065 2.63407 R25 2.63243 0.00181 0.00345 0.00000 0.00345 2.63588 R26 2.06005 0.00060 0.00077 0.00000 0.00077 2.06082 R27 2.06365 0.00041 0.00100 0.00000 0.00100 2.06465 R28 2.06443 -0.00017 0.00005 0.00000 0.00005 2.06448 R29 2.61408 0.00028 0.00105 0.00000 0.00105 2.61512 R30 2.62632 0.00125 0.00175 0.00000 0.00175 2.62807 R31 2.04878 -0.00122 -0.00225 0.00000 -0.00225 2.04653 R32 2.57836 0.00295 0.00589 0.00000 0.00589 2.58424 R33 2.78705 0.00062 0.00164 0.00000 0.00164 2.78869 R34 2.62707 -0.00341 -0.00796 0.00000 -0.00796 2.61910 R35 2.04582 -0.00012 -0.00031 0.00000 -0.00031 2.04551 R36 2.61679 0.00008 0.00043 0.00000 0.00043 2.61722 R37 2.04732 -0.00021 -0.00053 0.00000 -0.00053 2.04679 R38 2.04049 0.00060 0.00103 0.00000 0.00103 2.04152 R39 2.03981 0.00030 0.00088 0.00000 0.00088 2.04069 R40 2.64449 0.00151 0.00213 0.00000 0.00213 2.64661 R41 2.64901 -0.00128 -0.00287 0.00000 -0.00287 2.64614 R42 2.03924 0.00113 0.00244 0.00000 0.00244 2.04168 R43 2.61453 0.00192 0.00373 0.00000 0.00373 2.61826 R44 2.05071 -0.00081 -0.00175 0.00000 -0.00175 2.04896 R45 2.61713 0.00108 0.00189 0.00000 0.00189 2.61903 R46 2.04696 0.00028 0.00048 0.00000 0.00048 2.04745 R47 2.63993 0.00293 0.00550 0.00000 0.00550 2.64543 R48 2.04821 0.00009 0.00018 0.00000 0.00018 2.04839 R49 2.63775 0.00348 0.00662 0.00000 0.00662 2.64436 R50 2.04839 0.00010 0.00020 0.00000 0.00020 2.04859 R51 2.69656 0.00608 0.01556 0.00000 0.01556 2.71212 A1 1.56202 0.00006 -0.00004 0.00000 -0.00004 1.56198 A2 1.87404 0.00011 0.00092 0.00000 0.00092 1.87496 A3 2.10209 -0.00182 -0.00458 0.00000 -0.00458 2.09751 A4 1.91300 -0.00017 -0.00196 0.00000 -0.00196 1.91104 A5 2.26119 0.00196 0.00653 0.00000 0.00653 2.26772 A6 1.94698 0.00157 0.00527 0.00000 0.00527 1.95225 A7 1.78344 0.00362 0.00874 0.00000 0.00874 1.79218 A8 1.78549 0.00261 0.00574 0.00000 0.00574 1.79123 A9 1.88472 -0.00209 -0.00914 0.00000 -0.00914 1.87558 A10 1.90978 -0.00276 -0.00811 0.00000 -0.00811 1.90167 A11 1.91460 0.00453 0.01468 0.00000 0.01468 1.92928 A12 1.89372 0.00794 0.03125 0.00000 0.03125 1.92497 A13 1.92552 -0.00340 -0.01476 0.00000 -0.01476 1.91077 A14 1.93465 -0.00417 -0.01354 0.00000 -0.01354 1.92111 A15 1.97019 -0.00664 -0.02509 0.00000 -0.02509 1.94509 A16 1.92331 0.00978 0.03738 0.00000 0.03738 1.96070 A17 1.85945 -0.00087 -0.00341 0.00000 -0.00341 1.85604 A18 1.94041 -0.00356 -0.01446 0.00000 -0.01446 1.92595 A19 1.88535 0.00339 0.01272 0.00000 0.01272 1.89807 A20 1.88075 -0.00198 -0.00646 0.00000 -0.00646 1.87429 A21 1.97829 -0.01501 -0.04624 0.00000 -0.04624 1.93205 A22 1.88556 0.00389 0.01124 0.00000 0.01124 1.89680 A23 1.85954 0.00584 0.01848 0.00000 0.01848 1.87802 A24 1.88448 0.00452 0.01594 0.00000 0.01594 1.90042 A25 1.94016 0.00330 0.00851 0.00000 0.00851 1.94867 A26 1.91479 -0.00246 -0.00770 0.00000 -0.00770 1.90709 A27 2.15491 -0.00471 -0.01023 0.00000 -0.01023 2.14468 A28 2.09435 0.00569 0.01270 0.00000 0.01270 2.10705 A29 2.03391 -0.00098 -0.00248 0.00000 -0.00248 2.03143 A30 1.92370 0.00062 0.00206 0.00000 0.00206 1.92576 A31 1.93123 -0.00098 -0.00261 0.00000 -0.00261 1.92862 A32 1.91991 -0.00075 -0.00145 0.00000 -0.00145 1.91847 A33 1.90021 0.00017 -0.00004 0.00000 -0.00004 1.90018 A34 1.89779 0.00017 0.00020 0.00000 0.00020 1.89799 A35 1.89028 0.00080 0.00189 0.00000 0.00189 1.89217 A36 1.98576 0.00081 0.00003 0.00000 0.00003 1.98579 A37 2.10038 0.00264 0.01296 0.00000 0.01296 2.11334 A38 2.19700 -0.00345 -0.01298 0.00000 -0.01298 2.18401 A39 2.08636 -0.00214 -0.00414 0.00000 -0.00414 2.08222 A40 2.04117 0.00098 0.00119 0.00000 0.00119 2.04236 A41 2.15565 0.00116 0.00294 0.00000 0.00294 2.15859 A42 2.13484 -0.00096 -0.00227 0.00000 -0.00227 2.13257 A43 2.05800 0.00094 0.00215 0.00000 0.00215 2.06015 A44 2.09033 0.00002 0.00012 0.00000 0.00012 2.09044 A45 2.00518 -0.00014 -0.00142 0.00000 -0.00142 2.00376 A46 2.08333 -0.00281 -0.00947 0.00000 -0.00947 2.07385 A47 2.19459 0.00294 0.01089 0.00000 0.01089 2.20548 A48 2.04700 0.00014 -0.00047 0.00000 -0.00047 2.04653 A49 2.11147 0.00004 0.00021 0.00000 0.00021 2.11168 A50 2.12472 -0.00018 0.00026 0.00000 0.00026 2.12498 A51 2.06468 0.00043 0.00162 0.00000 0.00162 2.06630 A52 2.12088 -0.00018 -0.00085 0.00000 -0.00085 2.12003 A53 2.09763 -0.00025 -0.00077 0.00000 -0.00077 2.09686 A54 1.93230 -0.00277 -0.00473 0.00000 -0.00473 1.92756 A55 2.14008 0.00101 0.00136 0.00000 0.00136 2.14144 A56 2.21079 0.00176 0.00337 0.00000 0.00337 2.21416 A57 1.92479 -0.00230 -0.00383 0.00000 -0.00383 1.92096 A58 2.10988 0.00092 0.00099 0.00000 0.00099 2.11087 A59 2.24842 0.00138 0.00283 0.00000 0.00283 2.25126 A60 2.06921 -0.00051 -0.00096 0.00000 -0.00096 2.06825 A61 2.08369 0.00030 0.00030 0.00000 0.00030 2.08399 A62 2.13029 0.00021 0.00066 0.00000 0.00066 2.13095 A63 2.11327 0.00234 0.00765 0.00000 0.00765 2.12093 A64 2.09247 -0.00263 -0.00772 0.00000 -0.00772 2.08475 A65 2.07744 0.00029 0.00006 0.00000 0.00006 2.07750 A66 2.01042 -0.00329 -0.00779 0.00000 -0.00779 2.00264 A67 2.11984 0.00157 0.00382 0.00000 0.00382 2.12366 A68 2.15291 0.00171 0.00397 0.00000 0.00397 2.15687 A69 2.10660 0.00022 0.00063 0.00000 0.00063 2.10724 A70 2.10104 0.00014 0.00076 0.00000 0.00076 2.10180 A71 2.07547 -0.00036 -0.00140 0.00000 -0.00140 2.07408 A72 2.10517 0.00079 0.00232 0.00000 0.00232 2.10749 A73 2.07895 -0.00052 -0.00124 0.00000 -0.00124 2.07771 A74 2.09906 -0.00028 -0.00108 0.00000 -0.00108 2.09798 A75 2.08883 -0.00021 -0.00031 0.00000 -0.00031 2.08853 A76 2.09839 0.00019 0.00065 0.00000 0.00065 2.09904 A77 2.09594 0.00001 -0.00034 0.00000 -0.00034 2.09560 A78 2.08860 0.00009 -0.00032 0.00000 -0.00032 2.08828 A79 2.09936 -0.00004 0.00052 0.00000 0.00052 2.09988 A80 2.09523 -0.00005 -0.00020 0.00000 -0.00020 2.09502 A81 2.09968 -0.00119 -0.00239 0.00000 -0.00239 2.09729 A82 2.09051 0.00071 0.00194 0.00000 0.00194 2.09246 A83 2.09299 0.00048 0.00045 0.00000 0.00045 2.09343 A84 3.14183 -0.00006 -0.00029 0.00000 -0.00029 3.14154 A85 3.14018 0.00005 0.00083 0.00000 0.00083 3.14100 D1 0.00800 0.00031 -0.00112 0.00000 -0.00112 0.00688 D2 3.13959 0.00002 -0.00061 0.00000 -0.00061 3.13898 D3 -0.00625 -0.00021 0.00096 0.00000 0.00096 -0.00529 D4 3.12169 -0.00017 0.00080 0.00000 0.00080 3.12249 D5 -2.82998 -0.00276 -0.01310 0.00000 -0.01310 -2.84308 D6 -0.77186 0.00402 0.01453 0.00000 0.01453 -0.75733 D7 1.35405 -0.00003 0.00183 0.00000 0.00183 1.35588 D8 3.03656 0.00027 0.00087 0.00000 0.00087 3.03742 D9 0.00941 0.00036 0.00043 0.00000 0.00043 0.00984 D10 -1.02803 0.00029 0.00005 0.00000 0.00005 -1.02798 D11 1.05944 -0.00070 -0.00110 0.00000 -0.00110 1.05834 D12 3.11580 0.00147 0.00570 0.00000 0.00570 3.12150 D13 1.97358 -0.00006 -0.00028 0.00000 -0.00028 1.97330 D14 -2.22214 -0.00104 -0.00143 0.00000 -0.00143 -2.22357 D15 -0.16578 0.00113 0.00537 0.00000 0.00537 -0.16041 D16 -0.01593 -0.00034 -0.00008 0.00000 -0.00008 -0.01601 D17 3.13293 -0.00024 -0.00083 0.00000 -0.00083 3.13210 D18 -3.02947 0.00011 0.00047 0.00000 0.00047 -3.02900 D19 0.11939 0.00021 -0.00028 0.00000 -0.00028 0.11911 D20 -0.00733 -0.00030 0.00096 0.00000 0.00096 -0.00637 D21 -3.13826 -0.00003 0.00025 0.00000 0.00025 -3.13802 D22 0.00237 0.00012 -0.00021 0.00000 -0.00021 0.00216 D23 -3.12608 0.00014 -0.00033 0.00000 -0.00033 -3.12641 D24 -0.00024 -0.00021 -0.00052 0.00000 -0.00052 -0.00076 D25 3.13555 -0.00016 -0.00004 0.00000 -0.00004 3.13551 D26 0.01451 0.00023 -0.00013 0.00000 -0.00013 0.01438 D27 -3.13471 0.00011 0.00064 0.00000 0.00064 -3.13407 D28 -0.00887 -0.00000 0.00044 0.00000 0.00044 -0.00843 D29 3.13865 -0.00005 -0.00005 0.00000 -0.00005 3.13860 D30 -0.92264 -0.00039 0.00164 0.00000 0.00164 -0.92100 D31 1.25842 -0.00246 -0.00778 0.00000 -0.00778 1.25064 D32 -2.98914 -0.00023 0.00226 0.00000 0.00226 -2.98688 D33 -2.99104 -0.00031 -0.00077 0.00000 -0.00077 -2.99181 D34 -0.80998 -0.00238 -0.01018 0.00000 -0.01018 -0.82016 D35 1.22564 -0.00016 -0.00015 0.00000 -0.00015 1.22550 D36 1.16964 0.00185 0.00538 0.00000 0.00538 1.17502 D37 -2.93248 -0.00022 -0.00404 0.00000 -0.00404 -2.93652 D38 -0.89686 0.00201 0.00600 0.00000 0.00600 -0.89086 D39 1.22973 0.00003 0.00050 0.00000 0.00050 1.23023 D40 -0.85836 0.00137 0.00444 0.00000 0.00444 -0.85392 D41 -2.95944 -0.00048 -0.00167 0.00000 -0.00167 -2.96111 D42 -3.00098 0.00052 0.00281 0.00000 0.00281 -2.99817 D43 1.19412 0.00186 0.00675 0.00000 0.00675 1.20087 D44 -0.90696 0.00001 0.00064 0.00000 0.00064 -0.90632 D45 -0.88408 -0.00113 -0.00390 0.00000 -0.00390 -0.88798 D46 -2.97217 0.00021 0.00005 0.00000 0.00005 -2.97212 D47 1.20994 -0.00165 -0.00607 0.00000 -0.00607 1.20387 D48 -3.07173 0.00079 0.00034 0.00000 0.00034 -3.07139 D49 0.06370 0.00079 0.00008 0.00000 0.00008 0.06378 D50 1.13730 0.00263 0.01164 0.00000 0.01164 1.14894 D51 -2.01046 0.00263 0.01139 0.00000 0.01139 -1.99907 D52 -0.96077 -0.00237 -0.00899 0.00000 -0.00899 -0.96975 D53 2.17467 -0.00237 -0.00925 0.00000 -0.00925 2.16542 D54 1.10891 0.00260 0.00965 0.00000 0.00965 1.11856 D55 -0.99386 0.00261 0.01005 0.00000 0.01005 -0.98381 D56 -3.08179 0.00272 0.01028 0.00000 0.01028 -3.07151 D57 -1.06282 -0.00255 -0.00966 0.00000 -0.00966 -1.07249 D58 3.11760 -0.00254 -0.00927 0.00000 -0.00927 3.10833 D59 1.02966 -0.00243 -0.00904 0.00000 -0.00904 1.02062 D60 -3.12295 -0.00018 -0.00117 0.00000 -0.00117 -3.12413 D61 1.05747 -0.00016 -0.00078 0.00000 -0.00078 1.05669 D62 -1.03047 -0.00005 -0.00055 0.00000 -0.00055 -1.03101 D63 1.92264 0.00271 0.00740 0.00000 0.00740 1.93003 D64 -1.23026 0.00241 0.00807 0.00000 0.00807 -1.22219 D65 -2.16257 -0.00126 -0.00840 0.00000 -0.00840 -2.17097 D66 0.96772 -0.00156 -0.00772 0.00000 -0.00772 0.96000 D67 -0.09966 -0.00038 -0.00506 0.00000 -0.00506 -0.10472 D68 3.03063 -0.00067 -0.00438 0.00000 -0.00438 3.02625 D69 -0.00443 0.00010 -0.00007 0.00000 -0.00007 -0.00450 D70 3.13116 0.00003 -0.00026 0.00000 -0.00026 3.13090 D71 -3.14006 0.00008 0.00012 0.00000 0.00012 -3.13994 D72 -0.00447 0.00001 -0.00006 0.00000 -0.00006 -0.00453 D73 -3.13308 -0.00001 0.00027 0.00000 0.00027 -3.13281 D74 0.01563 0.00011 0.00059 0.00000 0.00059 0.01622 D75 0.00277 -0.00002 -0.00001 0.00000 -0.00001 0.00276 D76 -3.13171 0.00009 0.00032 0.00000 0.00032 -3.13139 D77 3.13854 -0.00007 -0.00013 0.00000 -0.00013 3.13842 D78 -0.00152 -0.00005 -0.00012 0.00000 -0.00012 -0.00164 D79 0.00281 0.00001 0.00008 0.00000 0.00008 0.00288 D80 -3.13726 0.00003 0.00008 0.00000 0.00008 -3.13718 D81 0.00042 0.00002 0.00005 0.00000 0.00005 0.00046 D82 -3.14086 0.00003 0.00008 0.00000 0.00008 -3.14078 D83 3.13477 -0.00010 -0.00028 0.00000 -0.00028 3.13449 D84 -0.00651 -0.00008 -0.00025 0.00000 -0.00025 -0.00675 D85 0.00365 0.00011 -0.00063 0.00000 -0.00063 0.00302 D86 -3.12291 0.00008 -0.00042 0.00000 -0.00042 -3.12333 D87 3.13113 0.00003 -0.00069 0.00000 -0.00069 3.13045 D88 0.00457 0.00000 -0.00048 0.00000 -0.00048 0.00409 D89 -2.91962 0.00004 -0.00669 0.00000 -0.00669 -2.92631 D90 0.22356 -0.00000 -0.00665 0.00000 -0.00665 0.21692 D91 0.23666 0.00009 -0.00669 0.00000 -0.00669 0.22997 D92 -2.90334 0.00005 -0.00665 0.00000 -0.00665 -2.91000 D93 -3.14121 -0.00001 -0.00004 0.00000 -0.00004 -3.14125 D94 0.00069 -0.00001 -0.00002 0.00000 -0.00002 0.00068 D95 -0.00116 -0.00002 -0.00005 0.00000 -0.00005 -0.00121 D96 3.14074 -0.00003 -0.00002 0.00000 -0.00002 3.14073 D97 3.13967 -0.00001 -0.00001 0.00000 -0.00001 3.13966 D98 -0.00224 -0.00000 -0.00004 0.00000 -0.00004 -0.00228 D99 -0.00224 -0.00002 -0.00004 0.00000 -0.00004 -0.00228 D100 3.13904 -0.00002 -0.00007 0.00000 -0.00007 3.13897 D101 -3.13074 0.00001 0.00010 0.00000 0.00010 -3.13064 D102 0.02393 0.00004 0.00012 0.00000 0.00012 0.02405 D103 0.00927 0.00004 0.00006 0.00000 0.00006 0.00933 D104 -3.11924 0.00008 0.00007 0.00000 0.00007 -3.11916 D105 3.13303 -0.00000 -0.00022 0.00000 -0.00022 3.13281 D106 -0.00629 0.00002 0.00005 0.00000 0.00005 -0.00623 D107 -0.00700 -0.00004 -0.00019 0.00000 -0.00019 -0.00719 D108 3.13686 -0.00003 0.00008 0.00000 0.00008 3.13695 D109 -0.00538 -0.00001 0.00016 0.00000 0.00016 -0.00523 D110 -3.13994 -0.00001 -0.00018 0.00000 -0.00018 -3.14012 D111 3.12332 -0.00004 0.00015 0.00000 0.00015 3.12347 D112 -0.01124 -0.00003 -0.00018 0.00000 -0.00018 -0.01142 D113 0.00089 0.00001 0.00011 0.00000 0.00011 0.00100 D114 -3.13859 0.00001 0.00001 0.00000 0.00001 -3.13858 D115 3.14018 -0.00001 -0.00017 0.00000 -0.00017 3.14001 D116 0.00070 -0.00001 -0.00027 0.00000 -0.00027 0.00044 D117 -0.00088 -0.00002 -0.00023 0.00000 -0.00023 -0.00111 D118 -3.13948 -0.00001 -0.00037 0.00000 -0.00037 -3.13985 D119 3.13369 -0.00002 0.00011 0.00000 0.00011 3.13379 D120 -0.00491 -0.00001 -0.00004 0.00000 -0.00004 -0.00495 D121 0.00311 0.00002 0.00010 0.00000 0.00010 0.00321 D122 -3.14148 0.00001 0.00024 0.00000 0.00024 -3.14123 D123 -3.14059 0.00002 0.00020 0.00000 0.00020 -3.14039 D124 -0.00200 0.00001 0.00035 0.00000 0.00035 -0.00165 Item Value Threshold Converged? Maximum Force 0.015006 0.000002 NO RMS Force 0.002329 0.000001 NO Maximum Displacement 0.319334 0.000006 NO RMS Displacement 0.085562 0.000004 NO Predicted change in Energy=-3.229588D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763098 -1.701444 2.596210 2 9 0 -3.549694 -0.999406 1.766642 3 9 0 -6.991877 -0.956883 -1.398858 4 8 0 -0.814832 0.236317 -1.265773 5 7 0 -2.119042 2.019099 0.700569 6 7 0 1.555733 -1.052734 0.249915 7 7 0 -1.848848 2.725703 -0.421732 8 7 0 -3.658628 3.572120 0.623447 9 7 0 8.633000 0.990653 -1.670351 10 6 0 -1.514116 -0.222438 -0.134671 11 6 0 -0.878730 -1.580940 0.288768 12 6 0 -1.367037 0.817491 1.003883 13 6 0 -2.998752 -0.433057 -0.467698 14 6 0 -0.818901 -2.561919 -0.886627 15 6 0 0.489460 -1.408493 0.897815 16 6 0 -3.943046 -0.805897 0.487405 17 6 0 -3.470902 -0.247749 -1.767056 18 6 0 2.658962 -0.984296 1.074908 19 6 0 -5.286150 -0.988197 0.208272 20 6 0 -4.810069 -0.420052 -2.100270 21 6 0 -3.203619 2.529751 1.300449 22 6 0 2.417501 -1.300437 2.383292 23 6 0 -5.695415 -0.787371 -1.100576 24 6 0 3.953998 -0.573948 0.498521 25 6 0 -2.799186 3.644529 -0.422074 26 6 0 5.152196 -0.726509 1.207409 27 6 0 3.990388 -0.016945 -0.785690 28 6 0 6.357602 -0.323736 0.655650 29 6 0 5.190402 0.387330 -1.349010 30 6 0 6.379630 0.236313 -0.627154 31 6 0 7.625812 0.653213 -1.204214 32 1 0 -1.530263 -1.997716 1.061599 33 1 0 -0.312865 1.081551 1.107253 34 1 0 -1.734976 0.429386 1.952518 35 1 0 -0.160212 -2.178902 -1.666822 36 1 0 -1.815028 -2.714677 -1.308637 37 1 0 -0.436378 -3.527150 -0.546764 38 1 0 -1.012604 1.183144 -1.366237 39 1 0 -2.758067 0.032886 -2.532529 40 1 0 -5.983067 -1.274473 0.985464 41 1 0 -5.163980 -0.273768 -3.113426 42 1 0 -3.612937 2.120644 2.212695 43 1 0 3.102405 -1.307244 3.218164 44 1 0 -2.866854 4.390487 -1.200695 45 1 0 5.152731 -1.174185 2.194937 46 1 0 3.064082 0.097151 -1.335990 47 1 0 7.280629 -0.446647 1.210528 48 1 0 5.210042 0.820261 -2.342683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447608 0.000000 3 F 8.755261 4.676625 0.000000 4 O 4.599967 4.266382 6.292640 0.000000 5 N 5.073720 3.506372 6.083468 2.957325 0.000000 6 N 2.560117 5.326226 8.705704 3.094921 4.810740 7 N 5.960694 4.643091 6.400544 2.824648 1.353460 8 N 7.159185 4.713556 5.975963 4.773249 2.188183 9 N 9.348063 12.813715 15.748124 9.486529 11.058272 10 C 3.851087 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107466 6.372449 2.392301 3.829913 12 C 3.663061 2.940562 6.368704 2.407079 1.449611 13 C 5.014763 2.369928 4.133583 2.419605 2.855136 14 C 3.920879 4.115642 6.398762 2.823809 5.019491 15 C 1.745062 4.151744 7.838946 3.014580 4.311795 16 C 5.234201 1.352264 3.588337 3.734376 3.369425 17 C 6.251247 3.613616 3.610499 2.745963 3.613212 18 C 2.534356 6.247090 9.962880 4.363018 5.655956 19 C 6.542505 2.333222 2.343790 4.864661 4.395083 20 C 7.399938 4.108187 2.353817 4.133899 4.586478 21 C 5.942799 3.576597 5.813241 4.189467 1.340496 22 C 1.715573 6.006521 10.146876 5.111288 5.867802 23 C 7.497610 3.587481 1.341089 4.989521 4.889871 24 C 3.981632 7.621978 11.115704 5.148883 6.606552 25 C 7.097840 5.188436 6.301250 4.033038 2.089245 26 C 4.705682 8.724110 12.422730 6.530627 7.788848 27 C 4.968922 8.020752 11.039457 4.835779 6.609053 28 C 6.079665 9.992264 13.521482 7.446431 8.794566 29 C 6.287190 9.381876 12.256318 6.007709 7.764755 30 C 6.759468 10.288282 13.446801 7.222750 8.784566 31 C 8.190511 11.681142 14.707384 8.451158 10.022776 32 H 2.775304 2.360468 6.080001 3.304452 4.075758 33 H 3.334629 3.904131 7.419232 2.568588 2.075250 34 H 3.345916 2.317153 6.386586 3.352810 2.059629 35 H 4.387928 4.966737 6.945270 2.534295 5.202381 36 H 4.787610 3.925374 5.467883 3.116183 5.151502 37 H 3.827562 4.629695 7.092736 3.850180 5.928581 38 H 5.212960 4.584242 6.350786 0.972465 2.488918 39 H 6.458364 4.491678 4.493329 2.328565 3.847897 40 H 6.948925 2.570449 2.608362 5.836198 5.085221 41 H 8.352751 5.191101 2.597614 4.752798 5.392164 42 H 5.822811 3.152408 5.825095 4.845598 2.128041 43 H 2.452463 6.815578 11.105592 6.150855 6.683289 44 H 8.043921 6.190501 6.756437 4.633806 3.130097 45 H 4.439358 8.714711 12.667048 7.041153 8.081392 46 H 4.898130 7.387205 10.111244 3.882045 5.891200 47 H 6.780327 10.858669 14.518046 8.493232 9.731073 48 H 7.108232 9.845340 12.366725 6.148157 8.025838 6 7 8 9 10 6 N 0.000000 7 N 5.130192 0.000000 8 N 6.979854 2.254800 0.000000 9 N 7.612527 10.697598 12.767522 0.000000 10 C 3.203321 2.980937 4.424064 10.334112 0.000000 11 C 2.491409 4.471366 5.864629 10.046106 1.558378 12 C 3.550886 2.430184 3.603346 10.352886 1.548996 13 C 4.652128 3.361868 4.203270 11.780109 1.536037 14 C 3.034511 5.407020 6.926096 10.127854 2.553808 15 C 1.297412 4.929551 6.487559 8.869534 2.546973 16 C 5.509437 4.205281 4.389354 12.885668 2.574316 17 C 5.475695 3.644499 4.510116 12.167475 2.548399 18 C 1.379280 6.026971 7.802351 6.864838 4.411132 19 C 6.842314 5.099510 4.859803 14.184069 3.864225 20 C 6.815210 4.634878 4.968087 13.523721 3.842647 21 C 6.048905 2.199934 1.323592 12.300408 3.533912 22 C 2.314152 6.502284 7.984874 7.766179 4.791642 23 C 7.380609 5.253436 5.111352 14.449550 4.328439 24 C 2.458194 6.738515 8.669346 5.389345 5.515865 25 C 6.440587 1.321886 1.355359 11.802378 4.085026 26 C 3.736009 7.974114 9.820888 4.831785 6.818723 27 C 2.841282 6.461522 8.565891 4.832362 5.546676 28 C 4.873808 8.820751 10.747260 3.509321 7.911941 29 C 4.223880 7.475218 9.609308 3.509806 6.840833 30 C 5.069603 8.599251 10.651678 2.595181 7.922387 31 C 6.470750 9.730194 11.798261 1.159990 9.243861 32 H 3.327941 4.961094 5.978711 10.940101 2.140778 33 H 2.963421 2.720345 4.198944 9.367596 2.164663 34 H 3.990527 3.305012 3.917096 10.997051 2.197729 35 H 2.808310 5.334500 7.110450 9.347014 2.829893 36 H 4.068559 5.512303 6.830492 11.091510 2.771281 37 H 3.275048 6.411620 7.883649 10.194440 3.500351 38 H 3.769277 1.992707 4.082584 9.652317 1.934924 39 H 5.246850 3.540254 4.826735 11.463728 2.713361 40 H 7.577843 5.922278 5.387349 15.027095 4.725781 41 H 7.554693 5.218442 5.569663 13.929748 4.711382 42 H 6.374793 3.227741 2.152807 12.896430 3.924947 43 H 3.356706 7.350403 8.732257 7.730808 5.807803 44 H 7.161857 2.101101 2.150378 12.001088 4.923960 45 H 4.090997 8.430789 10.130994 5.633760 7.125991 46 H 2.472337 5.646418 7.817265 5.650043 4.743965 47 H 5.836485 9.801808 11.668869 3.492020 8.899852 48 H 4.856300 7.559676 9.748024 3.492521 7.153799 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528223 0.000000 14 C 1.532140 3.910869 3.075598 0.000000 15 C 1.507521 2.900489 3.870881 2.495283 0.000000 16 C 3.167046 3.088359 1.393887 3.838210 4.492067 17 C 3.566955 3.638556 1.394847 3.628174 4.912569 18 C 3.672773 4.411366 5.890095 4.293256 2.217667 19 C 4.447829 4.387819 2.448940 4.861246 5.831791 20 C 4.744533 4.798098 2.438510 4.689343 6.168512 21 C 4.829740 2.528403 3.456377 6.032850 5.413937 22 C 3.915463 4.550947 6.181932 4.770536 2.436321 23 C 5.075479 5.073380 2.792502 5.193764 6.529322 24 C 4.940981 5.523125 7.020980 5.352685 3.585935 25 C 5.612395 3.475132 4.082722 6.531258 6.171736 26 C 6.160034 6.702668 8.326466 6.588454 4.722505 27 C 5.225787 5.709716 7.008733 5.442090 4.126390 28 C 7.353888 7.816247 9.424182 7.674001 5.972473 29 C 6.587167 6.980054 8.277197 6.709963 5.511086 30 C 7.538243 7.937815 9.403591 7.727631 6.302779 31 C 8.918950 9.261426 10.705316 9.041633 7.719889 32 H 1.093373 2.820525 2.635026 2.149406 2.110281 33 H 2.842355 1.091646 3.462441 4.184078 2.624483 34 H 2.746386 1.088996 2.863282 4.224672 3.072184 35 H 2.167524 4.191356 3.541635 1.090540 2.755534 36 H 2.171110 4.245546 2.704472 1.092564 3.447494 37 H 2.163682 4.706011 4.018136 1.092475 2.726296 38 H 3.224457 2.424210 2.713717 3.780614 3.754826 39 H 3.754472 3.880306 2.130390 3.633507 4.938752 40 H 5.160772 5.067977 3.424295 5.641884 6.474508 41 H 5.625565 5.706124 3.422494 5.392029 7.024175 42 H 4.987896 2.864175 3.752748 6.272068 5.568966 43 H 4.950324 5.421573 7.181496 5.813791 3.495962 44 H 6.467540 4.458241 4.880703 7.254564 7.021165 45 H 6.338569 6.920459 8.607297 6.861650 4.845980 46 H 4.582750 5.062481 6.147602 4.727594 3.726330 47 H 8.289234 8.742018 10.415483 8.629880 6.866070 48 H 7.054321 7.379531 8.512971 7.064517 6.144271 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796653 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512027 4.146750 6.838805 4.231517 4.779844 22 C 6.655488 7.280580 1.367523 8.010896 8.550741 23 C 2.364916 2.384082 8.635226 1.385969 1.384973 24 C 7.900458 7.769710 1.475712 9.253982 9.142553 25 C 4.684213 4.172530 7.311522 5.295703 4.835371 26 C 9.124041 9.134248 2.510025 10.489319 10.501494 27 C 8.073573 7.529090 2.484006 9.380056 8.907225 28 C 10.313299 10.122983 3.780483 11.671273 11.503097 29 C 9.392342 8.694612 3.763632 10.680606 10.061097 30 C 10.434850 9.928075 4.269692 11.759583 11.305319 31 C 11.782574 11.147448 5.704860 13.092292 12.514230 32 H 2.751664 3.850942 4.310081 3.981706 4.821158 33 H 4.138222 4.472348 3.619465 5.461281 5.724322 34 H 2.923706 4.160191 4.698445 4.202711 5.157794 35 H 4.564611 3.834067 4.109977 5.586501 4.990250 36 H 3.376044 3.006294 5.356500 4.162984 3.855160 37 H 4.557570 4.631622 4.321696 5.525998 5.585392 38 H 3.997469 2.872514 4.912981 5.045492 4.186858 39 H 3.350781 1.082977 6.587295 3.865980 2.145394 40 H 2.151584 3.865424 8.647362 1.082440 3.409943 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413244 4.633344 7.090270 4.059833 5.146837 43 H 7.572765 8.317651 2.212348 8.917909 9.574972 44 H 5.568687 4.711567 8.037494 6.063696 5.265605 45 H 9.261990 9.535341 2.740330 10.627872 10.875427 46 H 7.296582 6.558262 2.673215 8.560906 7.928044 47 H 11.252682 11.158001 4.654811 12.618309 12.535831 48 H 9.717655 8.765318 4.630805 10.952075 10.099494 21 22 23 24 25 21 C 0.000000 22 C 6.887661 0.000000 23 C 4.793460 8.844207 0.000000 24 C 7.842673 2.537907 9.783345 0.000000 25 C 2.091263 7.715995 5.337625 8.015518 0.000000 26 C 8.968363 3.031608 11.090589 1.400527 9.218767 27 C 7.911471 3.763479 9.721497 1.400276 7.722494 28 C 9.998755 4.411699 12.189115 2.421695 10.037698 29 C 9.059205 4.946475 10.951834 2.422007 8.677676 30 C 10.040626 5.207961 12.127604 2.794165 9.793296 31 C 11.272591 6.619173 13.399296 4.229355 10.873835 32 H 4.832714 4.221127 4.846487 5.693970 5.970458 33 H 3.238991 3.841490 6.110583 4.617072 3.884519 34 H 2.644549 4.518951 5.146549 5.956947 4.136227 35 H 6.343377 4.880547 5.735457 4.918467 6.513519 36 H 6.019929 5.791781 4.337650 6.413284 6.495696 37 H 6.910562 4.657050 5.955718 5.393462 7.551913 38 H 3.704741 5.656215 5.087457 5.588545 3.184609 39 H 4.596147 7.261512 3.369174 7.389677 4.183261 40 H 4.721934 8.516111 2.161383 9.973621 6.026179 41 H 5.584354 9.420552 2.144243 9.811920 5.309300 42 H 1.080325 6.935350 4.875555 8.213265 3.150623 43 H 7.626671 1.079884 9.814450 2.942685 8.520573 44 H 3.135518 8.553127 5.900931 8.605636 1.080409 45 H 9.184108 2.744613 11.344264 2.162192 9.659282 46 H 7.221664 4.025467 8.807190 2.146568 6.913541 47 H 10.898921 5.074874 13.184651 3.404355 11.000262 48 H 9.326546 5.884767 11.093075 3.404982 8.707064 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720293 2.453951 2.454156 1.435191 32 H 6.803858 6.149269 8.073749 7.527736 8.391018 33 H 5.757257 4.827827 6.831831 6.066393 6.965062 34 H 7.023134 6.362137 8.230363 7.672204 8.516972 35 H 6.212273 4.762136 7.163618 5.942695 7.048668 36 H 7.669779 6.422935 8.738816 7.661601 8.736429 37 H 6.492524 5.654634 7.606959 6.901261 7.786404 38 H 6.948035 5.177565 7.789651 6.253871 7.489183 39 H 8.782714 6.971052 9.663699 8.043911 9.336452 40 H 11.150947 10.207261 12.381632 11.535067 12.558635 41 H 11.193662 9.449167 12.122511 10.524421 11.819334 42 H 9.270622 8.448085 10.383209 9.653440 10.557786 43 H 2.929510 4.299329 4.257943 5.300037 5.282920 44 H 9.812634 8.162074 10.524282 8.998146 10.153009 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797706 0.000000 33 H 8.279430 3.311499 0.000000 34 H 9.881265 2.593544 1.778255 0.000000 35 H 8.298016 3.058455 4.283615 4.731033 0.000000 36 H 10.024124 2.492618 4.743877 4.530638 1.775885 37 H 9.105305 2.474386 4.898077 4.856640 1.774421 38 H 8.656172 4.034876 2.572569 3.479096 3.481419 39 H 10.486857 4.306809 4.508517 4.617313 3.519986 40 H 13.918055 4.511801 6.141406 4.678099 6.462063 41 H 12.964689 5.797131 6.571479 6.157620 5.546160 42 H 11.837994 4.756411 3.632105 2.540626 6.742259 43 H 6.622841 5.156465 4.671869 5.293203 5.938649 44 H 11.138370 6.907502 4.774782 5.187892 7.120397 45 H 4.583639 6.828255 6.012000 7.076066 6.644548 46 H 4.597385 5.589714 4.282786 5.827146 3.960549 47 H 2.675785 8.947615 7.746432 9.088405 8.163699 48 H 2.675810 8.059890 6.517119 8.175256 6.188005 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979976 4.815645 0.000000 39 H 3.152196 4.691200 2.393735 0.000000 40 H 4.970879 6.179647 6.022946 4.948342 0.000000 41 H 4.520042 6.286690 4.733833 2.493972 4.298048 42 H 6.246006 7.042920 4.522100 5.254207 4.318615 43 H 6.830369 5.623669 6.644702 8.319348 9.355845 44 H 7.183407 8.308057 3.708463 4.557883 6.825089 45 H 7.949706 6.655187 7.500022 9.294444 11.201736 46 H 5.631416 5.100163 4.218966 5.944178 9.440414 47 H 9.706757 8.492925 8.835930 10.724544 13.291410 48 H 7.932002 7.348970 6.309236 8.009167 11.863818 41 42 43 44 45 41 H 0.000000 42 H 6.042061 0.000000 43 H 10.463757 7.606392 0.000000 44 H 5.539909 4.166540 9.360690 0.000000 45 H 11.637181 9.364462 2.295328 10.334875 0.000000 46 H 8.426023 7.827533 4.765933 7.323049 4.294904 47 H 13.175536 11.236774 4.714741 11.497099 2.454857 48 H 10.459984 10.014361 6.315966 8.904320 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833756 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9420293810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8999120841 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.000002 0.000003 -0.000003 Rot= 1.000000 0.000011 0.000003 -0.000005 Ang= 0.00 deg. B after Tr= 0.003697 -0.020264 0.004099 Rot= 0.999996 0.002712 -0.000384 -0.000391 Ang= 0.32 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2.66D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3121 594. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 1 cycles NFock= 1 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 0.000000468 -0.000003414 -0.000002295 2 9 0.000000429 -0.000002229 -0.000000371 3 9 -0.000000415 0.000002013 0.000000431 4 8 -0.000000436 0.000001753 0.000000489 5 7 0.000000007 -0.000000915 0.000003263 6 7 -0.000000058 -0.000000457 -0.000001430 7 7 0.000000014 0.000000534 0.000004022 8 7 0.000000246 -0.000000904 0.000005513 9 7 -0.000000442 0.000001889 -0.000000521 10 6 0.000000006 0.000000145 0.000000230 11 6 0.000000032 -0.000000305 -0.000001760 12 6 0.000000313 -0.000001350 0.000001391 13 6 -0.000000121 0.000000681 0.000000229 14 6 -0.000000260 0.000001121 -0.000003093 15 6 0.000000279 -0.000001306 -0.000001970 16 6 0.000000261 -0.000000523 -0.000000028 17 6 -0.000000435 0.000002439 0.000000545 18 6 0.000000285 -0.000001488 -0.000001706 19 6 -0.000000168 -0.000000153 -0.000000133 20 6 -0.000000461 0.000002842 0.000000659 21 6 0.000000467 -0.000001616 0.000004256 22 6 0.000000584 -0.000003272 -0.000002187 23 6 -0.000000132 0.000001522 0.000000529 24 6 0.000000082 -0.000000833 -0.000001563 25 6 0.000000095 0.000000671 0.000005671 26 6 0.000000281 -0.000001734 -0.000002088 27 6 -0.000000182 0.000000924 -0.000000808 28 6 0.000000054 -0.000001041 -0.000001840 29 6 -0.000000179 0.000001520 -0.000000453 30 6 -0.000000079 0.000000649 -0.000001072 31 6 -0.000000224 0.000001361 -0.000000775 32 1 0.000000206 -0.000001425 -0.000002071 33 1 0.000000320 -0.000001492 0.000001604 34 1 0.000000376 -0.000002561 0.000001099 35 1 -0.000000450 0.000002170 -0.000002661 36 1 -0.000000375 0.000001710 -0.000003047 37 1 -0.000000206 0.000000688 -0.000004435 38 1 -0.000000227 0.000001833 0.000001888 39 1 -0.000000496 0.000003403 0.000000829 40 1 0.000000237 -0.000001166 -0.000000172 41 1 -0.000000712 0.000004205 0.000000947 42 1 0.000000525 -0.000002821 0.000003761 43 1 0.000000712 -0.000004332 -0.000002302 44 1 -0.000000152 0.000001624 0.000006541 45 1 0.000000470 -0.000003055 -0.000002537 46 1 -0.000000299 0.000001614 -0.000000474 47 1 0.000000266 -0.000001812 -0.000002109 48 1 -0.000000508 0.000002893 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006541 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000050 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 Update second derivatives using D2CorX and points 123 124 125 43 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 Use linear search instead of GDIIS. Eigenvalues --- 0.00017 0.00321 0.00500 0.00540 0.00810 Eigenvalues --- 0.00887 0.01148 0.01204 0.01496 0.01642 Eigenvalues --- 0.01725 0.01858 0.01943 0.02086 0.02102 Eigenvalues --- 0.02150 0.02163 0.02180 0.02199 0.02204 Eigenvalues --- 0.02211 0.02217 0.02225 0.02247 0.02259 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02474 Eigenvalues --- 0.02513 0.02640 0.02814 0.03508 0.03907 Eigenvalues --- 0.04993 0.05158 0.05307 0.05532 0.05613 Eigenvalues --- 0.05696 0.06006 0.06326 0.06535 0.06879 Eigenvalues --- 0.07732 0.08153 0.08429 0.09321 0.12300 Eigenvalues --- 0.14613 0.15173 0.15476 0.15938 0.15985 Eigenvalues --- 0.15999 0.16001 0.16003 0.16005 0.16012 Eigenvalues --- 0.16039 0.16106 0.16168 0.16466 0.17124 Eigenvalues --- 0.17648 0.19424 0.21905 0.22119 0.22291 Eigenvalues --- 0.22863 0.23126 0.23299 0.23994 0.24071 Eigenvalues --- 0.24522 0.24710 0.24738 0.24937 0.25023 Eigenvalues --- 0.25445 0.25880 0.26332 0.26908 0.27492 Eigenvalues --- 0.28854 0.29478 0.29997 0.31370 0.31832 Eigenvalues --- 0.32723 0.33243 0.33746 0.34504 0.34523 Eigenvalues --- 0.34600 0.34634 0.34797 0.34874 0.35126 Eigenvalues --- 0.35452 0.35491 0.35579 0.35613 0.35665 Eigenvalues --- 0.35740 0.35788 0.36060 0.36064 0.36466 Eigenvalues --- 0.36856 0.40562 0.41661 0.42238 0.42661 Eigenvalues --- 0.42914 0.43639 0.44307 0.46030 0.46323 Eigenvalues --- 0.46704 0.46890 0.47583 0.47832 0.47974 Eigenvalues --- 0.48250 0.49162 0.49868 0.50269 0.52180 Eigenvalues --- 0.52531 0.53706 0.55552 0.56457 0.61336 Eigenvalues --- 0.63975 0.64938 1.29904 RFO step: Lambda= 0.00000000D+00 EMin= 1.70635991D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00029618 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 0.00000 0.00000 0.00001 0.00001 3.29770 R2 3.24196 0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00001 -0.00001 2.45175 R11 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 -0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84880 0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63406 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 0.00000 0.00000 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 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 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 -0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00002 0.00002 1.87497 A3 2.09751 -0.00000 0.00000 -0.00001 -0.00001 2.09750 A4 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 -0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 0.00000 -0.00001 -0.00001 1.87558 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92928 -0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 0.00000 0.00000 0.00001 0.00001 1.91077 A14 1.92111 -0.00000 0.00000 -0.00001 -0.00001 1.92110 A15 1.94509 0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00001 -0.00001 1.96068 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85605 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 -0.00000 0.00000 0.00001 0.00001 1.87430 A21 1.93205 -0.00000 0.00000 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2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06015 -0.00000 0.00000 0.00000 0.00000 2.06015 A44 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A45 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A46 2.07385 -0.00000 0.00000 -0.00000 -0.00000 2.07385 A47 2.20548 0.00000 0.00000 0.00001 0.00001 2.20549 A48 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 A49 2.11168 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06630 -0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12003 0.00000 0.00000 -0.00000 -0.00000 2.12003 A53 2.09686 -0.00000 0.00000 -0.00000 -0.00000 2.09686 A54 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21416 -0.00000 0.00000 0.00000 0.00000 2.21416 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11087 0.00000 0.00000 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3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92100 0.00000 0.00000 -0.00011 -0.00011 -0.92112 D31 1.25064 0.00000 0.00000 -0.00012 -0.00012 1.25052 D32 -2.98688 -0.00000 0.00000 -0.00012 -0.00012 -2.98700 D33 -2.99181 -0.00000 0.00000 -0.00012 -0.00012 -2.99192 D34 -0.82016 -0.00000 0.00000 -0.00012 -0.00012 -0.82029 D35 1.22550 -0.00000 0.00000 -0.00012 -0.00012 1.22538 D36 1.17502 0.00000 0.00000 -0.00011 -0.00011 1.17491 D37 -2.93652 0.00000 0.00000 -0.00012 -0.00012 -2.93664 D38 -0.89086 0.00000 0.00000 -0.00011 -0.00011 -0.89098 D39 1.23023 -0.00000 0.00000 -0.00003 -0.00003 1.23020 D40 -0.85392 -0.00000 0.00000 -0.00003 -0.00003 -0.85394 D41 -2.96111 -0.00000 0.00000 -0.00003 -0.00003 -2.96113 D42 -2.99817 0.00000 0.00000 -0.00004 -0.00004 -2.99821 D43 1.20087 0.00000 0.00000 -0.00003 -0.00003 1.20084 D44 -0.90632 0.00000 0.00000 -0.00003 -0.00003 -0.90635 D45 -0.88798 0.00000 0.00000 -0.00003 -0.00003 -0.88801 D46 -2.97212 0.00000 0.00000 -0.00003 -0.00003 -2.97215 D47 1.20387 0.00000 0.00000 -0.00003 -0.00003 1.20384 D48 -3.07139 0.00000 0.00000 -0.00008 -0.00008 -3.07147 D49 0.06378 0.00000 0.00000 -0.00009 -0.00009 0.06370 D50 1.14894 -0.00000 0.00000 -0.00008 -0.00008 1.14886 D51 -1.99907 -0.00000 0.00000 -0.00009 -0.00009 -1.99916 D52 -0.96975 0.00000 0.00000 -0.00008 -0.00008 -0.96983 D53 2.16542 0.00000 0.00000 -0.00009 -0.00009 2.16534 D54 1.11856 -0.00000 0.00000 -0.00004 -0.00004 1.11852 D55 -0.98381 -0.00000 0.00000 -0.00004 -0.00004 -0.98385 D56 -3.07151 -0.00000 0.00000 -0.00004 -0.00004 -3.07155 D57 -1.07249 -0.00000 0.00000 -0.00002 -0.00002 -1.07251 D58 3.10833 -0.00000 0.00000 -0.00002 -0.00002 3.10830 D59 1.02062 -0.00000 0.00000 -0.00003 -0.00003 1.02060 D60 -3.12413 0.00000 0.00000 -0.00003 -0.00003 -3.12416 D61 1.05669 0.00000 0.00000 -0.00003 -0.00003 1.05666 D62 -1.03101 0.00000 0.00000 -0.00003 -0.00003 -1.03105 D63 1.93003 -0.00000 0.00000 -0.00014 -0.00014 1.92990 D64 -1.22219 -0.00000 0.00000 -0.00015 -0.00015 -1.22234 D65 -2.17097 -0.00000 0.00000 -0.00014 -0.00014 -2.17111 D66 0.96000 0.00000 0.00000 -0.00016 -0.00016 0.95984 D67 -0.10472 -0.00000 0.00000 -0.00014 -0.00014 -0.10486 D68 3.02625 0.00000 0.00000 -0.00016 -0.00016 3.02609 D69 -0.00450 0.00000 0.00000 0.00001 0.00001 -0.00449 D70 3.13090 -0.00000 0.00000 0.00000 0.00000 3.13091 D71 -3.13994 0.00000 0.00000 0.00002 0.00002 -3.13992 D72 -0.00453 0.00000 0.00000 0.00001 0.00001 -0.00452 D73 -3.13281 0.00000 0.00000 0.00000 0.00000 -3.13281 D74 0.01622 -0.00000 0.00000 0.00000 0.00000 0.01622 D75 0.00276 -0.00000 0.00000 -0.00001 -0.00001 0.00276 D76 -3.13139 -0.00000 0.00000 -0.00001 -0.00001 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00001 -0.00001 3.13841 D78 -0.00164 -0.00000 0.00000 -0.00001 -0.00001 -0.00165 D79 0.00288 -0.00000 0.00000 -0.00001 -0.00001 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 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0.00001 0.00001 3.13380 D120 -0.00495 0.00000 0.00000 0.00001 0.00001 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 0.00000 0.00000 -0.00001 -0.00001 -3.14124 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001278 0.000006 NO RMS Displacement 0.000296 0.000004 NO Predicted change in Energy=-5.668591D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763145 -1.701087 2.596327 2 9 0 -3.549793 -0.999737 1.766520 3 9 0 -6.991747 -0.957030 -1.399227 4 8 0 -0.814782 0.236545 -1.265532 5 7 0 -2.119256 2.019116 0.700802 6 7 0 1.555776 -1.052654 0.249954 7 7 0 -1.848862 2.725881 -0.421351 8 7 0 -3.659008 3.571962 0.623461 9 7 0 8.633112 0.990098 -1.670711 10 6 0 -1.514137 -0.222334 -0.134525 11 6 0 -0.878690 -1.580821 0.288875 12 6 0 -1.367233 0.817522 1.004118 13 6 0 -2.998730 -0.433024 -0.467695 14 6 0 -0.818836 -2.561769 -0.886543 15 6 0 0.489502 -1.408318 0.897899 16 6 0 -3.943064 -0.806079 0.487280 17 6 0 -3.470802 -0.247553 -1.767060 18 6 0 2.659015 -0.984150 1.074932 19 6 0 -5.286135 -0.988450 0.208023 20 6 0 -4.809931 -0.419912 -2.100395 21 6 0 -3.204054 2.529563 1.300455 22 6 0 2.417554 -1.300136 2.383355 23 6 0 -5.695320 -0.787459 -1.100822 24 6 0 3.954063 -0.573928 0.498478 25 6 0 -2.799306 3.644596 -0.421833 26 6 0 5.152250 -0.726320 1.207423 27 6 0 3.990479 -0.017232 -0.785865 28 6 0 6.357668 -0.323688 0.655585 29 6 0 5.190505 0.386898 -1.349264 30 6 0 6.379721 0.236047 -0.627354 31 6 0 7.625915 0.652792 -1.204501 32 1 0 -1.530193 -1.997643 1.061706 33 1 0 -0.313087 1.081630 1.107628 34 1 0 -1.735260 0.429334 1.952684 35 1 0 -0.160203 -2.178691 -1.666755 36 1 0 -1.814968 -2.714587 -1.308520 37 1 0 -0.436233 -3.526981 -0.546717 38 1 0 -1.012524 1.183387 -1.365906 39 1 0 -2.757937 0.033259 -2.532439 40 1 0 -5.983082 -1.274900 0.985124 41 1 0 -5.163781 -0.273497 -3.113553 42 1 0 -3.613556 2.120303 2.212551 43 1 0 3.102463 -1.306882 3.218223 44 1 0 -2.866860 4.390642 -1.200381 45 1 0 5.152770 -1.173751 2.195062 46 1 0 3.064184 0.096735 -1.336211 47 1 0 7.280683 -0.446468 1.210511 48 1 0 5.210163 0.819584 -2.343042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447685 0.000000 3 F 8.755366 4.676626 0.000000 4 O 4.599807 4.266382 6.292646 0.000000 5 N 5.073576 3.506517 6.083481 2.957310 0.000000 6 N 2.560116 5.326312 8.705693 3.094879 4.810914 7 N 5.960454 4.643293 6.400730 2.824669 1.353461 8 N 7.159098 4.713698 5.975801 4.773146 2.188183 9 N 9.348074 12.813945 15.748055 9.486555 11.058770 10 C 3.851010 2.891750 5.669521 1.406714 2.467395 11 C 2.834505 3.107391 6.372462 2.392297 3.829913 12 C 3.662927 2.940622 6.368694 2.407083 1.449610 13 C 5.014770 2.369926 4.133585 2.419606 2.855144 14 C 3.920946 4.115435 6.398661 2.823864 5.019488 15 C 1.745065 4.151788 7.838975 3.014492 4.311818 16 C 5.234264 1.352265 3.588337 3.734376 3.369510 17 C 6.251257 3.613614 3.610500 2.745965 3.613143 18 C 2.534357 6.247226 9.962902 4.362927 5.656100 19 C 6.542602 2.333222 2.343790 4.864665 4.395157 20 C 7.399985 4.108184 2.353817 4.133902 4.586425 21 C 5.942757 3.576690 5.813023 4.189373 1.340495 22 C 1.715572 6.006659 10.146950 5.111140 5.867799 23 C 7.497693 3.587478 1.341090 4.989526 4.889882 24 C 3.981635 7.622145 11.115701 5.148833 6.606817 25 C 7.097653 5.188637 6.301336 4.032986 2.089249 26 C 4.705684 8.724270 12.422742 6.530550 7.789024 27 C 4.968931 8.020952 11.039417 4.835805 6.609520 28 C 6.079670 9.992447 13.521474 7.446381 8.794829 29 C 6.287200 9.382093 12.256260 6.007753 7.765277 30 C 6.759478 10.288491 13.446761 7.222752 8.784985 31 C 8.190521 11.681363 14.707327 8.451174 10.023242 32 H 2.775321 2.360373 6.080102 3.304458 4.075734 33 H 3.334369 3.904163 7.419229 2.568609 2.075244 34 H 3.345892 2.317203 6.386547 3.352814 2.059629 35 H 4.388000 4.966551 6.945072 2.534328 5.202385 36 H 4.787659 3.925073 5.467749 3.116312 5.151496 37 H 3.827678 4.629501 7.092685 3.850210 5.928580 38 H 5.212723 4.584305 6.350874 0.972464 2.488892 39 H 6.458345 4.491677 4.493327 2.328568 3.847777 40 H 6.949042 2.570446 2.608367 5.836201 5.085325 41 H 8.352796 5.191098 2.597613 4.752801 5.392078 42 H 5.822871 3.152405 5.824697 4.845486 2.128040 43 H 2.452460 6.815738 11.105688 6.150693 6.683264 44 H 8.043699 6.190726 6.756615 4.633767 3.130103 45 H 4.439359 8.714846 12.667091 7.041046 8.081435 46 H 4.898142 7.387413 10.111189 3.882128 5.891776 47 H 6.780329 10.858842 14.518046 8.493165 9.731278 48 H 7.108243 9.845570 12.366639 6.148246 8.026472 6 7 8 9 10 6 N 0.000000 7 N 5.130257 0.000000 8 N 6.980011 2.254798 0.000000 9 N 7.612521 10.697927 12.768143 0.000000 10 C 3.203376 2.980987 4.423991 10.334241 0.000000 11 C 2.491405 4.471391 5.864579 10.046093 1.558379 12 C 3.551099 2.430177 3.603342 10.353328 1.548996 13 C 4.652148 3.361997 4.203154 11.780164 1.536036 14 C 3.034442 5.407087 6.925990 10.127686 2.553807 15 C 1.297409 4.929499 6.487575 8.869529 2.546964 16 C 5.509480 4.205477 4.389360 12.885783 2.574313 17 C 5.475675 3.644576 4.509846 12.167408 2.548401 18 C 1.379282 6.026952 7.802525 6.864841 4.411162 19 C 6.842340 5.099726 4.859783 14.184137 3.864226 20 C 6.815184 4.634990 4.967804 13.523615 3.842648 21 C 6.049116 2.199933 1.323594 12.301069 3.533826 22 C 2.314153 6.502114 7.984934 7.766195 4.791614 23 C 7.380605 5.253616 5.111191 14.449515 4.328440 24 C 2.458195 6.738603 8.669653 5.389347 5.515933 25 C 6.440667 1.321886 1.355361 11.802807 4.085016 26 C 3.736023 7.974094 9.821126 4.831786 6.818764 27 C 2.841267 6.461845 8.566397 4.832361 5.546810 28 C 4.873817 8.820816 10.747600 3.509321 7.912007 29 C 4.223869 7.475597 9.609899 3.509804 6.840978 30 C 5.069602 8.599494 10.652180 2.595180 7.922499 31 C 6.470747 9.730489 11.798833 1.159989 9.243984 32 H 3.327935 4.961118 5.978663 10.940086 2.140782 33 H 2.963683 2.720284 4.198971 9.368139 2.164668 34 H 3.990801 3.305008 3.917111 10.997572 2.197728 35 H 2.808259 5.334551 7.110326 9.346851 2.829876 36 H 4.068511 5.512432 6.830354 11.091359 2.771297 37 H 3.274917 6.411670 7.883565 10.194135 3.500353 38 H 3.769224 1.992720 4.082493 9.652387 1.934933 39 H 5.246813 3.540243 4.826391 11.463600 2.713367 40 H 7.577879 5.922516 5.387411 15.027203 4.725778 41 H 7.554648 5.218516 5.569307 13.929563 4.711383 42 H 6.375063 3.227740 2.152809 12.897208 3.924828 43 H 3.356708 7.350190 8.732319 7.730840 5.807766 44 H 7.161889 2.101104 2.150380 12.001428 4.923968 45 H 4.091024 8.430635 10.131099 5.633758 7.125996 46 H 2.472308 5.646893 7.817853 5.650040 4.744141 47 H 5.836496 9.801804 11.669158 3.492024 8.899900 48 H 4.856280 7.560205 9.748739 3.492518 7.153975 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526738 2.528216 0.000000 14 C 1.532138 3.910875 3.075536 0.000000 15 C 1.507520 2.900536 3.870891 2.495282 0.000000 16 C 3.167014 3.088383 1.393885 3.838051 4.492098 17 C 3.567004 3.638518 1.394848 3.628199 4.912574 18 C 3.672773 4.411543 5.890120 4.293218 2.217667 19 C 4.447809 4.387835 2.448941 4.861086 5.831826 20 C 4.744573 4.798063 2.438510 4.689331 6.168525 21 C 4.829686 2.528401 3.456217 6.032734 5.413992 22 C 3.915463 4.550976 6.181949 4.770552 2.436322 23 C 5.075491 5.073369 2.792504 5.193668 6.529347 24 C 4.940979 5.523405 7.021016 5.352603 3.585935 25 C 5.612384 3.475128 4.082752 6.531247 6.171701 26 C 6.160044 6.702868 8.326494 6.588432 4.722515 27 C 5.225771 5.710160 7.008791 5.441904 4.126381 28 C 7.353892 7.816516 9.424218 7.673941 5.972479 29 C 6.587150 6.980528 8.277258 6.709764 5.511078 30 C 7.538237 7.938206 9.403642 7.727495 6.302778 31 C 8.918940 9.261848 10.705370 9.041478 7.719886 32 H 1.093373 2.820466 2.635090 2.149404 2.110285 33 H 2.842342 1.091646 3.462440 4.184119 2.624495 34 H 2.746397 1.088996 2.863259 4.224658 3.072312 35 H 2.167524 4.191393 3.541516 1.090540 2.755547 36 H 2.171109 4.245534 2.704406 1.092564 3.447493 37 H 2.163682 4.706013 4.018109 1.092475 2.726286 38 H 3.224447 2.424188 2.713776 3.780673 3.754707 39 H 3.754549 3.880253 2.130392 3.633629 4.938747 40 H 5.160733 5.068003 3.424295 5.641684 6.474546 41 H 5.625621 5.706077 3.422494 5.392059 7.024185 42 H 4.987819 2.864178 3.752493 6.271892 5.569071 43 H 4.950323 5.421580 7.181515 5.813814 3.495963 44 H 6.467540 4.458237 4.880776 7.254579 7.021102 45 H 6.338594 6.920547 8.607317 6.861703 4.846001 46 H 4.582723 5.063016 6.147673 4.727334 3.726314 47 H 8.289242 8.742238 10.415511 8.629852 6.866078 48 H 7.054294 7.380083 8.513042 7.064261 6.144257 16 17 18 19 20 16 C 0.000000 17 C 2.370028 0.000000 18 C 6.630573 6.796628 0.000000 19 C 1.383865 2.783040 7.992306 0.000000 20 C 2.756201 1.390714 8.135492 2.424623 0.000000 21 C 3.511965 4.146465 6.839051 4.231416 4.779542 22 C 6.655573 7.280564 1.367524 8.010994 8.550751 23 C 2.364914 2.384083 8.635249 1.385967 1.384974 24 C 7.900547 7.769672 1.475713 9.254050 9.142508 25 C 4.684355 4.172453 7.311557 5.295862 4.835329 26 C 9.124128 9.134210 2.510030 10.489394 10.501457 27 C 8.073678 7.529044 2.484007 9.380119 8.907151 28 C 10.313395 10.122936 3.780488 11.671348 11.503040 29 C 9.392454 8.694557 3.763634 10.680670 10.061007 30 C 10.434957 9.928021 4.269697 11.759653 11.305239 31 C 11.782686 11.147386 5.704864 13.092361 12.514135 32 H 2.751679 3.851064 4.310083 3.981751 4.821286 33 H 4.138238 4.472328 3.619656 5.461293 5.724303 34 H 2.923706 4.160142 4.698727 4.202698 5.157739 35 H 4.564425 3.833983 4.109959 5.586291 4.990122 36 H 3.375810 3.006377 5.356471 4.162746 3.855179 37 H 4.557447 4.631684 4.321608 5.525877 5.585430 38 H 3.997542 2.872567 4.912851 5.045579 4.186924 39 H 3.350779 1.082976 6.587232 3.865980 2.145391 40 H 2.151584 3.865424 8.647453 1.082440 3.409944 41 H 3.839244 2.163306 8.901942 3.399852 1.083114 42 H 3.413041 4.632971 7.090625 4.059556 5.146407 43 H 7.572866 8.317634 2.212351 8.918031 9.574987 44 H 5.568872 4.711552 8.037458 6.063920 5.265642 45 H 9.262068 9.535316 2.740338 10.627954 10.875415 46 H 7.296693 6.558217 2.673215 8.560964 7.927962 47 H 11.252772 11.157954 4.654814 12.618385 12.535779 48 H 9.717771 8.765255 4.630805 10.952132 10.099382 21 22 23 24 25 21 C 0.000000 22 C 6.887796 0.000000 23 C 4.793242 8.844267 0.000000 24 C 7.843052 2.537913 9.783351 0.000000 25 C 2.091267 7.715898 5.337700 8.015667 0.000000 26 C 8.968682 3.031607 11.090605 1.400528 9.218819 27 C 7.912029 3.763494 9.721479 1.400276 7.722867 28 C 9.999171 4.411705 12.189117 2.421697 10.037842 29 C 9.059837 4.946492 10.951805 2.422009 8.678122 30 C 10.041186 5.207974 12.127587 2.794168 9.793619 31 C 11.273212 6.619188 13.399268 4.229358 10.874221 32 H 4.832640 4.221135 4.846582 5.693967 5.970461 33 H 3.239040 3.841443 6.110579 4.617414 3.884499 34 H 2.644565 4.519115 5.146510 5.957319 4.136235 35 H 6.343266 4.880582 5.735271 4.918402 6.513476 36 H 6.019753 5.791792 4.337522 6.413219 6.495718 37 H 6.910470 4.657066 5.955671 5.393297 7.551902 38 H 3.704656 5.655995 5.087542 5.588477 3.184559 39 H 4.595828 7.261452 3.369173 7.389593 4.183076 40 H 4.721902 8.516241 2.161383 9.973717 6.026392 41 H 5.584008 9.420542 2.144243 9.811835 5.309195 42 H 1.080325 6.935623 4.875168 8.213756 3.150627 43 H 7.626814 1.079885 9.814527 2.942696 8.520447 44 H 3.135522 8.552961 5.901088 8.605700 1.080409 45 H 9.184300 2.744602 11.344300 2.162195 9.659199 46 H 7.222290 4.025487 8.807163 2.146568 6.914038 47 H 10.899292 5.074873 13.184658 3.404356 11.000342 48 H 9.327280 5.884786 11.093028 3.404981 8.707659 26 27 28 29 30 26 C 0.000000 27 C 2.413652 0.000000 28 C 1.385522 2.788418 0.000000 29 C 2.788793 1.385931 2.426236 0.000000 30 C 2.408162 2.407853 1.399901 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454154 1.435191 32 H 6.803862 6.149257 8.073748 7.527722 8.391009 33 H 5.757478 4.828405 6.832147 6.067001 6.965548 34 H 7.023442 6.362637 8.230734 7.672736 8.517445 35 H 6.212281 4.761935 7.163584 5.942485 7.048540 36 H 7.669765 6.422780 8.738769 7.661431 8.736312 37 H 6.492446 5.654317 7.606820 6.900921 7.786149 38 H 6.947910 5.177642 7.789572 6.253978 7.489206 39 H 8.782630 6.970953 9.663600 8.043799 9.336341 40 H 11.151053 10.207352 12.381741 11.535163 12.558740 41 H 11.193586 9.449035 12.122405 10.524261 11.819190 42 H 9.271079 8.448722 10.383763 9.654155 10.558459 43 H 2.929504 4.299359 4.257951 5.300071 5.282946 44 H 9.812591 8.162369 10.524325 8.998515 10.153240 45 H 1.084262 3.402115 2.131754 3.872893 3.385111 46 H 3.392272 1.083462 3.871826 2.146068 3.393327 47 H 2.146754 3.872364 1.083963 3.408195 2.157617 48 H 3.872851 2.147718 3.408166 1.084066 2.156841 31 32 33 34 35 31 C 0.000000 32 H 9.797694 0.000000 33 H 8.279951 3.311401 0.000000 34 H 9.881768 2.593475 1.778253 0.000000 35 H 8.297867 3.058456 4.283721 4.731061 0.000000 36 H 10.023987 2.492605 4.743910 4.530568 1.775884 37 H 9.105021 2.474399 4.898093 4.856635 1.774419 38 H 8.656224 4.034877 2.572536 3.479078 3.481455 39 H 10.486735 4.306948 4.508488 4.617259 3.519994 40 H 13.918162 4.511811 6.141423 4.678096 6.461828 41 H 12.964521 5.797278 6.571451 6.157556 5.546060 42 H 11.838730 4.756293 3.632188 2.540650 6.742107 43 H 6.622871 5.156473 4.671785 5.293353 5.938691 44 H 11.138665 6.907525 4.774749 5.187900 7.120368 45 H 4.583637 6.828272 6.012059 7.076269 6.644638 46 H 4.597383 5.589698 4.283495 5.827702 3.960239 47 H 2.675787 8.947616 7.746678 9.088733 8.163702 48 H 2.675808 8.059869 6.517828 8.175846 6.187718 36 37 38 39 40 36 H 0.000000 37 H 1.772353 0.000000 38 H 3.980126 4.815677 0.000000 39 H 3.152432 4.691344 2.393754 0.000000 40 H 4.970582 6.179477 6.023036 4.948342 0.000000 41 H 4.520134 6.286773 4.733889 2.493968 4.298048 42 H 6.245720 7.042780 4.522005 5.253833 4.318406 43 H 6.830385 5.623698 6.644456 8.319278 9.356007 44 H 7.183485 8.308067 3.708429 4.557744 6.825367 45 H 7.949757 6.655224 7.499830 9.294377 11.201848 46 H 5.631200 5.099758 4.219152 5.944080 9.440498 47 H 9.706737 8.492833 8.835816 10.724445 13.291522 48 H 7.931776 7.348551 6.309436 8.009045 11.863907 41 42 43 44 45 41 H 0.000000 42 H 6.041594 0.000000 43 H 10.463750 7.606699 0.000000 44 H 5.539880 4.166545 9.360483 0.000000 45 H 11.637142 9.364805 2.295287 10.334698 0.000000 46 H 8.425878 7.828202 4.765970 7.323481 4.294905 47 H 13.175437 11.237297 4.714737 11.497072 2.454851 48 H 10.459791 10.015154 6.316006 8.904854 4.956921 46 47 48 46 H 0.000000 47 H 4.955777 0.000000 48 H 2.478194 4.303217 0.000000 Symmetry turned off 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 0.0596625 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9370354797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8949180473 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= 0.000005 -0.000015 -0.000023 Rot= 1.000000 0.000006 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 559. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2946 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3610 233. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600463 A.U. after 5 cycles NFock= 5 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 0.000000196 -0.000003367 -0.000002355 2 9 0.000000246 -0.000002199 -0.000000199 3 9 0.000000477 0.000002013 0.000000729 4 8 -0.000000065 0.000001600 0.000001028 5 7 -0.000000250 -0.000001300 0.000000506 6 7 0.000002787 0.000000034 -0.000001705 7 7 0.000001543 -0.000000099 0.000001557 8 7 -0.000000000 -0.000001912 0.000005916 9 7 0.000000570 0.000002432 -0.000000963 10 6 0.000000354 -0.000000458 -0.000000204 11 6 -0.000000804 0.000000806 -0.000002201 12 6 0.000000524 -0.000001332 0.000001987 13 6 -0.000000006 0.000001433 -0.000001230 14 6 0.000000117 0.000000682 -0.000003894 15 6 -0.000001060 -0.000003089 -0.000000207 16 6 -0.000001021 -0.000001116 0.000001619 17 6 -0.000000174 0.000002597 0.000001161 18 6 -0.000000288 -0.000001684 -0.000001443 19 6 0.000001326 -0.000000072 0.000001209 20 6 -0.000000797 0.000002718 0.000000869 21 6 -0.000000102 0.000001887 0.000004663 22 6 0.000001134 -0.000003167 -0.000003167 23 6 -0.000001189 0.000002018 -0.000001429 24 6 0.000000363 -0.000000868 -0.000001118 25 6 -0.000000696 -0.000000555 0.000009144 26 6 -0.000000091 -0.000001646 -0.000002332 27 6 -0.000000070 0.000001161 -0.000001508 28 6 -0.000000460 -0.000001532 -0.000000533 29 6 -0.000001122 0.000001236 -0.000000429 30 6 -0.000000261 0.000001030 -0.000001601 31 6 -0.000000729 0.000000850 -0.000000551 32 1 0.000000271 -0.000001242 -0.000002219 33 1 0.000000223 -0.000001150 0.000001779 34 1 0.000000287 -0.000002861 0.000001294 35 1 -0.000000341 0.000002266 -0.000002612 36 1 -0.000000257 0.000001725 -0.000002877 37 1 -0.000000227 0.000000771 -0.000004394 38 1 -0.000000793 0.000001888 0.000001968 39 1 -0.000000549 0.000003150 0.000000437 40 1 0.000000032 -0.000001175 -0.000000252 41 1 -0.000000703 0.000004136 0.000000962 42 1 0.000000464 -0.000002469 0.000003687 43 1 0.000000628 -0.000004107 -0.000002543 44 1 0.000000012 0.000001084 0.000006654 45 1 0.000000441 -0.000003107 -0.000002512 46 1 -0.000000035 0.000001656 -0.000000328 47 1 0.000000566 -0.000001882 -0.000002114 48 1 -0.000000471 0.000003216 -0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009144 RMS 0.000001971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002767 RMS 0.000000518 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 43 126 127 DE= 1.01D-09 DEPred=-5.67D-11 R=-1.79D+01 Trust test=-1.79D+01 RLast= 7.90D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00295 0.00346 0.00500 0.00520 0.00613 Eigenvalues --- 0.00794 0.00992 0.01201 0.01489 0.01523 Eigenvalues --- 0.01693 0.01856 0.01929 0.02080 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02197 0.02205 Eigenvalues --- 0.02213 0.02223 0.02225 0.02246 0.02255 Eigenvalues --- 0.02263 0.02278 0.02287 0.02321 0.02475 Eigenvalues --- 0.02514 0.02630 0.02785 0.03531 0.03929 Eigenvalues --- 0.05013 0.05155 0.05301 0.05517 0.05613 Eigenvalues --- 0.05696 0.05997 0.06372 0.06537 0.06919 Eigenvalues --- 0.07778 0.08262 0.08429 0.09323 0.12282 Eigenvalues --- 0.14623 0.15162 0.15500 0.15910 0.15973 Eigenvalues --- 0.15998 0.16001 0.16004 0.16009 0.16012 Eigenvalues --- 0.16040 0.16105 0.16169 0.16464 0.17079 Eigenvalues --- 0.17405 0.19411 0.21838 0.22110 0.22224 Eigenvalues --- 0.22860 0.23121 0.23293 0.24010 0.24089 Eigenvalues --- 0.24461 0.24727 0.24772 0.24897 0.25037 Eigenvalues --- 0.25415 0.25884 0.26315 0.26913 0.27515 Eigenvalues --- 0.28785 0.29451 0.30006 0.31355 0.31871 Eigenvalues --- 0.32721 0.33293 0.33754 0.34507 0.34524 Eigenvalues --- 0.34598 0.34682 0.34872 0.34989 0.35194 Eigenvalues --- 0.35461 0.35491 0.35578 0.35615 0.35665 Eigenvalues --- 0.35738 0.35790 0.36060 0.36070 0.36540 Eigenvalues --- 0.36980 0.40616 0.41573 0.42323 0.42663 Eigenvalues --- 0.42922 0.43635 0.44331 0.46066 0.46545 Eigenvalues --- 0.46709 0.46898 0.47625 0.47856 0.48001 Eigenvalues --- 0.48266 0.49171 0.50008 0.50351 0.52196 Eigenvalues --- 0.52542 0.53614 0.55546 0.56437 0.61327 Eigenvalues --- 0.63857 0.65633 1.29334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 RFO step: Lambda=-3.30293360D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.06091 0.93909 Iteration 1 RMS(Cart)= 0.00027876 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29770 -0.00000 -0.00000 0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 -0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 -0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 -0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00001 -0.00000 0.00001 2.45175 R11 2.60646 -0.00000 -0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 -0.00000 0.00000 2.19206 R16 2.94491 0.00000 -0.00000 0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 -0.00000 0.00000 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63406 0.00000 0.00000 -0.00000 0.00000 2.63406 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 -0.00000 -0.00000 -0.00000 2.06082 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 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61512 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 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58424 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 2.04551 0.00000 0.00000 -0.00000 0.00000 2.04551 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 2.64661 -0.00000 -0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 0.00000 0.00000 -0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 -0.00000 0.00000 2.71212 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87497 -0.00000 -0.00001 0.00000 -0.00001 1.87496 A3 2.09750 -0.00000 0.00001 -0.00000 0.00001 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 -0.00000 0.00000 -0.00000 2.26772 A6 1.95225 -0.00000 -0.00000 0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 -0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 -0.00000 -0.00000 0.00000 -0.00000 1.79123 A9 1.87558 -0.00000 0.00000 0.00000 0.00001 1.87558 A10 1.90168 -0.00000 -0.00000 0.00000 -0.00000 1.90167 A11 1.92928 0.00000 -0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 0.00000 1.92497 A13 1.91077 0.00000 -0.00001 0.00000 -0.00001 1.91077 A14 1.92110 -0.00000 0.00001 -0.00000 0.00001 1.92111 A15 1.94509 -0.00000 0.00000 -0.00000 0.00000 1.94509 A16 1.96068 0.00000 0.00001 -0.00000 0.00001 1.96069 A17 1.85605 -0.00000 -0.00000 0.00000 -0.00000 1.85604 A18 1.92595 -0.00000 -0.00000 0.00000 -0.00000 1.92595 A19 1.89807 0.00000 -0.00000 0.00000 0.00000 1.89807 A20 1.87430 -0.00000 -0.00001 -0.00000 -0.00001 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 0.00000 1.93205 A22 1.89679 0.00000 0.00001 0.00000 0.00001 1.89680 A23 1.87802 0.00000 -0.00000 -0.00000 -0.00000 1.87802 A24 1.90043 -0.00000 -0.00001 0.00000 -0.00001 1.90042 A25 1.94867 0.00000 0.00000 -0.00000 0.00000 1.94867 A26 1.90709 -0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 -0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 -0.00000 -0.00000 0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 -0.00000 -0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 -0.00000 -0.00000 0.00000 -0.00000 1.91847 A33 1.90018 0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 0.00000 0.00000 -0.00000 0.00000 1.89799 A35 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 -0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11334 -0.00000 -0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 -0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 -0.00000 0.00000 2.13257 A43 2.06015 0.00000 -0.00000 -0.00000 -0.00000 2.06015 A44 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A45 2.00376 0.00000 0.00000 -0.00000 0.00000 2.00376 A46 2.07385 0.00000 0.00000 -0.00000 0.00000 2.07385 A47 2.20549 -0.00000 -0.00000 0.00000 -0.00000 2.20548 A48 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 A49 2.11167 0.00000 0.00000 -0.00000 0.00000 2.11168 A50 2.12498 -0.00000 -0.00000 0.00000 -0.00000 2.12498 A51 2.06630 -0.00000 -0.00000 -0.00000 -0.00000 2.06630 A52 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A53 2.09686 0.00000 0.00000 -0.00000 0.00000 2.09686 A54 1.92756 0.00000 0.00000 -0.00000 0.00000 1.92756 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21416 -0.00000 -0.00000 -0.00000 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2.08853 -0.00000 -0.00000 0.00000 -0.00000 2.08853 A76 2.09904 0.00000 0.00000 -0.00000 0.00000 2.09904 A77 2.09560 -0.00000 -0.00000 -0.00000 -0.00000 2.09560 A78 2.08828 -0.00000 -0.00000 0.00000 -0.00000 2.08828 A79 2.09988 0.00000 0.00000 -0.00000 0.00000 2.09988 A80 2.09502 0.00000 -0.00000 -0.00000 -0.00000 2.09502 A81 2.09729 -0.00000 0.00000 -0.00000 0.00000 2.09729 A82 2.09246 -0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09343 0.00000 0.00000 -0.00000 0.00000 2.09343 A84 3.14154 0.00000 -0.00000 0.00000 0.00000 3.14154 A85 3.14101 -0.00000 -0.00001 -0.00000 -0.00001 3.14100 D1 0.00688 0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13896 0.00000 0.00001 0.00000 0.00002 3.13898 D3 -0.00530 0.00000 0.00001 0.00000 0.00001 -0.00529 D4 3.12251 -0.00000 -0.00002 -0.00000 -0.00002 3.12249 D5 -2.84297 -0.00000 -0.00010 0.00000 -0.00010 -2.84307 D6 -0.75723 0.00000 -0.00010 0.00000 -0.00009 -0.75732 D7 1.35598 -0.00000 -0.00009 0.00000 -0.00009 1.35589 D8 3.03736 0.00000 0.00006 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0.01437 D27 -3.13408 -0.00000 0.00001 -0.00000 0.00000 -3.13407 D28 -0.00843 0.00000 0.00001 0.00000 0.00001 -0.00842 D29 3.13860 -0.00000 -0.00000 0.00000 -0.00000 3.13860 D30 -0.92112 0.00000 0.00011 0.00000 0.00011 -0.92101 D31 1.25052 0.00000 0.00011 0.00000 0.00012 1.25064 D32 -2.98700 0.00000 0.00011 0.00000 0.00011 -2.98689 D33 -2.99192 0.00000 0.00011 0.00000 0.00011 -2.99181 D34 -0.82029 0.00000 0.00012 0.00000 0.00012 -0.82017 D35 1.22538 0.00000 0.00011 0.00000 0.00011 1.22549 D36 1.17491 0.00000 0.00010 0.00000 0.00011 1.17502 D37 -2.93664 0.00000 0.00011 0.00000 0.00012 -2.93653 D38 -0.89098 0.00000 0.00011 0.00000 0.00011 -0.89087 D39 1.23020 -0.00000 0.00003 -0.00000 0.00003 1.23023 D40 -0.85394 0.00000 0.00003 -0.00000 0.00002 -0.85392 D41 -2.96113 0.00000 0.00003 -0.00000 0.00002 -2.96111 D42 -2.99821 -0.00000 0.00003 -0.00000 0.00003 -2.99817 D43 1.20084 0.00000 0.00003 -0.00000 0.00003 1.20087 D44 -0.90635 -0.00000 0.00003 -0.00000 0.00003 -0.90632 D45 -0.88801 0.00000 0.00003 -0.00000 0.00003 -0.88798 D46 -2.97215 0.00000 0.00003 -0.00000 0.00003 -2.97212 D47 1.20384 0.00000 0.00003 -0.00000 0.00003 1.20387 D48 -3.07147 0.00000 0.00007 0.00000 0.00007 -3.07140 D49 0.06370 0.00000 0.00008 -0.00000 0.00008 0.06378 D50 1.14886 0.00000 0.00007 -0.00000 0.00007 1.14893 D51 -1.99916 0.00000 0.00008 -0.00000 0.00008 -1.99908 D52 -0.96983 -0.00000 0.00007 -0.00000 0.00007 -0.96976 D53 2.16534 -0.00000 0.00008 -0.00000 0.00008 2.16541 D54 1.11852 0.00000 0.00004 -0.00000 0.00003 1.11856 D55 -0.98385 0.00000 0.00004 -0.00000 0.00004 -0.98381 D56 -3.07155 0.00000 0.00004 -0.00000 0.00004 -3.07152 D57 -1.07251 -0.00000 0.00002 -0.00000 0.00002 -1.07249 D58 3.10830 -0.00000 0.00002 -0.00000 0.00002 3.10833 D59 1.02060 -0.00000 0.00002 -0.00000 0.00002 1.02062 D60 -3.12416 0.00000 0.00003 -0.00000 0.00003 -3.12413 D61 1.05666 0.00000 0.00003 -0.00000 0.00003 1.05669 D62 -1.03105 0.00000 0.00003 -0.00000 0.00003 -1.03102 D63 1.92990 -0.00000 0.00013 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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 3.13449 D84 -0.00675 -0.00000 0.00000 -0.00000 0.00000 -0.00675 D85 0.00303 -0.00000 -0.00001 -0.00000 -0.00001 0.00302 D86 -3.12335 0.00000 0.00002 0.00000 0.00002 -3.12333 D87 3.13048 -0.00000 -0.00003 -0.00000 -0.00003 3.13045 D88 0.00410 -0.00000 -0.00001 -0.00000 -0.00001 0.00409 D89 -2.92642 -0.00000 0.00010 -0.00001 0.00009 -2.92632 D90 0.21679 0.00000 0.00011 -0.00001 0.00010 0.21690 D91 0.22983 0.00000 0.00013 -0.00001 0.00012 0.22995 D92 -2.91014 0.00000 0.00014 -0.00001 0.00013 -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 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14072 0.00000 0.00000 -0.00000 0.00000 3.14072 D97 3.13966 0.00000 -0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 -0.00000 -0.00001 -0.00000 -0.00001 -0.00228 D99 -0.00228 0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D100 3.13898 -0.00000 -0.00001 0.00000 -0.00001 3.13897 D101 -3.13066 0.00000 0.00002 0.00000 0.00002 -3.13064 D102 0.02403 0.00000 0.00002 -0.00000 0.00002 0.02405 D103 0.00932 0.00000 0.00001 -0.00000 0.00001 0.00933 D104 -3.11918 -0.00000 0.00001 -0.00000 0.00001 -3.11917 D105 3.13283 -0.00000 -0.00002 -0.00000 -0.00002 3.13281 D106 -0.00622 -0.00000 -0.00001 -0.00000 -0.00001 -0.00623 D107 -0.00719 -0.00000 -0.00001 0.00000 -0.00001 -0.00719 D108 3.13695 0.00000 -0.00000 -0.00000 -0.00000 3.13695 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 3.12347 D112 -0.01141 0.00000 -0.00000 0.00000 -0.00000 -0.01142 D113 0.00100 0.00000 0.00000 -0.00000 0.00000 0.00100 D114 -3.13859 0.00000 0.00001 -0.00000 0.00001 -3.13858 D115 3.14002 -0.00000 -0.00000 -0.00000 -0.00000 3.14001 D116 0.00043 0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13984 -0.00000 -0.00001 -0.00000 -0.00001 -3.13985 D119 3.13380 -0.00000 -0.00001 0.00000 -0.00000 3.13379 D120 -0.00494 -0.00000 -0.00001 0.00000 -0.00001 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00001 0.00000 0.00001 -3.14123 D123 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001160 0.000006 NO RMS Displacement 0.000279 0.000004 NO Predicted change in Energy=-1.092238D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763097 -1.701425 2.596214 2 9 0 -3.549695 -0.999430 1.766634 3 9 0 -6.991874 -0.956881 -1.398871 4 8 0 -0.814831 0.236327 -1.265764 5 7 0 -2.119051 2.019095 0.700581 6 7 0 1.555736 -1.052736 0.249914 7 7 0 -1.848846 2.725708 -0.421712 8 7 0 -3.658640 3.572112 0.623453 9 7 0 8.633004 0.990630 -1.670367 10 6 0 -1.514117 -0.222436 -0.134666 11 6 0 -0.878728 -1.580939 0.288768 12 6 0 -1.367045 0.817487 1.003893 13 6 0 -2.998751 -0.433057 -0.467698 14 6 0 -0.818898 -2.561914 -0.886630 15 6 0 0.489462 -1.408490 0.897816 16 6 0 -3.943045 -0.805909 0.487399 17 6 0 -3.470900 -0.247734 -1.767056 18 6 0 2.658964 -0.984290 1.074908 19 6 0 -5.286149 -0.988209 0.208261 20 6 0 -4.810065 -0.420036 -2.100273 21 6 0 -3.203636 2.529740 1.300452 22 6 0 2.417500 -1.300419 2.383296 23 6 0 -5.695413 -0.787369 -1.100584 24 6 0 3.954001 -0.573948 0.498519 25 6 0 -2.799186 3.644532 -0.422058 26 6 0 5.152195 -0.726483 1.207418 27 6 0 3.990394 -0.016976 -0.785706 28 6 0 6.357602 -0.323715 0.655655 29 6 0 5.190409 0.387292 -1.349029 30 6 0 6.379634 0.236301 -0.627163 31 6 0 7.625816 0.653195 -1.204226 32 1 0 -1.530259 -1.997718 1.061598 33 1 0 -0.312875 1.081549 1.107272 34 1 0 -1.734990 0.429378 1.952525 35 1 0 -0.160212 -2.178891 -1.666825 36 1 0 -1.815025 -2.714675 -1.308638 37 1 0 -0.436369 -3.527144 -0.546771 38 1 0 -1.012600 1.183156 -1.366220 39 1 0 -2.758064 0.032913 -2.532523 40 1 0 -5.983066 -1.274496 0.985450 41 1 0 -5.163976 -0.273740 -3.113427 42 1 0 -3.612963 2.120626 2.212691 43 1 0 3.102403 -1.307220 3.218168 44 1 0 -2.866848 4.390495 -1.200674 45 1 0 5.152728 -1.174133 2.194958 46 1 0 3.064091 0.097100 -1.336014 47 1 0 7.280626 -0.446606 1.210542 48 1 0 5.210052 0.820198 -2.342712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755262 4.676626 0.000000 4 O 4.599958 4.266382 6.292640 0.000000 5 N 5.073704 3.506381 6.083464 2.957324 0.000000 6 N 2.560116 5.326228 8.705705 3.094923 4.810749 7 N 5.960674 4.643103 6.400549 2.824647 1.353460 8 N 7.159172 4.713569 5.975953 4.773243 2.188183 9 N 9.348064 12.813722 15.748121 9.486531 11.058292 10 C 3.851080 2.891754 5.669519 1.406714 2.467397 11 C 2.834504 3.107460 6.372451 2.392302 3.829913 12 C 3.663047 2.940565 6.368701 2.407079 1.449611 13 C 5.014760 2.369928 4.133583 2.419605 2.855135 14 C 3.920886 4.115631 6.398762 2.823812 5.019490 15 C 1.745063 4.151742 7.838948 3.014578 4.311795 16 C 5.234198 1.352264 3.588337 3.734375 3.369429 17 C 6.251245 3.613616 3.610499 2.745962 3.613203 18 C 2.534357 6.247092 9.962881 4.363016 5.655959 19 C 6.542505 2.333222 2.343790 4.864660 4.395085 20 C 7.399938 4.108187 2.353817 4.133898 4.586470 21 C 5.942787 3.576608 5.813227 4.189462 1.340495 22 C 1.715573 6.006520 10.146877 5.111281 5.867794 23 C 7.497610 3.587480 1.341089 4.989520 4.889868 24 C 3.981632 7.621981 11.115705 5.148883 6.606561 25 C 7.097822 5.188451 6.301253 4.033034 2.089245 26 C 4.705683 8.724111 12.422731 6.530623 7.788845 27 C 4.968923 8.020760 11.039456 4.835784 6.609081 28 C 6.079666 9.992267 13.521482 7.446428 8.794568 29 C 6.287191 9.381885 12.256316 6.007714 7.764785 30 C 6.759469 10.288288 13.446800 7.222751 8.784583 31 C 8.190512 11.681148 14.707382 8.451159 10.022794 32 H 2.775304 2.360461 6.080007 3.304453 4.075757 33 H 3.334608 3.904131 7.419230 2.568590 2.075250 34 H 3.345907 2.317154 6.386579 3.352811 2.059628 35 H 4.387935 4.966726 6.945265 2.534296 5.202380 36 H 4.787615 3.925359 5.467883 3.116190 5.151502 37 H 3.827574 4.629684 7.092740 3.850182 5.928581 38 H 5.212945 4.584246 6.350790 0.972465 2.488915 39 H 6.458363 4.491678 4.493329 2.328564 3.847885 40 H 6.948924 2.570449 2.608363 5.836197 5.085225 41 H 8.352753 5.191101 2.597613 4.752798 5.392154 42 H 5.822805 3.152415 5.825072 4.845593 2.128041 43 H 2.452463 6.815577 11.105593 6.150846 6.683278 44 H 8.043902 6.190517 6.756445 4.633802 3.130097 45 H 4.439359 8.714709 12.667050 7.041148 8.081376 46 H 4.898130 7.387216 10.111244 3.882056 5.891243 47 H 6.780328 10.858670 14.518046 8.493228 9.731067 48 H 7.108233 9.845351 12.366722 6.148165 8.025879 6 7 8 9 10 6 N 0.000000 7 N 5.130195 0.000000 8 N 6.979861 2.254800 0.000000 9 N 7.612526 10.697608 12.767544 0.000000 10 C 3.203325 2.980939 4.424062 10.334116 0.000000 11 C 2.491409 4.471367 5.864628 10.046104 1.558379 12 C 3.550897 2.430183 3.603345 10.352904 1.548996 13 C 4.652130 3.361873 4.203265 11.780111 1.536037 14 C 3.034508 5.407022 6.926092 10.127846 2.553808 15 C 1.297412 4.929547 6.487559 8.869533 2.546973 16 C 5.509439 4.205291 4.389358 12.885671 2.574315 17 C 5.475697 3.644498 4.510099 12.167472 2.548398 18 C 1.379280 6.026966 7.802354 6.864838 4.411133 19 C 6.842316 5.099520 4.859804 14.184071 3.864225 20 C 6.815212 4.634878 4.968069 13.523717 3.842647 21 C 6.048915 2.199934 1.323593 12.300434 3.533909 22 C 2.314152 6.502268 7.984866 7.766181 4.791638 23 C 7.380611 5.253442 5.111342 14.449548 4.328439 24 C 2.458194 6.738515 8.669355 5.389345 5.515867 25 C 6.440591 1.321886 1.355359 11.802391 4.085026 26 C 3.736011 7.974100 9.820884 4.831785 6.818722 27 C 2.841279 6.461543 8.565921 4.832362 5.546684 28 C 4.873809 8.820742 10.747261 3.509321 7.911942 29 C 4.223878 7.475240 9.609341 3.509806 6.840841 30 C 5.069603 8.599258 10.651696 2.595181 7.922392 31 C 6.470750 9.730204 11.798281 1.159990 9.243866 32 H 3.327940 4.961095 5.978711 10.940099 2.140779 33 H 2.963433 2.720342 4.198944 9.367619 2.164664 34 H 3.990541 3.305011 3.917096 10.997074 2.197729 35 H 2.808308 5.334500 7.110444 9.347006 2.829891 36 H 4.068557 5.512309 6.830489 11.091503 2.771283 37 H 3.275040 6.411622 7.883647 10.194424 3.500352 38 H 3.769277 1.992705 4.082578 9.652318 1.934924 39 H 5.246852 3.540246 4.826712 11.463723 2.713361 40 H 7.577844 5.922290 5.387356 15.027097 4.725780 41 H 7.554695 5.218439 5.569639 13.929741 4.711382 42 H 6.374807 3.227741 2.152807 12.896462 3.924944 43 H 3.356706 7.350382 8.732247 7.730811 5.807797 44 H 7.161858 2.101101 2.150378 12.001095 4.923961 45 H 4.091001 8.430764 10.130977 5.633760 7.125988 46 H 2.472332 5.646457 7.817310 5.650042 4.743978 47 H 5.836486 9.801791 11.668861 3.492021 8.899851 48 H 4.856297 7.559712 9.748069 3.492520 7.153809 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900490 3.870882 2.495283 0.000000 16 C 3.167044 3.088358 1.393887 3.838203 4.492067 17 C 3.566960 3.638551 1.394847 3.628181 4.912572 18 C 3.672774 4.411371 5.890096 4.293256 2.217667 19 C 4.447828 4.387817 2.448940 4.861241 5.831792 20 C 4.744537 4.798093 2.438510 4.689348 6.168514 21 C 4.829739 2.528403 3.456370 6.032847 5.413939 22 C 3.915464 4.550941 6.181930 4.770540 2.436321 23 C 5.075481 5.073377 2.792502 5.193764 6.529324 24 C 4.940980 5.523135 7.020981 5.352682 3.585935 25 C 5.612394 3.475132 4.082724 6.531258 6.171734 26 C 6.160036 6.702669 8.326466 6.588459 4.722507 27 C 5.225784 5.709742 7.008737 5.442075 4.126388 28 C 7.353889 7.816252 9.424182 7.674003 5.972474 29 C 6.587164 6.980080 8.277201 6.709948 5.511084 30 C 7.538242 7.937831 9.403593 7.727625 6.302779 31 C 8.918949 9.261444 10.705318 9.041625 7.719888 32 H 1.093373 2.820523 2.635030 2.149406 2.110281 33 H 2.842354 1.091646 3.462440 4.184080 2.624482 34 H 2.746387 1.088997 2.863278 4.224671 3.072190 35 H 2.167523 4.191356 3.541630 1.090540 2.755536 36 H 2.171110 4.245545 2.704472 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424208 2.713720 3.780618 3.754820 39 H 3.754478 3.880300 2.130390 3.633519 4.938754 40 H 5.160770 5.067976 3.424295 5.641876 6.474508 41 H 5.625571 5.706118 3.422494 5.392037 7.024178 42 H 4.987895 2.864177 3.752737 6.272062 5.568971 43 H 4.950324 5.421565 7.181494 5.813796 3.495962 44 H 6.467541 4.458241 4.880707 7.254565 7.021161 45 H 6.338573 6.920451 8.607296 6.861664 4.845983 46 H 4.582745 5.062518 6.147608 4.727568 3.726327 47 H 8.289236 8.742017 10.415482 8.629887 6.866071 48 H 7.054316 7.379565 8.512976 7.064495 6.144269 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630499 6.796654 0.000000 19 C 1.383864 2.783039 7.992240 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512027 4.146733 6.838812 4.231513 4.779825 22 C 6.655487 7.280578 1.367523 8.010896 8.550741 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900460 7.769710 1.475712 9.253984 9.142552 25 C 4.684223 4.172523 7.311518 5.295713 4.835365 26 C 9.124042 9.134247 2.510025 10.489320 10.501494 27 C 8.073578 7.529090 2.484006 9.380059 8.907223 28 C 10.313300 10.122981 3.780484 11.671274 11.503096 29 C 9.392347 8.694612 3.763632 10.680609 10.061095 30 C 10.434853 9.928074 4.269693 11.759585 11.305317 31 C 11.782577 11.147446 5.704861 13.092294 12.514227 32 H 2.751664 3.850950 4.310081 3.981708 4.821166 33 H 4.138221 4.472345 3.619470 5.461279 5.724319 34 H 2.923702 4.160185 4.698457 4.202706 5.157787 35 H 4.564602 3.834067 4.109979 5.586492 4.990249 36 H 3.376034 3.006305 5.356501 4.162976 3.855168 37 H 4.557566 4.631631 4.321694 5.525995 5.585401 38 H 3.997473 2.872517 4.912974 5.045497 4.186861 39 H 3.350781 1.082977 6.587295 3.865981 2.145394 40 H 2.151584 3.865424 8.647364 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413238 4.633324 7.090283 4.059821 5.146813 43 H 7.572764 8.317649 2.212348 8.917909 9.574971 44 H 5.568699 4.711564 8.037487 6.063710 5.265604 45 H 9.261989 9.535341 2.740331 10.627873 10.875428 46 H 7.296589 6.558263 2.673215 8.560910 7.928043 47 H 11.252682 11.158000 4.654811 12.618310 12.535830 48 H 9.717661 8.765317 4.630805 10.952078 10.099490 21 22 23 24 25 21 C 0.000000 22 C 6.887659 0.000000 23 C 4.793448 8.844207 0.000000 24 C 7.842687 2.537908 9.783346 0.000000 25 C 2.091263 7.715981 5.337628 8.015520 0.000000 26 C 8.968364 3.031608 11.090590 1.400527 9.218754 27 C 7.911503 3.763481 9.721497 1.400276 7.722517 28 C 9.998762 4.411700 12.189115 2.421695 10.037690 29 C 9.059239 4.946477 10.951834 2.422007 8.677702 30 C 10.040648 5.207962 12.127604 2.794165 9.793306 31 C 11.272616 6.619175 13.399295 4.229356 10.873847 32 H 4.832713 4.221127 4.846492 5.693969 5.970460 33 H 3.238993 3.841479 6.110581 4.617085 3.884517 34 H 2.644549 4.518953 5.146542 5.956963 4.136227 35 H 6.343372 4.880553 5.735452 4.918466 6.513515 36 H 6.019923 5.791784 4.337649 6.413282 6.495699 37 H 6.910560 4.657056 5.955721 5.393454 7.551913 38 H 3.704736 5.656200 5.087462 5.588540 3.184604 39 H 4.596126 7.261509 3.369174 7.389675 4.183246 40 H 4.721935 8.516112 2.161383 9.973623 6.026193 41 H 5.584332 9.420553 2.144243 9.811920 5.309289 42 H 1.080325 6.935354 4.875534 8.213285 3.150623 43 H 7.626665 1.079884 9.814450 2.942686 8.520554 44 H 3.135518 8.553110 5.900939 8.605633 1.080409 45 H 9.184097 2.744611 11.344265 2.162193 9.659257 46 H 7.221710 4.025469 8.807191 2.146568 6.913581 47 H 10.898921 5.074874 13.184651 3.404355 11.000246 48 H 9.326592 5.884769 11.093075 3.404981 8.707104 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803859 6.149266 8.073749 7.527733 8.391016 33 H 5.757256 4.827861 6.831836 6.066427 6.965083 34 H 7.023142 6.362166 8.230374 7.672234 8.516994 35 H 6.212281 4.762119 7.163623 5.942679 7.048662 36 H 7.669785 6.422922 8.738819 7.661588 8.736424 37 H 6.492529 5.654609 7.606959 6.901236 7.786391 38 H 6.948024 5.177573 7.789642 6.253880 7.489183 39 H 8.782713 6.971050 9.663696 8.043908 9.336449 40 H 11.150948 10.207265 12.381633 11.535071 12.558638 41 H 11.193662 9.449164 12.122509 10.524416 11.819330 42 H 9.270631 8.448122 10.383223 9.653478 10.557814 43 H 2.929509 4.299333 4.257943 5.300041 5.282923 44 H 9.812616 8.162093 10.524268 8.998168 10.153013 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279452 3.311494 0.000000 34 H 9.881288 2.593541 1.778255 0.000000 35 H 8.298009 3.058455 4.283619 4.731034 0.000000 36 H 10.024117 2.492617 4.743879 4.530635 1.775885 37 H 9.105291 2.474387 4.898077 4.856641 1.774421 38 H 8.656173 4.034877 2.572567 3.479094 3.481420 39 H 10.486853 4.306818 4.508513 4.617307 3.519992 40 H 13.918058 4.511800 6.141405 4.678095 6.462052 41 H 12.964684 5.797140 6.571475 6.157612 5.546161 42 H 11.838025 4.756409 3.632109 2.540628 6.742254 43 H 6.622845 5.156465 4.671854 5.293202 5.938656 44 H 11.138376 6.907504 4.774780 5.187892 7.120394 45 H 4.583639 6.828258 6.011987 7.076064 6.644565 46 H 4.597385 5.589710 4.282836 5.827184 3.960518 47 H 2.675785 8.947616 7.746430 9.088411 8.163709 48 H 2.675810 8.059886 6.517163 8.175292 6.187980 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979985 4.815647 0.000000 39 H 3.152215 4.691214 2.393734 0.000000 40 H 4.970867 6.179641 6.022951 4.948343 0.000000 41 H 4.520055 6.286702 4.733835 2.493972 4.298048 42 H 6.245996 7.042917 4.522095 5.254185 4.318607 43 H 6.830373 5.623677 6.644685 8.319344 9.355846 44 H 7.183413 8.308058 3.708459 4.557869 6.825106 45 H 7.949719 6.655205 7.500005 9.294443 11.201737 46 H 5.631394 5.100125 4.218985 5.944177 9.440419 47 H 9.706765 8.492932 8.835917 10.724541 13.291411 48 H 7.931982 7.348936 6.309252 8.009164 11.863823 41 42 43 44 45 41 H 0.000000 42 H 6.042033 0.000000 43 H 10.463756 7.606395 0.000000 44 H 5.539901 4.166540 9.360667 0.000000 45 H 11.637184 9.364459 2.295323 10.334845 0.000000 46 H 8.426019 7.827580 4.765938 7.323086 4.294904 47 H 13.175535 11.236782 4.714740 11.497076 2.454856 48 H 10.459978 10.014409 6.315971 8.904357 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833758 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9421334495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9000161464 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.000005 0.000014 0.000022 Rot= 1.000000 -0.000006 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1381 814. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3326 1573. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 5 cycles NFock= 5 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 0.000000530 -0.000003445 -0.000002268 2 9 0.000000360 -0.000002239 -0.000000462 3 9 -0.000000325 0.000001999 0.000000480 4 8 -0.000000214 0.000001537 0.000000654 5 7 0.000000206 -0.000000761 0.000002999 6 7 0.000000272 -0.000000497 -0.000001747 7 7 0.000000038 0.000000739 0.000004230 8 7 0.000000191 -0.000000863 0.000005720 9 7 -0.000000057 0.000002023 -0.000000684 10 6 0.000000004 0.000000172 0.000000087 11 6 0.000000060 -0.000000346 -0.000001764 12 6 0.000000334 -0.000001255 0.000001578 13 6 -0.000000102 0.000000635 0.000000223 14 6 -0.000000254 0.000001129 -0.000003113 15 6 -0.000000049 -0.000001256 -0.000001666 16 6 0.000000074 -0.000000615 0.000000183 17 6 -0.000000480 0.000002360 0.000000504 18 6 0.000000303 -0.000001405 -0.000001684 19 6 0.000000071 -0.000000176 0.000000101 20 6 -0.000000501 0.000002851 0.000000683 21 6 0.000000317 -0.000001491 0.000004237 22 6 0.000000517 -0.000003222 -0.000002305 23 6 -0.000000273 0.000001611 0.000000209 24 6 0.000000073 -0.000000831 -0.000001500 25 6 0.000000069 0.000000362 0.000005489 26 6 0.000000208 -0.000001746 -0.000002046 27 6 -0.000000148 0.000000863 -0.000000805 28 6 0.000000137 -0.000001048 -0.000001787 29 6 -0.000000238 0.000001591 -0.000000549 30 6 -0.000000033 0.000000648 -0.000001076 31 6 -0.000000686 0.000001196 -0.000000562 32 1 0.000000164 -0.000001382 -0.000002163 33 1 0.000000302 -0.000001451 0.000001617 34 1 0.000000446 -0.000002616 0.000001097 35 1 -0.000000421 0.000002170 -0.000002716 36 1 -0.000000366 0.000001737 -0.000003041 37 1 -0.000000221 0.000000703 -0.000004406 38 1 -0.000000296 0.000001849 0.000001919 39 1 -0.000000563 0.000003383 0.000000787 40 1 0.000000188 -0.000001180 -0.000000187 41 1 -0.000000699 0.000004205 0.000000970 42 1 0.000000558 -0.000002860 0.000003701 43 1 0.000000706 -0.000004362 -0.000002305 44 1 -0.000000152 0.000001629 0.000006542 45 1 0.000000473 -0.000003043 -0.000002595 46 1 -0.000000285 0.000001635 -0.000000466 47 1 0.000000268 -0.000001816 -0.000002122 48 1 -0.000000507 0.000002876 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006542 RMS 0.000001801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000054 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 123 124 125 127 128 DE= -1.04D-09 DEPred=-1.09D-09 R= 9.53D-01 Trust test= 9.53D-01 RLast= 7.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00302 0.00368 0.00501 0.00514 0.00600 Eigenvalues --- 0.00786 0.00976 0.01201 0.01486 0.01509 Eigenvalues --- 0.01693 0.01855 0.01927 0.02078 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02197 0.02205 Eigenvalues --- 0.02213 0.02223 0.02225 0.02245 0.02254 Eigenvalues --- 0.02263 0.02278 0.02287 0.02321 0.02476 Eigenvalues --- 0.02514 0.02619 0.02774 0.03544 0.03929 Eigenvalues --- 0.05013 0.05154 0.05290 0.05514 0.05614 Eigenvalues --- 0.05696 0.05988 0.06376 0.06537 0.06931 Eigenvalues --- 0.07830 0.08260 0.08429 0.09323 0.12286 Eigenvalues --- 0.14625 0.15161 0.15498 0.15908 0.15973 Eigenvalues --- 0.15997 0.16001 0.16005 0.16009 0.16012 Eigenvalues --- 0.16040 0.16106 0.16170 0.16464 0.17066 Eigenvalues --- 0.17375 0.19412 0.21834 0.22109 0.22234 Eigenvalues --- 0.22860 0.23130 0.23292 0.24011 0.24088 Eigenvalues --- 0.24514 0.24723 0.24776 0.24897 0.25035 Eigenvalues --- 0.25424 0.25883 0.26314 0.26923 0.27513 Eigenvalues --- 0.28780 0.29447 0.30006 0.31346 0.31862 Eigenvalues --- 0.32720 0.33286 0.33748 0.34506 0.34524 Eigenvalues --- 0.34598 0.34682 0.34872 0.34981 0.35184 Eigenvalues --- 0.35459 0.35491 0.35578 0.35615 0.35666 Eigenvalues --- 0.35738 0.35790 0.36060 0.36070 0.36533 Eigenvalues --- 0.36993 0.40619 0.41578 0.42333 0.42669 Eigenvalues --- 0.42928 0.43647 0.44331 0.46069 0.46510 Eigenvalues --- 0.46713 0.46910 0.47623 0.47856 0.48000 Eigenvalues --- 0.48253 0.49186 0.49999 0.50352 0.52206 Eigenvalues --- 0.52546 0.53632 0.55565 0.56449 0.61322 Eigenvalues --- 0.63851 0.65566 1.29699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 RFO step: Lambda=-3.87235106D-12. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 0.91920 0.08080 0.00000 Iteration 1 RMS(Cart)= 0.00002697 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 3.29769 -0.00000 0.00000 -0.00000 0.00000 3.29769 R2 3.24196 0.00000 -0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 -0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 -0.00000 0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 0.00000 2.55767 R8 2.73937 0.00000 -0.00000 0.00000 -0.00000 2.73937 R9 2.53317 0.00000 -0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 -0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 0.00000 -0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 0.00000 -0.00000 0.00000 -0.00000 2.89532 R20 2.84880 -0.00000 -0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 -0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05791 0.00000 -0.00000 0.00000 0.00000 2.05791 R24 2.63406 0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 -0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 -0.00000 -0.00000 0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71212 -0.00000 -0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 -0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 0.00000 -0.00000 0.00000 1.87496 A3 2.09751 0.00000 -0.00000 0.00000 -0.00000 2.09751 A4 1.91104 0.00000 -0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 -0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 -0.00000 -0.00000 0.00000 -0.00000 1.87558 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 0.00000 -0.00000 0.00000 1.91077 A14 1.92111 -0.00000 -0.00000 -0.00000 -0.00000 1.92110 A15 1.94509 0.00000 -0.00000 0.00000 -0.00000 1.94509 A16 1.96069 0.00000 -0.00000 0.00000 -0.00000 1.96069 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 0.00000 -0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 -0.00000 0.00000 1.87429 A21 1.93205 -0.00000 -0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 -0.00000 0.00000 -0.00000 1.89680 A23 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 -0.00000 -0.00000 0.00000 -0.00000 1.94867 A26 1.90709 -0.00000 -0.00000 0.00000 0.00000 1.90709 A27 2.14468 -0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 0.00000 -0.00000 0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 -0.00000 0.00000 1.92576 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 -0.00000 0.00000 -0.00000 -0.00000 1.91847 A33 1.90018 -0.00000 -0.00000 0.00000 0.00000 1.90018 A34 1.89799 0.00000 -0.00000 0.00000 -0.00000 1.89799 A35 1.89217 0.00000 -0.00000 0.00000 0.00000 1.89217 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.079399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763098 -1.701392 2.596218 2 9 0 -3.549695 -0.999455 1.766626 3 9 0 -6.991868 -0.956887 -1.398885 4 8 0 -0.814830 0.236350 -1.265751 5 7 0 -2.119070 2.019096 0.700598 6 7 0 1.555743 -1.052731 0.249913 7 7 0 -1.848862 2.725721 -0.421686 8 7 0 -3.658683 3.572089 0.623461 9 7 0 8.633023 0.990578 -1.670384 10 6 0 -1.514118 -0.222425 -0.134660 11 6 0 -0.878722 -1.580927 0.288768 12 6 0 -1.367058 0.817492 1.003907 13 6 0 -2.998749 -0.433052 -0.467699 14 6 0 -0.818888 -2.561896 -0.886635 15 6 0 0.489467 -1.408474 0.897816 16 6 0 -3.943044 -0.805921 0.487392 17 6 0 -3.470897 -0.247716 -1.767055 18 6 0 2.658969 -0.984278 1.074908 19 6 0 -5.286146 -0.988226 0.208250 20 6 0 -4.810061 -0.420022 -2.100277 21 6 0 -3.203672 2.529720 1.300459 22 6 0 2.417502 -1.300391 2.383298 23 6 0 -5.695408 -0.787372 -1.100594 24 6 0 3.954009 -0.573948 0.498515 25 6 0 -2.799216 3.644529 -0.422038 26 6 0 5.152200 -0.726462 1.207426 27 6 0 3.990409 -0.017011 -0.785724 28 6 0 6.357609 -0.323707 0.655660 29 6 0 5.190427 0.387244 -1.349051 30 6 0 6.379648 0.236274 -0.627173 31 6 0 7.625833 0.653155 -1.204240 32 1 0 -1.530252 -1.997712 1.061596 33 1 0 -0.312889 1.081561 1.107291 34 1 0 -1.735002 0.429374 1.952535 35 1 0 -0.160204 -2.178867 -1.666829 36 1 0 -1.815014 -2.714659 -1.308644 37 1 0 -0.436355 -3.527126 -0.546781 38 1 0 -1.012601 1.183178 -1.366201 39 1 0 -2.758062 0.032945 -2.532518 40 1 0 -5.983063 -1.274527 0.985433 41 1 0 -5.163970 -0.273714 -3.113430 42 1 0 -3.613004 2.120593 2.212690 43 1 0 3.102403 -1.307185 3.218173 44 1 0 -2.866879 4.390497 -1.200650 45 1 0 5.152728 -1.174084 2.194978 46 1 0 3.064110 0.097049 -1.336041 47 1 0 7.280630 -0.446581 1.210557 48 1 0 5.210075 0.820122 -2.342746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447597 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599946 4.266382 6.292641 0.000000 5 N 5.073687 3.506388 6.083458 2.957323 0.000000 6 N 2.560116 5.326232 8.705709 3.094928 4.810769 7 N 5.960655 4.643111 6.400549 2.824648 1.353460 8 N 7.159157 4.713568 5.975921 4.773236 2.188183 9 N 9.348065 12.813738 15.748128 9.486544 11.058342 10 C 3.851071 2.891754 5.669519 1.406714 2.467396 11 C 2.834504 3.107454 6.372452 2.392301 3.829913 12 C 3.663031 2.940568 6.368698 2.407079 1.449611 13 C 5.014755 2.369928 4.133583 2.419605 2.855133 14 C 3.920894 4.115620 6.398760 2.823814 5.019490 15 C 1.745063 4.151741 7.838950 3.014575 4.311798 16 C 5.234194 1.352264 3.588337 3.734376 3.369430 17 C 6.251243 3.613616 3.610499 2.745964 3.613196 18 C 2.534357 6.247097 9.962884 4.363015 5.655973 19 C 6.542503 2.333222 2.343790 4.864661 4.395084 20 C 7.399937 4.108187 2.353817 4.133900 4.586462 21 C 5.942773 3.576607 5.813202 4.189456 1.340496 22 C 1.715573 6.006521 10.146879 5.111273 5.867791 23 C 7.497610 3.587481 1.341089 4.989522 4.889862 24 C 3.981632 7.621990 11.115709 5.148888 6.606588 25 C 7.097804 5.188454 6.301237 4.033030 2.089244 26 C 4.705682 8.724116 12.422734 6.530624 7.788860 27 C 4.968924 8.020777 11.039463 4.835798 6.609132 28 C 6.079666 9.992275 13.521487 7.446433 8.794592 29 C 6.287192 9.381903 12.256324 6.007730 7.764841 30 C 6.759470 10.288302 13.446806 7.222762 8.784626 31 C 8.190513 11.681164 14.707389 8.451171 10.022841 32 H 2.775306 2.360453 6.080011 3.304453 4.075755 33 H 3.334588 3.904134 7.419228 2.568590 2.075250 34 H 3.345892 2.317158 6.386577 3.352811 2.059629 35 H 4.387942 4.966717 6.945261 2.534299 5.202381 36 H 4.787622 3.925344 5.467880 3.116193 5.151500 37 H 3.827589 4.629672 7.092739 3.850183 5.928581 38 H 5.212928 4.584249 6.350793 0.972465 2.488914 39 H 6.458360 4.491678 4.493329 2.328566 3.847876 40 H 6.948923 2.570449 2.608363 5.836198 5.085226 41 H 8.352753 5.191101 2.597613 4.752799 5.392143 42 H 5.822794 3.152408 5.825039 4.845586 2.128041 43 H 2.452463 6.815577 11.105595 6.150836 6.683271 44 H 8.043883 6.190521 6.756430 4.633798 3.130097 45 H 4.439357 8.714708 12.667053 7.041145 8.081375 46 H 4.898133 7.387237 10.111252 3.882077 5.891309 47 H 6.780327 10.858675 14.518050 8.493231 9.731084 48 H 7.108235 9.845373 12.366731 6.148186 8.025949 6 7 8 9 10 6 N 0.000000 7 N 5.130212 0.000000 8 N 6.979881 2.254800 0.000000 9 N 7.612526 10.697657 12.767614 0.000000 10 C 3.203334 2.980940 4.424054 10.334132 0.000000 11 C 2.491409 4.471368 5.864621 10.046104 1.558379 12 C 3.550916 2.430183 3.603345 10.352942 1.548996 13 C 4.652136 3.361875 4.203249 11.780123 1.536037 14 C 3.034500 5.407025 6.926081 10.127831 2.553808 15 C 1.297412 4.929547 6.487560 8.869533 2.546972 16 C 5.509443 4.205297 4.389346 12.885684 2.574315 17 C 5.475702 3.644495 4.510071 12.167481 2.548399 18 C 1.379280 6.026975 7.802373 6.864838 4.411137 19 C 6.842319 5.099524 4.859786 14.184082 3.864225 20 C 6.815216 4.634875 4.968035 13.523724 3.842647 21 C 6.048936 2.199934 1.323592 12.300496 3.533902 22 C 2.314152 6.502260 7.984868 7.766182 4.791634 23 C 7.380615 5.253443 5.111313 14.449557 4.328439 24 C 2.458194 6.738538 8.669390 5.389345 5.515876 25 C 6.440609 1.321886 1.355359 11.802454 4.085022 26 C 3.736012 7.974110 9.820907 4.831785 6.818727 27 C 2.841278 6.461593 8.565983 4.832362 5.546701 28 C 4.873810 8.820762 10.747296 3.509321 7.911949 29 C 4.223878 7.475297 9.609412 3.509805 6.840860 30 C 5.069603 8.599299 10.651753 2.595180 7.922405 31 C 6.470750 9.730250 11.798346 1.159990 9.243881 32 H 3.327940 4.961095 5.978702 10.940098 2.140779 33 H 2.963458 2.720339 4.198947 9.367662 2.164664 34 H 3.990559 3.305011 3.917097 10.997110 2.197729 35 H 2.808301 5.334504 7.110435 9.346991 2.829892 36 H 4.068551 5.512312 6.830472 11.091489 2.771282 37 H 3.275028 6.411624 7.883636 10.194398 3.500352 38 H 3.769284 1.992706 4.082573 9.652341 1.934924 39 H 5.246858 3.540240 4.826683 11.463732 2.713362 40 H 7.577848 5.922296 5.387342 15.027110 4.725780 41 H 7.554699 5.218433 5.569600 13.929746 4.711382 42 H 6.374827 3.227742 2.152807 12.896526 3.924935 43 H 3.356706 7.350369 8.732247 7.730813 5.807792 44 H 7.161875 2.101101 2.150378 12.001160 4.923957 45 H 4.091003 8.430757 10.130982 5.633760 7.125987 46 H 2.472330 5.646526 7.817384 5.650042 4.744001 47 H 5.836488 9.801803 11.668889 3.492021 8.899856 48 H 4.856295 7.559786 9.748158 3.492520 7.153832 11 12 13 14 15 11 C 0.000000 12 C 2.549963 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910870 3.075594 0.000000 15 C 1.507521 2.900494 3.870882 2.495284 0.000000 16 C 3.167042 3.088359 1.393887 3.838196 4.492067 17 C 3.566963 3.638549 1.394847 3.628184 4.912573 18 C 3.672774 4.411384 5.890099 4.293253 2.217667 19 C 4.447826 4.387817 2.448940 4.861234 5.831793 20 C 4.744540 4.798090 2.438510 4.689351 6.168516 21 C 4.829733 2.528402 3.456355 6.032837 5.413941 22 C 3.915464 4.550939 6.181929 4.770543 2.436321 23 C 5.075482 5.073375 2.792502 5.193762 6.529325 24 C 4.940981 5.523158 7.020988 5.352674 3.585935 25 C 5.612391 3.475131 4.082716 6.531253 6.171733 26 C 6.160037 6.702681 8.326470 6.588459 4.722508 27 C 5.225783 5.709783 7.008750 5.442055 4.126388 28 C 7.353890 7.816271 9.424189 7.674000 5.972475 29 C 6.587163 6.980124 8.277214 6.709927 5.511084 30 C 7.538243 7.937864 9.403604 7.727613 6.302779 31 C 8.918949 9.261479 10.705330 9.041611 7.719888 32 H 1.093373 2.820521 2.635031 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184083 2.624487 34 H 2.746388 1.088997 2.863279 4.224671 3.072194 35 H 2.167523 4.191359 3.541627 1.090540 2.755536 36 H 2.171109 4.245545 2.704468 1.092564 3.447494 37 H 2.163682 4.706012 4.018136 1.092475 2.726297 38 H 3.224457 2.424206 2.713723 3.780620 3.754816 39 H 3.754484 3.880297 2.130390 3.633528 4.938757 40 H 5.160767 5.067977 3.424295 5.641867 6.474508 41 H 5.625576 5.706114 3.422494 5.392043 7.024181 42 H 4.987888 2.864176 3.752718 6.272049 5.568974 43 H 4.950324 5.421559 7.181491 5.813800 3.495962 44 H 6.467537 4.458240 4.880700 7.254560 7.021160 45 H 6.338576 6.920450 8.607297 6.861673 4.845985 46 H 4.582742 5.062572 6.147624 4.727539 3.726326 47 H 8.289238 8.742030 10.415487 8.629888 6.866072 48 H 7.054314 7.379618 8.512993 7.064468 6.144268 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630503 6.796657 0.000000 19 C 1.383863 2.783040 7.992244 0.000000 20 C 2.756205 1.390714 8.135515 2.424625 0.000000 21 C 3.512015 4.146709 6.838831 4.231497 4.779798 22 C 6.655487 7.280577 1.367523 8.010897 8.550741 23 C 2.364916 2.384082 8.635231 1.385969 1.384973 24 C 7.900467 7.769715 1.475712 9.253990 9.142556 25 C 4.684220 4.172505 7.311532 5.295706 4.835345 26 C 9.124046 9.134250 2.510025 10.489324 10.501497 27 C 8.073592 7.529099 2.484006 9.380070 8.907230 28 C 10.313307 10.122986 3.780484 11.671280 11.503100 29 C 9.392362 8.694621 3.763632 10.680622 10.061103 30 C 10.434864 9.928082 4.269693 11.759595 11.305324 31 C 11.782590 11.147454 5.704861 13.092305 12.514234 32 H 2.751662 3.850955 4.310081 3.981708 4.821172 33 H 4.138223 4.472343 3.619487 5.461279 5.724316 34 H 2.923704 4.160183 4.698471 4.202706 5.157784 35 H 4.564595 3.834068 4.109976 5.586485 4.990249 36 H 3.376024 3.006310 5.356498 4.162966 3.855172 37 H 4.557558 4.631635 4.321688 5.525988 5.585405 38 H 3.997476 2.872518 4.912974 5.045500 4.186863 39 H 3.350781 1.082977 6.587298 3.865981 2.145394 40 H 2.151584 3.865424 8.647368 1.082440 3.409944 41 H 3.839248 2.163307 8.901992 3.399854 1.083114 42 H 3.413219 4.633297 7.090305 4.059796 5.146780 43 H 7.572764 8.317646 2.212348 8.917910 9.574970 44 H 5.568697 4.711547 8.037498 6.063705 5.265584 45 H 9.261990 9.535343 2.740331 10.627874 10.875430 46 H 7.296606 6.558273 2.673216 8.560924 7.928051 47 H 11.252686 11.158004 4.654811 12.618314 12.535834 48 H 9.717679 8.765328 4.630805 10.952094 10.099499 21 22 23 24 25 21 C 0.000000 22 C 6.887662 0.000000 23 C 4.793423 8.844208 0.000000 24 C 7.842720 2.537908 9.783351 0.000000 25 C 2.091263 7.715977 5.337614 8.015548 0.000000 26 C 8.968386 3.031607 11.090593 1.400527 9.218770 27 C 7.911561 3.763483 9.721505 1.400276 7.722575 28 C 9.998795 4.411699 12.189120 2.421695 10.037718 29 C 9.059304 4.946479 10.951843 2.422008 8.677768 30 C 10.040701 5.207963 12.127611 2.794165 9.793356 31 C 11.272674 6.619175 13.399303 4.229356 10.873905 32 H 4.832704 4.221128 4.846495 5.693969 5.970455 33 H 3.238997 3.841475 6.110579 4.617114 3.884517 34 H 2.644550 4.518953 5.146541 5.956985 4.136227 35 H 6.343365 4.880555 5.735448 4.918458 6.513512 36 H 6.019908 5.791787 4.337646 6.413275 6.495691 37 H 6.910551 4.657061 5.955720 5.393441 7.551908 38 H 3.704732 5.656189 5.087465 5.588549 3.184601 39 H 4.596103 7.261508 3.369174 7.389680 4.183224 40 H 4.721922 8.516114 2.161383 9.973630 6.026190 41 H 5.584302 9.420553 2.144243 9.811923 5.309264 42 H 1.080325 6.935362 4.875502 8.213320 3.150623 43 H 7.626666 1.079884 9.814450 2.942687 8.520547 44 H 3.135518 8.553104 5.900925 8.605661 1.080409 45 H 9.184102 2.744608 11.344267 2.162193 9.659256 46 H 7.221780 4.025472 8.807201 2.146568 6.913654 47 H 10.898946 5.074872 13.184655 3.404355 11.000266 48 H 9.326671 5.884771 11.093086 3.404981 8.707189 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803859 6.149266 8.073749 7.527733 8.391016 33 H 5.757271 4.827913 6.831859 6.066480 6.965122 34 H 7.023154 6.362205 8.230393 7.672275 8.517026 35 H 6.212283 4.762096 7.163620 5.942656 7.048649 36 H 7.669785 6.422904 8.738816 7.661569 8.736412 37 H 6.492527 5.654578 7.606951 6.901204 7.786369 38 H 6.948025 5.177598 7.789648 6.253908 7.489201 39 H 8.782717 6.971058 9.663701 8.043917 9.336456 40 H 11.150952 10.207276 12.381639 11.535085 12.558648 41 H 11.193665 9.449168 12.122513 10.524421 11.819335 42 H 9.270657 8.448179 10.383259 9.653543 10.557868 43 H 2.929506 4.299336 4.257942 5.300044 5.282924 44 H 9.812631 8.162151 10.524295 8.998236 10.153064 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797703 0.000000 33 H 8.279494 3.311493 0.000000 34 H 9.881323 2.593539 1.778255 0.000000 35 H 8.297994 3.058455 4.283625 4.731036 0.000000 36 H 10.024104 2.492617 4.743881 4.530632 1.775885 37 H 9.105266 2.474387 4.898081 4.856640 1.774421 38 H 8.656194 4.034876 2.572563 3.479093 3.481423 39 H 10.486860 4.306825 4.508511 4.617305 3.519999 40 H 13.918070 4.511799 6.141406 4.678096 6.462044 41 H 12.964688 5.797147 6.571471 6.157609 5.546164 42 H 11.838084 4.756397 3.632114 2.540629 6.742244 43 H 6.622846 5.156466 4.671847 5.293200 5.938659 44 H 11.138435 6.907500 4.774779 5.187892 7.120390 45 H 4.583638 6.828260 6.011985 7.076064 6.644576 46 H 4.597384 5.589709 4.282903 5.827233 3.960481 47 H 2.675785 8.947616 7.746445 9.088424 8.163711 48 H 2.675809 8.059885 6.517226 8.175342 6.187948 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979989 4.815649 0.000000 39 H 3.152227 4.691223 2.393734 0.000000 40 H 4.970855 6.179632 6.022955 4.948343 0.000000 41 H 4.520063 6.286709 4.733837 2.493972 4.298048 42 H 6.245976 7.042905 4.522090 5.254160 4.318585 43 H 6.830377 5.623684 6.644671 8.319341 9.355848 44 H 7.183407 8.308053 3.708456 4.557848 6.825105 45 H 7.949728 6.655216 7.499998 9.294446 11.201737 46 H 5.631368 5.100081 4.219024 5.944186 9.440434 47 H 9.706766 8.492930 8.835920 10.724546 13.291416 48 H 7.931956 7.348894 6.309291 8.009174 11.863839 41 42 43 44 45 41 H 0.000000 42 H 6.041999 0.000000 43 H 10.463755 7.606402 0.000000 44 H 5.539876 4.166540 9.360658 0.000000 45 H 11.637187 9.364468 2.295316 10.334842 0.000000 46 H 8.426024 7.827648 4.765942 7.323159 4.294904 47 H 13.175538 11.236811 4.714737 11.497095 2.454856 48 H 10.459983 10.014487 6.315974 8.904446 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off 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 0.0627194 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9419120303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8997946936 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2664. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 3447 3026. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000581 -0.000003375 -0.000002261 2 9 0.000000398 -0.000002294 -0.000000248 3 9 -0.000000316 0.000001988 0.000000439 4 8 -0.000000267 0.000001612 0.000000657 5 7 0.000000253 -0.000001052 0.000003335 6 7 -0.000000105 -0.000000244 -0.000001652 7 7 -0.000000172 0.000000330 0.000004093 8 7 0.000000356 -0.000000760 0.000005576 9 7 -0.000000351 0.000001929 -0.000000551 10 6 0.000000039 0.000000119 0.000000196 11 6 -0.000000053 -0.000000200 -0.000001713 12 6 0.000000318 -0.000001381 0.000001531 13 6 -0.000000167 0.000000624 0.000000240 14 6 -0.000000223 0.000001192 -0.000003121 15 6 0.000000185 -0.000001446 -0.000001927 16 6 0.000000068 -0.000000478 -0.000000309 17 6 -0.000000345 0.000002407 0.000000706 18 6 0.000000172 -0.000001568 -0.000001713 19 6 0.000000003 -0.000000148 -0.000000002 20 6 -0.000000457 0.000002846 0.000000672 21 6 0.000000419 -0.000001513 0.000004012 22 6 0.000000551 -0.000003325 -0.000002094 23 6 -0.000000294 0.000001552 0.000000500 24 6 0.000000167 -0.000000785 -0.000001553 25 6 -0.000000118 0.000000915 0.000005699 26 6 0.000000287 -0.000001719 -0.000002017 27 6 -0.000000175 0.000000897 -0.000000877 28 6 0.000000127 -0.000001073 -0.000001753 29 6 -0.000000353 0.000001587 -0.000000562 30 6 -0.000000198 0.000000580 -0.000000941 31 6 -0.000000105 0.000001370 -0.000000837 32 1 0.000000265 -0.000001435 -0.000002155 33 1 0.000000269 -0.000001472 0.000001639 34 1 0.000000452 -0.000002513 0.000001006 35 1 -0.000000455 0.000002141 -0.000002685 36 1 -0.000000349 0.000001724 -0.000003039 37 1 -0.000000206 0.000000686 -0.000004425 38 1 -0.000000285 0.000001804 0.000001836 39 1 -0.000000532 0.000003348 0.000000795 40 1 0.000000211 -0.000001142 -0.000000197 41 1 -0.000000721 0.000004183 0.000000896 42 1 0.000000603 -0.000002815 0.000003739 43 1 0.000000714 -0.000004343 -0.000002311 44 1 -0.000000147 0.000001603 0.000006544 45 1 0.000000477 -0.000003100 -0.000002574 46 1 -0.000000299 0.000001646 -0.000000452 47 1 0.000000281 -0.000001841 -0.000002138 48 1 -0.000000499 0.000002940 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006544 RMS 0.000001803 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 0.000000058 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 123 124 125 127 129 DE= -1.73D-11 DEPred=-1.08D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00283 0.00336 0.00501 0.00508 0.00590 Eigenvalues --- 0.00786 0.00986 0.01201 0.01481 0.01503 Eigenvalues --- 0.01695 0.01854 0.01923 0.02077 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02197 0.02205 Eigenvalues --- 0.02213 0.02221 0.02225 0.02244 0.02254 Eigenvalues --- 0.02263 0.02278 0.02287 0.02321 0.02475 Eigenvalues --- 0.02514 0.02605 0.02776 0.03574 0.03945 Eigenvalues --- 0.05010 0.05151 0.05286 0.05512 0.05614 Eigenvalues --- 0.05696 0.05993 0.06378 0.06537 0.06913 Eigenvalues --- 0.07876 0.08272 0.08429 0.09324 0.12289 Eigenvalues --- 0.14623 0.15160 0.15506 0.15907 0.15973 Eigenvalues --- 0.15997 0.16001 0.16006 0.16009 0.16012 Eigenvalues --- 0.16042 0.16107 0.16172 0.16469 0.17060 Eigenvalues --- 0.17361 0.19413 0.21828 0.22112 0.22240 Eigenvalues --- 0.22859 0.23139 0.23292 0.24030 0.24096 Eigenvalues --- 0.24578 0.24719 0.24797 0.24896 0.25040 Eigenvalues --- 0.25434 0.25886 0.26312 0.26931 0.27517 Eigenvalues --- 0.28778 0.29448 0.30016 0.31338 0.31865 Eigenvalues --- 0.32721 0.33293 0.33757 0.34507 0.34524 Eigenvalues --- 0.34598 0.34683 0.34872 0.34997 0.35205 Eigenvalues --- 0.35462 0.35491 0.35578 0.35615 0.35665 Eigenvalues --- 0.35737 0.35791 0.36060 0.36071 0.36560 Eigenvalues --- 0.37007 0.40635 0.41594 0.42359 0.42675 Eigenvalues --- 0.42933 0.43653 0.44331 0.46073 0.46556 Eigenvalues --- 0.46722 0.46924 0.47634 0.47858 0.47997 Eigenvalues --- 0.48262 0.49206 0.50016 0.50384 0.52212 Eigenvalues --- 0.52539 0.53649 0.55598 0.56458 0.61307 Eigenvalues --- 0.63872 0.65818 1.30084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 RFO step: Lambda=-6.51923428D-12. 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= 2.83007132D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004368 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 3.29769 0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 -0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 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0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.552542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763095 -1.701447 2.596208 2 9 0 -3.549693 -0.999406 1.766642 3 9 0 -6.991879 -0.956878 -1.398855 4 8 0 -0.814834 0.236315 -1.265777 5 7 0 -2.119041 2.019096 0.700568 6 7 0 1.555733 -1.052739 0.249913 7 7 0 -1.848850 2.725699 -0.421735 8 7 0 -3.658618 3.572126 0.623457 9 7 0 8.632997 0.990662 -1.670348 10 6 0 -1.514116 -0.222441 -0.134674 11 6 0 -0.878730 -1.580944 0.288763 12 6 0 -1.367036 0.817487 1.003880 13 6 0 -2.998752 -0.433059 -0.467698 14 6 0 -0.818901 -2.561920 -0.886634 15 6 0 0.489459 -1.408499 0.897812 16 6 0 -3.943046 -0.805896 0.487406 17 6 0 -3.470904 -0.247750 -1.767056 18 6 0 2.658961 -0.984299 1.074907 19 6 0 -5.286151 -0.988194 0.208274 20 6 0 -4.810071 -0.420051 -2.100269 21 6 0 -3.203610 2.529755 1.300456 22 6 0 2.417499 -1.300441 2.383291 23 6 0 -5.695417 -0.787368 -1.100573 24 6 0 3.953997 -0.573950 0.498521 25 6 0 -2.799182 3.644531 -0.422069 26 6 0 5.152193 -0.726495 1.207416 27 6 0 3.990389 -0.016960 -0.785696 28 6 0 6.357599 -0.323720 0.655657 29 6 0 5.190403 0.387317 -1.349015 30 6 0 6.379629 0.236316 -0.627152 31 6 0 7.625810 0.653219 -1.204211 32 1 0 -1.530263 -1.997721 1.061593 33 1 0 -0.312864 1.081547 1.107252 34 1 0 -1.734975 0.429383 1.952515 35 1 0 -0.160211 -2.178900 -1.666828 36 1 0 -1.815027 -2.714678 -1.308645 37 1 0 -0.436377 -3.527151 -0.546774 38 1 0 -1.012607 1.183142 -1.366241 39 1 0 -2.758068 0.032885 -2.532529 40 1 0 -5.983067 -1.274468 0.985467 41 1 0 -5.163983 -0.273766 -3.113424 42 1 0 -3.612924 2.120651 2.212705 43 1 0 3.102402 -1.307248 3.218164 44 1 0 -2.866851 4.390490 -1.200690 45 1 0 5.152727 -1.174161 2.194949 46 1 0 3.064085 0.097124 -1.336001 47 1 0 7.280624 -0.446618 1.210542 48 1 0 5.210044 0.820238 -2.342691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447604 0.000000 3 F 8.755258 4.676626 0.000000 4 O 4.599968 4.266382 6.292639 0.000000 5 N 5.073716 3.506370 6.083466 2.957326 0.000000 6 N 2.560116 5.326226 8.705705 3.094925 4.810740 7 N 5.960693 4.643087 6.400538 2.824647 1.353460 8 N 7.159180 4.713559 5.975973 4.773253 2.188183 9 N 9.348064 12.813711 15.748123 9.486529 11.058265 10 C 3.851086 2.891755 5.669519 1.406714 2.467398 11 C 2.834504 3.107468 6.372449 2.392301 3.829914 12 C 3.663058 2.940561 6.368703 2.407079 1.449612 13 C 5.014761 2.369928 4.133582 2.419605 2.855136 14 C 3.920882 4.115647 6.398765 2.823807 5.019491 15 C 1.745062 4.151743 7.838946 3.014583 4.311796 16 C 5.234197 1.352264 3.588337 3.734375 3.369423 17 C 6.251244 3.613616 3.610499 2.745962 3.613211 18 C 2.534357 6.247088 9.962880 4.363021 5.655954 19 C 6.542502 2.333222 2.343790 4.864660 4.395081 20 C 7.399935 4.108187 2.353817 4.133898 4.586477 21 C 5.942793 3.576601 5.813250 4.189471 1.340496 22 C 1.715573 6.006518 10.146875 5.111290 5.867800 23 C 7.497607 3.587481 1.341089 4.989520 4.889869 24 C 3.981632 7.621975 11.115704 5.148886 6.606550 25 C 7.097837 5.188436 6.301253 4.033041 2.089245 26 C 4.705683 8.724106 12.422729 6.530627 7.788838 27 C 4.968922 8.020751 11.039457 4.835782 6.609057 28 C 6.079666 9.992260 13.521482 7.446431 8.794556 29 C 6.287191 9.381875 12.256318 6.007711 7.764757 30 C 6.759469 10.288279 13.446801 7.222751 8.784562 31 C 8.190512 11.681138 14.707384 8.451158 10.022770 32 H 2.775304 2.360471 6.080001 3.304452 4.075760 33 H 3.334626 3.904129 7.419231 2.568590 2.075251 34 H 3.345912 2.317150 6.386583 3.352810 2.059628 35 H 4.387930 4.966740 6.945274 2.534292 5.202379 36 H 4.787612 3.925381 5.467888 3.116180 5.151503 37 H 3.827566 4.629701 7.092740 3.850178 5.928582 38 H 5.212962 4.584242 6.350783 0.972465 2.488919 39 H 6.458362 4.491677 4.493329 2.328562 3.847896 40 H 6.948921 2.570449 2.608363 5.836197 5.085218 41 H 8.352749 5.191101 2.597613 4.752797 5.392163 42 H 5.822804 3.152415 5.825108 4.845602 2.128041 43 H 2.452463 6.815574 11.105590 6.150857 6.683287 44 H 8.043919 6.190501 6.756439 4.633809 3.130097 45 H 4.439359 8.714705 12.667048 7.041154 8.081378 46 H 4.898130 7.387207 10.111245 3.882051 5.891212 47 H 6.780327 10.858664 14.518046 8.493232 9.731059 48 H 7.108233 9.845340 12.366726 6.148160 8.025844 6 7 8 9 10 6 N 0.000000 7 N 5.130194 0.000000 8 N 6.979854 2.254800 0.000000 9 N 7.612526 10.697594 12.767509 0.000000 10 C 3.203322 2.980936 4.424069 10.334109 0.000000 11 C 2.491409 4.471366 5.864633 10.046105 1.558379 12 C 3.550885 2.430184 3.603346 10.352881 1.548996 13 C 4.652129 3.361865 4.203278 11.780108 1.536037 14 C 3.034510 5.407018 6.926102 10.127853 2.553807 15 C 1.297412 4.929552 6.487560 8.869533 2.546973 16 C 5.509437 4.205277 4.389361 12.885665 2.574316 17 C 5.475696 3.644495 4.510127 12.167474 2.548398 18 C 1.379280 6.026972 7.802347 6.864838 4.411132 19 C 6.842314 5.099504 4.859811 14.184067 3.864225 20 C 6.815211 4.634873 4.968099 13.523720 3.842647 21 C 6.048904 2.199934 1.323592 12.300396 3.533917 22 C 2.314152 6.502285 7.984868 7.766180 4.791641 23 C 7.380610 5.253431 5.111362 14.449549 4.328439 24 C 2.458194 6.738515 8.669340 5.389345 5.515864 25 C 6.440589 1.321886 1.355359 11.802370 4.085029 26 C 3.736010 7.974107 9.820873 4.831785 6.818720 27 C 2.841280 6.461529 8.565895 4.832362 5.546676 28 C 4.873809 8.820745 10.747243 3.509321 7.911938 29 C 4.223879 7.475223 9.609309 3.509806 6.840833 30 C 5.069603 8.599250 10.651669 2.595181 7.922386 31 C 6.470750 9.730192 11.798250 1.159990 9.243859 32 H 3.327940 4.961095 5.978717 10.940100 2.140779 33 H 2.963420 2.720348 4.198942 9.367590 2.164664 34 H 3.990526 3.305011 3.917095 10.997046 2.197729 35 H 2.808309 5.334497 7.110454 9.347013 2.829892 36 H 4.068558 5.512300 6.830502 11.091509 2.771282 37 H 3.275046 6.411619 7.883655 10.194439 3.500351 38 H 3.769281 1.992707 4.082587 9.652316 1.934924 39 H 5.246850 3.540251 4.826745 11.463728 2.713359 40 H 7.577843 5.922272 5.387355 15.027092 4.725781 41 H 7.554694 5.218437 5.569676 13.929749 4.711381 42 H 6.374791 3.227741 2.152807 12.896416 3.924954 43 H 3.356706 7.350403 8.732250 7.730809 5.807802 44 H 7.161860 2.101101 2.150378 12.001080 4.923963 45 H 4.090999 8.430778 10.130973 5.633760 7.125988 46 H 2.472334 5.646434 7.817279 5.650042 4.743968 47 H 5.836486 9.801797 11.668847 3.492021 8.899848 48 H 4.856298 7.559686 9.748030 3.492520 7.153799 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075599 0.000000 15 C 1.507521 2.900489 3.870881 2.495283 0.000000 16 C 3.167047 3.088357 1.393887 3.838214 4.492067 17 C 3.566955 3.638555 1.394847 3.628174 4.912569 18 C 3.672773 4.411364 5.890095 4.293257 2.217667 19 C 4.447830 4.387817 2.448940 4.861251 5.831791 20 C 4.744532 4.798097 2.438510 4.689344 6.168512 21 C 4.829745 2.528403 3.456385 6.032856 5.413938 22 C 3.915464 4.550944 6.181931 4.770537 2.436321 23 C 5.075480 5.073379 2.792502 5.193767 6.529322 24 C 4.940980 5.523122 7.020979 5.352685 3.585935 25 C 5.612398 3.475133 4.082726 6.531261 6.171739 26 C 6.160035 6.702660 8.326465 6.588458 4.722506 27 C 5.225784 5.709718 7.008734 5.442084 4.126389 28 C 7.353888 7.816239 9.424181 7.674004 5.972474 29 C 6.587165 6.980054 8.277197 6.709957 5.511085 30 C 7.538243 7.937810 9.403590 7.727631 6.302779 31 C 8.918949 9.261421 10.705315 9.041632 7.719889 32 H 1.093373 2.820527 2.635026 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184078 2.624484 34 H 2.746387 1.088996 2.863280 4.224672 3.072184 35 H 2.167523 4.191354 3.541637 1.090540 2.755534 36 H 2.171110 4.245546 2.704475 1.092564 3.447494 37 H 2.163683 4.706011 4.018138 1.092475 2.726296 38 H 3.224458 2.424211 2.713716 3.780613 3.754829 39 H 3.754470 3.880305 2.130389 3.633504 4.938751 40 H 5.160774 5.067975 3.424295 5.641889 6.474508 41 H 5.625565 5.706123 3.422494 5.392029 7.024175 42 H 4.987902 2.864176 3.752759 6.272076 5.568966 43 H 4.950324 5.421570 7.181495 5.813792 3.495962 44 H 6.467543 4.458242 4.880706 7.254567 7.021168 45 H 6.338572 6.920449 8.607295 6.861659 4.845982 46 H 4.582746 5.062489 6.147604 4.727581 3.726328 47 H 8.289235 8.742007 10.415481 8.629887 6.866071 48 H 7.054318 7.379534 8.512972 7.064508 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630496 6.796654 0.000000 19 C 1.383863 2.783039 7.992238 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512034 4.146759 6.838800 4.231525 4.779854 22 C 6.655485 7.280579 1.367523 8.010894 8.550740 23 C 2.364916 2.384082 8.635226 1.385969 1.384973 24 C 7.900456 7.769710 1.475712 9.253981 9.142553 25 C 4.684215 4.172536 7.311521 5.295705 4.835376 26 C 9.124039 9.134247 2.510025 10.489318 10.501494 27 C 8.073573 7.529091 2.484006 9.380056 8.907226 28 C 10.313296 10.122982 3.780483 11.671271 11.503097 29 C 9.392341 8.694613 3.763632 10.680606 10.061098 30 C 10.434848 9.928076 4.269693 11.759582 11.305320 31 C 11.782572 11.147448 5.704860 13.092291 12.514230 32 H 2.751665 3.850941 4.310081 3.981707 4.821157 33 H 4.138221 4.472347 3.619462 5.461279 5.724321 34 H 2.923702 4.160189 4.698443 4.202707 5.157791 35 H 4.564614 3.834068 4.109978 5.586505 4.990252 36 H 3.376050 3.006294 5.356501 4.162991 3.855161 37 H 4.557575 4.631622 4.321697 5.526003 5.585393 38 H 3.997468 2.872512 4.912985 5.045490 4.186855 39 H 3.350781 1.082977 6.587296 3.865981 2.145394 40 H 2.151584 3.865424 8.647361 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413256 4.633356 7.090264 4.059846 5.146851 43 H 7.572762 8.317650 2.212348 8.917906 9.574971 44 H 5.568688 4.711572 8.037494 6.063697 5.265610 45 H 9.261987 9.535341 2.740330 10.627870 10.875427 46 H 7.296584 6.558264 2.673216 8.560907 7.928045 47 H 11.252678 11.158001 4.654811 12.618307 12.535831 48 H 9.717655 8.765319 4.630805 10.952075 10.099494 21 22 23 24 25 21 C 0.000000 22 C 6.887655 0.000000 23 C 4.793469 8.844205 0.000000 24 C 7.842667 2.537908 9.783345 0.000000 25 C 2.091263 7.715993 5.337629 8.015516 0.000000 26 C 8.968348 3.031608 11.090589 1.400527 9.218755 27 C 7.911473 3.763480 9.721497 1.400276 7.722500 28 C 9.998739 4.411699 12.189114 2.421695 10.037686 29 C 9.059204 4.946477 10.951834 2.422007 8.677680 30 C 10.040617 5.207962 12.127604 2.794165 9.793291 31 C 11.272581 6.619174 13.399295 4.229355 10.873828 32 H 4.832721 4.221126 4.846486 5.693969 5.970463 33 H 3.238989 3.841487 6.110582 4.617069 3.884519 34 H 2.644548 4.518949 5.146546 5.956944 4.136226 35 H 6.343381 4.880548 5.735461 4.918466 6.513520 36 H 6.019937 5.791782 4.337654 6.413283 6.495700 37 H 6.910568 4.657052 5.955721 5.393461 7.551916 38 H 3.704745 5.656218 5.087455 5.588547 3.184611 39 H 4.596155 7.261511 3.369174 7.389677 4.183267 40 H 4.721940 8.516108 2.161383 9.973620 6.026180 41 H 5.584365 9.420552 2.144243 9.811922 5.309306 42 H 1.080325 6.935342 4.875568 8.213257 3.150622 43 H 7.626663 1.079884 9.814448 2.942686 8.520569 44 H 3.135517 8.553126 5.900934 8.605635 1.080409 45 H 9.184088 2.744611 11.344263 2.162192 9.659266 46 H 7.221675 4.025469 8.807192 2.146568 6.913556 47 H 10.898901 5.074873 13.184650 3.404355 11.000245 48 H 9.326551 5.884769 11.093076 3.404982 8.707073 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803858 6.149267 8.073749 7.527734 8.391017 33 H 5.757247 4.827830 6.831821 6.066394 6.965057 34 H 7.023127 6.362139 8.230356 7.672205 8.516969 35 H 6.212278 4.762128 7.163622 5.942688 7.048667 36 H 7.669784 6.422928 8.738820 7.661595 8.736428 37 H 6.492531 5.654625 7.606965 6.901253 7.786403 38 H 6.948034 5.177571 7.789649 6.253876 7.489184 39 H 8.782714 6.971053 9.663699 8.043911 9.336452 40 H 11.150944 10.207261 12.381629 11.535067 12.558633 41 H 11.193663 9.449168 12.122512 10.524422 11.819335 42 H 9.270605 8.448085 10.383191 9.653437 10.557775 43 H 2.929509 4.299332 4.257942 5.300039 5.282922 44 H 9.812623 8.162081 10.524271 8.998152 10.153004 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279424 3.311501 0.000000 34 H 9.881261 2.593546 1.778255 0.000000 35 H 8.298014 3.058455 4.283613 4.731032 0.000000 36 H 10.024123 2.492619 4.743877 4.530639 1.775885 37 H 9.105305 2.474386 4.898077 4.856641 1.774421 38 H 8.656172 4.034877 2.572572 3.479097 3.481416 39 H 10.486857 4.306807 4.508516 4.617310 3.519985 40 H 13.918053 4.511802 6.141404 4.678095 6.462068 41 H 12.964690 5.797129 6.571479 6.157617 5.546161 42 H 11.837981 4.756419 3.632101 2.540625 6.742265 43 H 6.622843 5.156465 4.671866 5.293200 5.938650 44 H 11.138364 6.907506 4.774783 5.187891 7.120398 45 H 4.583639 6.828257 6.011987 7.076056 6.644557 46 H 4.597385 5.589711 4.282797 5.827153 3.960533 47 H 2.675785 8.947616 7.746419 9.088395 8.163705 48 H 2.675810 8.059887 6.517124 8.175259 6.187994 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979974 4.815644 0.000000 39 H 3.152193 4.691198 2.393732 0.000000 40 H 4.970887 6.179654 6.022944 4.948343 0.000000 41 H 4.520042 6.286690 4.733830 2.493973 4.298048 42 H 6.246018 7.042929 4.522104 5.254217 4.318626 43 H 6.830371 5.623671 6.644705 8.319347 9.355841 44 H 7.183411 8.308060 3.708465 4.557889 6.825089 45 H 7.949714 6.655200 7.500019 9.294444 11.201733 46 H 5.631404 5.100146 4.218977 5.944179 9.440416 47 H 9.706763 8.492934 8.835927 10.724543 13.291407 48 H 7.931992 7.348958 6.309243 8.009168 11.863818 41 42 43 44 45 41 H 0.000000 42 H 6.042075 0.000000 43 H 10.463756 7.606381 0.000000 44 H 5.539914 4.166540 9.360687 0.000000 45 H 11.637183 9.364439 2.295324 10.334860 0.000000 46 H 8.426024 7.827542 4.765936 7.323066 4.294904 47 H 13.175537 11.236751 4.714739 11.497082 2.454857 48 H 10.459986 10.014363 6.315969 8.904331 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833754 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9419742915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8998570166 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2396 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3038 1919. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000566 -0.000003619 -0.000002328 2 9 0.000000390 -0.000002240 -0.000000428 3 9 -0.000000381 0.000001999 0.000000441 4 8 -0.000000264 0.000001744 0.000000590 5 7 0.000000085 -0.000000805 0.000003229 6 7 0.000000048 -0.000000511 -0.000001592 7 7 0.000000324 0.000000777 0.000004069 8 7 0.000000296 -0.000000762 0.000005797 9 7 -0.000000408 0.000001875 -0.000000518 10 6 -0.000000103 0.000000270 0.000000220 11 6 0.000000060 -0.000000446 -0.000001779 12 6 0.000000219 -0.000001384 0.000001436 13 6 -0.000000102 0.000000712 0.000000305 14 6 -0.000000299 0.000001120 -0.000003018 15 6 0.000000246 -0.000000983 -0.000001817 16 6 0.000000139 -0.000000602 -0.000000008 17 6 -0.000000445 0.000002367 0.000000485 18 6 0.000000262 -0.000001585 -0.000001866 19 6 0.000000013 -0.000000180 0.000000005 20 6 -0.000000491 0.000002882 0.000000644 21 6 0.000000276 -0.000001750 0.000004285 22 6 0.000000460 -0.000003074 -0.000002094 23 6 -0.000000197 0.000001562 0.000000413 24 6 0.000000102 -0.000000796 -0.000001533 25 6 -0.000000038 0.000000314 0.000005385 26 6 0.000000257 -0.000001777 -0.000001973 27 6 -0.000000196 0.000000867 -0.000000781 28 6 0.000000171 -0.000001069 -0.000001760 29 6 -0.000000253 0.000001613 -0.000000572 30 6 -0.000000129 0.000000596 -0.000001038 31 6 -0.000000201 0.000001392 -0.000000795 32 1 0.000000141 -0.000001358 -0.000002189 33 1 0.000000285 -0.000001461 0.000001573 34 1 0.000000484 -0.000002550 0.000001086 35 1 -0.000000430 0.000002166 -0.000002703 36 1 -0.000000367 0.000001739 -0.000003024 37 1 -0.000000217 0.000000693 -0.000004410 38 1 -0.000000241 0.000001753 0.000001984 39 1 -0.000000630 0.000003371 0.000000784 40 1 0.000000204 -0.000001173 -0.000000188 41 1 -0.000000708 0.000004214 0.000000944 42 1 0.000000551 -0.000002853 0.000003711 43 1 0.000000691 -0.000004336 -0.000002306 44 1 -0.000000124 0.000001625 0.000006530 45 1 0.000000480 -0.000003015 -0.000002631 46 1 -0.000000296 0.000001622 -0.000000456 47 1 0.000000274 -0.000001807 -0.000002117 48 1 -0.000000505 0.000002864 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006530 RMS 0.000001801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000059 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 123 124 125 127 130 DE= -3.64D-12 DEPred=-2.55D-11 R= 1.43D-01 Trust test= 1.43D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00301 0.00359 0.00500 0.00503 0.00583 Eigenvalues --- 0.00783 0.00976 0.01202 0.01475 0.01501 Eigenvalues --- 0.01694 0.01854 0.01921 0.02077 0.02102 Eigenvalues --- 0.02151 0.02165 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02225 0.02244 0.02254 Eigenvalues --- 0.02263 0.02278 0.02287 0.02321 0.02475 Eigenvalues --- 0.02514 0.02607 0.02775 0.03584 0.03941 Eigenvalues --- 0.05010 0.05152 0.05283 0.05512 0.05615 Eigenvalues --- 0.05696 0.05988 0.06381 0.06537 0.06920 Eigenvalues --- 0.07912 0.08269 0.08429 0.09324 0.12292 Eigenvalues --- 0.14625 0.15160 0.15502 0.15906 0.15972 Eigenvalues --- 0.15997 0.16001 0.16006 0.16009 0.16012 Eigenvalues --- 0.16040 0.16107 0.16174 0.16468 0.17056 Eigenvalues --- 0.17351 0.19415 0.21843 0.22119 0.22250 Eigenvalues --- 0.22859 0.23143 0.23295 0.24033 0.24094 Eigenvalues --- 0.24593 0.24714 0.24820 0.24897 0.25043 Eigenvalues --- 0.25446 0.25885 0.26315 0.26942 0.27523 Eigenvalues --- 0.28778 0.29447 0.30011 0.31339 0.31857 Eigenvalues --- 0.32721 0.33295 0.33755 0.34507 0.34524 Eigenvalues --- 0.34598 0.34683 0.34872 0.34982 0.35194 Eigenvalues --- 0.35463 0.35491 0.35578 0.35615 0.35665 Eigenvalues --- 0.35738 0.35791 0.36060 0.36070 0.36553 Eigenvalues --- 0.37004 0.40638 0.41594 0.42355 0.42677 Eigenvalues --- 0.42939 0.43666 0.44332 0.46075 0.46535 Eigenvalues --- 0.46726 0.46933 0.47631 0.47857 0.47999 Eigenvalues --- 0.48262 0.49224 0.50003 0.50394 0.52218 Eigenvalues --- 0.52535 0.53666 0.55610 0.56472 0.61314 Eigenvalues --- 0.63885 0.65783 1.30428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 RFO step: Lambda=-6.86153236D-12. 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= 3.01255717D-03 Quartic linear search produced a step of -0.44954. Iteration 1 RMS(Cart)= 0.00002156 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 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 -0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 -0.00000 0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 -0.00000 -0.00000 0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 -0.00000 0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 0.00000 0.00000 -0.00000 0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 -0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 -0.00000 0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 -0.00000 -0.00000 0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 -0.00000 0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 0.00000 -0.00000 0.00000 1.87496 A3 2.09751 -0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 -0.00000 0.00000 -0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 -0.00000 -0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 0.00000 -0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 -0.00000 0.00000 0.00000 1.87558 A10 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 -0.00000 -0.00000 0.00000 -0.00000 1.92111 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 -0.00000 -0.00000 -0.00000 1.96070 A17 1.85604 -0.00000 -0.00000 0.00000 -0.00000 1.85604 A18 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 -0.00000 -0.00000 0.00000 -0.00000 1.93205 A22 1.89680 0.00000 -0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 0.00000 0.00000 -0.00000 0.00000 1.87802 A24 1.90042 0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 -0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 -0.00000 -0.00000 0.00000 0.00000 1.90709 A27 2.14468 -0.00000 -0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 -0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 -0.00000 0.00000 1.92576 A31 1.92862 -0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91847 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 0.00000 0.00000 -0.00000 0.00000 1.90018 A34 1.89799 0.00000 -0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 0.00000 0.00000 -0.00000 0.00000 1.89217 A36 1.98579 0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 -0.00000 -0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 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0.00000 1.92096 A58 2.11087 -0.00000 -0.00000 -0.00000 -0.00000 2.11087 A59 2.25126 0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06825 -0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08399 -0.00000 0.00000 -0.00000 -0.00000 2.08399 A62 2.13095 0.00000 0.00000 -0.00000 0.00000 2.13095 A63 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A64 2.08475 -0.00000 0.00000 -0.00000 -0.00000 2.08475 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12366 -0.00000 -0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 -0.00000 -0.00000 0.00000 -0.00000 2.15687 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A71 2.07407 -0.00000 -0.00000 -0.00000 -0.00000 2.07407 A72 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A73 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A74 2.09798 0.00000 -0.00000 -0.00000 -0.00000 2.09798 A75 2.08853 -0.00000 -0.00000 0.00000 -0.00000 2.08853 A76 2.09904 0.00000 -0.00000 -0.00000 -0.00000 2.09904 A77 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A78 2.08828 -0.00000 0.00000 0.00000 0.00000 2.08828 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09502 0.00000 0.00000 -0.00000 0.00000 2.09502 A81 2.09729 0.00000 -0.00000 -0.00000 -0.00000 2.09729 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09343 -0.00000 -0.00000 -0.00000 -0.00000 2.09343 A84 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 A85 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 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 -2.84308 0.00000 0.00001 0.00000 0.00001 -2.84307 D6 -0.75733 0.00000 0.00001 0.00000 0.00001 -0.75733 D7 1.35588 0.00000 0.00001 0.00000 0.00001 1.35589 D8 3.03743 -0.00000 -0.00001 0.00000 -0.00001 3.03742 D9 0.00984 -0.00000 -0.00000 -0.00000 -0.00000 0.00984 D10 -1.02798 -0.00000 -0.00001 0.00000 -0.00001 -1.02799 D11 1.05835 -0.00000 -0.00001 0.00000 -0.00001 1.05834 D12 3.12150 -0.00000 -0.00001 0.00000 -0.00001 3.12149 D13 1.97331 -0.00000 -0.00002 0.00000 -0.00001 1.97329 D14 -2.22355 -0.00000 -0.00002 0.00000 -0.00001 -2.22357 D15 -0.16040 -0.00000 -0.00002 0.00000 -0.00001 -0.16041 D16 -0.01601 0.00000 -0.00000 0.00000 -0.00000 -0.01601 D17 3.13210 0.00000 0.00000 0.00000 0.00000 3.13210 D18 -3.02901 0.00000 0.00001 -0.00000 0.00001 -3.02900 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 -3.13802 -0.00000 -0.00000 -0.00000 -0.00000 -3.13802 D22 0.00216 -0.00000 -0.00000 -0.00000 -0.00000 0.00216 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00076 D25 3.13551 0.00000 -0.00000 0.00000 -0.00000 3.13551 D26 0.01437 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13407 0.00000 0.00000 0.00000 0.00000 -3.13407 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 -0.92100 -0.00000 -0.00001 -0.00000 -0.00001 -0.92101 D31 1.25064 -0.00000 -0.00001 -0.00000 -0.00001 1.25064 D32 -2.98688 -0.00000 -0.00001 -0.00000 -0.00001 -2.98689 D33 -2.99180 -0.00000 -0.00001 -0.00000 -0.00001 -2.99181 D34 -0.82016 -0.00000 -0.00001 -0.00000 -0.00001 -0.82017 D35 1.22550 -0.00000 -0.00001 -0.00000 -0.00001 1.22549 D36 1.17502 0.00000 -0.00000 -0.00000 -0.00001 1.17502 D37 -2.93652 0.00000 -0.00000 -0.00000 -0.00001 -2.93652 D38 -0.89086 0.00000 -0.00000 -0.00000 -0.00001 -0.89087 D39 1.23023 -0.00000 -0.00000 -0.00000 -0.00000 1.23023 D40 -0.85392 0.00000 0.00000 -0.00000 -0.00000 -0.85392 D41 -2.96111 -0.00000 -0.00000 -0.00000 -0.00000 -2.96111 D42 -2.99817 0.00000 -0.00000 -0.00000 -0.00000 -2.99817 D43 1.20087 0.00000 -0.00000 -0.00000 -0.00000 1.20087 D44 -0.90632 0.00000 -0.00000 -0.00000 -0.00000 -0.90632 D45 -0.88798 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-1.03101 D63 1.93003 -0.00000 -0.00001 -0.00000 -0.00001 1.93002 D64 -1.22219 -0.00000 -0.00001 -0.00000 -0.00001 -1.22220 D65 -2.17097 -0.00000 -0.00001 -0.00000 -0.00001 -2.17098 D66 0.96000 -0.00000 -0.00001 -0.00000 -0.00001 0.95999 D67 -0.10472 -0.00000 -0.00001 -0.00000 -0.00001 -0.10473 D68 3.02625 -0.00000 -0.00001 -0.00000 -0.00001 3.02623 D69 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D70 3.13090 0.00000 -0.00000 0.00000 -0.00000 3.13090 D71 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D72 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D73 -3.13281 0.00000 0.00000 -0.00000 0.00000 -3.13281 D74 0.01622 -0.00000 0.00000 -0.00000 0.00000 0.01622 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D76 -3.13139 -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 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-0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 -0.00000 0.00000 -0.00165 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 0.000022 0.000004 NO Predicted change in Energy=-1.776248D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701422 2.596212 2 9 0 -3.549695 -0.999430 1.766633 3 9 0 -6.991873 -0.956883 -1.398872 4 8 0 -0.814832 0.236332 -1.265764 5 7 0 -2.119054 2.019096 0.700583 6 7 0 1.555737 -1.052735 0.249913 7 7 0 -1.848855 2.725709 -0.421711 8 7 0 -3.658644 3.572112 0.623463 9 7 0 8.633008 0.990622 -1.670367 10 6 0 -1.514117 -0.222434 -0.134667 11 6 0 -0.878727 -1.580936 0.288765 12 6 0 -1.367047 0.817488 1.003894 13 6 0 -2.998751 -0.433056 -0.467699 14 6 0 -0.818895 -2.561909 -0.886635 15 6 0 0.489462 -1.408488 0.897814 16 6 0 -3.943045 -0.805908 0.487398 17 6 0 -3.470900 -0.247734 -1.767056 18 6 0 2.658964 -0.984289 1.074908 19 6 0 -5.286149 -0.988210 0.208260 20 6 0 -4.810066 -0.420038 -2.100274 21 6 0 -3.203636 2.529740 1.300461 22 6 0 2.417500 -1.300417 2.383295 23 6 0 -5.695413 -0.787371 -1.100586 24 6 0 3.954002 -0.573948 0.498518 25 6 0 -2.799195 3.644532 -0.422052 26 6 0 5.152195 -0.726475 1.207422 27 6 0 3.990398 -0.016987 -0.785711 28 6 0 6.357602 -0.323710 0.655659 29 6 0 5.190413 0.387279 -1.349034 30 6 0 6.379637 0.236297 -0.627163 31 6 0 7.625820 0.653189 -1.204227 32 1 0 -1.530258 -1.997718 1.061594 33 1 0 -0.312876 1.081552 1.107272 34 1 0 -1.734990 0.429377 1.952525 35 1 0 -0.160209 -2.178885 -1.666828 36 1 0 -1.815021 -2.714670 -1.308645 37 1 0 -0.436367 -3.527140 -0.546777 38 1 0 -1.012604 1.183159 -1.366221 39 1 0 -2.758064 0.032913 -2.532524 40 1 0 -5.983066 -1.274497 0.985449 41 1 0 -5.163975 -0.273742 -3.113429 42 1 0 -3.612958 2.120626 2.212702 43 1 0 3.102402 -1.307218 3.218168 44 1 0 -2.866861 4.390495 -1.200668 45 1 0 5.152726 -1.174117 2.194966 46 1 0 3.064096 0.097083 -1.336023 47 1 0 7.280625 -0.446594 1.210550 48 1 0 5.210058 0.820177 -2.342720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447602 0.000000 3 F 8.755261 4.676626 0.000000 4 O 4.599957 4.266382 6.292640 0.000000 5 N 5.073702 3.506379 6.083464 2.957324 0.000000 6 N 2.560116 5.326229 8.705706 3.094925 4.810752 7 N 5.960674 4.643098 6.400544 2.824646 1.353460 8 N 7.159168 4.713566 5.975957 4.773246 2.188183 9 N 9.348065 12.813724 15.748124 9.486534 11.058301 10 C 3.851079 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107461 6.372450 2.392301 3.829913 12 C 3.663044 2.940564 6.368701 2.407079 1.449611 13 C 5.014758 2.369928 4.133583 2.419605 2.855135 14 C 3.920888 4.115634 6.398762 2.823811 5.019490 15 C 1.745063 4.151743 7.838947 3.014578 4.311796 16 C 5.234196 1.352264 3.588337 3.734376 3.369427 17 C 6.251244 3.613616 3.610499 2.745963 3.613205 18 C 2.534357 6.247093 9.962881 4.363017 5.655961 19 C 6.542503 2.333222 2.343790 4.864661 4.395083 20 C 7.399937 4.108187 2.353817 4.133899 4.586471 21 C 5.942783 3.576607 5.813234 4.189465 1.340496 22 C 1.715573 6.006520 10.146877 5.111281 5.867794 23 C 7.497609 3.587481 1.341089 4.989521 4.889867 24 C 3.981632 7.621982 11.115706 5.148885 6.606566 25 C 7.097820 5.188446 6.301250 4.033036 2.089245 26 C 4.705682 8.724111 12.422731 6.530624 7.788845 27 C 4.968923 8.020764 11.039459 4.835789 6.609093 28 C 6.079666 9.992267 13.521483 7.446430 8.794570 29 C 6.287192 9.381889 12.256319 6.007719 7.764797 30 C 6.759470 10.288290 13.446802 7.222755 8.784591 31 C 8.190513 11.681151 14.707385 8.451163 10.022803 32 H 2.775305 2.360463 6.080006 3.304453 4.075758 33 H 3.334607 3.904131 7.419230 2.568590 2.075250 34 H 3.345903 2.317153 6.386580 3.352810 2.059628 35 H 4.387936 4.966729 6.945267 2.534296 5.202380 36 H 4.787616 3.925363 5.467883 3.116188 5.151501 37 H 3.827577 4.629687 7.092739 3.850181 5.928581 38 H 5.212945 4.584245 6.350788 0.972465 2.488916 39 H 6.458361 4.491678 4.493329 2.328565 3.847888 40 H 6.948923 2.570449 2.608363 5.836198 5.085222 41 H 8.352751 5.191101 2.597613 4.752798 5.392155 42 H 5.822799 3.152417 5.825084 4.845596 2.128041 43 H 2.452463 6.815576 11.105592 6.150846 6.683277 44 H 8.043901 6.190511 6.756439 4.633803 3.130097 45 H 4.439358 8.714707 12.667050 7.041148 8.081372 46 H 4.898131 7.387222 10.111247 3.882062 5.891260 47 H 6.780327 10.858669 14.518047 8.493229 9.731067 48 H 7.108234 9.845356 12.366726 6.148171 8.025895 6 7 8 9 10 6 N 0.000000 7 N 5.130201 0.000000 8 N 6.979865 2.254800 0.000000 9 N 7.612526 10.697622 12.767555 0.000000 10 C 3.203327 2.980937 4.424064 10.334119 0.000000 11 C 2.491409 4.471366 5.864629 10.046104 1.558379 12 C 3.550899 2.430184 3.603346 10.352910 1.548996 13 C 4.652132 3.361869 4.203268 11.780114 1.536037 14 C 3.034506 5.407021 6.926095 10.127842 2.553808 15 C 1.297412 4.929549 6.487559 8.869533 2.546973 16 C 5.509440 4.205286 4.389358 12.885674 2.574316 17 C 5.475698 3.644495 4.510106 12.167476 2.548399 18 C 1.379280 6.026971 7.802356 6.864838 4.411134 19 C 6.842316 5.099514 4.859805 14.184073 3.864225 20 C 6.815213 4.634875 4.968076 13.523720 3.842647 21 C 6.048918 2.199934 1.323592 12.300441 3.533912 22 C 2.314152 6.502271 7.984865 7.766181 4.791637 23 C 7.380612 5.253437 5.111347 14.449552 4.328439 24 C 2.458194 6.738524 8.669360 5.389345 5.515869 25 C 6.440596 1.321886 1.355359 11.802406 4.085026 26 C 3.736011 7.974105 9.820883 4.831785 6.818722 27 C 2.841279 6.461559 8.565935 4.832362 5.546688 28 C 4.873810 8.820749 10.747263 3.509321 7.911943 29 C 4.223878 7.475258 9.609356 3.509806 6.840845 30 C 5.069603 8.599271 10.651704 2.595181 7.922394 31 C 6.470750 9.730217 11.798291 1.159990 9.243869 32 H 3.327940 4.961094 5.978712 10.940099 2.140779 33 H 2.963437 2.720344 4.198943 9.367625 2.164664 34 H 3.990542 3.305011 3.917096 10.997078 2.197729 35 H 2.808306 5.334500 7.110447 9.347002 2.829892 36 H 4.068555 5.512305 6.830492 11.091499 2.771282 37 H 3.275038 6.411621 7.883649 10.194420 3.500352 38 H 3.769282 1.992705 4.082581 9.652326 1.934924 39 H 5.246853 3.540246 4.826721 11.463727 2.713361 40 H 7.577845 5.922284 5.387355 15.027100 4.725781 41 H 7.554696 5.218436 5.569649 13.929745 4.711382 42 H 6.374808 3.227741 2.152807 12.896466 3.924947 43 H 3.356706 7.350385 8.732244 7.730812 5.807797 44 H 7.161865 2.101101 2.150378 12.001114 4.923961 45 H 4.091002 8.430764 10.130970 5.633760 7.125987 46 H 2.472331 5.646479 7.817330 5.650042 4.743984 47 H 5.836487 9.801795 11.668859 3.492021 8.899851 48 H 4.856296 7.559734 9.748090 3.492520 7.153815 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900491 3.870882 2.495283 0.000000 16 C 3.167045 3.088358 1.393887 3.838205 4.492067 17 C 3.566959 3.638552 1.394847 3.628179 4.912571 18 C 3.672774 4.411373 5.890097 4.293255 2.217667 19 C 4.447828 4.387817 2.448940 4.861243 5.831792 20 C 4.744536 4.798094 2.438510 4.689347 6.168514 21 C 4.829741 2.528403 3.456375 6.032849 5.413939 22 C 3.915464 4.550941 6.181930 4.770540 2.436321 23 C 5.075481 5.073377 2.792502 5.193764 6.529323 24 C 4.940980 5.523138 7.020983 5.352680 3.585935 25 C 5.612395 3.475132 4.082723 6.531258 6.171735 26 C 6.160037 6.702668 8.326467 6.588460 4.722507 27 C 5.225783 5.709750 7.008741 5.442069 4.126388 28 C 7.353889 7.816252 9.424184 7.674003 5.972474 29 C 6.587163 6.980088 8.277204 6.709942 5.511084 30 C 7.538243 7.937835 9.403596 7.727622 6.302779 31 C 8.918949 9.261449 10.705321 9.041622 7.719889 32 H 1.093373 2.820523 2.635029 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184080 2.624484 34 H 2.746387 1.088997 2.863279 4.224671 3.072189 35 H 2.167523 4.191356 3.541632 1.090540 2.755535 36 H 2.171110 4.245545 2.704472 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424208 2.713719 3.780617 3.754822 39 H 3.754477 3.880302 2.130390 3.633515 4.938753 40 H 5.160771 5.067976 3.424295 5.641878 6.474508 41 H 5.625570 5.706119 3.422494 5.392035 7.024178 42 H 4.987898 2.864176 3.752744 6.272066 5.568970 43 H 4.950324 5.421564 7.181493 5.813796 3.495962 44 H 6.467541 4.458241 4.880705 7.254565 7.021163 45 H 6.338575 6.920447 8.607296 6.861668 4.845984 46 H 4.582743 5.062531 6.147613 4.727559 3.726326 47 H 8.289237 8.742016 10.415483 8.629889 6.866072 48 H 7.054315 7.379576 8.512981 7.064487 6.144268 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630499 6.796655 0.000000 19 C 1.383863 2.783039 7.992241 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512029 4.146740 6.838813 4.231517 4.779833 22 C 6.655486 7.280578 1.367523 8.010896 8.550740 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900461 7.769711 1.475712 9.253985 9.142554 25 C 4.684219 4.172524 7.311523 5.295709 4.835365 26 C 9.124042 9.134248 2.510025 10.489321 10.501495 27 C 8.073582 7.529094 2.484006 9.380062 8.907226 28 C 10.313301 10.122983 3.780484 11.671275 11.503098 29 C 9.392351 8.694615 3.763632 10.680613 10.061098 30 C 10.434855 9.928077 4.269693 11.759588 11.305320 31 C 11.782580 11.147449 5.704861 13.092297 12.514230 32 H 2.751664 3.850948 4.310081 3.981708 4.821164 33 H 4.138221 4.472346 3.619473 5.461279 5.724319 34 H 2.923702 4.160186 4.698457 4.202706 5.157788 35 H 4.564604 3.834067 4.109977 5.586495 4.990249 36 H 3.376037 3.006301 5.356500 4.162978 3.855166 37 H 4.557567 4.631628 4.321693 5.525996 5.585398 38 H 3.997472 2.872516 4.912978 5.045495 4.186859 39 H 3.350781 1.082977 6.587296 3.865981 2.145394 40 H 2.151584 3.865424 8.647365 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413244 4.633334 7.090281 4.059830 5.146824 43 H 7.572763 8.317648 2.212348 8.917908 9.574970 44 H 5.568694 4.711563 8.037493 6.063704 5.265602 45 H 9.261988 9.535342 2.740331 10.627872 10.875428 46 H 7.296594 6.558267 2.673216 8.560915 7.928046 47 H 11.252682 11.158001 4.654811 12.618310 12.535832 48 H 9.717666 8.765321 4.630805 10.952083 10.099495 21 22 23 24 25 21 C 0.000000 22 C 6.887656 0.000000 23 C 4.793454 8.844206 0.000000 24 C 7.842689 2.537908 9.783347 0.000000 25 C 2.091263 7.715983 5.337626 8.015528 0.000000 26 C 8.968362 3.031607 11.090590 1.400527 9.218757 27 C 7.911514 3.763482 9.721500 1.400276 7.722534 28 C 9.998761 4.411699 12.189116 2.421695 10.037696 29 C 9.059251 4.946478 10.951837 2.422008 8.677720 30 C 10.040654 5.207963 12.127606 2.794165 9.793318 31 C 11.272622 6.619175 13.399298 4.229356 10.873861 32 H 4.832714 4.221127 4.846491 5.693969 5.970459 33 H 3.238991 3.841479 6.110581 4.617089 3.884518 34 H 2.644549 4.518951 5.146543 5.956964 4.136226 35 H 6.343375 4.880552 5.735454 4.918463 6.513517 36 H 6.019927 5.791784 4.337650 6.413280 6.495698 37 H 6.910562 4.657057 5.955720 5.393452 7.551913 38 H 3.704739 5.656202 5.087460 5.588546 3.184606 39 H 4.596135 7.261509 3.369174 7.389677 4.183249 40 H 4.721937 8.516111 2.161383 9.973625 6.026188 41 H 5.584341 9.420552 2.144243 9.811921 5.309291 42 H 1.080325 6.935349 4.875545 8.213285 3.150623 43 H 7.626661 1.079884 9.814449 2.942686 8.520555 44 H 3.135518 8.553112 5.900934 8.605643 1.080409 45 H 9.184089 2.744610 11.344265 2.162193 9.659255 46 H 7.221726 4.025471 8.807195 2.146568 6.913604 47 H 10.898917 5.074873 13.184652 3.404355 11.000249 48 H 9.326608 5.884770 11.093079 3.404982 8.707128 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803859 6.149266 8.073749 7.527733 8.391017 33 H 5.757256 4.827871 6.831837 6.066436 6.965088 34 H 7.023139 6.362172 8.230373 7.672240 8.516997 35 H 6.212281 4.762111 7.163622 5.942672 7.048658 36 H 7.669786 6.422916 8.738819 7.661582 8.736420 37 H 6.492531 5.654601 7.606960 6.901228 7.786387 38 H 6.948027 5.177583 7.789646 6.253890 7.489190 39 H 8.782714 6.971053 9.663698 8.043912 9.336452 40 H 11.150948 10.207268 12.381634 11.535075 12.558640 41 H 11.193663 9.449166 12.122511 10.524419 11.819333 42 H 9.270625 8.448129 10.383219 9.653487 10.557816 43 H 2.929508 4.299335 4.257942 5.300042 5.282924 44 H 9.812621 8.162113 10.524277 8.998189 10.153028 45 H 1.084263 3.402115 2.131756 3.872894 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279457 3.311496 0.000000 34 H 9.881291 2.593542 1.778255 0.000000 35 H 8.298004 3.058455 4.283619 4.731034 0.000000 36 H 10.024114 2.492618 4.743879 4.530636 1.775885 37 H 9.105286 2.474387 4.898078 4.856640 1.774421 38 H 8.656181 4.034877 2.572568 3.479095 3.481420 39 H 10.486856 4.306815 4.508514 4.617308 3.519991 40 H 13.918061 4.511801 6.141405 4.678095 6.462055 41 H 12.964687 5.797138 6.571476 6.157613 5.546161 42 H 11.838028 4.756411 3.632106 2.540627 6.742257 43 H 6.622845 5.156466 4.671855 5.293200 5.938655 44 H 11.138394 6.907503 4.774781 5.187891 7.120395 45 H 4.583639 6.828260 6.011982 7.076058 6.644568 46 H 4.597385 5.589709 4.282851 5.827194 3.960506 47 H 2.675785 8.947617 7.746429 9.088408 8.163709 48 H 2.675810 8.059885 6.517175 8.175301 6.187970 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979982 4.815647 0.000000 39 H 3.152209 4.691210 2.393734 0.000000 40 H 4.970871 6.179643 6.022949 4.948343 0.000000 41 H 4.520051 6.286698 4.733834 2.493972 4.298048 42 H 6.246002 7.042920 4.522098 5.254195 4.318614 43 H 6.830374 5.623678 6.644687 8.319343 9.355845 44 H 7.183411 8.308057 3.708461 4.557872 6.825099 45 H 7.949723 6.655211 7.500006 9.294444 11.201735 46 H 5.631384 5.100112 4.218999 5.944181 9.440424 47 H 9.706766 8.492935 8.835921 10.724543 13.291411 48 H 7.931973 7.348925 6.309265 8.009168 11.863827 41 42 43 44 45 41 H 0.000000 42 H 6.042046 0.000000 43 H 10.463755 7.606388 0.000000 44 H 5.539901 4.166540 9.360670 0.000000 45 H 11.637184 9.364448 2.295319 10.334845 0.000000 46 H 8.426022 7.827594 4.765940 7.323111 4.294904 47 H 13.175537 11.236774 4.714738 11.497081 2.454856 48 H 10.459982 10.014422 6.315972 8.904385 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833759 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9418831683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8997658757 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 417. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2801 2462. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 417. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1629 979. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000538 -0.000003461 -0.000002283 2 9 0.000000378 -0.000002242 -0.000000362 3 9 -0.000000324 0.000002000 0.000000463 4 8 -0.000000277 0.000001618 0.000000599 5 7 0.000000282 -0.000000810 0.000003185 6 7 0.000000179 -0.000000307 -0.000001615 7 7 -0.000000205 0.000000473 0.000004120 8 7 0.000000245 -0.000000667 0.000005634 9 7 -0.000000409 0.000001926 -0.000000514 10 6 -0.000000016 0.000000185 0.000000137 11 6 0.000000021 -0.000000345 -0.000001762 12 6 0.000000227 -0.000001266 0.000001503 13 6 -0.000000088 0.000000655 0.000000199 14 6 -0.000000258 0.000001143 -0.000003074 15 6 0.000000098 -0.000001325 -0.000001775 16 6 0.000000101 -0.000000585 -0.000000004 17 6 -0.000000413 0.000002372 0.000000566 18 6 0.000000266 -0.000001501 -0.000001738 19 6 0.000000003 -0.000000143 0.000000041 20 6 -0.000000478 0.000002847 0.000000673 21 6 0.000000421 -0.000001698 0.000004180 22 6 0.000000547 -0.000003265 -0.000002270 23 6 -0.000000277 0.000001587 0.000000328 24 6 0.000000088 -0.000000806 -0.000001548 25 6 0.000000120 0.000000594 0.000005557 26 6 0.000000165 -0.000001774 -0.000002071 27 6 -0.000000182 0.000000861 -0.000000729 28 6 0.000000136 -0.000001182 -0.000001573 29 6 -0.000000519 0.000001635 -0.000000645 30 6 -0.000000279 0.000000563 -0.000000924 31 6 0.000000131 0.000001449 -0.000000949 32 1 0.000000189 -0.000001389 -0.000002148 33 1 0.000000308 -0.000001485 0.000001613 34 1 0.000000464 -0.000002573 0.000001109 35 1 -0.000000422 0.000002169 -0.000002720 36 1 -0.000000375 0.000001737 -0.000003032 37 1 -0.000000212 0.000000696 -0.000004410 38 1 -0.000000287 0.000001788 0.000001918 39 1 -0.000000554 0.000003349 0.000000789 40 1 0.000000192 -0.000001143 -0.000000180 41 1 -0.000000700 0.000004180 0.000000946 42 1 0.000000575 -0.000002823 0.000003769 43 1 0.000000694 -0.000004358 -0.000002319 44 1 -0.000000161 0.000001619 0.000006540 45 1 0.000000495 -0.000003083 -0.000002623 46 1 -0.000000263 0.000001668 -0.000000442 47 1 0.000000312 -0.000001842 -0.000002150 48 1 -0.000000478 0.000002960 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006540 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000069 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 123 124 125 127 131 DE= 2.18D-11 DEPred=-1.78D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00230 0.00325 0.00501 0.00507 0.00585 Eigenvalues --- 0.00792 0.01000 0.01201 0.01483 0.01501 Eigenvalues --- 0.01697 0.01852 0.01920 0.02076 0.02102 Eigenvalues --- 0.02151 0.02165 0.02180 0.02196 0.02204 Eigenvalues --- 0.02213 0.02221 0.02225 0.02245 0.02253 Eigenvalues --- 0.02263 0.02278 0.02287 0.02321 0.02475 Eigenvalues --- 0.02514 0.02595 0.02783 0.03611 0.03957 Eigenvalues --- 0.05014 0.05152 0.05280 0.05510 0.05615 Eigenvalues --- 0.05697 0.05994 0.06389 0.06537 0.06904 Eigenvalues --- 0.07945 0.08292 0.08429 0.09324 0.12294 Eigenvalues --- 0.14626 0.15160 0.15510 0.15906 0.15973 Eigenvalues --- 0.15997 0.16001 0.16006 0.16009 0.16011 Eigenvalues --- 0.16043 0.16107 0.16176 0.16469 0.17055 Eigenvalues --- 0.17349 0.19418 0.21830 0.22116 0.22252 Eigenvalues --- 0.22860 0.23153 0.23295 0.24043 0.24097 Eigenvalues --- 0.24632 0.24716 0.24831 0.24896 0.25044 Eigenvalues --- 0.25456 0.25888 0.26314 0.26949 0.27529 Eigenvalues --- 0.28776 0.29446 0.30030 0.31337 0.31861 Eigenvalues --- 0.32721 0.33294 0.33761 0.34507 0.34524 Eigenvalues --- 0.34598 0.34685 0.34873 0.35005 0.35204 Eigenvalues --- 0.35463 0.35491 0.35578 0.35615 0.35665 Eigenvalues --- 0.35738 0.35791 0.36060 0.36071 0.36570 Eigenvalues --- 0.37036 0.40660 0.41610 0.42353 0.42679 Eigenvalues --- 0.42945 0.43674 0.44336 0.46080 0.46576 Eigenvalues --- 0.46737 0.46945 0.47633 0.47864 0.48003 Eigenvalues --- 0.48276 0.49237 0.50031 0.50417 0.52233 Eigenvalues --- 0.52551 0.53680 0.55632 0.56480 0.61332 Eigenvalues --- 0.63891 0.66120 1.30744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 RFO step: Lambda=-1.31675459D-11. 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 6 DidBck=T Rises=F RFO-DIIS coefs: 0.36452 0.63548 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00001525 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 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 -0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 -0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 -0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 -0.00000 0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 -0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 0.00000 -0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 -0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 -0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 -0.00000 -0.00000 -0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 -0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 -0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 0.00000 -0.00000 0.00000 2.09751 A4 1.91104 -0.00000 -0.00000 0.00000 0.00000 1.91104 A5 2.26772 0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 -0.00000 -0.00000 0.00000 -0.00000 1.95225 A7 1.79218 0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 -0.00000 -0.00000 0.00000 0.00000 1.79123 A9 1.87558 -0.00000 -0.00000 0.00000 0.00000 1.87558 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 -0.00000 0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 0.00000 1.92497 A13 1.91077 -0.00000 -0.00000 -0.00000 -0.00000 1.91077 A14 1.92111 0.00000 0.00000 -0.00000 0.00000 1.92111 A15 1.94509 -0.00000 -0.00000 0.00000 0.00000 1.94509 A16 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 -0.00000 0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 -0.00000 0.00000 -0.00000 1.87429 A21 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 -0.00000 0.00000 1.89680 A23 1.87802 0.00000 -0.00000 0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 -0.00000 0.00000 -0.00000 1.90042 A25 1.94867 0.00000 -0.00000 0.00000 -0.00000 1.94867 A26 1.90709 -0.00000 -0.00000 0.00000 0.00000 1.90709 A27 2.14468 0.00000 0.00000 -0.00000 0.00000 2.14468 A28 2.10705 -0.00000 -0.00000 0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 -0.00000 0.00000 2.03143 A30 1.92576 0.00000 -0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 -0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91847 -0.00000 -0.00000 0.00000 -0.00000 1.91847 A33 1.90018 0.00000 -0.00000 0.00000 0.00000 1.90018 A34 1.89799 0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 0.00000 -0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 0.00000 -0.00000 0.00000 1.98579 A37 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.248139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763095 -1.701440 2.596208 2 9 0 -3.549691 -0.999414 1.766640 3 9 0 -6.991879 -0.956878 -1.398856 4 8 0 -0.814834 0.236321 -1.265774 5 7 0 -2.119045 2.019096 0.700572 6 7 0 1.555735 -1.052737 0.249912 7 7 0 -1.848851 2.725703 -0.421728 8 7 0 -3.658629 3.572118 0.623455 9 7 0 8.633002 0.990649 -1.670352 10 6 0 -1.514116 -0.222438 -0.134673 11 6 0 -0.878729 -1.580941 0.288763 12 6 0 -1.367038 0.817488 1.003883 13 6 0 -2.998752 -0.433057 -0.467698 14 6 0 -0.818899 -2.561916 -0.886635 15 6 0 0.489460 -1.408494 0.897812 16 6 0 -3.943045 -0.805900 0.487404 17 6 0 -3.470904 -0.247743 -1.767056 18 6 0 2.658963 -0.984296 1.074907 19 6 0 -5.286149 -0.988199 0.208272 20 6 0 -4.810071 -0.420045 -2.100268 21 6 0 -3.203620 2.529748 1.300455 22 6 0 2.417499 -1.300433 2.383292 23 6 0 -5.695416 -0.787368 -1.100574 24 6 0 3.953999 -0.573949 0.498520 25 6 0 -2.799188 3.644528 -0.422067 26 6 0 5.152194 -0.726491 1.207418 27 6 0 3.990392 -0.016968 -0.785700 28 6 0 6.357601 -0.323718 0.655659 29 6 0 5.190407 0.387306 -1.349019 30 6 0 6.379632 0.236310 -0.627154 31 6 0 7.625814 0.653209 -1.204214 32 1 0 -1.530261 -1.997719 1.061592 33 1 0 -0.312867 1.081550 1.107256 34 1 0 -1.734978 0.429381 1.952518 35 1 0 -0.160210 -2.178896 -1.666829 36 1 0 -1.815025 -2.714675 -1.308646 37 1 0 -0.436374 -3.527147 -0.546776 38 1 0 -1.012605 1.183149 -1.366234 39 1 0 -2.758069 0.032896 -2.532528 40 1 0 -5.983065 -1.274478 0.985464 41 1 0 -5.163984 -0.273756 -3.113423 42 1 0 -3.612937 2.120640 2.212701 43 1 0 3.102401 -1.307239 3.218165 44 1 0 -2.866857 4.390488 -1.200687 45 1 0 5.152727 -1.174149 2.194954 46 1 0 3.064089 0.097113 -1.336007 47 1 0 7.280625 -0.446613 1.210545 48 1 0 5.210050 0.820221 -2.342699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447600 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599965 4.266382 6.292640 0.000000 5 N 5.073712 3.506373 6.083464 2.957325 0.000000 6 N 2.560116 5.326225 8.705706 3.094926 4.810744 7 N 5.960687 4.643092 6.400540 2.824646 1.353460 8 N 7.159177 4.713559 5.975960 4.773248 2.188183 9 N 9.348064 12.813714 15.748126 9.486532 11.058277 10 C 3.851084 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107464 6.372449 2.392301 3.829913 12 C 3.663054 2.940562 6.368702 2.407079 1.449611 13 C 5.014760 2.369928 4.133582 2.419605 2.855135 14 C 3.920883 4.115642 6.398765 2.823809 5.019490 15 C 1.745062 4.151741 7.838946 3.014582 4.311795 16 C 5.234195 1.352264 3.588337 3.734376 3.369424 17 C 6.251245 3.613616 3.610499 2.745963 3.613208 18 C 2.534357 6.247087 9.962881 4.363021 5.655957 19 C 6.542501 2.333222 2.343790 4.864661 4.395081 20 C 7.399936 4.108187 2.353817 4.133899 4.586474 21 C 5.942791 3.576601 5.813238 4.189467 1.340496 22 C 1.715573 6.006515 10.146874 5.111288 5.867798 23 C 7.497606 3.587481 1.341089 4.989521 4.889867 24 C 3.981632 7.621975 11.115706 5.148887 6.606555 25 C 7.097832 5.188438 6.301247 4.033036 2.089244 26 C 4.705683 8.724105 12.422731 6.530628 7.788841 27 C 4.968923 8.020754 11.039460 4.835786 6.609068 28 C 6.079666 9.992260 13.521483 7.446433 8.794561 29 C 6.287191 9.381878 12.256321 6.007715 7.764769 30 C 6.759469 10.288280 13.446803 7.222754 8.784571 31 C 8.190512 11.681141 14.707386 8.451161 10.022781 32 H 2.775304 2.360466 6.080001 3.304452 4.075759 33 H 3.334622 3.904129 7.419231 2.568589 2.075250 34 H 3.345909 2.317151 6.386582 3.352810 2.059628 35 H 4.387931 4.966736 6.945274 2.534295 5.202380 36 H 4.787613 3.925375 5.467888 3.116183 5.151502 37 H 3.827568 4.629694 7.092741 3.850180 5.928581 38 H 5.212956 4.584243 6.350787 0.972465 2.488916 39 H 6.458363 4.491678 4.493329 2.328565 3.847892 40 H 6.948919 2.570449 2.608363 5.836198 5.085219 41 H 8.352750 5.191101 2.597613 4.752798 5.392159 42 H 5.822803 3.152413 5.825093 4.845598 2.128041 43 H 2.452463 6.815571 11.105589 6.150855 6.683283 44 H 8.043914 6.190503 6.756433 4.633804 3.130097 45 H 4.439359 8.714704 12.667049 7.041154 8.081377 46 H 4.898130 7.387210 10.111248 3.882055 5.891226 47 H 6.780328 10.858663 14.518047 8.493233 9.731063 48 H 7.108233 9.845343 12.366729 6.148164 8.025860 6 7 8 9 10 6 N 0.000000 7 N 5.130196 0.000000 8 N 6.979857 2.254800 0.000000 9 N 7.612526 10.697603 12.767526 0.000000 10 C 3.203324 2.980936 4.424065 10.334113 0.000000 11 C 2.491409 4.471365 5.864629 10.046105 1.558379 12 C 3.550889 2.430184 3.603346 10.352889 1.548996 13 C 4.652130 3.361867 4.203270 11.780111 1.536037 14 C 3.034509 5.407019 6.926097 10.127851 2.553808 15 C 1.297412 4.929551 6.487559 8.869533 2.546973 16 C 5.509438 4.205281 4.389355 12.885668 2.574316 17 C 5.475699 3.644495 4.510113 12.167478 2.548399 18 C 1.379280 6.026972 7.802351 6.864838 4.411133 19 C 6.842315 5.099508 4.859803 14.184070 3.864225 20 C 6.815213 4.634874 4.968083 13.523724 3.842647 21 C 6.048908 2.199934 1.323592 12.300412 3.533913 22 C 2.314152 6.502280 7.984868 7.766181 4.791640 23 C 7.380611 5.253434 5.111349 14.449552 4.328439 24 C 2.458194 6.738518 8.669348 5.389345 5.515866 25 C 6.440591 1.321886 1.355359 11.802384 4.085026 26 C 3.736010 7.974107 9.820878 4.831786 6.818722 27 C 2.841279 6.461538 8.565908 4.832362 5.546680 28 C 4.873809 8.820747 10.747252 3.509321 7.911940 29 C 4.223879 7.475234 9.609325 3.509806 6.840837 30 C 5.069603 8.599256 10.651682 2.595181 7.922389 31 C 6.470750 9.730200 11.798265 1.159990 9.243863 32 H 3.327940 4.961094 5.978712 10.940100 2.140779 33 H 2.963425 2.720345 4.198943 9.367600 2.164664 34 H 3.990530 3.305011 3.917095 10.997054 2.197729 35 H 2.808309 5.334498 7.110449 9.347010 2.829892 36 H 4.068558 5.512302 6.830494 11.091507 2.771282 37 H 3.275044 6.411619 7.883650 10.194434 3.500352 38 H 3.769281 1.992705 4.082583 9.652320 1.934924 39 H 5.246854 3.540249 4.826730 11.463732 2.713360 40 H 7.577843 5.922277 5.387350 15.027095 4.725781 41 H 7.554697 5.218436 5.569658 13.929752 4.711382 42 H 6.374796 3.227741 2.152807 12.896434 3.924949 43 H 3.356706 7.350397 8.732249 7.730810 5.807800 44 H 7.161861 2.101101 2.150378 12.001094 4.923960 45 H 4.091000 8.430775 10.130975 5.633760 7.125988 46 H 2.472333 5.646447 7.817294 5.650043 4.743973 47 H 5.836486 9.801797 11.668854 3.492021 8.899850 48 H 4.856297 7.559700 9.748050 3.492520 7.153805 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075599 0.000000 15 C 1.507521 2.900489 3.870881 2.495283 0.000000 16 C 3.167046 3.088357 1.393887 3.838211 4.492066 17 C 3.566957 3.638554 1.394847 3.628178 4.912571 18 C 3.672774 4.411366 5.890096 4.293257 2.217667 19 C 4.447828 4.387817 2.448940 4.861248 5.831790 20 C 4.744534 4.798096 2.438510 4.689347 6.168513 21 C 4.829741 2.528403 3.456378 6.032852 5.413937 22 C 3.915464 4.550943 6.181930 4.770538 2.436321 23 C 5.075480 5.073378 2.792502 5.193767 6.529322 24 C 4.940980 5.523127 7.020981 5.352684 3.585935 25 C 5.612394 3.475132 4.082721 6.531258 6.171736 26 C 6.160036 6.702662 8.326466 6.588459 4.722507 27 C 5.225784 5.709727 7.008737 5.442080 4.126388 28 C 7.353889 7.816243 9.424182 7.674004 5.972474 29 C 6.587164 6.980064 8.277200 6.709953 5.511084 30 C 7.538243 7.937818 9.403593 7.727629 6.302779 31 C 8.918949 9.261429 10.705318 9.041630 7.719889 32 H 1.093373 2.820526 2.635026 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184078 2.624484 34 H 2.746386 1.088997 2.863280 4.224672 3.072184 35 H 2.167523 4.191355 3.541636 1.090540 2.755535 36 H 2.171110 4.245546 2.704474 1.092564 3.447494 37 H 2.163683 4.706011 4.018138 1.092475 2.726296 38 H 3.224458 2.424209 2.713718 3.780615 3.754826 39 H 3.754473 3.880304 2.130390 3.633510 4.938754 40 H 5.160772 5.067975 3.424295 5.641885 6.474506 41 H 5.625567 5.706121 3.422494 5.392033 7.024177 42 H 4.987899 2.864176 3.752750 6.272070 5.568966 43 H 4.950324 5.421567 7.181494 5.813793 3.495962 44 H 6.467540 4.458241 4.880702 7.254563 7.021165 45 H 6.338573 6.920448 8.607296 6.861662 4.845983 46 H 4.582745 5.062501 6.147608 4.727575 3.726327 47 H 8.289236 8.742010 10.415482 8.629887 6.866071 48 H 7.054317 7.379546 8.512976 7.064502 6.144269 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630496 6.796656 0.000000 19 C 1.383863 2.783039 7.992238 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512029 4.146747 6.838805 4.231517 4.779841 22 C 6.655484 7.280579 1.367523 8.010892 8.550741 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900457 7.769713 1.475712 9.253982 9.142555 25 C 4.684214 4.172526 7.311522 5.295703 4.835366 26 C 9.124039 9.134250 2.510025 10.489318 10.501496 27 C 8.073576 7.529095 2.484006 9.380058 8.907229 28 C 10.313297 10.122985 3.780484 11.671272 11.503100 29 C 9.392344 8.694616 3.763632 10.680609 10.061101 30 C 10.434850 9.928079 4.269693 11.759584 11.305323 31 C 11.782575 11.147451 5.704861 13.092293 12.514233 32 H 2.751663 3.850943 4.310081 3.981706 4.821158 33 H 4.138221 4.472347 3.619466 5.461279 5.724320 34 H 2.923702 4.160188 4.698446 4.202707 5.157790 35 H 4.564611 3.834070 4.109978 5.586503 4.990254 36 H 3.376046 3.006298 5.356501 4.162987 3.855164 37 H 4.557571 4.631625 4.321696 5.526000 5.585396 38 H 3.997470 2.872515 4.912982 5.045493 4.186859 39 H 3.350781 1.082977 6.587299 3.865981 2.145394 40 H 2.151584 3.865424 8.647361 1.082440 3.409944 41 H 3.839248 2.163307 8.901992 3.399854 1.083114 42 H 3.413247 4.633343 7.090270 4.059834 5.146835 43 H 7.572760 8.317650 2.212348 8.917904 9.574971 44 H 5.568687 4.711563 8.037494 6.063696 5.265601 45 H 9.261986 9.535343 2.740330 10.627870 10.875429 46 H 7.296587 6.558267 2.673215 8.560910 7.928048 47 H 11.252679 11.158003 4.654811 12.618307 12.535834 48 H 9.717658 8.765322 4.630805 10.952079 10.099498 21 22 23 24 25 21 C 0.000000 22 C 6.887656 0.000000 23 C 4.793458 8.844205 0.000000 24 C 7.842675 2.537908 9.783347 0.000000 25 C 2.091263 7.715990 5.337623 8.015521 0.000000 26 C 8.968354 3.031608 11.090590 1.400527 9.218758 27 C 7.911486 3.763481 9.721500 1.400276 7.722511 28 C 9.998748 4.411699 12.189116 2.421695 10.037691 29 C 9.059219 4.946477 10.951837 2.422007 8.677694 30 C 10.040630 5.207962 12.127606 2.794165 9.793302 31 C 11.272595 6.619174 13.399298 4.229356 10.873841 32 H 4.832716 4.221127 4.846486 5.693969 5.970459 33 H 3.238990 3.841485 6.110582 4.617075 3.884518 34 H 2.644548 4.518947 5.146545 5.956949 4.136226 35 H 6.343377 4.880549 5.735460 4.918466 6.513517 36 H 6.019931 5.791783 4.337654 6.413283 6.495696 37 H 6.910564 4.657053 5.955721 5.393459 7.551912 38 H 3.704741 5.656212 5.087458 5.588547 3.184607 39 H 4.596144 7.261512 3.369174 7.389681 4.183255 40 H 4.721935 8.516107 2.161383 9.973620 6.026180 41 H 5.584350 9.420553 2.144243 9.811924 5.309294 42 H 1.080325 6.935344 4.875553 8.213267 3.150623 43 H 7.626663 1.079884 9.814447 2.942686 8.520566 44 H 3.135518 8.553123 5.900929 8.605639 1.080409 45 H 9.184090 2.744611 11.344264 2.162192 9.659265 46 H 7.221691 4.025469 8.807195 2.146568 6.913571 47 H 10.898908 5.074873 13.184651 3.404355 11.000250 48 H 9.326569 5.884769 11.093079 3.404982 8.707091 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803859 6.149267 8.073749 7.527734 8.391017 33 H 5.757250 4.827842 6.831826 6.066406 6.965066 34 H 7.023129 6.362148 8.230360 7.672214 8.516976 35 H 6.212279 4.762124 7.163623 5.942684 7.048665 36 H 7.669785 6.422925 8.738820 7.661592 8.736426 37 H 6.492531 5.654618 7.606963 6.901247 7.786399 38 H 6.948032 5.177575 7.789649 6.253880 7.489186 39 H 8.782718 6.971057 9.663702 8.043915 9.336456 40 H 11.150944 10.207263 12.381629 11.535069 12.558635 41 H 11.193666 9.449171 12.122515 10.524425 11.819339 42 H 9.270613 8.448100 10.383202 9.653453 10.557789 43 H 2.929509 4.299332 4.257943 5.300040 5.282922 44 H 9.812626 8.162092 10.524276 8.998165 10.153015 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279434 3.311500 0.000000 34 H 9.881269 2.593545 1.778255 0.000000 35 H 8.298012 3.058455 4.283614 4.731033 0.000000 36 H 10.024121 2.492618 4.743878 4.530638 1.775885 37 H 9.105300 2.474386 4.898077 4.856641 1.774421 38 H 8.656175 4.034877 2.572568 3.479095 3.481419 39 H 10.486861 4.306810 4.508516 4.617310 3.519990 40 H 13.918056 4.511799 6.141405 4.678095 6.462064 41 H 12.964693 5.797132 6.571477 6.157616 5.546164 42 H 11.837998 4.756414 3.632104 2.540626 6.742261 43 H 6.622844 5.156465 4.671863 5.293198 5.938652 44 H 11.138376 6.907502 4.774781 5.187891 7.120395 45 H 4.583639 6.828258 6.011986 7.076055 6.644561 46 H 4.597385 5.589710 4.282812 5.827164 3.960526 47 H 2.675785 8.947616 7.746423 9.088398 8.163707 48 H 2.675810 8.059887 6.517138 8.175270 6.187988 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979977 4.815646 0.000000 39 H 3.152200 4.691204 2.393735 0.000000 40 H 4.970882 6.179649 6.022947 4.948343 0.000000 41 H 4.520047 6.286695 4.733834 2.493972 4.298048 42 H 6.246010 7.042923 4.522100 5.254205 4.318616 43 H 6.830372 5.623673 6.644699 8.319348 9.355839 44 H 7.183407 8.308056 3.708461 4.557877 6.825090 45 H 7.949717 6.655203 7.500016 9.294447 11.201732 46 H 5.631399 5.100136 4.218984 5.944184 9.440418 47 H 9.706764 8.492934 8.835925 10.724547 13.291407 48 H 7.931988 7.348949 6.309250 8.009172 11.863821 41 42 43 44 45 41 H 0.000000 42 H 6.042058 0.000000 43 H 10.463757 7.606384 0.000000 44 H 5.539902 4.166540 9.360683 0.000000 45 H 11.637186 9.364444 2.295323 10.334858 0.000000 46 H 8.426027 7.827558 4.765937 7.323080 4.294904 47 H 13.175540 11.236761 4.714740 11.497086 2.454856 48 H 10.459989 10.014382 6.315970 8.904349 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833758 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9421186494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9000013553 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 2797. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2797. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3610 233. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 4 cycles NFock= 4 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 0.000000542 -0.000003396 -0.000002294 2 9 0.000000384 -0.000002260 -0.000000392 3 9 -0.000000353 0.000001992 0.000000450 4 8 -0.000000307 0.000001635 0.000000583 5 7 0.000000292 -0.000000946 0.000003457 6 7 -0.000000125 -0.000000427 -0.000001578 7 7 -0.000000126 0.000000486 0.000004111 8 7 0.000000158 -0.000000746 0.000005565 9 7 -0.000000470 0.000001875 -0.000000497 10 6 -0.000000040 0.000000179 0.000000220 11 6 0.000000031 -0.000000423 -0.000001759 12 6 0.000000252 -0.000001324 0.000001509 13 6 -0.000000101 0.000000649 0.000000222 14 6 -0.000000261 0.000001175 -0.000003038 15 6 0.000000318 -0.000001263 -0.000001941 16 6 0.000000099 -0.000000554 -0.000000098 17 6 -0.000000363 0.000002393 0.000000622 18 6 0.000000153 -0.000001482 -0.000001842 19 6 0.000000034 -0.000000163 0.000000009 20 6 -0.000000487 0.000002861 0.000000649 21 6 0.000000429 -0.000001733 0.000004097 22 6 0.000000524 -0.000003300 -0.000002046 23 6 -0.000000259 0.000001562 0.000000439 24 6 0.000000144 -0.000000781 -0.000001531 25 6 0.000000060 0.000000814 0.000005567 26 6 0.000000293 -0.000001772 -0.000001985 27 6 -0.000000171 0.000000910 -0.000000849 28 6 0.000000158 -0.000001044 -0.000001776 29 6 -0.000000239 0.000001578 -0.000000566 30 6 -0.000000135 0.000000620 -0.000001042 31 6 -0.000000148 0.000001370 -0.000000804 32 1 0.000000216 -0.000001372 -0.000002149 33 1 0.000000278 -0.000001500 0.000001610 34 1 0.000000485 -0.000002523 0.000001062 35 1 -0.000000433 0.000002157 -0.000002714 36 1 -0.000000368 0.000001739 -0.000003033 37 1 -0.000000215 0.000000704 -0.000004416 38 1 -0.000000262 0.000001789 0.000001874 39 1 -0.000000558 0.000003387 0.000000797 40 1 0.000000198 -0.000001167 -0.000000199 41 1 -0.000000716 0.000004202 0.000000927 42 1 0.000000593 -0.000002834 0.000003705 43 1 0.000000721 -0.000004349 -0.000002293 44 1 -0.000000145 0.000001640 0.000006528 45 1 0.000000468 -0.000003046 -0.000002591 46 1 -0.000000306 0.000001624 -0.000000457 47 1 0.000000263 -0.000001815 -0.000002125 48 1 -0.000000506 0.000002880 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006528 RMS 0.000001801 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 0.000000036 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 123 124 125 127 132 DE= -7.28D-12 DEPred=-2.25D-11 R= 3.24D-01 Trust test= 3.24D-01 RLast= 3.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00299 0.00350 0.00494 0.00501 0.00576 Eigenvalues --- 0.00783 0.00978 0.01202 0.01467 0.01499 Eigenvalues --- 0.01696 0.01853 0.01919 0.02076 0.02102 Eigenvalues --- 0.02151 0.02165 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02225 0.02243 0.02254 Eigenvalues --- 0.02263 0.02278 0.02287 0.02321 0.02475 Eigenvalues --- 0.02514 0.02595 0.02778 0.03607 0.03950 Eigenvalues --- 0.05011 0.05153 0.05285 0.05511 0.05615 Eigenvalues --- 0.05697 0.05987 0.06381 0.06537 0.06918 Eigenvalues --- 0.07967 0.08278 0.08429 0.09324 0.12297 Eigenvalues --- 0.14625 0.15159 0.15504 0.15905 0.15973 Eigenvalues --- 0.15997 0.16001 0.16006 0.16009 0.16012 Eigenvalues --- 0.16041 0.16107 0.16178 0.16470 0.17049 Eigenvalues --- 0.17346 0.19419 0.21851 0.22126 0.22263 Eigenvalues --- 0.22859 0.23150 0.23296 0.24045 0.24097 Eigenvalues --- 0.24641 0.24710 0.24856 0.24898 0.25048 Eigenvalues --- 0.25468 0.25886 0.26315 0.26957 0.27527 Eigenvalues --- 0.28778 0.29445 0.30019 0.31336 0.31855 Eigenvalues --- 0.32721 0.33295 0.33758 0.34507 0.34524 Eigenvalues --- 0.34598 0.34683 0.34872 0.34988 0.35200 Eigenvalues --- 0.35464 0.35491 0.35578 0.35615 0.35665 Eigenvalues --- 0.35738 0.35791 0.36060 0.36071 0.36564 Eigenvalues --- 0.37020 0.40654 0.41605 0.42366 0.42684 Eigenvalues --- 0.42948 0.43678 0.44331 0.46079 0.46548 Eigenvalues --- 0.46734 0.46951 0.47633 0.47860 0.47999 Eigenvalues --- 0.48270 0.49244 0.50008 0.50429 0.52232 Eigenvalues --- 0.52539 0.53690 0.55638 0.56487 0.61313 Eigenvalues --- 0.63908 0.66069 1.31007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 RFO step: Lambda=-2.15397405D-12. 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= 2.98583555D-03 Skip linear search -- no minimum in search direction. 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 -0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63406 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 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 2.61512 -0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 -0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 0.00000 0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96069 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 -0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 -0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 -0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 -0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 -0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 -0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 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0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.655207D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701410 2.596215 2 9 0 -3.549698 -0.999443 1.766629 3 9 0 -6.991870 -0.956884 -1.398884 4 8 0 -0.814830 0.236337 -1.265757 5 7 0 -2.119059 2.019094 0.700592 6 7 0 1.555738 -1.052735 0.249913 7 7 0 -1.848853 2.725713 -0.421697 8 7 0 -3.658651 3.572108 0.623467 9 7 0 8.633011 0.990607 -1.670378 10 6 0 -1.514118 -0.222433 -0.134663 11 6 0 -0.878726 -1.580935 0.288767 12 6 0 -1.367052 0.817486 1.003901 13 6 0 -2.998751 -0.433055 -0.467699 14 6 0 -0.818894 -2.561906 -0.886634 15 6 0 0.489463 -1.408485 0.897815 16 6 0 -3.943046 -0.805915 0.487394 17 6 0 -3.470897 -0.247726 -1.767057 18 6 0 2.658965 -0.984285 1.074908 19 6 0 -5.286149 -0.988217 0.208252 20 6 0 -4.810062 -0.420030 -2.100278 21 6 0 -3.203646 2.529734 1.300463 22 6 0 2.417500 -1.300406 2.383297 23 6 0 -5.695410 -0.787371 -1.100593 24 6 0 3.954003 -0.573947 0.498516 25 6 0 -2.799195 3.644535 -0.422041 26 6 0 5.152195 -0.726461 1.207426 27 6 0 3.990401 -0.017004 -0.785720 28 6 0 6.357602 -0.323699 0.655661 29 6 0 5.190417 0.387259 -1.349045 30 6 0 6.379639 0.236289 -0.627169 31 6 0 7.625822 0.653177 -1.204235 32 1 0 -1.530256 -1.997718 1.061596 33 1 0 -0.312882 1.081550 1.107284 34 1 0 -1.734997 0.429372 1.952530 35 1 0 -0.160210 -2.178879 -1.666829 36 1 0 -1.815021 -2.714668 -1.308643 37 1 0 -0.436363 -3.527136 -0.546779 38 1 0 -1.012601 1.183166 -1.366210 39 1 0 -2.758061 0.032927 -2.532522 40 1 0 -5.983067 -1.274510 0.985437 41 1 0 -5.163970 -0.273729 -3.113432 42 1 0 -3.612974 2.120615 2.212700 43 1 0 3.102401 -1.307204 3.218170 44 1 0 -2.866856 4.390501 -1.200654 45 1 0 5.152725 -1.174089 2.194976 46 1 0 3.064100 0.097056 -1.336036 47 1 0 7.280624 -0.446572 1.210557 48 1 0 5.210063 0.820142 -2.342738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755264 4.676626 0.000000 4 O 4.599951 4.266382 6.292640 0.000000 5 N 5.073693 3.506384 6.083464 2.957324 0.000000 6 N 2.560116 5.326232 8.705706 3.094924 4.810757 7 N 5.960662 4.643105 6.400549 2.824647 1.353460 8 N 7.159161 4.713573 5.975954 4.773244 2.188183 9 N 9.348065 12.813731 15.748121 9.486535 11.058313 10 C 3.851075 2.891754 5.669519 1.406714 2.467397 11 C 2.834504 3.107459 6.372451 2.392301 3.829914 12 C 3.663036 2.940566 6.368701 2.407079 1.449611 13 C 5.014757 2.369928 4.133583 2.419605 2.855136 14 C 3.920891 4.115627 6.398760 2.823812 5.019490 15 C 1.745063 4.151744 7.838949 3.014575 4.311796 16 C 5.234197 1.352264 3.588337 3.734375 3.369431 17 C 6.251243 3.613616 3.610499 2.745963 3.613203 18 C 2.534357 6.247096 9.962882 4.363013 5.655963 19 C 6.542505 2.333222 2.343790 4.864660 4.395086 20 C 7.399938 4.108187 2.353817 4.133899 4.586469 21 C 5.942777 3.576611 5.813228 4.189462 1.340495 22 C 1.715573 6.006522 10.146878 5.111275 5.867789 23 C 7.497611 3.587480 1.341089 4.989521 4.889868 24 C 3.981633 7.621987 11.115705 5.148883 6.606571 25 C 7.097810 5.188454 6.301254 4.033034 2.089245 26 C 4.705682 8.724114 12.422731 6.530620 7.788844 27 C 4.968924 8.020771 11.039457 4.835790 6.609109 28 C 6.079666 9.992271 13.521483 7.446427 8.794571 29 C 6.287192 9.381896 12.256317 6.007721 7.764814 30 C 6.759470 10.288296 13.446801 7.222754 8.784600 31 C 8.190513 11.681157 14.707383 8.451163 10.022814 32 H 2.775306 2.360460 6.080010 3.304453 4.075757 33 H 3.334594 3.904132 7.419230 2.568590 2.075250 34 H 3.345898 2.317156 6.386579 3.352811 2.059628 35 H 4.387940 4.966723 6.945261 2.534297 5.202380 36 H 4.787619 3.925353 5.467880 3.116192 5.151502 37 H 3.827583 4.629681 7.092739 3.850182 5.928581 38 H 5.212935 4.584247 6.350790 0.972465 2.488915 39 H 6.458360 4.491678 4.493329 2.328564 3.847884 40 H 6.948926 2.570449 2.608363 5.836198 5.085226 41 H 8.352752 5.191101 2.597613 4.752798 5.392152 42 H 5.822796 3.152419 5.825073 4.845593 2.128041 43 H 2.452463 6.815579 11.105594 6.150839 6.683271 44 H 8.043890 6.190520 6.756446 4.633803 3.130097 45 H 4.439358 8.714709 12.667051 7.041142 8.081364 46 H 4.898132 7.387230 10.111245 3.882067 5.891284 47 H 6.780327 10.858672 14.518047 8.493225 9.731065 48 H 7.108234 9.845364 12.366724 6.148175 8.025919 6 7 8 9 10 6 N 0.000000 7 N 5.130202 0.000000 8 N 6.979869 2.254800 0.000000 9 N 7.612526 10.697629 12.767569 0.000000 10 C 3.203329 2.980939 4.424062 10.334123 0.000000 11 C 2.491409 4.471367 5.864628 10.046104 1.558379 12 C 3.550905 2.430183 3.603346 10.352922 1.548996 13 C 4.652132 3.361873 4.203266 11.780115 1.536037 14 C 3.034504 5.407023 6.926093 10.127838 2.553808 15 C 1.297411 4.929546 6.487560 8.869533 2.546972 16 C 5.509441 4.205292 4.389361 12.885677 2.574315 17 C 5.475698 3.644497 4.510099 12.167473 2.548399 18 C 1.379280 6.026967 7.802358 6.864838 4.411134 19 C 6.842318 5.099521 4.859807 14.184075 3.864225 20 C 6.815212 4.634877 4.968069 13.523716 3.842647 21 C 6.048924 2.199934 1.323593 12.300458 3.533909 22 C 2.314152 6.502261 7.984861 7.766182 4.791635 23 C 7.380612 5.253442 5.111344 14.449550 4.328439 24 C 2.458194 6.738523 8.669365 5.389345 5.515870 25 C 6.440598 1.321886 1.355359 11.802415 4.085027 26 C 3.736012 7.974097 9.820881 4.831786 6.818722 27 C 2.841278 6.461571 8.565952 4.832362 5.546693 28 C 4.873810 8.820744 10.747264 3.509321 7.911943 29 C 4.223877 7.475270 9.609375 3.509806 6.840850 30 C 5.069603 8.599275 10.651716 2.595181 7.922397 31 C 6.470750 9.730223 11.798305 1.159990 9.243872 32 H 3.327939 4.961095 5.978711 10.940099 2.140779 33 H 2.963444 2.720342 4.198944 9.367639 2.164664 34 H 3.990550 3.305011 3.917096 10.997092 2.197729 35 H 2.808305 5.334500 7.110444 9.346998 2.829891 36 H 4.068554 5.512310 6.830489 11.091495 2.771283 37 H 3.275034 6.411622 7.883647 10.194411 3.500352 38 H 3.769280 1.992705 4.082578 9.652327 1.934924 39 H 5.246852 3.540245 4.826711 11.463723 2.713361 40 H 7.577847 5.922291 5.387360 15.027103 4.725780 41 H 7.554695 5.218437 5.569638 13.929739 4.711382 42 H 6.374815 3.227741 2.152807 12.896486 3.924944 43 H 3.356706 7.350372 8.732239 7.730813 5.807794 44 H 7.161865 2.101101 2.150378 12.001119 4.923962 45 H 4.091004 8.430749 10.130961 5.633760 7.125984 46 H 2.472329 5.646500 7.817355 5.650042 4.743991 47 H 5.836488 9.801786 11.668857 3.492022 8.899851 48 H 4.856295 7.559755 9.748117 3.492520 7.153822 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075595 0.000000 15 C 1.507521 2.900491 3.870882 2.495283 0.000000 16 C 3.167044 3.088359 1.393887 3.838201 4.492068 17 C 3.566961 3.638551 1.394847 3.628181 4.912571 18 C 3.672774 4.411376 5.890097 4.293255 2.217667 19 C 4.447828 4.387818 2.448940 4.861238 5.831793 20 C 4.744538 4.798093 2.438510 4.689348 6.168514 21 C 4.829740 2.528403 3.456371 6.032847 5.413940 22 C 3.915464 4.550938 6.181929 4.770543 2.436321 23 C 5.075482 5.073377 2.792502 5.193762 6.529324 24 C 4.940980 5.523145 7.020983 5.352679 3.585935 25 C 5.612395 3.475132 4.082725 6.531259 6.171733 26 C 6.160038 6.702669 8.326466 6.588463 4.722508 27 C 5.225782 5.709765 7.008743 5.442061 4.126387 28 C 7.353890 7.816256 9.424184 7.674005 5.972475 29 C 6.587162 6.980104 8.277206 6.709934 5.511083 30 C 7.538242 7.937846 9.403597 7.727619 6.302779 31 C 8.918949 9.261460 10.705322 9.041618 7.719889 32 H 1.093373 2.820521 2.635031 2.149406 2.110281 33 H 2.842354 1.091646 3.462440 4.184080 2.624483 34 H 2.746388 1.088997 2.863279 4.224671 3.072193 35 H 2.167523 4.191357 3.541628 1.090540 2.755536 36 H 2.171109 4.245545 2.704470 1.092564 3.447494 37 H 2.163682 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424208 2.713721 3.780619 3.754818 39 H 3.754480 3.880300 2.130390 3.633520 4.938754 40 H 5.160770 5.067977 3.424295 5.641872 6.474510 41 H 5.625572 5.706117 3.422494 5.392037 7.024178 42 H 4.987896 2.864176 3.752738 6.272062 5.568973 43 H 4.950324 5.421559 7.181492 5.813799 3.495962 44 H 6.467541 4.458241 4.880708 7.254566 7.021160 45 H 6.338577 6.920442 8.607295 6.861675 4.845986 46 H 4.582741 5.062552 6.147616 4.727545 3.726325 47 H 8.289238 8.742016 10.415482 8.629892 6.866072 48 H 7.054313 7.379596 8.512984 7.064475 6.144268 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630501 6.796653 0.000000 19 C 1.383863 2.783039 7.992243 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512029 4.146732 6.838817 4.231515 4.779824 22 C 6.655488 7.280576 1.367523 8.010898 8.550740 23 C 2.364915 2.384082 8.635228 1.385969 1.384973 24 C 7.900463 7.769710 1.475712 9.253987 9.142552 25 C 4.684226 4.172523 7.311520 5.295715 4.835365 26 C 9.124043 9.134246 2.510025 10.489322 10.501493 27 C 8.073585 7.529092 2.484007 9.380064 8.907224 28 C 10.313303 10.122981 3.780484 11.671277 11.503095 29 C 9.392354 8.694613 3.763632 10.680615 10.061095 30 C 10.434858 9.928075 4.269693 11.759589 11.305317 31 C 11.782583 11.147447 5.704861 13.092299 12.514227 32 H 2.751665 3.850953 4.310081 3.981710 4.821169 33 H 4.138222 4.472345 3.619475 5.461280 5.724318 34 H 2.923703 4.160185 4.698463 4.202707 5.157786 35 H 4.564598 3.834065 4.109978 5.586489 4.990246 36 H 3.376030 3.006305 5.356500 4.162971 3.855168 37 H 4.557563 4.631631 4.321692 5.525993 5.585401 38 H 3.997474 2.872516 4.912972 5.045497 4.186860 39 H 3.350781 1.082977 6.587293 3.865981 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409944 41 H 3.839248 2.163307 8.901988 3.399854 1.083114 42 H 3.413240 4.633324 7.090289 4.059823 5.146812 43 H 7.572765 8.317646 2.212349 8.917911 9.574970 44 H 5.568701 4.711564 8.037488 6.063712 5.265604 45 H 9.261989 9.535340 2.740331 10.627874 10.875428 46 H 7.296599 6.558266 2.673216 8.560917 7.928044 47 H 11.252683 11.157999 4.654811 12.618311 12.535829 48 H 9.717670 8.765319 4.630805 10.952085 10.099491 21 22 23 24 25 21 C 0.000000 22 C 6.887655 0.000000 23 C 4.793448 8.844207 0.000000 24 C 7.842697 2.537908 9.783347 0.000000 25 C 2.091263 7.715974 5.337629 8.015528 0.000000 26 C 8.968363 3.031607 11.090590 1.400527 9.218750 27 C 7.911533 3.763483 9.721499 1.400276 7.722547 28 C 9.998766 4.411699 12.189115 2.421695 10.037691 29 C 9.059271 4.946479 10.951836 2.422008 8.677734 30 C 10.040668 5.207963 12.127606 2.794165 9.793324 31 C 11.272638 6.619176 13.399297 4.229356 10.873869 32 H 4.832713 4.221127 4.846495 5.693969 5.970460 33 H 3.238993 3.841473 6.110581 4.617096 3.884517 34 H 2.644549 4.518952 5.146542 5.956973 4.136227 35 H 6.343372 4.880555 5.735448 4.918462 6.513516 36 H 6.019922 5.791786 4.337647 6.413279 6.495700 37 H 6.910560 4.657060 5.955720 5.393448 7.551913 38 H 3.704736 5.656193 5.087462 5.588543 3.184605 39 H 4.596125 7.261506 3.369174 7.389674 4.183244 40 H 4.721938 8.516115 2.161383 9.973627 6.026196 41 H 5.584331 9.420551 2.144243 9.811918 5.309288 42 H 1.080325 6.935352 4.875534 8.213296 3.150623 43 H 7.626659 1.079884 9.814450 2.942687 8.520545 44 H 3.135518 8.553102 5.900940 8.605641 1.080409 45 H 9.184084 2.744608 11.344265 2.162193 9.659240 46 H 7.221752 4.025472 8.807194 2.146568 6.913626 47 H 10.898918 5.074872 13.184651 3.404355 11.000240 48 H 9.326635 5.884771 11.093077 3.404982 8.707151 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803860 6.149265 8.073750 7.527732 8.391016 33 H 5.757256 4.827890 6.831841 6.066456 6.965101 34 H 7.023144 6.362189 8.230380 7.672258 8.517009 35 H 6.212286 4.762103 7.163625 5.942664 7.048656 36 H 7.669789 6.422909 8.738821 7.661575 8.736418 37 H 6.492534 5.654588 7.606960 6.901215 7.786380 38 H 6.948020 5.177587 7.789641 6.253894 7.489190 39 H 8.782711 6.971050 9.663695 8.043908 9.336448 40 H 11.150950 10.207271 12.381636 11.535078 12.558643 41 H 11.193661 9.449162 12.122508 10.524414 11.819328 42 H 9.270631 8.448151 10.383229 9.653510 10.557834 43 H 2.929507 4.299337 4.257942 5.300044 5.282925 44 H 9.812611 8.162123 10.524268 8.998201 10.153031 45 H 1.084263 3.402115 2.131756 3.872894 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279471 3.311492 0.000000 34 H 9.881305 2.593540 1.778255 0.000000 35 H 8.298001 3.058455 4.283621 4.731035 0.000000 36 H 10.024111 2.492617 4.743879 4.530634 1.775885 37 H 9.105279 2.474387 4.898077 4.856641 1.774421 38 H 8.656182 4.034877 2.572567 3.479094 3.481421 39 H 10.486852 4.306821 4.508513 4.617306 3.519992 40 H 13.918064 4.511802 6.141406 4.678096 6.462048 41 H 12.964682 5.797144 6.571475 6.157612 5.546159 42 H 11.838047 4.756409 3.632108 2.540628 6.742253 43 H 6.622847 5.156466 4.671846 5.293200 5.938658 44 H 11.138398 6.907505 4.774779 5.187892 7.120395 45 H 4.583639 6.828261 6.011975 7.076057 6.644578 46 H 4.597385 5.589707 4.282879 5.827216 3.960490 47 H 2.675786 8.947617 7.746429 9.088412 8.163715 48 H 2.675810 8.059884 6.517201 8.175322 6.187957 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979987 4.815648 0.000000 39 H 3.152218 4.691215 2.393733 0.000000 40 H 4.970862 6.179639 6.022952 4.948343 0.000000 41 H 4.520056 6.286703 4.733835 2.493972 4.298048 42 H 6.245995 7.042917 4.522095 5.254184 4.318610 43 H 6.830376 5.623682 6.644677 8.319340 9.355848 44 H 7.183415 8.308059 3.708460 4.557868 6.825110 45 H 7.949730 6.655220 7.499996 9.294441 11.201738 46 H 5.631373 5.100092 4.219010 5.944178 9.440427 47 H 9.706770 8.492938 8.835913 10.724539 13.291413 48 H 7.931963 7.348907 6.309274 8.009165 11.863831 41 42 43 44 45 41 H 0.000000 42 H 6.042032 0.000000 43 H 10.463754 7.606391 0.000000 44 H 5.539901 4.166540 9.360656 0.000000 45 H 11.637183 9.364447 2.295315 10.334827 0.000000 46 H 8.426017 7.827621 4.765942 7.323131 4.294904 47 H 13.175533 11.236780 4.714737 11.497068 2.454856 48 H 10.459975 10.014451 6.315975 8.904406 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833760 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9418315645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8997142696 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 317 187. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 814 242. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000585 -0.000003540 -0.000002281 2 9 0.000000376 -0.000002248 -0.000000414 3 9 -0.000000275 0.000002009 0.000000481 4 8 -0.000000208 0.000001600 0.000000623 5 7 0.000000229 -0.000000790 0.000002848 6 7 0.000000544 -0.000000200 -0.000001795 7 7 -0.000000014 0.000000706 0.000004063 8 7 0.000000405 -0.000000768 0.000005750 9 7 0.000000086 0.000002093 -0.000000738 10 6 0.000000108 0.000000180 0.000000044 11 6 0.000000002 -0.000000293 -0.000001759 12 6 0.000000294 -0.000001302 0.000001529 13 6 -0.000000081 0.000000669 0.000000214 14 6 -0.000000243 0.000001102 -0.000003134 15 6 -0.000000305 -0.000001362 -0.000001525 16 6 0.000000032 -0.000000611 0.000000264 17 6 -0.000000555 0.000002367 0.000000414 18 6 0.000000422 -0.000001553 -0.000001535 19 6 -0.000000006 -0.000000141 0.000000043 20 6 -0.000000470 0.000002835 0.000000732 21 6 0.000000181 -0.000001365 0.000004289 22 6 0.000000517 -0.000003175 -0.000002464 23 6 -0.000000285 0.000001604 0.000000199 24 6 0.000000009 -0.000000852 -0.000001527 25 6 0.000000030 0.000000225 0.000005603 26 6 0.000000139 -0.000001743 -0.000002120 27 6 -0.000000139 0.000000848 -0.000000727 28 6 0.000000155 -0.000001094 -0.000001820 29 6 -0.000000300 0.000001640 -0.000000503 30 6 -0.000000022 0.000000646 -0.000001039 31 6 -0.000000835 0.000001126 -0.000000507 32 1 0.000000152 -0.000001417 -0.000002138 33 1 0.000000340 -0.000001436 0.000001623 34 1 0.000000409 -0.000002631 0.000001131 35 1 -0.000000422 0.000002175 -0.000002710 36 1 -0.000000371 0.000001736 -0.000003035 37 1 -0.000000216 0.000000694 -0.000004405 38 1 -0.000000311 0.000001839 0.000001936 39 1 -0.000000529 0.000003335 0.000000786 40 1 0.000000196 -0.000001141 -0.000000171 41 1 -0.000000684 0.000004175 0.000000973 42 1 0.000000553 -0.000002852 0.000003801 43 1 0.000000663 -0.000004358 -0.000002353 44 1 -0.000000157 0.000001587 0.000006554 45 1 0.000000501 -0.000003112 -0.000002620 46 1 -0.000000272 0.000001692 -0.000000447 47 1 0.000000279 -0.000001869 -0.000002157 48 1 -0.000000506 0.000002969 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006554 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 0.000000535 RMS 0.000000113 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 123 124 125 127 133 DE= 5.23D-11 DEPred=-8.66D-12 R=-6.04D+00 Trust test=-6.04D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00203 0.00324 0.00501 0.00512 0.00585 Eigenvalues --- 0.00798 0.01005 0.01201 0.01494 0.01504 Eigenvalues --- 0.01697 0.01852 0.01921 0.02076 0.02102 Eigenvalues --- 0.02151 0.02165 0.02180 0.02196 0.02204 Eigenvalues --- 0.02213 0.02220 0.02225 0.02246 0.02254 Eigenvalues --- 0.02263 0.02278 0.02287 0.02321 0.02475 Eigenvalues --- 0.02514 0.02602 0.02792 0.03622 0.03963 Eigenvalues --- 0.05019 0.05157 0.05276 0.05510 0.05616 Eigenvalues --- 0.05697 0.05993 0.06403 0.06537 0.06906 Eigenvalues --- 0.07988 0.08304 0.08430 0.09324 0.12298 Eigenvalues --- 0.14628 0.15160 0.15513 0.15906 0.15972 Eigenvalues --- 0.15996 0.16002 0.16007 0.16009 0.16012 Eigenvalues --- 0.16043 0.16108 0.16179 0.16469 0.17050 Eigenvalues --- 0.17342 0.19422 0.21826 0.22116 0.22260 Eigenvalues --- 0.22860 0.23164 0.23294 0.24044 0.24096 Eigenvalues --- 0.24664 0.24716 0.24860 0.24902 0.25044 Eigenvalues --- 0.25475 0.25887 0.26315 0.26962 0.27537 Eigenvalues --- 0.28777 0.29448 0.30036 0.31345 0.31859 Eigenvalues --- 0.32722 0.33292 0.33756 0.34507 0.34525 Eigenvalues --- 0.34598 0.34686 0.34873 0.35005 0.35200 Eigenvalues --- 0.35462 0.35491 0.35578 0.35615 0.35667 Eigenvalues --- 0.35739 0.35791 0.36060 0.36070 0.36563 Eigenvalues --- 0.37072 0.40653 0.41609 0.42384 0.42694 Eigenvalues --- 0.42953 0.43692 0.44346 0.46082 0.46590 Eigenvalues --- 0.46734 0.46956 0.47635 0.47864 0.48001 Eigenvalues --- 0.48265 0.49249 0.50059 0.50424 0.52243 Eigenvalues --- 0.52558 0.53699 0.55644 0.56498 0.61353 Eigenvalues --- 0.63899 0.66178 1.31181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.78248811D-11. DIIS inversion failure, remove point 8. 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 8 DidBck=T Rises=F RFO-DIIS coefs: 0.19641 0.80359 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002160 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 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 -0.00000 0.00000 2.45175 R11 2.60646 -0.00000 -0.00000 0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50123 -0.00000 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2.58424 -0.00000 -0.00000 0.00000 -0.00000 2.58424 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 2.04551 0.00000 0.00000 -0.00000 0.00000 2.04551 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 2.64661 -0.00000 -0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 -0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 0.00000 2.64436 R50 2.04859 0.00000 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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 3.13449 D84 -0.00675 -0.00000 0.00000 0.00000 0.00000 -0.00675 D85 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D86 -3.12333 0.00000 0.00000 -0.00000 0.00000 -3.12333 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 -0.00000 0.00001 -2.92633 D90 0.21688 0.00000 0.00002 -0.00000 0.00002 0.21690 D91 0.22993 0.00000 0.00002 -0.00000 0.00002 0.22995 D92 -2.91003 0.00000 0.00002 -0.00000 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 -0.00121 -0.00000 0.00000 -0.00000 0.00000 -0.00121 D96 3.14072 -0.00000 0.00000 -0.00000 0.00000 3.14072 D97 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13966 D98 -0.00228 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 -0.00000 0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 -0.00000 0.00000 -0.00000 -3.13985 D119 3.13379 -0.00000 -0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 -0.00000 0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 0.00000 -3.14123 D123 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.021628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701435 2.596210 2 9 0 -3.549693 -0.999420 1.766637 3 9 0 -6.991876 -0.956880 -1.398863 4 8 0 -0.814833 0.236323 -1.265770 5 7 0 -2.119047 2.019096 0.700576 6 7 0 1.555735 -1.052737 0.249913 7 7 0 -1.848851 2.725705 -0.421722 8 7 0 -3.658632 3.572117 0.623458 9 7 0 8.633003 0.990641 -1.670358 10 6 0 -1.514116 -0.222437 -0.134670 11 6 0 -0.878728 -1.580940 0.288764 12 6 0 -1.367041 0.817488 1.003887 13 6 0 -2.998751 -0.433057 -0.467698 14 6 0 -0.818898 -2.561915 -0.886634 15 6 0 0.489461 -1.408493 0.897813 16 6 0 -3.943045 -0.805903 0.487402 17 6 0 -3.470902 -0.247740 -1.767056 18 6 0 2.658963 -0.984294 1.074907 19 6 0 -5.286149 -0.988203 0.208267 20 6 0 -4.810069 -0.420042 -2.100271 21 6 0 -3.203625 2.529746 1.300456 22 6 0 2.417499 -1.300429 2.383293 23 6 0 -5.695415 -0.787369 -1.100579 24 6 0 3.954000 -0.573949 0.498520 25 6 0 -2.799187 3.644531 -0.422061 26 6 0 5.152194 -0.726484 1.207419 27 6 0 3.990393 -0.016974 -0.785703 28 6 0 6.357600 -0.323714 0.655658 29 6 0 5.190408 0.387298 -1.349025 30 6 0 6.379633 0.236306 -0.627158 31 6 0 7.625815 0.653204 -1.204219 32 1 0 -1.530260 -1.997719 1.061594 33 1 0 -0.312870 1.081549 1.107262 34 1 0 -1.734982 0.429379 1.952520 35 1 0 -0.160211 -2.178893 -1.666828 36 1 0 -1.815025 -2.714674 -1.308644 37 1 0 -0.436372 -3.527146 -0.546775 38 1 0 -1.012604 1.183151 -1.366230 39 1 0 -2.758067 0.032902 -2.532526 40 1 0 -5.983066 -1.274485 0.985458 41 1 0 -5.163980 -0.273751 -3.113425 42 1 0 -3.612944 2.120636 2.212700 43 1 0 3.102402 -1.307233 3.218166 44 1 0 -2.866854 4.390492 -1.200679 45 1 0 5.152727 -1.174137 2.194958 46 1 0 3.064091 0.097102 -1.336012 47 1 0 7.280625 -0.446605 1.210547 48 1 0 5.210051 0.820206 -2.342707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447602 0.000000 3 F 8.755259 4.676626 0.000000 4 O 4.599962 4.266382 6.292640 0.000000 5 N 5.073709 3.506376 6.083465 2.957325 0.000000 6 N 2.560116 5.326227 8.705706 3.094925 4.810746 7 N 5.960683 4.643095 6.400543 2.824647 1.353460 8 N 7.159175 4.713563 5.975961 4.773248 2.188183 9 N 9.348064 12.813717 15.748124 9.486532 11.058283 10 C 3.851082 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107463 6.372450 2.392301 3.829914 12 C 3.663051 2.940563 6.368702 2.407079 1.449611 13 C 5.014759 2.369928 4.133582 2.419605 2.855135 14 C 3.920885 4.115639 6.398764 2.823809 5.019490 15 C 1.745062 4.151742 7.838947 3.014580 4.311796 16 C 5.234196 1.352264 3.588337 3.734375 3.369426 17 C 6.251245 3.613616 3.610499 2.745962 3.613207 18 C 2.534357 6.247089 9.962881 4.363019 5.655957 19 C 6.542502 2.333222 2.343790 4.864660 4.395083 20 C 7.399936 4.108187 2.353817 4.133898 4.586473 21 C 5.942789 3.576604 5.813237 4.189466 1.340496 22 C 1.715573 6.006518 10.146876 5.111286 5.867796 23 C 7.497608 3.587481 1.341089 4.989520 4.889868 24 C 3.981632 7.621978 11.115705 5.148885 6.606557 25 C 7.097829 5.188443 6.301251 4.033037 2.089245 26 C 4.705683 8.724108 12.422730 6.530626 7.788841 27 C 4.968923 8.020757 11.039458 4.835786 6.609075 28 C 6.079666 9.992263 13.521483 7.446431 8.794562 29 C 6.287191 9.381882 12.256319 6.007715 7.764777 30 C 6.759469 10.288284 13.446802 7.222753 8.784576 31 C 8.190512 11.681144 14.707384 8.451160 10.022786 32 H 2.775304 2.360465 6.080004 3.304452 4.075759 33 H 3.334616 3.904130 7.419231 2.568590 2.075250 34 H 3.345908 2.317152 6.386581 3.352810 2.059628 35 H 4.387933 4.966733 6.945270 2.534295 5.202380 36 H 4.787614 3.925370 5.467886 3.116185 5.151502 37 H 3.827571 4.629692 7.092740 3.850180 5.928581 38 H 5.212952 4.584244 6.350787 0.972465 2.488916 39 H 6.458362 4.491678 4.493329 2.328564 3.847891 40 H 6.948921 2.570449 2.608363 5.836198 5.085221 41 H 8.352751 5.191101 2.597613 4.752798 5.392158 42 H 5.822803 3.152415 5.825090 4.845598 2.128041 43 H 2.452463 6.815574 11.105591 6.150852 6.683281 44 H 8.043910 6.190508 6.756439 4.633805 3.130097 45 H 4.439358 8.714705 12.667049 7.041151 8.081374 46 H 4.898131 7.387214 10.111246 3.882057 5.891236 47 H 6.780327 10.858666 14.518047 8.493231 9.731062 48 H 7.108233 9.845347 12.366726 6.148166 8.025870 6 7 8 9 10 6 N 0.000000 7 N 5.130196 0.000000 8 N 6.979859 2.254800 0.000000 9 N 7.612526 10.697606 12.767533 0.000000 10 C 3.203324 2.980937 4.424065 10.334114 0.000000 11 C 2.491409 4.471366 5.864630 10.046104 1.558379 12 C 3.550892 2.430184 3.603346 10.352895 1.548996 13 C 4.652130 3.361869 4.203271 11.780111 1.536037 14 C 3.034508 5.407020 6.926097 10.127848 2.553808 15 C 1.297412 4.929550 6.487559 8.869533 2.546973 16 C 5.509438 4.205284 4.389358 12.885669 2.574316 17 C 5.475698 3.644496 4.510111 12.167475 2.548398 18 C 1.379280 6.026970 7.802352 6.864838 4.411133 19 C 6.842315 5.099511 4.859806 14.184070 3.864225 20 C 6.815212 4.634875 4.968082 13.523721 3.842647 21 C 6.048911 2.199934 1.323592 12.300420 3.533913 22 C 2.314152 6.502276 7.984867 7.766181 4.791639 23 C 7.380611 5.253436 5.111350 14.449551 4.328439 24 C 2.458194 6.738518 8.669350 5.389345 5.515866 25 C 6.440592 1.321886 1.355359 11.802387 4.085027 26 C 3.736011 7.974104 9.820878 4.831786 6.818721 27 C 2.841279 6.461543 8.565915 4.832362 5.546682 28 C 4.873809 8.820745 10.747253 3.509321 7.911940 29 C 4.223879 7.475239 9.609333 3.509806 6.840839 30 C 5.069603 8.599258 10.651687 2.595181 7.922390 31 C 6.470750 9.730203 11.798271 1.159990 9.243864 32 H 3.327940 4.961094 5.978713 10.940099 2.140779 33 H 2.963428 2.720345 4.198943 9.367607 2.164664 34 H 3.990534 3.305011 3.917096 10.997062 2.197729 35 H 2.808308 5.334499 7.110449 9.347008 2.829892 36 H 4.068557 5.512304 6.830494 11.091505 2.771282 37 H 3.275042 6.411620 7.883650 10.194430 3.500352 38 H 3.769280 1.992705 4.082582 9.652320 1.934924 39 H 5.246853 3.540248 4.826727 11.463728 2.713360 40 H 7.577844 5.922281 5.387354 15.027096 4.725781 41 H 7.554696 5.218437 5.569656 13.929747 4.711382 42 H 6.374800 3.227741 2.152807 12.896443 3.924948 43 H 3.356706 7.350392 8.732248 7.730811 5.807799 44 H 7.161861 2.101101 2.150378 12.001096 4.923961 45 H 4.091001 8.430769 10.130972 5.633760 7.125987 46 H 2.472332 5.646456 7.817305 5.650042 4.743976 47 H 5.836487 9.801794 11.668853 3.492021 8.899850 48 H 4.856297 7.559709 9.748061 3.492520 7.153807 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075598 0.000000 15 C 1.507521 2.900490 3.870881 2.495283 0.000000 16 C 3.167045 3.088358 1.393887 3.838209 4.492067 17 C 3.566957 3.638553 1.394847 3.628178 4.912571 18 C 3.672774 4.411368 5.890096 4.293257 2.217667 19 C 4.447828 4.387817 2.448940 4.861246 5.831791 20 C 4.744534 4.798095 2.438510 4.689347 6.168513 21 C 4.829741 2.528403 3.456377 6.032851 5.413938 22 C 3.915464 4.550942 6.181930 4.770539 2.436321 23 C 5.075480 5.073378 2.792502 5.193765 6.529323 24 C 4.940980 5.523130 7.020981 5.352683 3.585935 25 C 5.612395 3.475133 4.082724 6.531259 6.171736 26 C 6.160036 6.702663 8.326466 6.588460 4.722507 27 C 5.225784 5.709734 7.008737 5.442077 4.126388 28 C 7.353889 7.816245 9.424182 7.674005 5.972474 29 C 6.587164 6.980071 8.277201 6.709950 5.511084 30 C 7.538243 7.937823 9.403593 7.727627 6.302779 31 C 8.918949 9.261435 10.705318 9.041628 7.719889 32 H 1.093373 2.820525 2.635027 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184079 2.624483 34 H 2.746387 1.088997 2.863279 4.224672 3.072187 35 H 2.167523 4.191355 3.541634 1.090540 2.755535 36 H 2.171110 4.245546 2.704473 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424209 2.713718 3.780615 3.754825 39 H 3.754475 3.880303 2.130390 3.633512 4.938753 40 H 5.160771 5.067976 3.424295 5.641882 6.474507 41 H 5.625568 5.706120 3.422494 5.392034 7.024177 42 H 4.987898 2.864176 3.752748 6.272069 5.568968 43 H 4.950324 5.421567 7.181494 5.813794 3.495962 44 H 6.467541 4.458241 4.880705 7.254565 7.021165 45 H 6.338573 6.920447 8.607295 6.861665 4.845983 46 H 4.582744 5.062510 6.147609 4.727570 3.726327 47 H 8.289236 8.742011 10.415482 8.629889 6.866071 48 H 7.054316 7.379555 8.512976 7.064497 6.144269 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796655 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512030 4.146745 6.838807 4.231518 4.779838 22 C 6.655485 7.280579 1.367523 8.010894 8.550741 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900458 7.769711 1.475712 9.253983 9.142554 25 C 4.684218 4.172527 7.311521 5.295707 4.835369 26 C 9.124040 9.134248 2.510025 10.489319 10.501495 27 C 8.073577 7.529093 2.484006 9.380059 8.907226 28 C 10.313298 10.122983 3.780484 11.671273 11.503098 29 C 9.392346 8.694614 3.763632 10.680609 10.061099 30 C 10.434851 9.928077 4.269693 11.759585 11.305321 31 C 11.782576 11.147449 5.704861 13.092294 12.514231 32 H 2.751664 3.850945 4.310081 3.981707 4.821161 33 H 4.138221 4.472346 3.619467 5.461279 5.724320 34 H 2.923703 4.160187 4.698450 4.202707 5.157789 35 H 4.564608 3.834068 4.109978 5.586499 4.990251 36 H 3.376042 3.006299 5.356501 4.162983 3.855165 37 H 4.557570 4.631626 4.321695 5.525999 5.585397 38 H 3.997471 2.872515 4.912980 5.045494 4.186858 39 H 3.350781 1.082977 6.587297 3.865981 2.145394 40 H 2.151584 3.865424 8.647362 1.082440 3.409944 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413247 4.633340 7.090274 4.059833 5.146831 43 H 7.572762 8.317649 2.212348 8.917907 9.574971 44 H 5.568692 4.711566 8.037492 6.063702 5.265604 45 H 9.261987 9.535342 2.740331 10.627871 10.875428 46 H 7.296589 6.558266 2.673216 8.560911 7.928046 47 H 11.252679 11.158001 4.654811 12.618308 12.535832 48 H 9.717660 8.765320 4.630805 10.952079 10.099495 21 22 23 24 25 21 C 0.000000 22 C 6.887656 0.000000 23 C 4.793458 8.844206 0.000000 24 C 7.842679 2.537908 9.783346 0.000000 25 C 2.091263 7.715987 5.337627 8.015521 0.000000 26 C 8.968355 3.031608 11.090590 1.400527 9.218755 27 C 7.911494 3.763481 9.721499 1.400276 7.722516 28 C 9.998751 4.411699 12.189115 2.421695 10.037689 29 C 9.059228 4.946477 10.951836 2.422007 8.677699 30 C 10.040637 5.207962 12.127605 2.794165 9.793304 31 C 11.272603 6.619175 13.399297 4.229356 10.873844 32 H 4.832716 4.221127 4.846488 5.693969 5.970460 33 H 3.238991 3.841483 6.110581 4.617078 3.884518 34 H 2.644549 4.518949 5.146544 5.956954 4.136226 35 H 6.343377 4.880551 5.735457 4.918466 6.513518 36 H 6.019930 5.791783 4.337652 6.413282 6.495698 37 H 6.910563 4.657054 5.955721 5.393457 7.551914 38 H 3.704740 5.656209 5.087459 5.588545 3.184608 39 H 4.596140 7.261511 3.369174 7.389678 4.183254 40 H 4.721937 8.516109 2.161383 9.973622 6.026185 41 H 5.584347 9.420552 2.144243 9.811922 5.309296 42 H 1.080325 6.935347 4.875550 8.213272 3.150623 43 H 7.626663 1.079884 9.814448 2.942686 8.520562 44 H 3.135518 8.553118 5.900934 8.605638 1.080409 45 H 9.184089 2.744611 11.344264 2.162193 9.659259 46 H 7.221702 4.025470 8.807193 2.146568 6.913580 47 H 10.898909 5.074873 13.184651 3.404355 11.000246 48 H 9.326580 5.884769 11.093078 3.404982 8.707100 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803859 6.149266 8.073749 7.527734 8.391017 33 H 5.757251 4.827851 6.831829 6.066415 6.965073 34 H 7.023132 6.362156 8.230364 7.672223 8.516982 35 H 6.212281 4.762120 7.163623 5.942681 7.048663 36 H 7.669786 6.422922 8.738820 7.661589 8.736425 37 H 6.492532 5.654613 7.606963 6.901241 7.786395 38 H 6.948029 5.177576 7.789646 6.253882 7.489186 39 H 8.782715 6.971054 9.663699 8.043912 9.336453 40 H 11.150945 10.207264 12.381631 11.535071 12.558636 41 H 11.193664 9.449168 12.122512 10.524421 11.819335 42 H 9.270616 8.448109 10.383207 9.653464 10.557797 43 H 2.929508 4.299333 4.257942 5.300041 5.282923 44 H 9.812621 8.162096 10.524272 8.998169 10.153015 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279441 3.311498 0.000000 34 H 9.881276 2.593544 1.778255 0.000000 35 H 8.298010 3.058455 4.283616 4.731033 0.000000 36 H 10.024119 2.492618 4.743878 4.530637 1.775885 37 H 9.105296 2.474386 4.898077 4.856641 1.774421 38 H 8.656175 4.034877 2.572569 3.479095 3.481419 39 H 10.486857 4.306812 4.508515 4.617309 3.519990 40 H 13.918057 4.511800 6.141405 4.678096 6.462060 41 H 12.964689 5.797134 6.571477 6.157615 5.546162 42 H 11.838007 4.756413 3.632105 2.540627 6.742259 43 H 6.622844 5.156465 4.671860 5.293200 5.938653 44 H 11.138377 6.907504 4.774781 5.187891 7.120396 45 H 4.583639 6.828259 6.011984 7.076056 6.644564 46 H 4.597385 5.589710 4.282824 5.827174 3.960520 47 H 2.675785 8.947616 7.746423 9.088401 8.163709 48 H 2.675810 8.059886 6.517150 8.175280 6.187982 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979979 4.815646 0.000000 39 H 3.152204 4.691206 2.393734 0.000000 40 H 4.970877 6.179647 6.022948 4.948343 0.000000 41 H 4.520049 6.286696 4.733833 2.493972 4.298048 42 H 6.246007 7.042922 4.522100 5.254200 4.318616 43 H 6.830372 5.623674 6.644695 8.319346 9.355842 44 H 7.183411 8.308058 3.708462 4.557877 6.825096 45 H 7.949720 6.655207 7.500011 9.294445 11.201734 46 H 5.631395 5.100128 4.218987 5.944181 9.440419 47 H 9.706766 8.492935 8.835922 10.724544 13.291408 48 H 7.931983 7.348941 6.309253 8.009169 11.863822 41 42 43 44 45 41 H 0.000000 42 H 6.042054 0.000000 43 H 10.463756 7.606387 0.000000 44 H 5.539905 4.166540 9.360678 0.000000 45 H 11.637184 9.364445 2.295322 10.334850 0.000000 46 H 8.426024 7.827569 4.765938 7.323088 4.294904 47 H 13.175538 11.236765 4.714739 11.497080 2.454856 48 H 10.459984 10.014395 6.315971 8.904357 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833757 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9420118780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8998945876 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.33D-15 for 956. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3121 594. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003446 -0.000002289 2 9 0.000000377 -0.000002296 -0.000000395 3 9 -0.000000368 0.000001985 0.000000434 4 8 -0.000000269 0.000001690 0.000000641 5 7 0.000000107 -0.000000877 0.000003243 6 7 -0.000000035 -0.000000556 -0.000001584 7 7 0.000000179 0.000000643 0.000004314 8 7 0.000000190 -0.000000780 0.000005646 9 7 -0.000000352 0.000001874 -0.000000565 10 6 -0.000000106 0.000000161 0.000000193 11 6 0.000000048 -0.000000403 -0.000001715 12 6 0.000000244 -0.000001254 0.000001461 13 6 -0.000000172 0.000000648 0.000000242 14 6 -0.000000271 0.000001155 -0.000003052 15 6 0.000000241 -0.000001136 -0.000001914 16 6 0.000000157 -0.000000533 -0.000000172 17 6 -0.000000344 0.000002412 0.000000700 18 6 0.000000197 -0.000001512 -0.000001869 19 6 0.000000087 -0.000000213 0.000000074 20 6 -0.000000487 0.000002896 0.000000634 21 6 0.000000461 -0.000001789 0.000004105 22 6 0.000000515 -0.000003164 -0.000002072 23 6 -0.000000268 0.000001553 0.000000403 24 6 0.000000113 -0.000000778 -0.000001547 25 6 -0.000000029 0.000000601 0.000005475 26 6 0.000000293 -0.000001678 -0.000001964 27 6 -0.000000175 0.000000833 -0.000000856 28 6 0.000000139 -0.000001034 -0.000001674 29 6 -0.000000334 0.000001511 -0.000000614 30 6 -0.000000207 0.000000564 -0.000000998 31 6 -0.000000122 0.000001410 -0.000000811 32 1 0.000000202 -0.000001382 -0.000002183 33 1 0.000000268 -0.000001473 0.000001613 34 1 0.000000476 -0.000002549 0.000001060 35 1 -0.000000437 0.000002158 -0.000002706 36 1 -0.000000357 0.000001731 -0.000003035 37 1 -0.000000212 0.000000695 -0.000004424 38 1 -0.000000244 0.000001787 0.000001899 39 1 -0.000000596 0.000003402 0.000000788 40 1 0.000000194 -0.000001196 -0.000000200 41 1 -0.000000724 0.000004228 0.000000929 42 1 0.000000536 -0.000002855 0.000003691 43 1 0.000000718 -0.000004326 -0.000002283 44 1 -0.000000125 0.000001639 0.000006551 45 1 0.000000466 -0.000002980 -0.000002566 46 1 -0.000000278 0.000001575 -0.000000468 47 1 0.000000269 -0.000001759 -0.000002108 48 1 -0.000000485 0.000002818 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006551 RMS 0.000001798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000685 RMS 0.000000139 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 123 124 125 127 134 DE= -4.68D-11 DEPred=-5.02D-11 R= 9.33D-01 Trust test= 9.33D-01 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00314 0.00439 0.00501 0.00528 0.00570 Eigenvalues --- 0.00772 0.00961 0.01204 0.01458 0.01500 Eigenvalues --- 0.01696 0.01856 0.01919 0.02077 0.02102 Eigenvalues --- 0.02151 0.02165 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02226 0.02243 0.02255 Eigenvalues --- 0.02265 0.02279 0.02287 0.02320 0.02475 Eigenvalues --- 0.02514 0.02601 0.02774 0.03621 0.03946 Eigenvalues --- 0.05009 0.05154 0.05291 0.05512 0.05616 Eigenvalues --- 0.05697 0.05981 0.06378 0.06538 0.06943 Eigenvalues --- 0.08000 0.08269 0.08430 0.09324 0.12305 Eigenvalues --- 0.14626 0.15159 0.15500 0.15904 0.15973 Eigenvalues --- 0.15996 0.16001 0.16007 0.16009 0.16011 Eigenvalues --- 0.16040 0.16107 0.16180 0.16471 0.17041 Eigenvalues --- 0.17340 0.19423 0.21873 0.22138 0.22287 Eigenvalues --- 0.22859 0.23154 0.23296 0.24044 0.24099 Eigenvalues --- 0.24661 0.24706 0.24897 0.24905 0.25058 Eigenvalues --- 0.25488 0.25884 0.26321 0.26970 0.27529 Eigenvalues --- 0.28780 0.29444 0.30009 0.31340 0.31841 Eigenvalues --- 0.32722 0.33306 0.33759 0.34507 0.34524 Eigenvalues --- 0.34598 0.34684 0.34873 0.34975 0.35187 Eigenvalues --- 0.35462 0.35491 0.35577 0.35615 0.35665 Eigenvalues --- 0.35738 0.35791 0.36060 0.36071 0.36557 Eigenvalues --- 0.37007 0.40661 0.41613 0.42356 0.42686 Eigenvalues --- 0.42955 0.43687 0.44327 0.46081 0.46505 Eigenvalues --- 0.46734 0.46962 0.47628 0.47856 0.47999 Eigenvalues --- 0.48254 0.49253 0.49987 0.50429 0.52240 Eigenvalues --- 0.52534 0.53707 0.55655 0.56498 0.61304 Eigenvalues --- 0.63918 0.65989 1.31372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-6.03783486D-11. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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 9 DidBck=T Rises=F RFO-DIIS coefs: 0.38763 0.61237 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001464 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 3.29769 -0.00000 0.00000 -0.00000 0.00000 3.29769 R2 3.24196 0.00000 -0.00000 0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 0.00000 2.53429 R5 2.65830 0.00000 -0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 0.00000 0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 -0.00000 0.00000 2.94491 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 2.89532 0.00000 -0.00000 0.00000 -0.00000 2.89532 R20 2.84880 -0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05791 -0.00000 -0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 -0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 0.00000 -0.00000 0.00000 0.00000 2.04551 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 2.64661 0.00000 0.00000 -0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 -0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 -0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 -0.00000 0.00000 1.87496 A3 2.09751 0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 -0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 -0.00000 -0.00000 0.00000 -0.00000 1.79123 A9 1.87558 0.00000 -0.00000 0.00000 0.00000 1.87558 A10 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91077 0.00000 0.00000 -0.00000 0.00000 1.91077 A14 1.92111 -0.00000 -0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 -0.00000 0.00000 -0.00000 1.96070 A17 1.85604 -0.00000 -0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 -0.00000 0.00000 -0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 -0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 0.00000 -0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 -0.00000 -0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 -0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 -0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 0.00000 -0.00000 0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 -0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 -0.00000 0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 -0.00000 0.00000 1.92576 A31 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91847 0.00000 0.00000 -0.00000 0.00000 1.91847 A33 1.90018 -0.00000 -0.00000 0.00000 0.00000 1.90018 A34 1.89799 -0.00000 -0.00000 0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 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0.00000 -0.00000 -3.13858 D115 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 0.00000 -0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 -0.00000 0.00000 -3.13985 D119 3.13379 0.00000 0.00000 -0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 -0.00000 0.00000 -0.00495 D121 0.00321 0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.891872D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701418 2.596213 2 9 0 -3.549695 -0.999435 1.766632 3 9 0 -6.991872 -0.956886 -1.398875 4 8 0 -0.814832 0.236335 -1.265762 5 7 0 -2.119058 2.019096 0.700586 6 7 0 1.555738 -1.052733 0.249913 7 7 0 -1.848857 2.725711 -0.421707 8 7 0 -3.658648 3.572111 0.623466 9 7 0 8.633011 0.990613 -1.670370 10 6 0 -1.514117 -0.222432 -0.134666 11 6 0 -0.878726 -1.580934 0.288765 12 6 0 -1.367049 0.817489 1.003896 13 6 0 -2.998751 -0.433055 -0.467699 14 6 0 -0.818893 -2.561906 -0.886636 15 6 0 0.489463 -1.408485 0.897814 16 6 0 -3.943045 -0.805911 0.487397 17 6 0 -3.470900 -0.247731 -1.767056 18 6 0 2.658965 -0.984287 1.074908 19 6 0 -5.286148 -0.988214 0.208258 20 6 0 -4.810065 -0.420036 -2.100275 21 6 0 -3.203641 2.529739 1.300462 22 6 0 2.417500 -1.300413 2.383295 23 6 0 -5.695412 -0.787372 -1.100587 24 6 0 3.954003 -0.573948 0.498518 25 6 0 -2.799198 3.644533 -0.422048 26 6 0 5.152195 -0.726471 1.207424 27 6 0 3.990400 -0.016993 -0.785714 28 6 0 6.357603 -0.323707 0.655660 29 6 0 5.190416 0.387271 -1.349038 30 6 0 6.379639 0.236292 -0.627165 31 6 0 7.625822 0.653182 -1.204229 32 1 0 -1.530257 -1.997717 1.061594 33 1 0 -0.312879 1.081553 1.107275 34 1 0 -1.734993 0.429376 1.952526 35 1 0 -0.160207 -2.178881 -1.666829 36 1 0 -1.815020 -2.714668 -1.308645 37 1 0 -0.436364 -3.527137 -0.546779 38 1 0 -1.012604 1.183163 -1.366217 39 1 0 -2.758064 0.032919 -2.532524 40 1 0 -5.983066 -1.274504 0.985446 41 1 0 -5.163975 -0.273739 -3.113429 42 1 0 -3.612964 2.120624 2.212702 43 1 0 3.102402 -1.307214 3.218169 44 1 0 -2.866864 4.390497 -1.200664 45 1 0 5.152726 -1.174107 2.194970 46 1 0 3.064099 0.097073 -1.336027 47 1 0 7.280626 -0.446588 1.210553 48 1 0 5.210062 0.820164 -2.342726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447601 0.000000 3 F 8.755261 4.676626 0.000000 4 O 4.599956 4.266382 6.292641 0.000000 5 N 5.073701 3.506381 6.083464 2.957324 0.000000 6 N 2.560116 5.326230 8.705707 3.094926 4.810755 7 N 5.960672 4.643101 6.400546 2.824646 1.353460 8 N 7.159167 4.713569 5.975957 4.773246 2.188183 9 N 9.348065 12.813727 15.748125 9.486537 11.058308 10 C 3.851078 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107460 6.372450 2.392301 3.829914 12 C 3.663043 2.940565 6.368701 2.407079 1.449611 13 C 5.014758 2.369928 4.133583 2.419605 2.855135 14 C 3.920888 4.115631 6.398762 2.823811 5.019490 15 C 1.745063 4.151742 7.838948 3.014578 4.311796 16 C 5.234196 1.352264 3.588337 3.734376 3.369429 17 C 6.251244 3.613616 3.610499 2.745963 3.613204 18 C 2.534357 6.247093 9.962882 4.363017 5.655964 19 C 6.542503 2.333222 2.343790 4.864661 4.395084 20 C 7.399937 4.108187 2.353817 4.133899 4.586470 21 C 5.942783 3.576610 5.813233 4.189465 1.340496 22 C 1.715573 6.006520 10.146877 5.111280 5.867794 23 C 7.497609 3.587481 1.341089 4.989521 4.889867 24 C 3.981632 7.621984 11.115706 5.148886 6.606570 25 C 7.097819 5.188449 6.301251 4.033035 2.089244 26 C 4.705682 8.724112 12.422732 6.530625 7.788847 27 C 4.968923 8.020766 11.039460 4.835791 6.609101 28 C 6.079666 9.992268 13.521484 7.446431 8.794574 29 C 6.287192 9.381892 12.256320 6.007722 7.764806 30 C 6.759470 10.288292 13.446803 7.222757 8.784597 31 C 8.190513 11.681153 14.707386 8.451165 10.022810 32 H 2.775305 2.360461 6.080006 3.304453 4.075758 33 H 3.334605 3.904131 7.419230 2.568590 2.075250 34 H 3.345903 2.317154 6.386579 3.352810 2.059629 35 H 4.387937 4.966727 6.945266 2.534296 5.202380 36 H 4.787617 3.925360 5.467883 3.116189 5.151502 37 H 3.827578 4.629684 7.092739 3.850182 5.928581 38 H 5.212943 4.584246 6.350789 0.972465 2.488915 39 H 6.458361 4.491678 4.493329 2.328565 3.847886 40 H 6.948923 2.570449 2.608363 5.836198 5.085224 41 H 8.352751 5.191101 2.597613 4.752799 5.392154 42 H 5.822799 3.152419 5.825082 4.845596 2.128041 43 H 2.452463 6.815576 11.105593 6.150845 6.683278 44 H 8.043899 6.190514 6.756440 4.633803 3.130097 45 H 4.439358 8.714707 12.667051 7.041148 8.081372 46 H 4.898132 7.387225 10.111248 3.882066 5.891271 47 H 6.780327 10.858670 14.518048 8.493230 9.731069 48 H 7.108234 9.845359 12.366728 6.148174 8.025906 6 7 8 9 10 6 N 0.000000 7 N 5.130203 0.000000 8 N 6.979868 2.254800 0.000000 9 N 7.612526 10.697629 12.767564 0.000000 10 C 3.203328 2.980938 4.424064 10.334122 0.000000 11 C 2.491409 4.471366 5.864629 10.046104 1.558379 12 C 3.550902 2.430184 3.603346 10.352916 1.548996 13 C 4.652133 3.361871 4.203268 11.780116 1.536037 14 C 3.034505 5.407021 6.926095 10.127839 2.553808 15 C 1.297412 4.929549 6.487560 8.869533 2.546973 16 C 5.509441 4.205288 4.389360 12.885676 2.574316 17 C 5.475699 3.644495 4.510104 12.167477 2.548399 18 C 1.379280 6.026973 7.802359 6.864838 4.411135 19 C 6.842317 5.099516 4.859807 14.184075 3.864225 20 C 6.815214 4.634875 4.968074 13.523721 3.842647 21 C 6.048921 2.199934 1.323592 12.300450 3.533911 22 C 2.314152 6.502270 7.984866 7.766182 4.791638 23 C 7.380613 5.253439 5.111346 14.449553 4.328439 24 C 2.458194 6.738527 8.669365 5.389345 5.515870 25 C 6.440598 1.321886 1.355359 11.802415 4.085026 26 C 3.736011 7.974105 9.820885 4.831786 6.818723 27 C 2.841278 6.461567 8.565944 4.832362 5.546691 28 C 4.873810 8.820752 10.747266 3.509321 7.911944 29 C 4.223877 7.475266 9.609366 3.509806 6.840848 30 C 5.069603 8.599277 10.651712 2.595181 7.922397 31 C 6.470749 9.730224 11.798300 1.159990 9.243871 32 H 3.327940 4.961094 5.978712 10.940099 2.140779 33 H 2.963440 2.720343 4.198943 9.367632 2.164664 34 H 3.990545 3.305011 3.917096 10.997084 2.197729 35 H 2.808305 5.334500 7.110447 9.346999 2.829892 36 H 4.068555 5.512306 6.830491 11.091496 2.771282 37 H 3.275036 6.411621 7.883649 10.194414 3.500352 38 H 3.769282 1.992704 4.082580 9.652330 1.934924 39 H 5.246854 3.540245 4.826718 11.463729 2.713361 40 H 7.577846 5.922286 5.387358 15.027102 4.725781 41 H 7.554697 5.218436 5.569646 13.929746 4.711382 42 H 6.374811 3.227741 2.152807 12.896475 3.924947 43 H 3.356705 7.350384 8.732245 7.730813 5.807797 44 H 7.161866 2.101101 2.150378 12.001123 4.923961 45 H 4.091003 8.430762 10.130969 5.633760 7.125987 46 H 2.472330 5.646490 7.817342 5.650042 4.743987 47 H 5.836487 9.801796 11.668862 3.492021 8.899852 48 H 4.856295 7.559746 9.748104 3.492520 7.153818 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528221 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900491 3.870882 2.495283 0.000000 16 C 3.167044 3.088358 1.393887 3.838204 4.492067 17 C 3.566960 3.638552 1.394847 3.628180 4.912572 18 C 3.672774 4.411375 5.890097 4.293255 2.217667 19 C 4.447828 4.387817 2.448940 4.861241 5.831792 20 C 4.744536 4.798094 2.438510 4.689348 6.168514 21 C 4.829741 2.528403 3.456374 6.032849 5.413940 22 C 3.915464 4.550941 6.181930 4.770540 2.436321 23 C 5.075481 5.073377 2.792502 5.193764 6.529324 24 C 4.940980 5.523142 7.020984 5.352679 3.585935 25 C 5.612395 3.475132 4.082723 6.531258 6.171735 26 C 6.160037 6.702670 8.326467 6.588460 4.722507 27 C 5.225783 5.709757 7.008743 5.442065 4.126388 28 C 7.353890 7.816256 9.424185 7.674003 5.972475 29 C 6.587163 6.980095 8.277207 6.709938 5.511084 30 C 7.538242 7.937841 9.403598 7.727620 6.302779 31 C 8.918949 9.261455 10.705323 9.041619 7.719889 32 H 1.093373 2.820523 2.635029 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184080 2.624484 34 H 2.746387 1.088997 2.863278 4.224671 3.072190 35 H 2.167523 4.191357 3.541631 1.090540 2.755536 36 H 2.171110 4.245545 2.704472 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424208 2.713720 3.780618 3.754821 39 H 3.754478 3.880301 2.130390 3.633517 4.938754 40 H 5.160770 5.067976 3.424295 5.641876 6.474508 41 H 5.625571 5.706118 3.422494 5.392036 7.024178 42 H 4.987898 2.864176 3.752744 6.272066 5.568971 43 H 4.950324 5.421564 7.181493 5.813796 3.495962 44 H 6.467540 4.458241 4.880705 7.254565 7.021163 45 H 6.338575 6.920447 8.607296 6.861670 4.845985 46 H 4.582742 5.062540 6.147616 4.727553 3.726326 47 H 8.289237 8.742018 10.415484 8.629889 6.866072 48 H 7.054314 7.379585 8.512984 7.064481 6.144268 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630500 6.796655 0.000000 19 C 1.383863 2.783039 7.992242 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512030 4.146738 6.838816 4.231517 4.779831 22 C 6.655487 7.280578 1.367523 8.010896 8.550741 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900462 7.769712 1.475712 9.253986 9.142555 25 C 4.684221 4.172523 7.311525 5.295710 4.835364 26 C 9.124043 9.134249 2.510025 10.489321 10.501496 27 C 8.073584 7.529095 2.484006 9.380064 8.907227 28 C 10.313302 10.122984 3.780484 11.671276 11.503099 29 C 9.392353 8.694617 3.763632 10.680615 10.061100 30 C 10.434857 9.928079 4.269693 11.759589 11.305321 31 C 11.782582 11.147451 5.704861 13.092298 12.514231 32 H 2.751663 3.850949 4.310081 3.981708 4.821165 33 H 4.138222 4.472345 3.619475 5.461280 5.724319 34 H 2.923702 4.160185 4.698460 4.202706 5.157787 35 H 4.564603 3.834067 4.109977 5.586494 4.990249 36 H 3.376035 3.006303 5.356499 4.162976 3.855167 37 H 4.557565 4.631629 4.321692 5.525995 5.585400 38 H 3.997473 2.872516 4.912978 5.045496 4.186860 39 H 3.350781 1.082977 6.587297 3.865981 2.145394 40 H 2.151584 3.865424 8.647365 1.082440 3.409944 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413245 4.633332 7.090285 4.059829 5.146822 43 H 7.572763 8.317648 2.212348 8.917909 9.574970 44 H 5.568696 4.711562 8.037494 6.063706 5.265601 45 H 9.261989 9.535342 2.740331 10.627873 10.875429 46 H 7.296597 6.558269 2.673215 8.560917 7.928048 47 H 11.252682 11.158002 4.654811 12.618311 12.535832 48 H 9.717669 8.765323 4.630805 10.952085 10.099496 21 22 23 24 25 21 C 0.000000 22 C 6.887657 0.000000 23 C 4.793453 8.844207 0.000000 24 C 7.842694 2.537908 9.783348 0.000000 25 C 2.091263 7.715982 5.337626 8.015532 0.000000 26 C 8.968364 3.031607 11.090591 1.400527 9.218758 27 C 7.911523 3.763482 9.721501 1.400276 7.722543 28 C 9.998765 4.411699 12.189117 2.421695 10.037699 29 C 9.059261 4.946478 10.951838 2.422008 8.677730 30 C 10.040662 5.207963 12.127608 2.794165 9.793325 31 C 11.272631 6.619175 13.399299 4.229356 10.873869 32 H 4.832714 4.221127 4.846491 5.693969 5.970459 33 H 3.238991 3.841479 6.110581 4.617094 3.884517 34 H 2.644549 4.518952 5.146543 5.956968 4.136226 35 H 6.343375 4.880552 5.735453 4.918462 6.513517 36 H 6.019926 5.791784 4.337649 6.413279 6.495698 37 H 6.910562 4.657056 5.955720 5.393449 7.551913 38 H 3.704738 5.656201 5.087461 5.588547 3.184605 39 H 4.596132 7.261509 3.369174 7.389678 4.183247 40 H 4.721938 8.516112 2.161383 9.973626 6.026190 41 H 5.584338 9.420552 2.144243 9.811922 5.309289 42 H 1.080325 6.935351 4.875543 8.213290 3.150623 43 H 7.626662 1.079884 9.814449 2.942687 8.520555 44 H 3.135518 8.553112 5.900935 8.605647 1.080409 45 H 9.184089 2.744609 11.344265 2.162193 9.659253 46 H 7.221738 4.025471 8.807196 2.146568 6.913615 47 H 10.898920 5.074873 13.184652 3.404355 11.000250 48 H 9.326621 5.884771 11.093080 3.404982 8.707141 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803860 6.149265 8.073750 7.527732 8.391016 33 H 5.757258 4.827880 6.831841 6.066445 6.965095 34 H 7.023142 6.362179 8.230377 7.672247 8.517002 35 H 6.212282 4.762107 7.163622 5.942668 7.048656 36 H 7.669786 6.422912 8.738819 7.661578 8.736418 37 H 6.492531 5.654594 7.606958 6.901222 7.786383 38 H 6.948027 5.177587 7.789647 6.253895 7.489193 39 H 8.782715 6.971055 9.663700 8.043913 9.336454 40 H 11.150948 10.207270 12.381635 11.535077 12.558641 41 H 11.193664 9.449167 12.122512 10.524420 11.819334 42 H 9.270628 8.448139 10.383224 9.653497 10.557824 43 H 2.929507 4.299335 4.257942 5.300043 5.282924 44 H 9.812622 8.162121 10.524279 8.998199 10.153035 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279464 3.311495 0.000000 34 H 9.881298 2.593542 1.778255 0.000000 35 H 8.298002 3.058455 4.283619 4.731034 0.000000 36 H 10.024111 2.492617 4.743879 4.530635 1.775885 37 H 9.105281 2.474387 4.898078 4.856640 1.774421 38 H 8.656184 4.034877 2.572567 3.479094 3.481421 39 H 10.486858 4.306817 4.508514 4.617307 3.519992 40 H 13.918063 4.511800 6.141405 4.678095 6.462054 41 H 12.964688 5.797139 6.571475 6.157613 5.546162 42 H 11.838037 4.756411 3.632106 2.540627 6.742257 43 H 6.622846 5.156466 4.671855 5.293201 5.938655 44 H 11.138401 6.907503 4.774780 5.187891 7.120395 45 H 4.583639 6.828260 6.011982 7.076059 6.644571 46 H 4.597384 5.589708 4.282862 5.827202 3.960499 47 H 2.675786 8.947617 7.746431 9.088411 8.163710 48 H 2.675810 8.059885 6.517186 8.175309 6.187964 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979984 4.815647 0.000000 39 H 3.152212 4.691212 2.393735 0.000000 40 H 4.970868 6.179641 6.022950 4.948343 0.000000 41 H 4.520053 6.286700 4.733835 2.493972 4.298048 42 H 6.246001 7.042920 4.522098 5.254192 4.318614 43 H 6.830374 5.623678 6.644685 8.319344 9.355845 44 H 7.183411 8.308057 3.708460 4.557870 6.825102 45 H 7.949725 6.655213 7.500005 9.294445 11.201736 46 H 5.631380 5.100103 4.219006 5.944182 9.440426 47 H 9.706766 8.492934 8.835921 10.724544 13.291412 48 H 7.931968 7.348916 6.309271 8.009170 11.863830 41 42 43 44 45 41 H 0.000000 42 H 6.042043 0.000000 43 H 10.463756 7.606390 0.000000 44 H 5.539899 4.166540 9.360669 0.000000 45 H 11.637185 9.364448 2.295318 10.334842 0.000000 46 H 8.426023 7.827605 4.765941 7.323123 4.294904 47 H 13.175537 11.236778 4.714738 11.497082 2.454856 48 H 10.459983 10.014435 6.315973 8.904398 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833760 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9416994839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8995821958 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.33D-15 for 930. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2403 918. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 930. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1295 818. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000556 -0.000003411 -0.000002301 2 9 0.000000384 -0.000002221 -0.000000355 3 9 -0.000000335 0.000002008 0.000000466 4 8 -0.000000308 0.000001584 0.000000622 5 7 0.000000273 -0.000000970 0.000003367 6 7 -0.000000111 -0.000000323 -0.000001607 7 7 -0.000000181 0.000000409 0.000004033 8 7 0.000000260 -0.000000786 0.000005617 9 7 -0.000000370 0.000001955 -0.000000530 10 6 -0.000000013 0.000000175 0.000000198 11 6 0.000000022 -0.000000307 -0.000001757 12 6 0.000000298 -0.000001353 0.000001537 13 6 -0.000000106 0.000000646 0.000000214 14 6 -0.000000254 0.000001177 -0.000003079 15 6 0.000000273 -0.000001339 -0.000001897 16 6 0.000000087 -0.000000558 -0.000000107 17 6 -0.000000359 0.000002355 0.000000620 18 6 0.000000142 -0.000001509 -0.000001801 19 6 0.000000027 -0.000000121 0.000000022 20 6 -0.000000480 0.000002834 0.000000659 21 6 0.000000414 -0.000001564 0.000004141 22 6 0.000000534 -0.000003347 -0.000002073 23 6 -0.000000280 0.000001572 0.000000414 24 6 0.000000150 -0.000000804 -0.000001541 25 6 0.000000016 0.000000785 0.000005598 26 6 0.000000322 -0.000001820 -0.000002014 27 6 -0.000000161 0.000000962 -0.000000874 28 6 0.000000148 -0.000001079 -0.000001845 29 6 -0.000000230 0.000001643 -0.000000501 30 6 -0.000000089 0.000000652 -0.000001044 31 6 -0.000000316 0.000001287 -0.000000736 32 1 0.000000212 -0.000001382 -0.000002159 33 1 0.000000292 -0.000001491 0.000001619 34 1 0.000000470 -0.000002520 0.000001048 35 1 -0.000000440 0.000002150 -0.000002699 36 1 -0.000000363 0.000001736 -0.000003034 37 1 -0.000000214 0.000000695 -0.000004417 38 1 -0.000000283 0.000001799 0.000001876 39 1 -0.000000552 0.000003350 0.000000788 40 1 0.000000195 -0.000001137 -0.000000192 41 1 -0.000000712 0.000004183 0.000000917 42 1 0.000000608 -0.000002819 0.000003712 43 1 0.000000724 -0.000004355 -0.000002293 44 1 -0.000000155 0.000001619 0.000006530 45 1 0.000000475 -0.000003112 -0.000002605 46 1 -0.000000315 0.000001667 -0.000000441 47 1 0.000000265 -0.000001862 -0.000002138 48 1 -0.000000521 0.000002946 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006530 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000089 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 123 124 125 127 135 DE= 4.55D-12 DEPred=-4.89D-11 R=-9.30D-02 Trust test=-9.30D-02 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00199 0.00324 0.00501 0.00514 0.00582 Eigenvalues --- 0.00801 0.01017 0.01201 0.01485 0.01499 Eigenvalues --- 0.01700 0.01850 0.01916 0.02075 0.02102 Eigenvalues --- 0.02151 0.02165 0.02180 0.02196 0.02204 Eigenvalues --- 0.02213 0.02220 0.02224 0.02245 0.02253 Eigenvalues --- 0.02264 0.02278 0.02287 0.02321 0.02475 Eigenvalues --- 0.02514 0.02587 0.02788 0.03647 0.03974 Eigenvalues --- 0.05022 0.05157 0.05280 0.05509 0.05616 Eigenvalues --- 0.05697 0.05993 0.06394 0.06536 0.06903 Eigenvalues --- 0.08018 0.08315 0.08430 0.09326 0.12302 Eigenvalues --- 0.14627 0.15161 0.15513 0.15905 0.15973 Eigenvalues --- 0.15997 0.16002 0.16007 0.16010 0.16012 Eigenvalues --- 0.16043 0.16109 0.16181 0.16472 0.17048 Eigenvalues --- 0.17347 0.19425 0.21830 0.22121 0.22263 Eigenvalues --- 0.22859 0.23161 0.23295 0.24056 0.24098 Eigenvalues --- 0.24679 0.24719 0.24878 0.24909 0.25050 Eigenvalues --- 0.25490 0.25889 0.26319 0.26968 0.27543 Eigenvalues --- 0.28778 0.29449 0.30042 0.31344 0.31866 Eigenvalues --- 0.32722 0.33293 0.33758 0.34507 0.34525 Eigenvalues --- 0.34598 0.34687 0.34873 0.35009 0.35227 Eigenvalues --- 0.35466 0.35492 0.35579 0.35616 0.35666 Eigenvalues --- 0.35739 0.35792 0.36060 0.36072 0.36581 Eigenvalues --- 0.37086 0.40658 0.41614 0.42412 0.42700 Eigenvalues --- 0.42958 0.43693 0.44341 0.46083 0.46623 Eigenvalues --- 0.46747 0.46966 0.47644 0.47869 0.48003 Eigenvalues --- 0.48305 0.49268 0.50057 0.50485 0.52246 Eigenvalues --- 0.52555 0.53714 0.55666 0.56507 0.61346 Eigenvalues --- 0.63923 0.66547 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.64892624D-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: 0.61196 0.38804 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000819 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 3.29769 0.00000 -0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 -0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 -0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.355149D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701428 2.596212 2 9 0 -3.549695 -0.999427 1.766635 3 9 0 -6.991875 -0.956878 -1.398870 4 8 0 -0.814832 0.236327 -1.265766 5 7 0 -2.119050 2.019094 0.700582 6 7 0 1.555735 -1.052738 0.249913 7 7 0 -1.848849 2.725707 -0.421713 8 7 0 -3.658635 3.572115 0.623462 9 7 0 8.633003 0.990635 -1.670364 10 6 0 -1.514117 -0.222437 -0.134668 11 6 0 -0.878728 -1.580940 0.288765 12 6 0 -1.367044 0.817486 1.003892 13 6 0 -2.998751 -0.433057 -0.467699 14 6 0 -0.818897 -2.561913 -0.886635 15 6 0 0.489461 -1.408492 0.897813 16 6 0 -3.943046 -0.805906 0.487399 17 6 0 -3.470900 -0.247736 -1.767056 18 6 0 2.658963 -0.984292 1.074907 19 6 0 -5.286150 -0.988206 0.208262 20 6 0 -4.810066 -0.420038 -2.100273 21 6 0 -3.203630 2.529742 1.300459 22 6 0 2.417499 -1.300422 2.383294 23 6 0 -5.695414 -0.787368 -1.100584 24 6 0 3.954000 -0.573949 0.498518 25 6 0 -2.799186 3.644533 -0.422053 26 6 0 5.152193 -0.726473 1.207423 27 6 0 3.990395 -0.016987 -0.785710 28 6 0 6.357600 -0.323704 0.655660 29 6 0 5.190410 0.387282 -1.349033 30 6 0 6.379633 0.236303 -0.627162 31 6 0 7.625815 0.653198 -1.204224 32 1 0 -1.530260 -1.997721 1.061594 33 1 0 -0.312873 1.081547 1.107270 34 1 0 -1.734987 0.429376 1.952523 35 1 0 -0.160211 -2.178890 -1.666829 36 1 0 -1.815024 -2.714673 -1.308645 37 1 0 -0.436370 -3.527144 -0.546778 38 1 0 -1.012602 1.183154 -1.366223 39 1 0 -2.758064 0.032909 -2.532525 40 1 0 -5.983067 -1.274490 0.985451 41 1 0 -5.163976 -0.273743 -3.113428 42 1 0 -3.612953 2.120629 2.212700 43 1 0 3.102401 -1.307224 3.218167 44 1 0 -2.866851 4.390496 -1.200670 45 1 0 5.152725 -1.174115 2.194966 46 1 0 3.064093 0.097080 -1.336023 47 1 0 7.280623 -0.446586 1.210552 48 1 0 5.210054 0.820181 -2.342719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755261 4.676626 0.000000 4 O 4.599958 4.266382 6.292640 0.000000 5 N 5.073703 3.506378 6.083464 2.957324 0.000000 6 N 2.560116 5.326229 8.705706 3.094924 4.810749 7 N 5.960675 4.643098 6.400545 2.824647 1.353460 8 N 7.159169 4.713566 5.975959 4.773247 2.188183 9 N 9.348065 12.813721 15.748121 9.486531 11.058289 10 C 3.851079 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107463 6.372451 2.392301 3.829914 12 C 3.663046 2.940564 6.368701 2.407079 1.449611 13 C 5.014759 2.369928 4.133583 2.419605 2.855136 14 C 3.920887 4.115636 6.398764 2.823810 5.019490 15 C 1.745063 4.151743 7.838948 3.014578 4.311796 16 C 5.234197 1.352264 3.588337 3.734375 3.369427 17 C 6.251244 3.613616 3.610499 2.745962 3.613206 18 C 2.534357 6.247092 9.962881 4.363016 5.655958 19 C 6.542504 2.333222 2.343790 4.864660 4.395083 20 C 7.399937 4.108187 2.353817 4.133898 4.586472 21 C 5.942784 3.576606 5.813234 4.189465 1.340495 22 C 1.715573 6.006520 10.146877 5.111281 5.867792 23 C 7.497609 3.587481 1.341089 4.989520 4.889868 24 C 3.981632 7.621981 11.115705 5.148883 6.606560 25 C 7.097822 5.188446 6.301253 4.033036 2.089245 26 C 4.705683 8.724109 12.422731 6.530622 7.788838 27 C 4.968923 8.020761 11.039457 4.835786 6.609085 28 C 6.079666 9.992265 13.521482 7.446428 8.794561 29 C 6.287191 9.381886 12.256317 6.007716 7.764788 30 C 6.759470 10.288287 13.446801 7.222752 8.784581 31 C 8.190513 11.681148 14.707383 8.451159 10.022792 32 H 2.775305 2.360465 6.080006 3.304452 4.075758 33 H 3.334608 3.904130 7.419230 2.568590 2.075250 34 H 3.345904 2.317153 6.386580 3.352811 2.059628 35 H 4.387935 4.966730 6.945268 2.534295 5.202379 36 H 4.787616 3.925366 5.467885 3.116187 5.151502 37 H 3.827576 4.629690 7.092741 3.850180 5.928581 38 H 5.212946 4.584244 6.350788 0.972465 2.488916 39 H 6.458361 4.491678 4.493329 2.328564 3.847889 40 H 6.948923 2.570449 2.608363 5.836198 5.085222 41 H 8.352751 5.191101 2.597613 4.752798 5.392156 42 H 5.822800 3.152416 5.825084 4.845596 2.128041 43 H 2.452463 6.815576 11.105592 6.150847 6.683276 44 H 8.043902 6.190512 6.756442 4.633805 3.130097 45 H 4.439358 8.714706 12.667050 7.041147 8.081366 46 H 4.898131 7.387220 10.111245 3.882060 5.891253 47 H 6.780327 10.858667 14.518046 8.493227 9.731058 48 H 7.108234 9.845353 12.366724 6.148168 8.025885 6 7 8 9 10 6 N 0.000000 7 N 5.130197 0.000000 8 N 6.979862 2.254800 0.000000 9 N 7.612526 10.697609 12.767539 0.000000 10 C 3.203325 2.980938 4.424065 10.334115 0.000000 11 C 2.491409 4.471366 5.864630 10.046104 1.558379 12 C 3.550896 2.430184 3.603346 10.352901 1.548996 13 C 4.652131 3.361871 4.203270 11.780111 1.536037 14 C 3.034507 5.407021 6.926096 10.127845 2.553807 15 C 1.297412 4.929548 6.487559 8.869533 2.546973 16 C 5.509439 4.205286 4.389359 12.885671 2.574316 17 C 5.475697 3.644497 4.510109 12.167473 2.548398 18 C 1.379280 6.026967 7.802352 6.864838 4.411133 19 C 6.842316 5.099514 4.859807 14.184071 3.864225 20 C 6.815212 4.634876 4.968079 13.523717 3.842647 21 C 6.048915 2.199934 1.323592 12.300427 3.533912 22 C 2.314152 6.502269 7.984863 7.766181 4.791637 23 C 7.380611 5.253438 5.111349 14.449549 4.328439 24 C 2.458194 6.738517 8.669353 5.389345 5.515867 25 C 6.440593 1.321886 1.355359 11.802390 4.085027 26 C 3.736012 7.974097 9.820874 4.831786 6.818720 27 C 2.841278 6.461551 8.565926 4.832362 5.546685 28 C 4.873810 8.820739 10.747251 3.509321 7.911940 29 C 4.223878 7.475247 9.609344 3.509806 6.840842 30 C 5.069603 8.599260 10.651692 2.595181 7.922391 31 C 6.470750 9.730205 11.798277 1.159990 9.243865 32 H 3.327940 4.961095 5.978713 10.940099 2.140779 33 H 2.963433 2.720344 4.198943 9.367615 2.164664 34 H 3.990539 3.305011 3.917096 10.997070 2.197729 35 H 2.808307 5.334499 7.110447 9.347005 2.829891 36 H 4.068556 5.512306 6.830493 11.091502 2.771282 37 H 3.275039 6.411621 7.883650 10.194425 3.500352 38 H 3.769280 1.992705 4.082581 9.652320 1.934924 39 H 5.246852 3.540248 4.826724 11.463724 2.713360 40 H 7.577845 5.922284 5.387356 15.027097 4.725781 41 H 7.554695 5.218438 5.569652 13.929743 4.711382 42 H 6.374805 3.227741 2.152807 12.896453 3.924947 43 H 3.356706 7.350383 8.732242 7.730812 5.807797 44 H 7.161861 2.101101 2.150378 12.001096 4.923962 45 H 4.091002 8.430757 10.130962 5.633760 7.125985 46 H 2.472330 5.646472 7.817322 5.650042 4.743981 47 H 5.836487 9.801785 11.668847 3.492021 8.899848 48 H 4.856296 7.559723 9.748078 3.492520 7.153811 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900490 3.870882 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838207 4.492067 17 C 3.566958 3.638552 1.394847 3.628179 4.912571 18 C 3.672774 4.411369 5.890096 4.293256 2.217667 19 C 4.447829 4.387817 2.448940 4.861244 5.831792 20 C 4.744536 4.798094 2.438510 4.689347 6.168513 21 C 4.829741 2.528403 3.456376 6.032850 5.413939 22 C 3.915464 4.550940 6.181929 4.770541 2.436321 23 C 5.075481 5.073377 2.792502 5.193765 6.529323 24 C 4.940980 5.523133 7.020981 5.352682 3.585935 25 C 5.612396 3.475132 4.082725 6.531259 6.171735 26 C 6.160037 6.702663 8.326465 6.588463 4.722507 27 C 5.225782 5.709744 7.008738 5.442070 4.126388 28 C 7.353890 7.816246 9.424182 7.674006 5.972475 29 C 6.587163 6.980081 8.277202 6.709943 5.511084 30 C 7.538242 7.937828 9.403593 7.727625 6.302779 31 C 8.918949 9.261441 10.705318 9.041625 7.719889 32 H 1.093373 2.820524 2.635029 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184079 2.624483 34 H 2.746387 1.088997 2.863279 4.224672 3.072189 35 H 2.167523 4.191356 3.541632 1.090540 2.755535 36 H 2.171110 4.245545 2.704473 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424209 2.713719 3.780616 3.754822 39 H 3.754476 3.880302 2.130390 3.633514 4.938753 40 H 5.160772 5.067975 3.424295 5.641880 6.474509 41 H 5.625569 5.706119 3.422494 5.392035 7.024177 42 H 4.987898 2.864176 3.752745 6.272067 5.568970 43 H 4.950324 5.421563 7.181493 5.813796 3.495962 44 H 6.467542 4.458241 4.880707 7.254566 7.021163 45 H 6.338575 6.920442 8.607294 6.861671 4.845985 46 H 4.582742 5.062525 6.147611 4.727559 3.726326 47 H 8.289237 8.742009 10.415481 8.629892 6.866072 48 H 7.054315 7.379569 8.512978 7.064488 6.144268 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630499 6.796654 0.000000 19 C 1.383863 2.783039 7.992240 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512030 4.146742 6.838809 4.231517 4.779834 22 C 6.655486 7.280577 1.367523 8.010896 8.550740 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900460 7.769710 1.475712 9.253984 9.142552 25 C 4.684221 4.172528 7.311519 5.295710 4.835369 26 C 9.124041 9.134246 2.510025 10.489320 10.501494 27 C 8.073580 7.529091 2.484006 9.380060 8.907224 28 C 10.313299 10.122981 3.780484 11.671274 11.503096 29 C 9.392348 8.694613 3.763632 10.680610 10.061096 30 C 10.434853 9.928075 4.269693 11.759585 11.305318 31 C 11.782577 11.147447 5.704861 13.092294 12.514228 32 H 2.751665 3.850947 4.310081 3.981709 4.821164 33 H 4.138221 4.472346 3.619468 5.461279 5.724320 34 H 2.923702 4.160186 4.698454 4.202706 5.157788 35 H 4.564606 3.834067 4.109978 5.586497 4.990250 36 H 3.376039 3.006301 5.356500 4.162981 3.855166 37 H 4.557569 4.631628 4.321694 5.525998 5.585399 38 H 3.997471 2.872515 4.912976 5.045494 4.186859 39 H 3.350781 1.082977 6.587295 3.865981 2.145394 40 H 2.151584 3.865424 8.647364 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413244 4.633335 7.090278 4.059829 5.146825 43 H 7.572763 8.317648 2.212348 8.917908 9.574970 44 H 5.568696 4.711567 8.037489 6.063706 5.265606 45 H 9.261987 9.535341 2.740331 10.627872 10.875428 46 H 7.296592 6.558265 2.673216 8.560912 7.928044 47 H 11.252680 11.157999 4.654811 12.618308 12.535830 48 H 9.717663 8.765318 4.630805 10.952080 10.099492 21 22 23 24 25 21 C 0.000000 22 C 6.887654 0.000000 23 C 4.793455 8.844206 0.000000 24 C 7.842683 2.537908 9.783346 0.000000 25 C 2.091263 7.715981 5.337628 8.015520 0.000000 26 C 8.968354 3.031607 11.090589 1.400527 9.218748 27 C 7.911506 3.763482 9.721498 1.400276 7.722525 28 C 9.998751 4.411699 12.189114 2.421695 10.037684 29 C 9.059241 4.946478 10.951835 2.422008 8.677708 30 C 10.040643 5.207963 12.127604 2.794165 9.793306 31 C 11.272610 6.619175 13.399295 4.229356 10.873846 32 H 4.832716 4.221127 4.846491 5.693969 5.970461 33 H 3.238991 3.841478 6.110581 4.617083 3.884517 34 H 2.644549 4.518950 5.146543 5.956960 4.136226 35 H 6.343375 4.880552 5.735455 4.918464 6.513517 36 H 6.019928 5.791785 4.337651 6.413281 6.495700 37 H 6.910563 4.657057 5.955721 5.393455 7.551914 38 H 3.704739 5.656203 5.087459 5.588543 3.184607 39 H 4.596136 7.261508 3.369174 7.389675 4.183253 40 H 4.721936 8.516111 2.161383 9.973624 6.026189 41 H 5.584343 9.420552 2.144243 9.811920 5.309295 42 H 1.080325 6.935347 4.875545 8.213279 3.150623 43 H 7.626660 1.079884 9.814449 2.942687 8.520554 44 H 3.135518 8.553111 5.900937 8.605635 1.080409 45 H 9.184082 2.744610 11.344264 2.162193 9.659247 46 H 7.221720 4.025471 8.807193 2.146568 6.913596 47 H 10.898907 5.074873 13.184650 3.404355 11.000237 48 H 9.326598 5.884770 11.093076 3.404982 8.707115 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803860 6.149265 8.073750 7.527733 8.391017 33 H 5.757249 4.827864 6.831829 6.066428 6.965080 34 H 7.023134 6.362167 8.230367 7.672234 8.516990 35 H 6.212284 4.762113 7.163625 5.942674 7.048661 36 H 7.669788 6.422917 8.738822 7.661583 8.736423 37 H 6.492535 5.654603 7.606964 6.901232 7.786391 38 H 6.948024 5.177579 7.789642 6.253884 7.489185 39 H 8.782712 6.971051 9.663696 8.043909 9.336450 40 H 11.150947 10.207266 12.381632 11.535072 12.558638 41 H 11.193662 9.449164 12.122510 10.524417 11.819331 42 H 9.270618 8.448122 10.383210 9.653477 10.557806 43 H 2.929507 4.299335 4.257942 5.300043 5.282924 44 H 9.812612 8.162103 10.524264 8.998177 10.153015 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279448 3.311496 0.000000 34 H 9.881284 2.593543 1.778255 0.000000 35 H 8.298007 3.058455 4.283617 4.731034 0.000000 36 H 10.024116 2.492618 4.743879 4.530636 1.775885 37 H 9.105291 2.474387 4.898077 4.856641 1.774421 38 H 8.656175 4.034877 2.572569 3.479095 3.481419 39 H 10.486853 4.306814 4.508515 4.617308 3.519989 40 H 13.918058 4.511802 6.141405 4.678095 6.462058 41 H 12.964685 5.797137 6.571476 6.157613 5.546161 42 H 11.838016 4.756413 3.632106 2.540627 6.742257 43 H 6.622845 5.156466 4.671854 5.293199 5.938655 44 H 11.138377 6.907505 4.774780 5.187891 7.120396 45 H 4.583639 6.828261 6.011976 7.076054 6.644571 46 H 4.597385 5.589708 4.282844 5.827189 3.960506 47 H 2.675786 8.947617 7.746421 9.088402 8.163712 48 H 2.675810 8.059885 6.517167 8.175294 6.187972 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979981 4.815646 0.000000 39 H 3.152208 4.691208 2.393734 0.000000 40 H 4.970874 6.179646 6.022949 4.948343 0.000000 41 H 4.520051 6.286698 4.733834 2.493972 4.298048 42 H 6.246004 7.042921 4.522098 5.254196 4.318613 43 H 6.830374 5.623678 6.644688 8.319343 9.355844 44 H 7.183413 8.308059 3.708461 4.557877 6.825101 45 H 7.949725 6.655215 7.500003 9.294443 11.201735 46 H 5.631385 5.100113 4.218995 5.944178 9.440422 47 H 9.706769 8.492940 8.835916 10.724541 13.291410 48 H 7.931975 7.348928 6.309259 8.009165 11.863824 41 42 43 44 45 41 H 0.000000 42 H 6.042047 0.000000 43 H 10.463755 7.606387 0.000000 44 H 5.539906 4.166540 9.360668 0.000000 45 H 11.637184 9.364441 2.295319 10.334836 0.000000 46 H 8.426020 7.827588 4.765940 7.323103 4.294904 47 H 13.175535 11.236765 4.714738 11.497068 2.454856 48 H 10.459979 10.014413 6.315973 8.904371 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833757 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9420345650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8999172737 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3610 233. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 2 cycles NFock= 2 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 0.000000572 -0.000003486 -0.000002302 2 9 0.000000395 -0.000002300 -0.000000381 3 9 -0.000000317 0.000001967 0.000000447 4 8 -0.000000249 0.000001693 0.000000618 5 7 0.000000242 -0.000000891 0.000003200 6 7 0.000000086 -0.000000435 -0.000001674 7 7 0.000000166 0.000000745 0.000004115 8 7 0.000000286 -0.000000817 0.000005623 9 7 -0.000000149 0.000001897 -0.000000651 10 6 0.000000003 0.000000186 0.000000136 11 6 0.000000035 -0.000000388 -0.000001744 12 6 0.000000287 -0.000001356 0.000001507 13 6 -0.000000095 0.000000693 0.000000246 14 6 -0.000000266 0.000001138 -0.000003070 15 6 0.000000113 -0.000001164 -0.000001782 16 6 0.000000059 -0.000000575 0.000000000 17 6 -0.000000445 0.000002434 0.000000549 18 6 0.000000224 -0.000001546 -0.000001743 19 6 0.000000019 -0.000000218 0.000000004 20 6 -0.000000499 0.000002880 0.000000683 21 6 0.000000232 -0.000001550 0.000004171 22 6 0.000000495 -0.000003171 -0.000002139 23 6 -0.000000254 0.000001569 0.000000367 24 6 0.000000085 -0.000000780 -0.000001518 25 6 -0.000000099 0.000000476 0.000005586 26 6 0.000000319 -0.000001709 -0.000001971 27 6 -0.000000161 0.000000897 -0.000000873 28 6 0.000000181 -0.000000971 -0.000001957 29 6 -0.000000090 0.000001547 -0.000000481 30 6 0.000000053 0.000000639 -0.000001107 31 6 -0.000000779 0.000001225 -0.000000520 32 1 0.000000185 -0.000001395 -0.000002166 33 1 0.000000281 -0.000001452 0.000001602 34 1 0.000000458 -0.000002569 0.000001091 35 1 -0.000000433 0.000002167 -0.000002707 36 1 -0.000000366 0.000001731 -0.000003036 37 1 -0.000000213 0.000000696 -0.000004415 38 1 -0.000000264 0.000001783 0.000001925 39 1 -0.000000579 0.000003398 0.000000795 40 1 0.000000209 -0.000001194 -0.000000198 41 1 -0.000000705 0.000004214 0.000000945 42 1 0.000000560 -0.000002869 0.000003737 43 1 0.000000700 -0.000004349 -0.000002315 44 1 -0.000000135 0.000001600 0.000006547 45 1 0.000000462 -0.000003040 -0.000002579 46 1 -0.000000311 0.000001628 -0.000000456 47 1 0.000000230 -0.000001830 -0.000002125 48 1 -0.000000526 0.000002854 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006547 RMS 0.000001802 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 0.000000088 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 123 124 125 127 136 DE= 1.86D-11 DEPred=-1.36D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00311 0.00400 0.00485 0.00503 0.00579 Eigenvalues --- 0.00780 0.00965 0.01203 0.01463 0.01502 Eigenvalues --- 0.01695 0.01858 0.01930 0.02080 0.02102 Eigenvalues --- 0.02151 0.02165 0.02180 0.02196 0.02206 Eigenvalues --- 0.02213 0.02220 0.02228 0.02244 0.02254 Eigenvalues --- 0.02265 0.02279 0.02287 0.02320 0.02475 Eigenvalues --- 0.02514 0.02623 0.02793 0.03629 0.03952 Eigenvalues --- 0.05015 0.05157 0.05284 0.05510 0.05616 Eigenvalues --- 0.05697 0.05981 0.06386 0.06539 0.06943 Eigenvalues --- 0.08022 0.08283 0.08430 0.09325 0.12304 Eigenvalues --- 0.14627 0.15160 0.15505 0.15905 0.15972 Eigenvalues --- 0.15996 0.16001 0.16007 0.16009 0.16012 Eigenvalues --- 0.16040 0.16108 0.16180 0.16472 0.17035 Eigenvalues --- 0.17343 0.19428 0.21846 0.22127 0.22272 Eigenvalues --- 0.22858 0.23155 0.23294 0.24048 0.24097 Eigenvalues --- 0.24682 0.24705 0.24891 0.24917 0.25054 Eigenvalues --- 0.25498 0.25884 0.26321 0.26975 0.27537 Eigenvalues --- 0.28780 0.29447 0.30021 0.31345 0.31846 Eigenvalues --- 0.32722 0.33296 0.33756 0.34507 0.34524 Eigenvalues --- 0.34598 0.34684 0.34873 0.34979 0.35200 Eigenvalues --- 0.35463 0.35491 0.35578 0.35615 0.35665 Eigenvalues --- 0.35739 0.35792 0.36060 0.36071 0.36560 Eigenvalues --- 0.37035 0.40657 0.41610 0.42393 0.42697 Eigenvalues --- 0.42960 0.43694 0.44332 0.46082 0.46529 Eigenvalues --- 0.46735 0.46967 0.47636 0.47858 0.47994 Eigenvalues --- 0.48262 0.49261 0.50004 0.50450 0.52243 Eigenvalues --- 0.52532 0.53718 0.55664 0.56508 0.61309 Eigenvalues --- 0.63928 0.66162 1.31650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.27055369D-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: 0.57032 0.42968 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 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 -0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 -0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 -0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 -0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 -0.00000 0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 -0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 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-0.00000 -0.00000 -0.00000 -3.13858 D115 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 -0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 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 0.000017 0.000004 NO Predicted change in Energy=-1.428237D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763099 -1.701410 2.596216 2 9 0 -3.549695 -0.999438 1.766631 3 9 0 -6.991868 -0.956902 -1.398881 4 8 0 -0.814832 0.236343 -1.265759 5 7 0 -2.119067 2.019101 0.700587 6 7 0 1.555739 -1.052724 0.249916 7 7 0 -1.848869 2.725715 -0.421706 8 7 0 -3.658666 3.572108 0.623462 9 7 0 8.633020 0.990588 -1.670377 10 6 0 -1.514118 -0.222426 -0.134664 11 6 0 -0.878724 -1.580926 0.288769 12 6 0 -1.367055 0.817497 1.003898 13 6 0 -2.998751 -0.433053 -0.467699 14 6 0 -0.818890 -2.561899 -0.886631 15 6 0 0.489465 -1.408475 0.897818 16 6 0 -3.943045 -0.805915 0.487395 17 6 0 -3.470899 -0.247730 -1.767056 18 6 0 2.658968 -0.984281 1.074910 19 6 0 -5.286146 -0.988223 0.208254 20 6 0 -4.810062 -0.420040 -2.100277 21 6 0 -3.203654 2.529739 1.300461 22 6 0 2.417504 -1.300408 2.383297 23 6 0 -5.695409 -0.787382 -1.100591 24 6 0 3.954006 -0.573946 0.498519 25 6 0 -2.799215 3.644533 -0.422050 26 6 0 5.152201 -0.726485 1.207418 27 6 0 3.990403 -0.016980 -0.785708 28 6 0 6.357610 -0.323728 0.655653 29 6 0 5.190420 0.387278 -1.349034 30 6 0 6.379645 0.236282 -0.627168 31 6 0 7.625829 0.653164 -1.204234 32 1 0 -1.530255 -1.997709 1.061598 33 1 0 -0.312886 1.081565 1.107278 34 1 0 -1.734998 0.429383 1.952528 35 1 0 -0.160204 -2.178874 -1.666825 36 1 0 -1.815016 -2.714663 -1.308640 37 1 0 -0.436359 -3.527129 -0.546773 38 1 0 -1.012607 1.183171 -1.366215 39 1 0 -2.758063 0.032924 -2.532522 40 1 0 -5.983063 -1.274518 0.985441 41 1 0 -5.163971 -0.273743 -3.113432 42 1 0 -3.612976 2.120623 2.212701 43 1 0 3.102406 -1.307211 3.218170 44 1 0 -2.866883 4.390495 -1.200667 45 1 0 5.152731 -1.174131 2.194960 46 1 0 3.064101 0.097100 -1.336017 47 1 0 7.280633 -0.446623 1.210540 48 1 0 5.210065 0.820180 -2.342719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755262 4.676626 0.000000 4 O 4.599957 4.266382 6.292641 0.000000 5 N 5.073706 3.506383 6.083465 2.957325 0.000000 6 N 2.560116 5.326230 8.705705 3.094927 4.810760 7 N 5.960677 4.643102 6.400546 2.824647 1.353460 8 N 7.159173 4.713570 5.975955 4.773246 2.188183 9 N 9.348064 12.813734 15.748128 9.486543 11.058331 10 C 3.851080 2.891754 5.669519 1.406714 2.467397 11 C 2.834504 3.107457 6.372449 2.392301 3.829914 12 C 3.663048 2.940567 6.368702 2.407079 1.449612 13 C 5.014760 2.369928 4.133583 2.419606 2.855135 14 C 3.920887 4.115626 6.398756 2.823812 5.019490 15 C 1.745062 4.151742 7.838947 3.014578 4.311800 16 C 5.234198 1.352264 3.588337 3.734376 3.369430 17 C 6.251246 3.613616 3.610499 2.745964 3.613202 18 C 2.534357 6.247096 9.962882 4.363019 5.655974 19 C 6.542505 2.333222 2.343790 4.864661 4.395086 20 C 7.399938 4.108187 2.353817 4.133900 4.586470 21 C 5.942788 3.576611 5.813233 4.189465 1.340496 22 C 1.715573 6.006524 10.146879 5.111282 5.867804 23 C 7.497610 3.587481 1.341089 4.989522 4.889868 24 C 3.981632 7.621988 11.115707 5.148890 6.606584 25 C 7.097824 5.188449 6.301249 4.033035 2.089245 26 C 4.705682 8.724117 12.422733 6.530629 7.788868 27 C 4.968924 8.020769 11.039462 4.835794 6.609109 28 C 6.079666 9.992274 13.521486 7.446437 8.794596 29 C 6.287192 9.381896 12.256323 6.007726 7.764818 30 C 6.759470 10.288297 13.446806 7.222762 8.784616 31 C 8.190512 11.681159 14.707388 8.451171 10.022830 32 H 2.775305 2.360457 6.080005 3.304453 4.075757 33 H 3.334611 3.904133 7.419231 2.568590 2.075250 34 H 3.345908 2.317156 6.386581 3.352810 2.059629 35 H 4.387935 4.966723 6.945260 2.534298 5.202381 36 H 4.787616 3.925354 5.467876 3.116191 5.151501 37 H 3.827575 4.629678 7.092733 3.850182 5.928581 38 H 5.212945 4.584247 6.350791 0.972465 2.488916 39 H 6.458363 4.491678 4.493329 2.328565 3.847884 40 H 6.948924 2.570449 2.608363 5.836198 5.085227 41 H 8.352753 5.191101 2.597613 4.752799 5.392153 42 H 5.822805 3.152421 5.825083 4.845596 2.128041 43 H 2.452463 6.815581 11.105595 6.150848 6.683290 44 H 8.043904 6.190514 6.756438 4.633803 3.130097 45 H 4.439358 8.714712 12.667051 7.041152 8.081394 46 H 4.898132 7.387226 10.111250 3.882067 5.891271 47 H 6.780327 10.858677 14.518050 8.493236 9.731095 48 H 7.108234 9.845363 12.366731 6.148178 8.025915 6 7 8 9 10 6 N 0.000000 7 N 5.130208 0.000000 8 N 6.979873 2.254800 0.000000 9 N 7.612525 10.697655 12.767595 0.000000 10 C 3.203330 2.980937 4.424063 10.334129 0.000000 11 C 2.491409 4.471366 5.864628 10.046104 1.558379 12 C 3.550907 2.430184 3.603346 10.352932 1.548996 13 C 4.652133 3.361869 4.203265 11.780122 1.536037 14 C 3.034504 5.407022 6.926093 10.127834 2.553808 15 C 1.297412 4.929552 6.487563 8.869533 2.546974 16 C 5.509441 4.205288 4.389359 12.885682 2.574316 17 C 5.475699 3.644492 4.510099 12.167482 2.548399 18 C 1.379280 6.026983 7.802370 6.864838 4.411138 19 C 6.842317 5.099517 4.859806 14.184080 3.864225 20 C 6.815213 4.634873 4.968070 13.523725 3.842647 21 C 6.048926 2.199934 1.323592 12.300476 3.533911 22 C 2.314152 6.502280 7.984878 7.766181 4.791641 23 C 7.380612 5.253438 5.111344 14.449557 4.328439 24 C 2.458194 6.738541 8.669381 5.389345 5.515875 25 C 6.440604 1.321886 1.355359 11.802445 4.085025 26 C 3.736011 7.974127 9.820910 4.831785 6.818729 27 C 2.841279 6.461576 8.565954 4.832362 5.546694 28 C 4.873809 8.820776 10.747295 3.509321 7.911950 29 C 4.223879 7.475280 9.609381 3.509805 6.840853 30 C 5.069603 8.599298 10.651736 2.595180 7.922402 31 C 6.470749 9.730248 11.798328 1.159990 9.243877 32 H 3.327940 4.961093 5.978709 10.940098 2.140779 33 H 2.963447 2.720344 4.198944 9.367650 2.164664 34 H 3.990549 3.305011 3.917096 10.997099 2.197729 35 H 2.808304 5.334501 7.110446 9.346993 2.829892 36 H 4.068554 5.512306 6.830487 11.091491 2.771283 37 H 3.275034 6.411621 7.883646 10.194404 3.500352 38 H 3.769284 1.992705 4.082581 9.652342 1.934924 39 H 5.246854 3.540241 4.826712 11.463733 2.713361 40 H 7.577845 5.922288 5.387359 15.027107 4.725781 41 H 7.554696 5.218433 5.569640 13.929749 4.711382 42 H 6.374816 3.227741 2.152807 12.896499 3.924946 43 H 3.356706 7.350396 8.732260 7.730812 5.807801 44 H 7.161872 2.101101 2.150378 12.001156 4.923959 45 H 4.091001 8.430786 10.130998 5.633759 7.125993 46 H 2.472333 5.646490 7.817342 5.650042 4.743989 47 H 5.836486 9.801825 11.668896 3.492021 8.899859 48 H 4.856297 7.559756 9.748115 3.492520 7.153822 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075595 0.000000 15 C 1.507521 2.900494 3.870882 2.495283 0.000000 16 C 3.167042 3.088359 1.393887 3.838199 4.492067 17 C 3.566959 3.638551 1.394847 3.628179 4.912572 18 C 3.672774 4.411383 5.890099 4.293252 2.217667 19 C 4.447825 4.387819 2.448940 4.861235 5.831791 20 C 4.744536 4.798094 2.438510 4.689345 6.168514 21 C 4.829740 2.528403 3.456373 6.032848 5.413943 22 C 3.915464 4.550950 6.181933 4.770538 2.436321 23 C 5.075479 5.073378 2.792502 5.193759 6.529323 24 C 4.940980 5.523152 7.020987 5.352676 3.585935 25 C 5.612394 3.475132 4.082720 6.531257 6.171738 26 C 6.160035 6.702685 8.326471 6.588452 4.722507 27 C 5.225785 5.709763 7.008746 5.442067 4.126389 28 C 7.353888 7.816272 9.424190 7.673995 5.972474 29 C 6.587165 6.980104 8.277211 6.709938 5.511085 30 C 7.538242 7.937854 9.403602 7.727615 6.302779 31 C 8.918948 9.261469 10.705328 9.041614 7.719888 32 H 1.093373 2.820522 2.635029 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184082 2.624488 34 H 2.746387 1.088997 2.863279 4.224671 3.072193 35 H 2.167524 4.191358 3.541629 1.090540 2.755535 36 H 2.171110 4.245545 2.704469 1.092564 3.447494 37 H 2.163683 4.706011 4.018135 1.092475 2.726295 38 H 3.224457 2.424208 2.713720 3.780618 3.754822 39 H 3.754479 3.880300 2.130390 3.633519 4.938755 40 H 5.160767 5.067978 3.424295 5.641869 6.474507 41 H 5.625570 5.706118 3.422494 5.392034 7.024178 42 H 4.987897 2.864176 3.752743 6.272064 5.568974 43 H 4.950324 5.421574 7.181497 5.813793 3.495962 44 H 6.467539 4.458241 4.880702 7.254563 7.021165 45 H 6.338572 6.920464 8.607300 6.861659 4.845983 46 H 4.582746 5.062540 6.147618 4.727562 3.726328 47 H 8.289235 8.742037 10.415489 8.629878 6.866071 48 H 7.054317 7.379591 8.512987 7.064485 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630502 6.796657 0.000000 19 C 1.383863 2.783039 7.992243 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512031 4.146735 6.838826 4.231519 4.779829 22 C 6.655490 7.280580 1.367523 8.010898 8.550742 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900465 7.769715 1.475712 9.253989 9.142556 25 C 4.684220 4.172518 7.311536 5.295710 4.835360 26 C 9.124047 9.134251 2.510025 10.489324 10.501497 27 C 8.073587 7.529098 2.484007 9.380066 8.907230 28 C 10.313307 10.122987 3.780484 11.671280 11.503101 29 C 9.392357 8.694620 3.763632 10.680618 10.061102 30 C 10.434862 9.928082 4.269693 11.759593 11.305324 31 C 11.782587 11.147455 5.704860 13.092303 12.514234 32 H 2.751661 3.850950 4.310081 3.981706 4.821165 33 H 4.138223 4.472345 3.619486 5.461281 5.724319 34 H 2.923704 4.160185 4.698467 4.202708 5.157787 35 H 4.564599 3.834066 4.109975 5.586488 4.990246 36 H 3.376029 3.006302 5.356497 4.162969 3.855164 37 H 4.557560 4.631629 4.321687 5.525988 5.585397 38 H 3.997474 2.872516 4.912982 5.045498 4.186861 39 H 3.350781 1.082977 6.587298 3.865981 2.145394 40 H 2.151584 3.865424 8.647366 1.082440 3.409944 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413246 4.633330 7.090295 4.059831 5.146820 43 H 7.572767 8.317651 2.212348 8.917912 9.574973 44 H 5.568694 4.711556 8.037505 6.063705 5.265596 45 H 9.261992 9.535344 2.740331 10.627875 10.875430 46 H 7.296599 6.558271 2.673216 8.560918 7.928050 47 H 11.252688 11.158005 4.654811 12.618315 12.535834 48 H 9.717672 8.765327 4.630805 10.952089 10.099499 21 22 23 24 25 21 C 0.000000 22 C 6.887668 0.000000 23 C 4.793453 8.844209 0.000000 24 C 7.842708 2.537908 9.783350 0.000000 25 C 2.091263 7.715994 5.337624 8.015548 0.000000 26 C 8.968387 3.031608 11.090593 1.400527 9.218783 27 C 7.911532 3.763482 9.721503 1.400276 7.722553 28 C 9.998791 4.411700 12.189119 2.421695 10.037727 29 C 9.059274 4.946478 10.951841 2.422007 8.677745 30 C 10.040683 5.207963 12.127611 2.794165 9.793350 31 C 11.272654 6.619175 13.399302 4.229355 10.873897 32 H 4.832712 4.221127 4.846490 5.693969 5.970458 33 H 3.238992 3.841490 6.110582 4.617107 3.884518 34 H 2.644549 4.518961 5.146544 5.956977 4.136226 35 H 6.343375 4.880550 5.735448 4.918459 6.513517 36 H 6.019923 5.791782 4.337643 6.413276 6.495695 37 H 6.910560 4.657051 5.955715 5.393443 7.551912 38 H 3.704739 5.656205 5.087462 5.588554 3.184606 39 H 4.596128 7.261511 3.369174 7.389680 4.183241 40 H 4.721940 8.516114 2.161383 9.973628 6.026191 41 H 5.584336 9.420554 2.144243 9.811923 5.309284 42 H 1.080325 6.935362 4.875543 8.213303 3.150623 43 H 7.626676 1.079884 9.814452 2.942686 8.520569 44 H 3.135517 8.553123 5.900932 8.605663 1.080409 45 H 9.184115 2.744610 11.344266 2.162193 9.659281 46 H 7.221738 4.025470 8.807198 2.146568 6.913616 47 H 10.898949 5.074873 13.184655 3.404355 11.000284 48 H 9.326630 5.884770 11.093084 3.404981 8.707152 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719991 3.720293 2.453951 2.454155 1.435190 32 H 6.803858 6.149267 8.073748 7.527734 8.391016 33 H 5.757277 4.827887 6.831861 6.066455 6.965111 34 H 7.023156 6.362184 8.230392 7.672255 8.517015 35 H 6.212274 4.762110 7.163614 5.942669 7.048652 36 H 7.669779 6.422915 8.738811 7.661580 8.736415 37 H 6.492518 5.654596 7.606945 6.901221 7.786374 38 H 6.948037 5.177592 7.789659 6.253901 7.489203 39 H 8.782717 6.971057 9.663702 8.043917 9.336457 40 H 11.150951 10.207272 12.381638 11.535080 12.558645 41 H 11.193664 9.449169 12.122513 10.524423 11.819336 42 H 9.270650 8.448146 10.383248 9.653508 10.557844 43 H 2.929509 4.299334 4.257943 5.300042 5.282924 44 H 9.812648 8.162132 10.524309 8.998216 10.153061 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797703 0.000000 33 H 8.279481 3.311495 0.000000 34 H 9.881311 2.593540 1.778255 0.000000 35 H 8.297997 3.058455 4.283622 4.731035 0.000000 36 H 10.024106 2.492617 4.743881 4.530634 1.775885 37 H 9.105272 2.474386 4.898080 4.856640 1.774421 38 H 8.656195 4.034876 2.572567 3.479094 3.481422 39 H 10.486861 4.306818 4.508513 4.617306 3.519993 40 H 13.918067 4.511797 6.141407 4.678097 6.462047 41 H 12.964690 5.797140 6.571475 6.157613 5.546159 42 H 11.838058 4.756409 3.632106 2.540627 6.742256 43 H 6.622845 5.156465 4.671866 5.293211 5.938652 44 H 11.138432 6.907501 4.774781 5.187891 7.120395 45 H 4.583638 6.828257 6.012004 7.076075 6.644560 46 H 4.597384 5.589712 4.282861 5.827202 3.960509 47 H 2.675785 8.947614 7.746454 9.088429 8.163699 48 H 2.675809 8.059887 6.517192 8.175315 6.187968 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979985 4.815648 0.000000 39 H 3.152215 4.691214 2.393733 0.000000 40 H 4.970860 6.179633 6.022952 4.948343 0.000000 41 H 4.520051 6.286698 4.733835 2.493972 4.298048 42 H 6.245998 7.042918 4.522098 5.254189 4.318618 43 H 6.830371 5.623672 6.644691 8.319346 9.355849 44 H 7.183408 8.308056 3.708460 4.557862 6.825102 45 H 7.949714 6.655195 7.500015 9.294446 11.201738 46 H 5.631388 5.100113 4.219005 5.944185 9.440428 47 H 9.706756 8.492917 8.835934 10.724547 13.291416 48 H 7.931973 7.348920 6.309277 8.009174 11.863833 41 42 43 44 45 41 H 0.000000 42 H 6.042041 0.000000 43 H 10.463758 7.606404 0.000000 44 H 5.539892 4.166540 9.360683 0.000000 45 H 11.637185 9.364473 2.295321 10.334871 0.000000 46 H 8.426025 7.827605 4.765939 7.323123 4.294904 47 H 13.175538 11.236806 4.714740 11.497118 2.454856 48 H 10.459986 10.014443 6.315972 8.904411 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627194 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9412017601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8990844746 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 4.66D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3610 233. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000516 -0.000003440 -0.000002285 2 9 0.000000369 -0.000002243 -0.000000385 3 9 -0.000000342 0.000002008 0.000000461 4 8 -0.000000311 0.000001661 0.000000616 5 7 0.000000206 -0.000000951 0.000003335 6 7 -0.000000060 -0.000000485 -0.000001511 7 7 -0.000000158 0.000000488 0.000004134 8 7 0.000000215 -0.000000674 0.000005603 9 7 -0.000000651 0.000001860 -0.000000408 10 6 -0.000000098 0.000000211 0.000000201 11 6 0.000000026 -0.000000451 -0.000001792 12 6 0.000000247 -0.000001267 0.000001497 13 6 -0.000000108 0.000000671 0.000000191 14 6 -0.000000274 0.000001179 -0.000003037 15 6 0.000000319 -0.000001168 -0.000001955 16 6 0.000000135 -0.000000535 -0.000000067 17 6 -0.000000339 0.000002372 0.000000629 18 6 0.000000224 -0.000001481 -0.000001851 19 6 0.000000047 -0.000000144 0.000000027 20 6 -0.000000473 0.000002855 0.000000645 21 6 0.000000493 -0.000001851 0.000004197 22 6 0.000000534 -0.000003269 -0.000002107 23 6 -0.000000280 0.000001560 0.000000403 24 6 0.000000117 -0.000000796 -0.000001566 25 6 0.000000116 0.000000710 0.000005476 26 6 0.000000229 -0.000001798 -0.000002012 27 6 -0.000000198 0.000000878 -0.000000771 28 6 0.000000105 -0.000001140 -0.000001581 29 6 -0.000000456 0.000001578 -0.000000620 30 6 -0.000000218 0.000000614 -0.000001005 31 6 0.000000329 0.000001489 -0.000001030 32 1 0.000000204 -0.000001374 -0.000002140 33 1 0.000000319 -0.000001530 0.000001630 34 1 0.000000467 -0.000002529 0.000001072 35 1 -0.000000421 0.000002168 -0.000002721 36 1 -0.000000363 0.000001740 -0.000003030 37 1 -0.000000208 0.000000705 -0.000004424 38 1 -0.000000290 0.000001761 0.000001891 39 1 -0.000000575 0.000003365 0.000000789 40 1 0.000000187 -0.000001155 -0.000000191 41 1 -0.000000716 0.000004201 0.000000936 42 1 0.000000570 -0.000002828 0.000003726 43 1 0.000000711 -0.000004321 -0.000002306 44 1 -0.000000148 0.000001653 0.000006531 45 1 0.000000476 -0.000003036 -0.000002604 46 1 -0.000000284 0.000001623 -0.000000457 47 1 0.000000301 -0.000001797 -0.000002113 48 1 -0.000000489 0.000002912 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006531 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000057 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 123 124 125 127 137 DE= -3.18D-12 DEPred=-1.43D-11 R= 2.23D-01 Trust test= 2.23D-01 RLast= 2.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00294 0.00344 0.00487 0.00502 0.00571 Eigenvalues --- 0.00782 0.00984 0.01201 0.01460 0.01500 Eigenvalues --- 0.01700 0.01853 0.01917 0.02077 0.02102 Eigenvalues --- 0.02151 0.02165 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02225 0.02243 0.02254 Eigenvalues --- 0.02264 0.02278 0.02287 0.02321 0.02475 Eigenvalues --- 0.02514 0.02591 0.02782 0.03634 0.03961 Eigenvalues --- 0.05015 0.05157 0.05290 0.05510 0.05616 Eigenvalues --- 0.05697 0.05984 0.06385 0.06537 0.06920 Eigenvalues --- 0.08030 0.08295 0.08430 0.09325 0.12304 Eigenvalues --- 0.14627 0.15160 0.15506 0.15904 0.15973 Eigenvalues --- 0.15996 0.16001 0.16007 0.16009 0.16012 Eigenvalues --- 0.16041 0.16108 0.16182 0.16471 0.17038 Eigenvalues --- 0.17352 0.19429 0.21855 0.22135 0.22274 Eigenvalues --- 0.22859 0.23157 0.23296 0.24056 0.24097 Eigenvalues --- 0.24684 0.24705 0.24889 0.24921 0.25058 Eigenvalues --- 0.25504 0.25886 0.26320 0.26978 0.27545 Eigenvalues --- 0.28779 0.29448 0.30026 0.31347 0.31852 Eigenvalues --- 0.32721 0.33297 0.33761 0.34507 0.34524 Eigenvalues --- 0.34598 0.34687 0.34873 0.34997 0.35208 Eigenvalues --- 0.35465 0.35491 0.35578 0.35615 0.35665 Eigenvalues --- 0.35739 0.35792 0.36060 0.36072 0.36577 Eigenvalues --- 0.37052 0.40673 0.41619 0.42379 0.42693 Eigenvalues --- 0.42962 0.43696 0.44333 0.46084 0.46560 Eigenvalues --- 0.46744 0.46975 0.47636 0.47863 0.48002 Eigenvalues --- 0.48288 0.49269 0.50016 0.50475 0.52249 Eigenvalues --- 0.52544 0.53723 0.55673 0.56511 0.61329 Eigenvalues --- 0.63936 0.66459 1.31810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-4.54007668D-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= 2.94028316D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001815 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 -0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96069 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.532777D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763094 -1.701423 2.596211 2 9 0 -3.549696 -0.999429 1.766633 3 9 0 -6.991875 -0.956877 -1.398872 4 8 0 -0.814832 0.236328 -1.265765 5 7 0 -2.119050 2.019093 0.700585 6 7 0 1.555736 -1.052740 0.249911 7 7 0 -1.848852 2.725705 -0.421710 8 7 0 -3.658635 3.572115 0.623469 9 7 0 8.633005 0.990629 -1.670365 10 6 0 -1.514117 -0.222437 -0.134668 11 6 0 -0.878728 -1.580940 0.288763 12 6 0 -1.367045 0.817484 1.003894 13 6 0 -2.998751 -0.433057 -0.467699 14 6 0 -0.818896 -2.561911 -0.886638 15 6 0 0.489461 -1.408492 0.897812 16 6 0 -3.943046 -0.805907 0.487398 17 6 0 -3.470900 -0.247735 -1.767057 18 6 0 2.658963 -0.984291 1.074907 19 6 0 -5.286150 -0.988206 0.208260 20 6 0 -4.810066 -0.420036 -2.100274 21 6 0 -3.203629 2.529741 1.300465 22 6 0 2.417498 -1.300417 2.383294 23 6 0 -5.695414 -0.787367 -1.100585 24 6 0 3.954000 -0.573949 0.498518 25 6 0 -2.799187 3.644533 -0.422047 26 6 0 5.152192 -0.726465 1.207426 27 6 0 3.990397 -0.016996 -0.785715 28 6 0 6.357599 -0.323697 0.655664 29 6 0 5.190412 0.387272 -1.349038 30 6 0 6.379634 0.236300 -0.627163 31 6 0 7.625817 0.653194 -1.204225 32 1 0 -1.530259 -1.997722 1.061592 33 1 0 -0.312874 1.081545 1.107272 34 1 0 -1.734988 0.429373 1.952525 35 1 0 -0.160210 -2.178886 -1.666832 36 1 0 -1.815023 -2.714671 -1.308648 37 1 0 -0.436368 -3.527143 -0.546783 38 1 0 -1.012605 1.183156 -1.366221 39 1 0 -2.758064 0.032911 -2.532525 40 1 0 -5.983068 -1.274492 0.985449 41 1 0 -5.163976 -0.273741 -3.113429 42 1 0 -3.612951 2.120628 2.212706 43 1 0 3.102399 -1.307216 3.218168 44 1 0 -2.866852 4.390497 -1.200663 45 1 0 5.152723 -1.174099 2.194973 46 1 0 3.064096 0.097065 -1.336030 47 1 0 7.280621 -0.446572 1.210559 48 1 0 5.210058 0.820162 -2.342727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447601 0.000000 3 F 8.755260 4.676626 0.000000 4 O 4.599956 4.266382 6.292639 0.000000 5 N 5.073696 3.506377 6.083464 2.957324 0.000000 6 N 2.560116 5.326230 8.705706 3.094926 4.810750 7 N 5.960669 4.643096 6.400543 2.824645 1.353460 8 N 7.159162 4.713566 5.975962 4.773247 2.188183 9 N 9.348065 12.813723 15.748122 9.486533 11.058292 10 C 3.851077 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107464 6.372451 2.392301 3.829913 12 C 3.663039 2.940563 6.368701 2.407079 1.449611 13 C 5.014756 2.369928 4.133582 2.419605 2.855135 14 C 3.920890 4.115637 6.398764 2.823809 5.019490 15 C 1.745063 4.151744 7.838948 3.014578 4.311794 16 C 5.234195 1.352264 3.588337 3.734375 3.369426 17 C 6.251242 3.613616 3.610499 2.745962 3.613206 18 C 2.534357 6.247092 9.962881 4.363016 5.655956 19 C 6.542503 2.333222 2.343790 4.864660 4.395083 20 C 7.399935 4.108187 2.353817 4.133898 4.586472 21 C 5.942777 3.576606 5.813237 4.189466 1.340495 22 C 1.715573 6.006519 10.146876 5.111279 5.867787 23 C 7.497608 3.587480 1.341089 4.989520 4.889868 24 C 3.981632 7.621982 11.115705 5.148884 6.606560 25 C 7.097815 5.188445 6.301253 4.033036 2.089245 26 C 4.705682 8.724109 12.422731 6.530622 7.788834 27 C 4.968923 8.020764 11.039458 4.835789 6.609092 28 C 6.079666 9.992265 13.521482 7.446428 8.794559 29 C 6.287192 9.381889 12.256318 6.007718 7.764795 30 C 6.759470 10.288289 13.446801 7.222753 8.784584 31 C 8.190513 11.681150 14.707383 8.451161 10.022795 32 H 2.775305 2.360466 6.080007 3.304452 4.075758 33 H 3.334600 3.904130 7.419230 2.568590 2.075250 34 H 3.345898 2.317152 6.386580 3.352811 2.059628 35 H 4.387938 4.966731 6.945268 2.534294 5.202379 36 H 4.787618 3.925367 5.467886 3.116186 5.151502 37 H 3.827581 4.629692 7.092742 3.850180 5.928581 38 H 5.212943 4.584244 6.350786 0.972465 2.488916 39 H 6.458359 4.491678 4.493329 2.328563 3.847890 40 H 6.948923 2.570449 2.608363 5.836197 5.085221 41 H 8.352749 5.191101 2.597613 4.752797 5.392157 42 H 5.822793 3.152417 5.825089 4.845597 2.128041 43 H 2.452463 6.815574 11.105591 6.150844 6.683269 44 H 8.043895 6.190511 6.756442 4.633804 3.130097 45 H 4.439358 8.714705 12.667050 7.041145 8.081358 46 H 4.898132 7.387223 10.111246 3.882064 5.891265 47 H 6.780327 10.858667 14.518046 8.493227 9.731053 48 H 7.108234 9.845356 12.366725 6.148171 8.025896 6 7 8 9 10 6 N 0.000000 7 N 5.130199 0.000000 8 N 6.979863 2.254800 0.000000 9 N 7.612526 10.697614 12.767543 0.000000 10 C 3.203327 2.980937 4.424065 10.334117 0.000000 11 C 2.491409 4.471365 5.864631 10.046104 1.558379 12 C 3.550897 2.430184 3.603346 10.352904 1.548996 13 C 4.652131 3.361869 4.203272 11.780112 1.536037 14 C 3.034506 5.407019 6.926097 10.127843 2.553807 15 C 1.297411 4.929547 6.487558 8.869533 2.546972 16 C 5.509440 4.205284 4.389360 12.885672 2.574316 17 C 5.475698 3.644495 4.510112 12.167473 2.548398 18 C 1.379280 6.026966 7.802350 6.864838 4.411132 19 C 6.842317 5.099512 4.859808 14.184072 3.864225 20 C 6.815212 4.634874 4.968083 13.523718 3.842647 21 C 6.048916 2.199934 1.323593 12.300431 3.533913 22 C 2.314152 6.502265 7.984857 7.766182 4.791635 23 C 7.380612 5.253436 5.111352 14.449550 4.328439 24 C 2.458194 6.738518 8.669352 5.389345 5.515867 25 C 6.440594 1.321886 1.355359 11.802395 4.085027 26 C 3.736012 7.974094 9.820869 4.831786 6.818720 27 C 2.841278 6.461558 8.565933 4.832362 5.546688 28 C 4.873810 8.820738 10.747247 3.509321 7.911940 29 C 4.223878 7.475255 9.609352 3.509806 6.840844 30 C 5.069603 8.599264 10.651694 2.595181 7.922393 31 C 6.470750 9.730210 11.798280 1.159990 9.243867 32 H 3.327940 4.961094 5.978714 10.940099 2.140779 33 H 2.963434 2.720345 4.198943 9.367619 2.164664 34 H 3.990540 3.305011 3.917095 10.997073 2.197729 35 H 2.808306 5.334497 7.110448 9.347003 2.829891 36 H 4.068555 5.512304 6.830495 11.091500 2.771282 37 H 3.275037 6.411619 7.883651 10.194421 3.500351 38 H 3.769282 1.992704 4.082581 9.652324 1.934924 39 H 5.246852 3.540247 4.826727 11.463725 2.713360 40 H 7.577846 5.922281 5.387357 15.027099 4.725781 41 H 7.554695 5.218436 5.569656 13.929743 4.711382 42 H 6.374806 3.227741 2.152807 12.896456 3.924949 43 H 3.356706 7.350377 8.732234 7.730812 5.807794 44 H 7.161863 2.101101 2.150378 12.001101 4.923962 45 H 4.091003 8.430750 10.130952 5.633760 7.125983 46 H 2.472329 5.646485 7.817335 5.650042 4.743985 47 H 5.836488 9.801781 11.668840 3.492022 8.899848 48 H 4.856295 7.559736 9.748090 3.492520 7.153815 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528222 0.000000 14 C 1.532140 3.910868 3.075598 0.000000 15 C 1.507521 2.900489 3.870882 2.495283 0.000000 16 C 3.167046 3.088357 1.393887 3.838208 4.492068 17 C 3.566958 3.638553 1.394847 3.628178 4.912570 18 C 3.672774 4.411368 5.890095 4.293257 2.217667 19 C 4.447829 4.387817 2.448940 4.861245 5.831793 20 C 4.744536 4.798095 2.438510 4.689347 6.168513 21 C 4.829742 2.528403 3.456378 6.032851 5.413938 22 C 3.915464 4.550935 6.181928 4.770542 2.436321 23 C 5.075481 5.073377 2.792502 5.193766 6.529324 24 C 4.940980 5.523134 7.020981 5.352681 3.585935 25 C 5.612396 3.475133 4.082725 6.531259 6.171734 26 C 6.160037 6.702660 8.326465 6.588465 4.722508 27 C 5.225782 5.709749 7.008740 5.442066 4.126387 28 C 7.353890 7.816245 9.424182 7.674007 5.972475 29 C 6.587162 6.980087 8.277203 6.709939 5.511083 30 C 7.538242 7.937831 9.403594 7.727623 6.302779 31 C 8.918949 9.261444 10.705319 9.041623 7.719889 32 H 1.093373 2.820524 2.635029 2.149406 2.110281 33 H 2.842354 1.091646 3.462440 4.184078 2.624481 34 H 2.746387 1.088997 2.863279 4.224672 3.072188 35 H 2.167523 4.191355 3.541632 1.090540 2.755536 36 H 2.171109 4.245545 2.704473 1.092564 3.447494 37 H 2.163682 4.706011 4.018138 1.092475 2.726297 38 H 3.224457 2.424209 2.713718 3.780615 3.754822 39 H 3.754475 3.880302 2.130390 3.633513 4.938752 40 H 5.160773 5.067975 3.424295 5.641882 6.474509 41 H 5.625569 5.706120 3.422494 5.392034 7.024177 42 H 4.987899 2.864176 3.752748 6.272069 5.568969 43 H 4.950324 5.421557 7.181491 5.813798 3.495962 44 H 6.467541 4.458241 4.880707 7.254565 7.021162 45 H 6.338576 6.920436 8.607293 6.861675 4.845985 46 H 4.582741 5.062535 6.147613 4.727551 3.726325 47 H 8.289238 8.742006 10.415480 8.629894 6.866072 48 H 7.054313 7.379577 8.512980 7.064482 6.144268 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630499 6.796653 0.000000 19 C 1.383863 2.783039 7.992241 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512031 4.146745 6.838807 4.231519 4.779838 22 C 6.655485 7.280576 1.367523 8.010895 8.550739 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900460 7.769710 1.475712 9.253985 9.142552 25 C 4.684220 4.172528 7.311517 5.295710 4.835370 26 C 9.124040 9.134246 2.510025 10.489320 10.501493 27 C 8.073582 7.529092 2.484006 9.380062 8.907225 28 C 10.313299 10.122981 3.780484 11.671274 11.503096 29 C 9.392350 8.694614 3.763632 10.680612 10.061097 30 C 10.434854 9.928075 4.269693 11.759586 11.305319 31 C 11.782579 11.147447 5.704861 13.092296 12.514228 32 H 2.751666 3.850948 4.310081 3.981710 4.821164 33 H 4.138221 4.472346 3.619466 5.461279 5.724320 34 H 2.923702 4.160187 4.698453 4.202706 5.157788 35 H 4.564606 3.834066 4.109979 5.586497 4.990249 36 H 3.376040 3.006301 5.356501 4.162981 3.855166 37 H 4.557570 4.631627 4.321695 5.526000 5.585399 38 H 3.997470 2.872514 4.912977 5.045493 4.186857 39 H 3.350781 1.082977 6.587294 3.865981 2.145394 40 H 2.151584 3.865424 8.647365 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413248 4.633339 7.090275 4.059834 5.146830 43 H 7.572761 8.317646 2.212348 8.917907 9.574968 44 H 5.568695 4.711567 8.037487 6.063705 5.265606 45 H 9.261986 9.535340 2.740331 10.627871 10.875427 46 H 7.296595 6.558266 2.673215 8.560915 7.928045 47 H 11.252679 11.157999 4.654811 12.618308 12.535830 48 H 9.717666 8.765320 4.630805 10.952082 10.099493 21 22 23 24 25 21 C 0.000000 22 C 6.887648 0.000000 23 C 4.793458 8.844205 0.000000 24 C 7.842682 2.537908 9.783346 0.000000 25 C 2.091263 7.715975 5.337628 8.015520 0.000000 26 C 8.968349 3.031607 11.090589 1.400527 9.218744 27 C 7.911512 3.763482 9.721499 1.400276 7.722532 28 C 9.998748 4.411699 12.189115 2.421695 10.037681 29 C 9.059248 4.946479 10.951836 2.422008 8.677716 30 C 10.040645 5.207963 12.127605 2.794165 9.793309 31 C 11.272613 6.619176 13.399296 4.229356 10.873851 32 H 4.832716 4.221127 4.846492 5.693969 5.970461 33 H 3.238991 3.841472 6.110581 4.617083 3.884518 34 H 2.644548 4.518946 5.146543 5.956960 4.136226 35 H 6.343375 4.880554 5.735454 4.918464 6.513516 36 H 6.019929 5.791786 4.337652 6.413281 6.495700 37 H 6.910564 4.657060 5.955722 5.393453 7.551914 38 H 3.704739 5.656201 5.087458 5.588545 3.184606 39 H 4.596139 7.261507 3.369174 7.389675 4.183255 40 H 4.721938 8.516111 2.161383 9.973624 6.026188 41 H 5.584346 9.420550 2.144243 9.811920 5.309296 42 H 1.080325 6.935341 4.875550 8.213278 3.150623 43 H 7.626651 1.079884 9.814447 2.942687 8.520546 44 H 3.135518 8.553105 5.900936 8.605636 1.080409 45 H 9.184073 2.744609 11.344264 2.162193 9.659238 46 H 7.221731 4.025472 8.807194 2.146568 6.913609 47 H 10.898900 5.074872 13.184650 3.404355 11.000231 48 H 9.326609 5.884771 11.093078 3.404982 8.707128 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803860 6.149265 8.073750 7.527732 8.391017 33 H 5.757245 4.827870 6.831827 6.066435 6.965082 34 H 7.023132 6.362172 8.230366 7.672239 8.516992 35 H 6.212286 4.762108 7.163627 5.942669 7.048660 36 H 7.669790 6.422913 8.738823 7.661580 8.736422 37 H 6.492538 5.654596 7.606966 6.901225 7.786389 38 H 6.948024 5.177584 7.789642 6.253890 7.489188 39 H 8.782712 6.971051 9.663696 8.043910 9.336450 40 H 11.150947 10.207268 12.381633 11.535074 12.558639 41 H 11.193662 9.449164 12.122510 10.524417 11.819331 42 H 9.270612 8.448128 10.383206 9.653483 10.557808 43 H 2.929507 4.299336 4.257942 5.300043 5.282924 44 H 9.812607 8.162110 10.524262 8.998185 10.153018 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279451 3.311495 0.000000 34 H 9.881287 2.593543 1.778255 0.000000 35 H 8.298006 3.058455 4.283616 4.731034 0.000000 36 H 10.024115 2.492618 4.743878 4.530636 1.775885 37 H 9.105288 2.474387 4.898076 4.856641 1.774421 38 H 8.656179 4.034877 2.572570 3.479095 3.481418 39 H 10.486854 4.306814 4.508515 4.617308 3.519988 40 H 13.918060 4.511803 6.141405 4.678095 6.462058 41 H 12.964685 5.797138 6.571476 6.157614 5.546160 42 H 11.838018 4.756414 3.632105 2.540626 6.742259 43 H 6.622846 5.156466 4.671846 5.293194 5.938657 44 H 11.138382 6.907505 4.774781 5.187891 7.120394 45 H 4.583639 6.828261 6.011969 7.076048 6.644576 46 H 4.597385 5.589707 4.282855 5.827198 3.960497 47 H 2.675786 8.947618 7.746417 9.088399 8.163716 48 H 2.675810 8.059884 6.517176 8.175302 6.187964 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979981 4.815646 0.000000 39 H 3.152207 4.691207 2.393733 0.000000 40 H 4.970875 6.179648 6.022947 4.948343 0.000000 41 H 4.520051 6.286698 4.733832 2.493972 4.298048 42 H 6.246006 7.042923 4.522099 5.254200 4.318617 43 H 6.830376 5.623682 6.644685 8.319341 9.355844 44 H 7.183413 8.308058 3.708461 4.557878 6.825099 45 H 7.949730 6.655221 7.500001 9.294442 11.201735 46 H 5.631378 5.100102 4.219004 5.944179 9.440424 47 H 9.706772 8.492943 8.835915 10.724541 13.291410 48 H 7.931969 7.348918 6.309267 8.009166 11.863827 41 42 43 44 45 41 H 0.000000 42 H 6.042052 0.000000 43 H 10.463754 7.606378 0.000000 44 H 5.539906 4.166541 9.360660 0.000000 45 H 11.637184 9.364431 2.295316 10.334827 0.000000 46 H 8.426020 7.827598 4.765941 7.323116 4.294904 47 H 13.175535 11.236757 4.714737 11.497063 2.454856 48 H 10.459980 10.014423 6.315974 8.904385 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833758 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9421025940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8999853047 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 2933. 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 4.88D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1330 231. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000629 -0.000003521 -0.000002284 2 9 0.000000401 -0.000002271 -0.000000353 3 9 -0.000000315 0.000001989 0.000000451 4 8 -0.000000162 0.000001611 0.000000625 5 7 0.000000144 -0.000000809 0.000003157 6 7 0.000000354 -0.000000256 -0.000001852 7 7 0.000000354 0.000000772 0.000004073 8 7 0.000000403 -0.000000999 0.000005772 9 7 0.000000108 0.000002022 -0.000000767 10 6 0.000000085 0.000000154 0.000000111 11 6 0.000000002 -0.000000296 -0.000001744 12 6 0.000000296 -0.000001385 0.000001471 13 6 -0.000000124 0.000000658 0.000000334 14 6 -0.000000246 0.000001094 -0.000003106 15 6 -0.000000198 -0.000001317 -0.000001593 16 6 -0.000000003 -0.000000612 0.000000005 17 6 -0.000000547 0.000002407 0.000000449 18 6 0.000000324 -0.000001594 -0.000001560 19 6 0.000000004 -0.000000182 0.000000013 20 6 -0.000000490 0.000002852 0.000000705 21 6 0.000000139 -0.000001247 0.000004093 22 6 0.000000470 -0.000003153 -0.000002293 23 6 -0.000000234 0.000001576 0.000000356 24 6 0.000000075 -0.000000813 -0.000001493 25 6 -0.000000253 0.000000393 0.000005654 26 6 0.000000267 -0.000001713 -0.000002052 27 6 -0.000000117 0.000000906 -0.000000851 28 6 0.000000160 -0.000001031 -0.000001943 29 6 -0.000000138 0.000001624 -0.000000467 30 6 -0.000000142 0.000000581 -0.000001018 31 6 -0.000000886 0.000001179 -0.000000466 32 1 0.000000181 -0.000001424 -0.000002167 33 1 0.000000282 -0.000001390 0.000001583 34 1 0.000000446 -0.000002605 0.000001089 35 1 -0.000000446 0.000002153 -0.000002689 36 1 -0.000000360 0.000001727 -0.000003037 37 1 -0.000000219 0.000000684 -0.000004411 38 1 -0.000000268 0.000001866 0.000001929 39 1 -0.000000558 0.000003383 0.000000793 40 1 0.000000224 -0.000001176 -0.000000194 41 1 -0.000000698 0.000004199 0.000000945 42 1 0.000000572 -0.000002854 0.000003701 43 1 0.000000680 -0.000004370 -0.000002342 44 1 -0.000000129 0.000001580 0.000006549 45 1 0.000000486 -0.000003101 -0.000002603 46 1 -0.000000308 0.000001677 -0.000000450 47 1 0.000000268 -0.000001877 -0.000002156 48 1 -0.000000513 0.000002911 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006549 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 0.000000510 RMS 0.000000101 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 123 124 125 127 138 DE= -1.59D-11 DEPred=-7.53D-12 R= 2.11D+00 Trust test= 2.11D+00 RLast= 3.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00275 0.00333 0.00501 0.00504 0.00585 Eigenvalues --- 0.00794 0.00986 0.01202 0.01479 0.01504 Eigenvalues --- 0.01699 0.01857 0.01931 0.02079 0.02102 Eigenvalues --- 0.02151 0.02165 0.02180 0.02197 0.02205 Eigenvalues --- 0.02213 0.02220 0.02227 0.02246 0.02253 Eigenvalues --- 0.02264 0.02278 0.02287 0.02321 0.02475 Eigenvalues --- 0.02514 0.02623 0.02806 0.03638 0.03962 Eigenvalues --- 0.05021 0.05163 0.05281 0.05509 0.05616 Eigenvalues --- 0.05697 0.05985 0.06397 0.06538 0.06931 Eigenvalues --- 0.08038 0.08300 0.08430 0.09325 0.12309 Eigenvalues --- 0.14629 0.15160 0.15510 0.15905 0.15973 Eigenvalues --- 0.15996 0.16002 0.16007 0.16009 0.16012 Eigenvalues --- 0.16041 0.16108 0.16181 0.16472 0.17028 Eigenvalues --- 0.17349 0.19432 0.21833 0.22126 0.22268 Eigenvalues --- 0.22859 0.23162 0.23293 0.24053 0.24098 Eigenvalues --- 0.24704 0.24709 0.24889 0.24928 0.25054 Eigenvalues --- 0.25505 0.25886 0.26321 0.26982 0.27547 Eigenvalues --- 0.28779 0.29450 0.30034 0.31354 0.31849 Eigenvalues --- 0.32721 0.33293 0.33752 0.34507 0.34524 Eigenvalues --- 0.34598 0.34685 0.34873 0.34986 0.35204 Eigenvalues --- 0.35464 0.35491 0.35578 0.35616 0.35666 Eigenvalues --- 0.35739 0.35792 0.36060 0.36071 0.36561 Eigenvalues --- 0.37057 0.40669 0.41618 0.42394 0.42698 Eigenvalues --- 0.42962 0.43703 0.44335 0.46083 0.46558 Eigenvalues --- 0.46739 0.46975 0.47637 0.47860 0.47997 Eigenvalues --- 0.48270 0.49273 0.50016 0.50457 0.52244 Eigenvalues --- 0.52534 0.53724 0.55673 0.56515 0.61321 Eigenvalues --- 0.63931 0.66276 1.31841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.63367729D-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= 2.75095458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003701 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 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0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 -0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11917 0.00000 0.00000 0.00000 0.00000 -3.11916 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13695 0.00000 0.00000 -0.00000 -0.00000 3.13695 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.12347 -0.00000 0.00000 -0.00000 -0.00000 3.12347 D112 -0.01142 -0.00000 0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 0.00000 0.00000 0.00000 0.00000 3.14002 D116 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.278630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763102 -1.701423 2.596215 2 9 0 -3.549689 -0.999422 1.766638 3 9 0 -6.991871 -0.956913 -1.398865 4 8 0 -0.814834 0.236339 -1.265768 5 7 0 -2.119066 2.019108 0.700571 6 7 0 1.555739 -1.052716 0.249919 7 7 0 -1.848873 2.725716 -0.421728 8 7 0 -3.658669 3.572111 0.623442 9 7 0 8.633021 0.990596 -1.670366 10 6 0 -1.514117 -0.222423 -0.134668 11 6 0 -0.878724 -1.580922 0.288771 12 6 0 -1.367051 0.817506 1.003887 13 6 0 -2.998751 -0.433053 -0.467697 14 6 0 -0.818889 -2.561901 -0.886625 15 6 0 0.489465 -1.408472 0.897820 16 6 0 -3.943042 -0.805909 0.487403 17 6 0 -3.470903 -0.247739 -1.767055 18 6 0 2.658969 -0.984283 1.074912 19 6 0 -5.286145 -0.988221 0.208267 20 6 0 -4.810068 -0.420054 -2.100270 21 6 0 -3.203651 2.529748 1.300446 22 6 0 2.417507 -1.300423 2.383296 23 6 0 -5.695411 -0.787390 -1.100579 24 6 0 3.954007 -0.573946 0.498522 25 6 0 -2.799222 3.644529 -0.422074 26 6 0 5.152206 -0.726526 1.207405 27 6 0 3.990399 -0.016936 -0.785686 28 6 0 6.357615 -0.323767 0.655641 29 6 0 5.190416 0.387326 -1.349009 30 6 0 6.379645 0.236288 -0.627159 31 6 0 7.625830 0.653171 -1.204224 32 1 0 -1.530256 -1.997702 1.061600 33 1 0 -0.312882 1.081577 1.107262 34 1 0 -1.734991 0.429397 1.952520 35 1 0 -0.160201 -2.178879 -1.666819 36 1 0 -1.815014 -2.714665 -1.308636 37 1 0 -0.436360 -3.527129 -0.546762 38 1 0 -1.012611 1.183165 -1.366229 39 1 0 -2.758069 0.032909 -2.532524 40 1 0 -5.983059 -1.274510 0.985457 41 1 0 -5.163980 -0.273765 -3.113425 42 1 0 -3.612969 2.120637 2.212691 43 1 0 3.102411 -1.307234 3.218167 44 1 0 -2.866896 4.390486 -1.200696 45 1 0 5.152740 -1.174208 2.194931 46 1 0 3.064092 0.097175 -1.335981 47 1 0 7.280643 -0.446695 1.210515 48 1 0 5.210057 0.820261 -2.342679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755259 4.676626 0.000000 4 O 4.599969 4.266383 6.292642 0.000000 5 N 5.073728 3.506381 6.083465 2.957325 0.000000 6 N 2.560117 5.326225 8.705705 3.094929 4.810757 7 N 5.960701 4.643100 6.400545 2.824648 1.353460 8 N 7.159194 4.713565 5.975953 4.773247 2.188183 9 N 9.348064 12.813727 15.748135 9.486547 11.058325 10 C 3.851089 2.891755 5.669520 1.406714 2.467397 11 C 2.834504 3.107457 6.372446 2.392301 3.829914 12 C 3.663068 2.940566 6.368703 2.407079 1.449612 13 C 5.014764 2.369929 4.133582 2.419607 2.855134 14 C 3.920879 4.115631 6.398756 2.823811 5.019491 15 C 1.745062 4.151738 7.838944 3.014583 4.311803 16 C 5.234198 1.352264 3.588337 3.734377 3.369428 17 C 6.251249 3.613616 3.610499 2.745965 3.613203 18 C 2.534356 6.247092 9.962882 4.363027 5.655980 19 C 6.542502 2.333222 2.343790 4.864662 4.395085 20 C 7.399939 4.108187 2.353816 4.133901 4.586470 21 C 5.942808 3.576608 5.813234 4.189466 1.340496 22 C 1.715573 6.006521 10.146878 5.111295 5.867823 23 C 7.497609 3.587481 1.341089 4.989523 4.889868 24 C 3.981632 7.621982 11.115709 5.148896 6.606586 25 C 7.097847 5.188444 6.301245 4.033036 2.089244 26 C 4.705682 8.724116 12.422734 6.530640 7.788889 27 C 4.968922 8.020758 11.039465 4.835793 6.609084 28 C 6.079666 9.992272 13.521488 7.446446 8.794613 29 C 6.287190 9.381885 12.256328 6.007725 7.764794 30 C 6.759469 10.288291 13.446810 7.222766 8.784612 31 C 8.190511 11.681152 14.707394 8.451175 10.022825 32 H 2.775304 2.360456 6.079997 3.304452 4.075758 33 H 3.334638 3.904133 7.419232 2.568590 2.075250 34 H 3.345924 2.317155 6.386581 3.352810 2.059629 35 H 4.387928 4.966727 6.945265 2.534298 5.202382 36 H 4.787609 3.925362 5.467877 3.116186 5.151501 37 H 3.827560 4.629680 7.092729 3.850182 5.928582 38 H 5.212961 4.584247 6.350791 0.972465 2.488917 39 H 6.458368 4.491678 4.493329 2.328566 3.847884 40 H 6.948920 2.570448 2.608363 5.836199 5.085225 41 H 8.352753 5.191101 2.597613 4.752800 5.392154 42 H 5.822820 3.152418 5.825086 4.845597 2.128041 43 H 2.452464 6.815580 11.105595 6.150862 6.683312 44 H 8.043928 6.190509 6.756432 4.633803 3.130096 45 H 4.439358 8.714715 12.667050 7.041166 8.081432 46 H 4.898130 7.387211 10.111254 3.882057 5.891223 47 H 6.780328 10.858678 14.518052 8.493248 9.731123 48 H 7.108233 9.845349 12.366737 6.148172 8.025874 6 7 8 9 10 6 N 0.000000 7 N 5.130209 0.000000 8 N 6.979871 2.254801 0.000000 9 N 7.612525 10.697656 12.767592 0.000000 10 C 3.203328 2.980938 4.424062 10.334128 0.000000 11 C 2.491409 4.471367 5.864626 10.046104 1.558378 12 C 3.550901 2.430184 3.603346 10.352923 1.548996 13 C 4.652133 3.361868 4.203263 11.780124 1.536038 14 C 3.034506 5.407022 6.926092 10.127837 2.553808 15 C 1.297413 4.929558 6.487565 8.869533 2.546975 16 C 5.509438 4.205286 4.389354 12.885681 2.574316 17 C 5.475701 3.644492 4.510098 12.167490 2.548399 18 C 1.379280 6.026995 7.802378 6.864837 4.411141 19 C 6.842314 5.099515 4.859802 14.184081 3.864226 20 C 6.815214 4.634873 4.968069 13.523734 3.842647 21 C 6.048922 2.199934 1.323592 12.300469 3.533911 22 C 2.314152 6.502303 7.984897 7.766180 4.791648 23 C 7.380611 5.253437 5.111342 14.449563 4.328440 24 C 2.458193 6.738549 8.669384 5.389345 5.515876 25 C 6.440604 1.321886 1.355359 11.802448 4.085024 26 C 3.736008 7.974155 9.820937 4.831785 6.818735 27 C 2.841282 6.461556 8.565929 4.832362 5.546688 28 C 4.873807 8.820800 10.747318 3.509321 7.911955 29 C 4.223880 7.475260 9.609356 3.509806 6.840846 30 C 5.069602 8.599300 10.651735 2.595181 7.922402 31 C 6.470748 9.730249 11.798326 1.159990 9.243876 32 H 3.327940 4.961094 5.978707 10.940098 2.140778 33 H 2.963442 2.720344 4.198944 9.367640 2.164665 34 H 3.990540 3.305012 3.917096 10.997087 2.197728 35 H 2.808305 5.334503 7.110447 9.346996 2.829893 36 H 4.068556 5.512303 6.830486 11.091494 2.771282 37 H 3.275039 6.411622 7.883645 10.194410 3.500352 38 H 3.769287 1.992707 4.082582 9.652347 1.934924 39 H 5.246858 3.540241 4.826713 11.463744 2.713361 40 H 7.577842 5.922286 5.387354 15.027105 4.725781 41 H 7.554698 5.218433 5.569641 13.929762 4.711382 42 H 6.374809 3.227741 2.152806 12.896488 3.924947 43 H 3.356705 7.350424 8.732285 7.730810 5.807810 44 H 7.161874 2.101100 2.150378 12.001164 4.923958 45 H 4.090995 8.430830 10.131043 5.633760 7.126002 46 H 2.472339 5.646443 7.817291 5.650042 4.743975 47 H 5.836483 9.801861 11.668933 3.492020 8.899866 48 H 4.856300 7.559716 9.748069 3.492520 7.153812 11 12 13 14 15 11 C 0.000000 12 C 2.549963 0.000000 13 C 2.526729 2.528222 0.000000 14 C 1.532141 3.910870 3.075596 0.000000 15 C 1.507521 2.900496 3.870882 2.495281 0.000000 16 C 3.167041 3.088360 1.393887 3.838202 4.492064 17 C 3.566958 3.638552 1.394847 3.628178 4.912573 18 C 3.672774 4.411386 5.890102 4.293250 2.217667 19 C 4.447823 4.387819 2.448940 4.861237 5.831788 20 C 4.744533 4.798095 2.438510 4.689344 6.168513 21 C 4.829739 2.528403 3.456372 6.032849 5.413945 22 C 3.915464 4.550963 6.181937 4.770531 2.436321 23 C 5.075476 5.073379 2.792502 5.193759 6.529321 24 C 4.940980 5.523150 7.020989 5.352676 3.585935 25 C 5.612393 3.475132 4.082717 6.531256 6.171743 26 C 6.160032 6.702698 8.326476 6.588440 4.722505 27 C 5.225788 5.709740 7.008744 5.442084 4.126391 28 C 7.353886 7.816281 9.424194 7.673984 5.972472 29 C 6.587168 6.980082 8.277209 6.709954 5.511086 30 C 7.538242 7.937847 9.403604 7.727617 6.302779 31 C 8.918948 9.261461 10.705330 9.041617 7.719888 32 H 1.093373 2.820525 2.635025 2.149405 2.110281 33 H 2.842359 1.091646 3.462441 4.184084 2.624495 34 H 2.746386 1.088997 2.863278 4.224671 3.072191 35 H 2.167524 4.191358 3.541634 1.090540 2.755534 36 H 2.171111 4.245546 2.704471 1.092564 3.447493 37 H 2.163683 4.706012 4.018134 1.092475 2.726293 38 H 3.224458 2.424208 2.713720 3.780617 3.754828 39 H 3.754476 3.880300 2.130390 3.633516 4.938757 40 H 5.160765 5.067978 3.424295 5.641872 6.474503 41 H 5.625567 5.706119 3.422494 5.392033 7.024178 42 H 4.987896 2.864177 3.752743 6.272065 5.568973 43 H 4.950324 5.421591 7.181502 5.813786 3.495962 44 H 6.467538 4.458241 4.880698 7.254561 7.021171 45 H 6.338566 6.920490 8.607305 6.861634 4.845979 46 H 4.582753 5.062498 6.147612 4.727594 3.726332 47 H 8.289231 8.742054 10.415495 8.629861 6.866069 48 H 7.054322 7.379557 8.512984 7.064510 6.144272 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630501 6.796661 0.000000 19 C 1.383863 2.783040 7.992241 0.000000 20 C 2.756205 1.390714 8.135518 2.424625 0.000000 21 C 3.512029 4.146736 6.838830 4.231518 4.779830 22 C 6.655490 7.280586 1.367523 8.010897 8.550746 23 C 2.364916 2.384082 8.635230 1.385969 1.384973 24 C 7.900464 7.769720 1.475712 9.253987 9.142561 25 C 4.684215 4.172515 7.311548 5.295705 4.835357 26 C 9.124048 9.134257 2.510025 10.489324 10.501502 27 C 8.073581 7.529102 2.484006 9.380063 8.907236 28 C 10.313307 10.122994 3.780483 11.671280 11.503107 29 C 9.392352 8.694626 3.763632 10.680616 10.061110 30 C 10.434860 9.928089 4.269692 11.759592 11.305331 31 C 11.782585 11.147462 5.704860 13.092302 12.514242 32 H 2.751657 3.850944 4.310081 3.981700 4.821158 33 H 4.138223 4.472346 3.619492 5.461281 5.724320 34 H 2.923703 4.160185 4.698464 4.202708 5.157788 35 H 4.564604 3.834071 4.109972 5.586494 4.990251 36 H 3.376035 3.006299 5.356496 4.162974 3.855161 37 H 4.557560 4.631626 4.321684 5.525987 5.585394 38 H 3.997474 2.872517 4.912993 5.045498 4.186861 39 H 3.350781 1.082977 6.587304 3.865981 2.145394 40 H 2.151584 3.865424 8.647363 1.082440 3.409944 41 H 3.839248 2.163307 8.901996 3.399854 1.083114 42 H 3.413245 4.633332 7.090295 4.059831 5.146823 43 H 7.572768 8.317658 2.212348 8.917911 9.574977 44 H 5.568689 4.711552 8.037520 6.063698 5.265591 45 H 9.261995 9.535350 2.740330 10.627875 10.875432 46 H 7.296590 6.558274 2.673216 8.560914 7.928055 47 H 11.252690 11.158013 4.654810 12.618316 12.535840 48 H 9.717666 8.765332 4.630805 10.952086 10.099508 21 22 23 24 25 21 C 0.000000 22 C 6.887684 0.000000 23 C 4.793453 8.844209 0.000000 24 C 7.842708 2.537908 9.783351 0.000000 25 C 2.091262 7.716017 5.337620 8.015556 0.000000 26 C 8.968407 3.031609 11.090595 1.400527 9.218814 27 C 7.911505 3.763479 9.721505 1.400276 7.722532 28 C 9.998807 4.411700 12.189122 2.421695 10.037755 29 C 9.059247 4.946475 10.951845 2.422007 8.677724 30 C 10.040677 5.207961 12.127614 2.794165 9.793354 31 C 11.272647 6.619173 13.399307 4.229355 10.873900 32 H 4.832712 4.221126 4.846483 5.693969 5.970456 33 H 3.238992 3.841511 6.110583 4.617106 3.884519 34 H 2.644549 4.518969 5.146544 5.956971 4.136226 35 H 6.343377 4.880543 5.735453 4.918458 6.513518 36 H 6.019925 5.791777 4.337644 6.413276 6.495691 37 H 6.910560 4.657040 5.955712 5.393444 7.551910 38 H 3.704741 5.656223 5.087463 5.588562 3.184607 39 H 4.596130 7.261519 3.369174 7.389688 4.183240 40 H 4.721939 8.516110 2.161383 9.973624 6.026186 41 H 5.584338 9.420558 2.144243 9.811929 5.309282 42 H 1.080325 6.935373 4.875545 8.213299 3.150622 43 H 7.626697 1.079884 9.814453 2.942685 8.520598 44 H 3.135517 8.553149 5.900926 8.605675 1.080409 45 H 9.184153 2.744615 11.344267 2.162192 9.659329 46 H 7.221688 4.025466 8.807200 2.146568 6.913567 47 H 10.898978 5.074875 13.184658 3.404355 11.000325 48 H 9.326586 5.884767 11.093088 3.404981 8.707110 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719991 3.720293 2.453951 2.454155 1.435190 32 H 6.803855 6.149270 8.073745 7.527736 8.391016 33 H 5.757295 4.827858 6.831873 6.066427 6.965103 34 H 7.023164 6.362159 8.230396 7.672230 8.517004 35 H 6.212259 4.762129 7.163602 5.942686 7.048653 36 H 7.669766 6.422930 8.738801 7.661594 8.736416 37 H 6.492500 5.654620 7.606931 6.901244 7.786379 38 H 6.948056 5.177584 7.789675 6.253894 7.489209 39 H 8.782726 6.971065 9.663712 8.043925 9.336466 40 H 11.150949 10.207267 12.381637 11.535075 12.558642 41 H 11.193670 9.449178 12.122521 10.524434 11.819346 42 H 9.270665 8.448117 10.383259 9.653479 10.557834 43 H 2.929512 4.299329 4.257945 5.300037 5.282921 44 H 9.812684 8.162113 10.524342 8.998198 10.153070 45 H 1.084263 3.402115 2.131757 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797703 0.000000 33 H 8.279472 3.311502 0.000000 34 H 9.881299 2.593543 1.778255 0.000000 35 H 8.297999 3.058455 4.283621 4.731034 0.000000 36 H 10.024109 2.492618 4.743882 4.530636 1.775885 37 H 9.105277 2.474385 4.898083 4.856640 1.774421 38 H 8.656200 4.034876 2.572567 3.479094 3.481422 39 H 10.486871 4.306813 4.508513 4.617306 3.519996 40 H 13.918064 4.511791 6.141408 4.678097 6.462053 41 H 12.964702 5.797132 6.571476 6.157613 5.546163 42 H 11.838047 4.756409 3.632106 2.540627 6.742258 43 H 6.622843 5.156465 4.671891 5.293222 5.938644 44 H 11.138439 6.907499 4.774782 5.187891 7.120396 45 H 4.583638 6.828251 6.012039 7.076096 6.644533 46 H 4.597384 5.589717 4.282808 5.827161 3.960548 47 H 2.675784 8.947610 7.746477 9.088441 8.163680 48 H 2.675809 8.059892 6.517150 8.175280 6.187997 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979980 4.815648 0.000000 39 H 3.152208 4.691211 2.393733 0.000000 40 H 4.970866 6.179632 6.022952 4.948343 0.000000 41 H 4.520047 6.286694 4.733836 2.493972 4.298048 42 H 6.246001 7.042918 4.522100 5.254191 4.318617 43 H 6.830365 5.623658 6.644711 8.319355 9.355845 44 H 7.183403 8.308054 3.708461 4.557860 6.825095 45 H 7.949691 6.655160 7.500041 9.294453 11.201736 46 H 5.631418 5.100158 4.218981 5.944192 9.440421 47 H 9.706739 8.492893 8.835956 10.724556 13.291415 48 H 7.931997 7.348956 6.309259 8.009183 11.863828 41 42 43 44 45 41 H 0.000000 42 H 6.042045 0.000000 43 H 10.463763 7.606419 0.000000 44 H 5.539889 4.166539 9.360715 0.000000 45 H 11.637188 9.364506 2.295333 10.334924 0.000000 46 H 8.426035 7.827555 4.765931 7.323076 4.294904 47 H 13.175545 11.236830 4.714744 11.497165 2.454857 48 H 10.459999 10.014398 6.315965 8.904370 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303218 0.000000 Symmetry turned off 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 0.0627195 0.0596626 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9408188358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8987015522 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= 0.000001 -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 3.77D-15 for 3447. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3447. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3121 594. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003380 -0.000002327 2 9 0.000000385 -0.000002222 -0.000000434 3 9 -0.000000371 0.000002000 0.000000464 4 8 -0.000000482 0.000001804 0.000000556 5 7 0.000000481 -0.000001201 0.000003746 6 7 -0.000000717 -0.000000732 -0.000001223 7 7 -0.000000614 0.000000366 0.000004081 8 7 0.000000048 -0.000000333 0.000005307 9 7 -0.000001408 0.000001619 -0.000000052 10 6 -0.000000234 0.000000309 0.000000270 11 6 0.000000131 -0.000000738 -0.000001865 12 6 0.000000182 -0.000001274 0.000001560 13 6 -0.000000012 0.000000708 0.000000134 14 6 -0.000000342 0.000001285 -0.000002906 15 6 0.000000957 -0.000000852 -0.000002335 16 6 0.000000227 -0.000000514 -0.000000122 17 6 -0.000000184 0.000002369 0.000000702 18 6 0.000000041 -0.000001411 -0.000002144 19 6 0.000000007 -0.000000128 -0.000000082 20 6 -0.000000500 0.000002866 0.000000608 21 6 0.000000630 -0.000002426 0.000004306 22 6 0.000000527 -0.000003348 -0.000001775 23 6 -0.000000266 0.000001546 0.000000525 24 6 0.000000144 -0.000000744 -0.000001644 25 6 0.000000398 0.000001065 0.000005308 26 6 0.000000314 -0.000001912 -0.000001919 27 6 -0.000000277 0.000000924 -0.000000718 28 6 0.000000187 -0.000001099 -0.000001567 29 6 -0.000000426 0.000001578 -0.000000692 30 6 -0.000000081 0.000000660 -0.000001041 31 6 0.000001030 0.000001703 -0.000001356 32 1 0.000000213 -0.000001306 -0.000002116 33 1 0.000000318 -0.000001659 0.000001619 34 1 0.000000506 -0.000002426 0.000001093 35 1 -0.000000404 0.000002182 -0.000002753 36 1 -0.000000393 0.000001752 -0.000003041 37 1 -0.000000204 0.000000726 -0.000004424 38 1 -0.000000241 0.000001609 0.000001870 39 1 -0.000000606 0.000003370 0.000000805 40 1 0.000000171 -0.000001155 -0.000000199 41 1 -0.000000725 0.000004210 0.000000924 42 1 0.000000590 -0.000002862 0.000003773 43 1 0.000000753 -0.000004318 -0.000002254 44 1 -0.000000161 0.000001696 0.000006511 45 1 0.000000453 -0.000003000 -0.000002601 46 1 -0.000000300 0.000001581 -0.000000464 47 1 0.000000255 -0.000001756 -0.000002094 48 1 -0.000000501 0.000002867 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006511 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 0.000001211 RMS 0.000000166 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 123 124 125 127 139 DE= 5.78D-11 DEPred=-3.28D-11 R=-1.76D+00 Trust test=-1.76D+00 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00298 0.00350 0.00493 0.00502 0.00573 Eigenvalues --- 0.00781 0.00982 0.01200 0.01467 0.01501 Eigenvalues --- 0.01701 0.01854 0.01919 0.02078 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02205 Eigenvalues --- 0.02213 0.02222 0.02226 0.02244 0.02254 Eigenvalues --- 0.02264 0.02279 0.02287 0.02321 0.02476 Eigenvalues --- 0.02515 0.02594 0.02786 0.03637 0.03964 Eigenvalues --- 0.05013 0.05159 0.05301 0.05514 0.05616 Eigenvalues --- 0.05697 0.05980 0.06382 0.06537 0.06920 Eigenvalues --- 0.08040 0.08298 0.08430 0.09325 0.12303 Eigenvalues --- 0.14626 0.15161 0.15503 0.15904 0.15974 Eigenvalues --- 0.15996 0.16001 0.16007 0.16009 0.16012 Eigenvalues --- 0.16040 0.16109 0.16185 0.16472 0.17036 Eigenvalues --- 0.17376 0.19434 0.21872 0.22144 0.22288 Eigenvalues --- 0.22859 0.23159 0.23298 0.24061 0.24096 Eigenvalues --- 0.24680 0.24706 0.24891 0.24929 0.25063 Eigenvalues --- 0.25511 0.25887 0.26321 0.26985 0.27556 Eigenvalues --- 0.28779 0.29449 0.30028 0.31352 0.31855 Eigenvalues --- 0.32722 0.33294 0.33764 0.34507 0.34524 Eigenvalues --- 0.34598 0.34688 0.34874 0.34996 0.35213 Eigenvalues --- 0.35466 0.35491 0.35578 0.35616 0.35666 Eigenvalues --- 0.35739 0.35792 0.36060 0.36072 0.36581 Eigenvalues --- 0.37058 0.40678 0.41617 0.42369 0.42691 Eigenvalues --- 0.42963 0.43700 0.44333 0.46085 0.46548 Eigenvalues --- 0.46748 0.46984 0.47637 0.47864 0.47997 Eigenvalues --- 0.48297 0.49272 0.50012 0.50503 0.52256 Eigenvalues --- 0.52543 0.53733 0.55675 0.56517 0.61331 Eigenvalues --- 0.63955 0.66725 1.32077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.87330601D-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= 2.98194982D-03 Quartic linear search produced a step of -0.83750. Iteration 1 RMS(Cart)= 0.00004542 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 -0.00000 0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 -0.00000 -0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 -0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 -0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 -0.00000 0.00000 -0.00000 0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 -0.00000 0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 -0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 -0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 -0.00000 0.00000 2.71212 A1 1.56198 -0.00000 -0.00000 0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 -0.00000 -0.00000 0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 -0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 -0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 -0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 -0.00000 0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91076 0.00000 0.00000 -0.00000 0.00000 1.91077 A14 1.92110 0.00000 0.00000 -0.00000 0.00000 1.92110 A15 1.94509 0.00000 -0.00000 0.00000 -0.00000 1.94509 A16 1.96070 -0.00000 -0.00000 0.00000 -0.00000 1.96070 A17 1.85604 0.00000 -0.00000 0.00000 0.00000 1.85604 A18 1.92595 0.00000 0.00000 -0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 -0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 -0.00000 0.00000 1.89680 A23 1.87802 -0.00000 -0.00000 0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 -0.00000 0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 -0.00000 -0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 -0.00000 -0.00000 0.00000 0.00000 2.10705 A29 2.03143 0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 -0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91847 0.00000 0.00000 -0.00000 0.00000 1.91847 A33 1.90018 0.00000 -0.00000 0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 -0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 0.00000 0.00000 -0.00000 0.00000 1.89217 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 -0.00000 -0.00000 0.00000 -0.00000 2.11334 A38 2.18401 -0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 -0.00000 -0.00000 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2.11087 0.00000 -0.00000 -0.00000 -0.00000 2.11087 A59 2.25126 0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06825 -0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08399 0.00000 0.00000 -0.00000 0.00000 2.08399 A62 2.13095 -0.00000 -0.00000 0.00000 -0.00000 2.13095 A63 2.12093 -0.00000 0.00000 0.00000 0.00000 2.12093 A64 2.08475 -0.00000 -0.00000 0.00000 -0.00000 2.08475 A65 2.07750 0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00264 -0.00000 -0.00000 0.00000 -0.00000 2.00264 A67 2.12366 0.00000 0.00000 -0.00000 0.00000 2.12366 A68 2.15687 0.00000 0.00000 -0.00000 0.00000 2.15687 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A71 2.07408 0.00000 -0.00000 -0.00000 -0.00000 2.07407 A72 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A73 2.07771 -0.00000 -0.00000 0.00000 -0.00000 2.07771 A74 2.09798 0.00000 -0.00000 -0.00000 -0.00000 2.09798 A75 2.08853 -0.00000 0.00000 0.00000 0.00000 2.08853 A76 2.09904 -0.00000 -0.00000 -0.00000 -0.00000 2.09904 A77 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A78 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09502 -0.00000 -0.00000 0.00000 -0.00000 2.09502 A81 2.09729 -0.00000 -0.00000 -0.00000 -0.00000 2.09729 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09343 0.00000 0.00000 -0.00000 0.00000 2.09343 A84 3.14154 0.00000 0.00000 -0.00000 0.00000 3.14154 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 3.13897 0.00000 0.00001 -0.00001 0.00000 3.13897 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 -2.84307 0.00000 0.00000 0.00001 0.00001 -2.84307 D6 -0.75733 -0.00000 -0.00000 0.00001 0.00000 -0.75732 D7 1.35589 -0.00000 -0.00000 0.00001 0.00000 1.35589 D8 3.03742 0.00000 0.00001 -0.00001 0.00000 3.03742 D9 0.00984 0.00000 0.00000 -0.00000 0.00000 0.00984 D10 -1.02798 0.00000 0.00000 -0.00001 -0.00000 -1.02799 D11 1.05834 -0.00000 0.00000 -0.00001 -0.00001 1.05834 D12 3.12150 -0.00000 -0.00000 -0.00001 -0.00001 3.12149 D13 1.97329 0.00000 0.00000 -0.00001 -0.00001 1.97329 D14 -2.22357 -0.00000 0.00000 -0.00001 -0.00001 -2.22357 D15 -0.16041 -0.00000 0.00000 -0.00001 -0.00001 -0.16042 D16 -0.01601 -0.00000 -0.00000 -0.00000 -0.00000 -0.01601 D17 3.13210 -0.00000 -0.00000 0.00000 -0.00000 3.13210 D18 -3.02900 -0.00000 -0.00001 0.00000 -0.00000 -3.02900 D19 0.11911 -0.00000 -0.00000 0.00001 0.00000 0.11911 D20 -0.00636 -0.00000 -0.00000 0.00000 -0.00000 -0.00637 D21 -3.13801 -0.00000 -0.00001 0.00001 -0.00000 -3.13801 D22 0.00216 0.00000 0.00000 -0.00000 0.00000 0.00216 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 D25 3.13551 -0.00000 -0.00000 0.00000 -0.00000 3.13551 D26 0.01437 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13407 -0.00000 -0.00000 0.00000 -0.00000 -3.13407 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 -0.92100 -0.00000 -0.00000 -0.00001 -0.00001 -0.92101 D31 1.25064 0.00000 0.00000 -0.00001 -0.00001 1.25063 D32 -2.98689 -0.00000 -0.00000 -0.00001 -0.00001 -2.98689 D33 -2.99181 -0.00000 0.00000 -0.00001 -0.00001 -2.99182 D34 -0.82017 0.00000 0.00000 -0.00001 -0.00001 -0.82017 D35 1.22550 -0.00000 -0.00000 -0.00001 -0.00001 1.22549 D36 1.17502 -0.00000 -0.00000 -0.00001 -0.00001 1.17501 D37 -2.93652 0.00000 -0.00000 -0.00001 -0.00001 -2.93653 D38 -0.89086 -0.00000 -0.00000 -0.00001 -0.00001 -0.89087 D39 1.23023 -0.00000 -0.00000 -0.00000 -0.00000 1.23022 D40 -0.85392 -0.00000 -0.00000 -0.00000 -0.00000 -0.85392 D41 -2.96111 -0.00000 -0.00000 -0.00000 -0.00000 -2.96111 D42 -2.99817 -0.00000 -0.00000 -0.00000 -0.00001 -2.99817 D43 1.20087 -0.00000 -0.00000 -0.00000 -0.00001 1.20087 D44 -0.90632 -0.00000 -0.00000 -0.00000 -0.00001 -0.90632 D45 -0.88798 0.00000 -0.00000 -0.00000 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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 3.13449 D84 -0.00675 0.00000 0.00000 -0.00000 0.00000 -0.00675 D85 0.00302 -0.00000 -0.00000 0.00000 -0.00000 0.00302 D86 -3.12333 0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 0.00001 0.00000 3.13045 D88 0.00410 -0.00000 -0.00000 0.00000 -0.00000 0.00409 D89 -2.92629 -0.00000 -0.00004 -0.00002 -0.00005 -2.92635 D90 0.21692 -0.00000 -0.00003 -0.00002 -0.00005 0.21687 D91 0.22998 -0.00000 -0.00003 -0.00002 -0.00005 0.22992 D92 -2.90999 -0.00000 -0.00003 -0.00002 -0.00005 -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 -0.00121 -0.00000 0.00000 -0.00000 0.00000 -0.00121 D96 3.14072 -0.00000 -0.00000 0.00000 0.00000 3.14072 D97 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13966 D98 -0.00228 -0.00000 -0.00000 0.00000 0.00000 -0.00228 D99 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13064 0.00000 0.00000 -0.00000 0.00000 -3.13064 D102 0.02405 0.00000 0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11916 -0.00000 -0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 -0.00000 -0.00000 0.00000 0.00000 3.13281 D106 -0.00623 -0.00000 -0.00000 0.00000 -0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13695 D109 -0.00523 -0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12347 0.00000 0.00000 0.00000 0.00000 3.12347 D112 -0.01142 0.00000 0.00000 0.00000 0.00000 -0.01142 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 3.14002 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D116 0.00044 0.00000 -0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 -0.00000 0.00000 -0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 -0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 -0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.253192D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763100 -1.701394 2.596218 2 9 0 -3.549701 -0.999453 1.766625 3 9 0 -6.991863 -0.956909 -1.398898 4 8 0 -0.814832 0.236359 -1.265746 5 7 0 -2.119079 2.019101 0.700602 6 7 0 1.555742 -1.052721 0.249915 7 7 0 -1.848871 2.725725 -0.421683 8 7 0 -3.658683 3.572103 0.623472 9 7 0 8.633027 0.990560 -1.670393 10 6 0 -1.514120 -0.222420 -0.134657 11 6 0 -0.878722 -1.580920 0.288769 12 6 0 -1.367065 0.817496 1.003911 13 6 0 -2.998751 -0.433051 -0.467699 14 6 0 -0.818885 -2.561888 -0.886635 15 6 0 0.489467 -1.408467 0.897818 16 6 0 -3.943047 -0.805923 0.487390 17 6 0 -3.470895 -0.247720 -1.767057 18 6 0 2.658971 -0.984275 1.074909 19 6 0 -5.286147 -0.988235 0.208243 20 6 0 -4.810058 -0.420034 -2.100283 21 6 0 -3.203674 2.529730 1.300468 22 6 0 2.417505 -1.300396 2.383298 23 6 0 -5.695406 -0.787386 -1.100603 24 6 0 3.954010 -0.573947 0.498516 25 6 0 -2.799220 3.644538 -0.422031 26 6 0 5.152201 -0.726459 1.207427 27 6 0 3.990412 -0.017015 -0.785726 28 6 0 6.357611 -0.323709 0.655658 29 6 0 5.190430 0.387236 -1.349055 30 6 0 6.379651 0.236267 -0.627177 31 6 0 7.625836 0.653142 -1.204247 32 1 0 -1.530250 -1.997709 1.061597 33 1 0 -0.312898 1.081566 1.107299 34 1 0 -1.735013 0.429377 1.952537 35 1 0 -0.160204 -2.178855 -1.666829 36 1 0 -1.815011 -2.714655 -1.308643 37 1 0 -0.436347 -3.527116 -0.546783 38 1 0 -1.012608 1.183187 -1.366196 39 1 0 -2.758059 0.032942 -2.532519 40 1 0 -5.983065 -1.274537 0.985425 41 1 0 -5.163964 -0.273731 -3.113438 42 1 0 -3.613004 2.120606 2.212701 43 1 0 3.102407 -1.307197 3.218171 44 1 0 -2.866883 4.390506 -1.200643 45 1 0 5.152729 -1.174077 2.194981 46 1 0 3.064112 0.097044 -1.336043 47 1 0 7.280632 -0.446582 1.210555 48 1 0 5.210078 0.820111 -2.342751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447606 0.000000 3 F 8.755265 4.676626 0.000000 4 O 4.599948 4.266382 6.292641 0.000000 5 N 5.073696 3.506387 6.083467 2.957322 0.000000 6 N 2.560116 5.326237 8.705707 3.094928 4.810771 7 N 5.960663 4.643110 6.400555 2.824645 1.353460 8 N 7.159166 4.713576 5.975954 4.773240 2.188183 9 N 9.348065 12.813747 15.748128 9.486548 11.058358 10 C 3.851075 2.891754 5.669519 1.406714 2.467397 11 C 2.834504 3.107458 6.372449 2.392301 3.829914 12 C 3.663039 2.940567 6.368701 2.407079 1.449611 13 C 5.014759 2.369928 4.133583 2.419606 2.855135 14 C 3.920892 4.115622 6.398753 2.823814 5.019490 15 C 1.745063 4.151746 7.838948 3.014574 4.311800 16 C 5.234200 1.352264 3.588337 3.734376 3.369433 17 C 6.251244 3.613616 3.610499 2.745964 3.613202 18 C 2.534357 6.247104 9.962885 4.363017 5.655981 19 C 6.542508 2.333222 2.343790 4.864661 4.395089 20 C 7.399939 4.108187 2.353817 4.133900 4.586469 21 C 5.942783 3.576614 5.813227 4.189460 1.340496 22 C 1.715573 6.006530 10.146882 5.111276 5.867803 23 C 7.497613 3.587480 1.341089 4.989522 4.889870 24 C 3.981633 7.621997 11.115709 5.148891 6.606599 25 C 7.097812 5.188457 6.301257 4.033031 2.089245 26 C 4.705682 8.724123 12.422735 6.530627 7.788869 27 C 4.968925 8.020784 11.039463 4.835802 6.609146 28 C 6.079666 9.992283 13.521487 7.446436 8.794603 29 C 6.287193 9.381911 12.256324 6.007734 7.764856 30 C 6.759471 10.288310 13.446807 7.222766 8.784639 31 C 8.190514 11.681172 14.707389 8.451176 10.022857 32 H 2.775306 2.360458 6.080010 3.304453 4.075757 33 H 3.334594 3.904132 7.419231 2.568591 2.075250 34 H 3.345905 2.317156 6.386578 3.352811 2.059629 35 H 4.387941 4.966718 6.945251 2.534297 5.202379 36 H 4.787619 3.925346 5.467872 3.116197 5.151501 37 H 3.827583 4.629677 7.092733 3.850183 5.928581 38 H 5.212933 4.584248 6.350794 0.972465 2.488912 39 H 6.458360 4.491678 4.493329 2.328566 3.847882 40 H 6.948929 2.570449 2.608363 5.836199 5.085230 41 H 8.352753 5.191101 2.597613 4.752799 5.392152 42 H 5.822805 3.152421 5.825069 4.845590 2.128041 43 H 2.452462 6.815588 11.105599 6.150841 6.683287 44 H 8.043891 6.190524 6.756450 4.633799 3.130097 45 H 4.439357 8.714716 12.667054 7.041147 8.081382 46 H 4.898133 7.387244 10.111251 3.882081 5.891323 47 H 6.780327 10.858683 14.518051 8.493234 9.731095 48 H 7.108235 9.845380 12.366731 6.148191 8.025965 6 7 8 9 10 6 N 0.000000 7 N 5.130213 0.000000 8 N 6.979883 2.254800 0.000000 9 N 7.612525 10.697676 12.767627 0.000000 10 C 3.203335 2.980939 4.424060 10.334138 0.000000 11 C 2.491409 4.471367 5.864627 10.046103 1.558379 12 C 3.550919 2.430184 3.603346 10.352956 1.548996 13 C 4.652136 3.361875 4.203263 11.780127 1.536037 14 C 3.034499 5.407023 6.926089 10.127823 2.553808 15 C 1.297412 4.929548 6.487564 8.869533 2.546974 16 C 5.509445 4.205296 4.389361 12.885690 2.574316 17 C 5.475700 3.644498 4.510093 12.167482 2.548399 18 C 1.379280 6.026983 7.802379 6.864838 4.411141 19 C 6.842320 5.099526 4.859808 14.184086 3.864225 20 C 6.815213 4.634881 4.968064 13.523724 3.842647 21 C 6.048939 2.199934 1.323592 12.300510 3.533908 22 C 2.314152 6.502271 7.984878 7.766183 4.791640 23 C 7.380613 5.253447 5.111342 14.449559 4.328439 24 C 2.458194 6.738548 8.669396 5.389345 5.515880 25 C 6.440610 1.321886 1.355359 11.802470 4.085025 26 C 3.736013 7.974120 9.820912 4.831785 6.818731 27 C 2.841277 6.461607 8.565994 4.832362 5.546706 28 C 4.873810 8.820774 10.747303 3.509321 7.911954 29 C 4.223876 7.475313 9.609424 3.509805 6.840865 30 C 5.069603 8.599314 10.651763 2.595181 7.922411 31 C 6.470749 9.730266 11.798358 1.159990 9.243886 32 H 3.327939 4.961095 5.978711 10.940097 2.140779 33 H 2.963462 2.720342 4.198945 9.367680 2.164664 34 H 3.990565 3.305011 3.917096 10.997127 2.197729 35 H 2.808301 5.334499 7.110439 9.346984 2.829890 36 H 4.068551 5.512311 6.830484 11.091482 2.771284 37 H 3.275024 6.411622 7.883645 10.194383 3.500352 38 H 3.769286 1.992703 4.082574 9.652352 1.934924 39 H 5.246854 3.540244 4.826703 11.463731 2.713362 40 H 7.577849 5.922298 5.387363 15.027115 4.725781 41 H 7.554695 5.218440 5.569632 13.929744 4.711382 42 H 6.374831 3.227741 2.152807 12.896538 3.924942 43 H 3.356706 7.350385 8.732260 7.730815 5.807799 44 H 7.161875 2.101101 2.150378 12.001177 4.923960 45 H 4.091005 8.430764 10.130984 5.633760 7.125991 46 H 2.472327 5.646540 7.817397 5.650042 4.744006 47 H 5.836488 9.801814 11.668895 3.492021 8.899860 48 H 4.856294 7.559803 9.748172 3.492520 7.153838 11 12 13 14 15 11 C 0.000000 12 C 2.549963 0.000000 13 C 2.526731 2.528221 0.000000 14 C 1.532140 3.910870 3.075593 0.000000 15 C 1.507521 2.900496 3.870883 2.495283 0.000000 16 C 3.167043 3.088359 1.393887 3.838196 4.492069 17 C 3.566961 3.638551 1.394847 3.628178 4.912572 18 C 3.672774 4.411393 5.890102 4.293250 2.217667 19 C 4.447826 4.387819 2.448940 4.861231 5.831794 20 C 4.744537 4.798093 2.438510 4.689343 6.168514 21 C 4.829739 2.528403 3.456368 6.032844 5.413946 22 C 3.915464 4.550950 6.181933 4.770539 2.436321 23 C 5.075480 5.073377 2.792502 5.193756 6.529324 24 C 4.940980 5.523168 7.020991 5.352670 3.585935 25 C 5.612394 3.475132 4.082723 6.531256 6.171736 26 C 6.160038 6.702690 8.326473 6.588457 4.722508 27 C 5.225782 5.709796 7.008753 5.442048 4.126387 28 C 7.353890 7.816281 9.424192 7.673995 5.972475 29 C 6.587162 6.980137 8.277218 6.709920 5.511083 30 C 7.538242 7.937877 9.403608 7.727606 6.302779 31 C 8.918948 9.261493 10.705334 9.041604 7.719888 32 H 1.093373 2.820521 2.635032 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184083 2.624488 34 H 2.746389 1.088997 2.863277 4.224672 3.072200 35 H 2.167523 4.191359 3.541623 1.090540 2.755537 36 H 2.171110 4.245545 2.704468 1.092564 3.447494 37 H 2.163682 4.706012 4.018135 1.092475 2.726294 38 H 3.224457 2.424207 2.713722 3.780620 3.754818 39 H 3.754480 3.880300 2.130390 3.633520 4.938754 40 H 5.160768 5.067978 3.424295 5.641865 6.474510 41 H 5.625571 5.706117 3.422494 5.392033 7.024178 42 H 4.987896 2.864176 3.752734 6.272059 5.568980 43 H 4.950324 5.421573 7.181497 5.813795 3.495962 44 H 6.467540 4.458241 4.880707 7.254563 7.021162 45 H 6.338577 6.920457 8.607300 6.861672 4.845986 46 H 4.582741 5.062585 6.147628 4.727531 3.726325 47 H 8.289238 8.742040 10.415490 8.629884 6.866073 48 H 7.054313 7.379632 8.512997 7.064459 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630507 6.796657 0.000000 19 C 1.383863 2.783039 7.992247 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512029 4.146727 6.838838 4.231516 4.779820 22 C 6.655494 7.280579 1.367523 8.010903 8.550743 23 C 2.364916 2.384082 8.635232 1.385969 1.384973 24 C 7.900471 7.769715 1.475712 9.253994 9.142556 25 C 4.684227 4.172519 7.311538 5.295718 4.835364 26 C 9.124051 9.134251 2.510026 10.489328 10.501497 27 C 8.073596 7.529099 2.484007 9.380073 8.907230 28 C 10.313312 10.122987 3.780484 11.671284 11.503100 29 C 9.392366 8.694622 3.763632 10.680625 10.061102 30 C 10.434869 9.928083 4.269693 11.759599 11.305323 31 C 11.782595 11.147455 5.704861 13.092309 12.514233 32 H 2.751664 3.850954 4.310081 3.981709 4.821170 33 H 4.138222 4.472345 3.619496 5.461280 5.724319 34 H 2.923702 4.160184 4.698482 4.202706 5.157785 35 H 4.564592 3.834059 4.109975 5.586480 4.990238 36 H 3.376023 3.006304 5.356496 4.162962 3.855164 37 H 4.557560 4.631630 4.321680 5.525988 5.585398 38 H 3.997475 2.872519 4.912980 5.045500 4.186864 39 H 3.350781 1.082977 6.587296 3.865981 2.145394 40 H 2.151584 3.865424 8.647372 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413238 4.633317 7.090312 4.059821 5.146806 43 H 7.572771 8.317650 2.212349 8.917917 9.574973 44 H 5.568703 4.711560 8.037504 6.063716 5.265603 45 H 9.261994 9.535344 2.740331 10.627878 10.875430 46 H 7.296611 6.558274 2.673216 8.560927 7.928050 47 H 11.252691 11.158005 4.654811 12.618318 12.535834 48 H 9.717684 8.765329 4.630805 10.952097 10.099498 21 22 23 24 25 21 C 0.000000 22 C 6.887673 0.000000 23 C 4.793447 8.844211 0.000000 24 C 7.842728 2.537909 9.783352 0.000000 25 C 2.091263 7.715988 5.337631 8.015557 0.000000 26 C 8.968393 3.031606 11.090595 1.400527 9.218777 27 C 7.911573 3.763484 9.721506 1.400276 7.722587 28 C 9.998803 4.411699 12.189121 2.421695 10.037727 29 C 9.059317 4.946480 10.951844 2.422008 8.677782 30 C 10.040712 5.207964 12.127613 2.794166 9.793369 31 C 11.272687 6.619177 13.399304 4.229356 10.873919 32 H 4.832713 4.221127 4.846494 5.693968 5.970460 33 H 3.238993 3.841486 6.110582 4.617125 3.884517 34 H 2.644550 4.518968 5.146541 5.956998 4.136227 35 H 6.343369 4.880553 5.735439 4.918455 6.513512 36 H 6.019919 5.791783 4.337639 6.413272 6.495698 37 H 6.910559 4.657052 5.955715 5.393431 7.551911 38 H 3.704733 5.656197 5.087465 5.588556 3.184601 39 H 4.596119 7.261508 3.369174 7.389679 4.183238 40 H 4.721940 8.516120 2.161383 9.973634 6.026201 41 H 5.584326 9.420553 2.144243 9.811921 5.309286 42 H 1.080325 6.935373 4.875530 8.213328 3.150623 43 H 7.626680 1.079884 9.814455 2.942688 8.520561 44 H 3.135518 8.553114 5.900942 8.605668 1.080409 45 H 9.184106 2.744607 11.344269 2.162193 9.659260 46 H 7.221793 4.025474 8.807202 2.146568 6.913668 47 H 10.898954 5.074872 13.184656 3.404355 11.000274 48 H 9.326686 5.884773 11.093086 3.404982 8.707205 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803859 6.149264 8.073749 7.527731 8.391015 33 H 5.757281 4.827929 6.831871 6.066497 6.965138 34 H 7.023166 6.362219 8.230407 7.672290 8.517041 35 H 6.212282 4.762090 7.163618 5.942649 7.048644 36 H 7.669783 6.422899 8.738813 7.661564 8.736407 37 H 6.492519 5.654564 7.606941 6.901189 7.786356 38 H 6.948032 5.177609 7.789657 6.253919 7.489211 39 H 8.782715 6.971057 9.663700 8.043916 9.336455 40 H 11.150956 10.207280 12.381644 11.535089 12.558653 41 H 11.193663 9.449166 12.122511 10.524419 11.819332 42 H 9.270662 8.448190 10.383267 9.653555 10.557878 43 H 2.929506 4.299339 4.257943 5.300046 5.282926 44 H 9.812637 8.162162 10.524304 8.998249 10.153076 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797702 0.000000 33 H 8.279510 3.311491 0.000000 34 H 9.881339 2.593540 1.778255 0.000000 35 H 8.297988 3.058455 4.283625 4.731037 0.000000 36 H 10.024098 2.492616 4.743882 4.530633 1.775885 37 H 9.105252 2.474388 4.898079 4.856642 1.774421 38 H 8.656205 4.034877 2.572566 3.479093 3.481421 39 H 10.486860 4.306822 4.508514 4.617305 3.519987 40 H 13.918075 4.511800 6.141407 4.678095 6.462040 41 H 12.964686 5.797145 6.571476 6.157610 5.546151 42 H 11.838096 4.756408 3.632109 2.540628 6.742250 43 H 6.622848 5.156465 4.671860 5.293218 5.938656 44 H 11.138450 6.907504 4.774780 5.187892 7.120390 45 H 4.583638 6.828260 6.011992 7.076075 6.644577 46 H 4.597384 5.589708 4.282920 5.827247 3.960473 47 H 2.675786 8.947616 7.746457 9.088438 8.163709 48 H 2.675810 8.059883 6.517244 8.175357 6.187939 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979992 4.815648 0.000000 39 H 3.152221 4.691216 2.393736 0.000000 40 H 4.970851 6.179632 6.022954 4.948343 0.000000 41 H 4.520053 6.286700 4.733838 2.493972 4.298048 42 H 6.245989 7.042916 4.522092 5.254177 4.318610 43 H 6.830372 5.623673 6.644681 8.319343 9.355855 44 H 7.183413 8.308056 3.708456 4.557862 6.825115 45 H 7.949727 6.655211 7.500003 9.294445 11.201742 46 H 5.631362 5.100067 4.219035 5.944185 9.440438 47 H 9.706762 8.492920 8.835928 10.724545 13.291420 48 H 7.931950 7.348878 6.309303 8.009173 11.863843 41 42 43 44 45 41 H 0.000000 42 H 6.042026 0.000000 43 H 10.463757 7.606415 0.000000 44 H 5.539899 4.166540 9.360671 0.000000 45 H 11.637185 9.364471 2.295312 10.334845 0.000000 46 H 8.426021 7.827660 4.765945 7.323173 4.294904 47 H 13.175536 11.236817 4.714737 11.497103 2.454855 48 H 10.459981 10.014500 6.315977 8.904462 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off 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 0.0627193 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9407082435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8985909673 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.000002 -0.000001 -0.000005 Rot= 1.000000 0.000012 0.000003 -0.000005 Ang= 0.00 deg. 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 4.66D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3038 1919. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000482 -0.000003447 -0.000002308 2 9 0.000000349 -0.000002240 -0.000000388 3 9 -0.000000346 0.000002005 0.000000455 4 8 -0.000000291 0.000001524 0.000000613 5 7 0.000000228 -0.000000864 0.000003192 6 7 0.000000064 -0.000000371 -0.000001567 7 7 -0.000000188 0.000000419 0.000004188 8 7 0.000000206 -0.000000756 0.000005627 9 7 -0.000000235 0.000001989 -0.000000599 10 6 -0.000000022 0.000000102 0.000000157 11 6 -0.000000034 -0.000000201 -0.000001674 12 6 0.000000292 -0.000001308 0.000001541 13 6 -0.000000160 0.000000656 0.000000149 14 6 -0.000000242 0.000001138 -0.000003105 15 6 0.000000174 -0.000001389 -0.000001878 16 6 0.000000168 -0.000000579 -0.000000070 17 6 -0.000000333 0.000002394 0.000000725 18 6 0.000000194 -0.000001537 -0.000001866 19 6 0.000000073 -0.000000152 0.000000111 20 6 -0.000000465 0.000002860 0.000000652 21 6 0.000000495 -0.000001650 0.000004114 22 6 0.000000539 -0.000003214 -0.000002147 23 6 -0.000000311 0.000001580 0.000000311 24 6 0.000000141 -0.000000767 -0.000001522 25 6 0.000000091 0.000000679 0.000005611 26 6 0.000000252 -0.000001825 -0.000002091 27 6 -0.000000182 0.000000963 -0.000000799 28 6 0.000000099 -0.000001103 -0.000001625 29 6 -0.000000415 0.000001565 -0.000000593 30 6 -0.000000179 0.000000614 -0.000001006 31 6 -0.000000219 0.000001315 -0.000000785 32 1 0.000000205 -0.000001363 -0.000002172 33 1 0.000000299 -0.000001478 0.000001625 34 1 0.000000470 -0.000002557 0.000001060 35 1 -0.000000427 0.000002154 -0.000002706 36 1 -0.000000358 0.000001741 -0.000003032 37 1 -0.000000217 0.000000698 -0.000004421 38 1 -0.000000292 0.000001835 0.000001857 39 1 -0.000000531 0.000003363 0.000000789 40 1 0.000000180 -0.000001153 -0.000000181 41 1 -0.000000717 0.000004193 0.000000930 42 1 0.000000567 -0.000002815 0.000003751 43 1 0.000000726 -0.000004316 -0.000002281 44 1 -0.000000153 0.000001629 0.000006548 45 1 0.000000483 -0.000003070 -0.000002597 46 1 -0.000000265 0.000001629 -0.000000445 47 1 0.000000294 -0.000001822 -0.000002138 48 1 -0.000000489 0.000002934 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006548 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000047 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 123 124 125 127 140 DE= -4.82D-11 DEPred=-3.25D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00283 0.00335 0.00495 0.00502 0.00574 Eigenvalues --- 0.00788 0.00986 0.01202 0.01470 0.01502 Eigenvalues --- 0.01701 0.01855 0.01922 0.02078 0.02102 Eigenvalues --- 0.02151 0.02165 0.02180 0.02196 0.02205 Eigenvalues --- 0.02212 0.02220 0.02226 0.02244 0.02254 Eigenvalues --- 0.02264 0.02278 0.02287 0.02321 0.02475 Eigenvalues --- 0.02514 0.02603 0.02792 0.03640 0.03969 Eigenvalues --- 0.05020 0.05160 0.05288 0.05509 0.05616 Eigenvalues --- 0.05697 0.05985 0.06391 0.06537 0.06922 Eigenvalues --- 0.08045 0.08311 0.08430 0.09326 0.12309 Eigenvalues --- 0.14628 0.15160 0.15509 0.15905 0.15973 Eigenvalues --- 0.15996 0.16001 0.16007 0.16009 0.16012 Eigenvalues --- 0.16043 0.16109 0.16182 0.16473 0.17016 Eigenvalues --- 0.17348 0.19436 0.21828 0.22126 0.22264 Eigenvalues --- 0.22859 0.23160 0.23292 0.24055 0.24097 Eigenvalues --- 0.24702 0.24708 0.24890 0.24927 0.25054 Eigenvalues --- 0.25507 0.25887 0.26323 0.26974 0.27557 Eigenvalues --- 0.28780 0.29451 0.30033 0.31357 0.31851 Eigenvalues --- 0.32722 0.33293 0.33759 0.34507 0.34524 Eigenvalues --- 0.34598 0.34688 0.34874 0.34997 0.35211 Eigenvalues --- 0.35466 0.35491 0.35578 0.35616 0.35666 Eigenvalues --- 0.35739 0.35792 0.36060 0.36072 0.36579 Eigenvalues --- 0.37056 0.40678 0.41629 0.42387 0.42698 Eigenvalues --- 0.42967 0.43700 0.44331 0.46085 0.46565 Eigenvalues --- 0.46743 0.46980 0.47638 0.47864 0.48003 Eigenvalues --- 0.48283 0.49274 0.50016 0.50477 0.52249 Eigenvalues --- 0.52543 0.53728 0.55686 0.56515 0.61321 Eigenvalues --- 0.63938 0.66391 1.31945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-4.25469712D-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= 2.83127869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004199 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 -0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 0.00000 0.00000 -0.00000 -0.00000 1.91076 A14 1.92110 0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 -0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 0.00000 0.00000 -0.00000 -0.00000 1.91847 A33 1.90018 0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 -0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 -0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18401 0.00000 0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.840679D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701441 2.596208 2 9 0 -3.549693 -0.999409 1.766641 3 9 0 -6.991877 -0.956884 -1.398859 4 8 0 -0.814834 0.236322 -1.265774 5 7 0 -2.119047 2.019097 0.700572 6 7 0 1.555734 -1.052734 0.249914 7 7 0 -1.848857 2.725702 -0.421730 8 7 0 -3.658629 3.572123 0.623461 9 7 0 8.633003 0.990644 -1.670353 10 6 0 -1.514116 -0.222437 -0.134672 11 6 0 -0.878729 -1.580939 0.288763 12 6 0 -1.367039 0.817490 1.003883 13 6 0 -2.998752 -0.433057 -0.467698 14 6 0 -0.818897 -2.561914 -0.886635 15 6 0 0.489460 -1.408493 0.897813 16 6 0 -3.943046 -0.805898 0.487404 17 6 0 -3.470903 -0.247747 -1.767057 18 6 0 2.658963 -0.984295 1.074908 19 6 0 -5.286150 -0.988199 0.208271 20 6 0 -4.810069 -0.420052 -2.100270 21 6 0 -3.203619 2.529752 1.300459 22 6 0 2.417500 -1.300436 2.383292 23 6 0 -5.695415 -0.787372 -1.100577 24 6 0 3.953999 -0.573949 0.498521 25 6 0 -2.799192 3.644531 -0.422064 26 6 0 5.152194 -0.726492 1.207418 27 6 0 3.990392 -0.016965 -0.785698 28 6 0 6.357601 -0.323721 0.655658 29 6 0 5.190407 0.387308 -1.349019 30 6 0 6.379633 0.236308 -0.627155 31 6 0 7.625815 0.653206 -1.204215 32 1 0 -1.530261 -1.997718 1.061592 33 1 0 -0.312868 1.081552 1.107256 34 1 0 -1.734979 0.429383 1.952517 35 1 0 -0.160209 -2.178892 -1.666829 36 1 0 -1.815023 -2.714673 -1.308646 37 1 0 -0.436371 -3.527145 -0.546776 38 1 0 -1.012609 1.183148 -1.366237 39 1 0 -2.758067 0.032891 -2.532528 40 1 0 -5.983067 -1.274476 0.985463 41 1 0 -5.163980 -0.273766 -3.113426 42 1 0 -3.612932 2.120646 2.212707 43 1 0 3.102403 -1.307244 3.218165 44 1 0 -2.866863 4.390490 -1.200685 45 1 0 5.152727 -1.174152 2.194953 46 1 0 3.064089 0.097118 -1.336005 47 1 0 7.280626 -0.446619 1.210543 48 1 0 5.210050 0.820224 -2.342697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447604 0.000000 3 F 8.755258 4.676626 0.000000 4 O 4.599967 4.266383 6.292639 0.000000 5 N 5.073716 3.506370 6.083465 2.957326 0.000000 6 N 2.560116 5.326227 8.705705 3.094926 4.810744 7 N 5.960692 4.643087 6.400537 2.824647 1.353460 8 N 7.159179 4.713557 5.975971 4.773253 2.188183 9 N 9.348064 12.813716 15.748126 9.486534 11.058281 10 C 3.851085 2.891756 5.669519 1.406714 2.467397 11 C 2.834504 3.107467 6.372448 2.392301 3.829913 12 C 3.663057 2.940561 6.368703 2.407079 1.449612 13 C 5.014760 2.369928 4.133582 2.419605 2.855135 14 C 3.920882 4.115646 6.398763 2.823807 5.019490 15 C 1.745062 4.151744 7.838945 3.014583 4.311797 16 C 5.234197 1.352264 3.588337 3.734376 3.369423 17 C 6.251244 3.613616 3.610499 2.745962 3.613210 18 C 2.534357 6.247090 9.962880 4.363022 5.655959 19 C 6.542502 2.333222 2.343790 4.864660 4.395080 20 C 7.399935 4.108187 2.353817 4.133898 4.586476 21 C 5.942793 3.576600 5.813248 4.189471 1.340496 22 C 1.715573 6.006519 10.146875 5.111291 5.867803 23 C 7.497607 3.587481 1.341089 4.989520 4.889869 24 C 3.981632 7.621978 11.115705 5.148888 6.606558 25 C 7.097836 5.188435 6.301251 4.033040 2.089245 26 C 4.705683 8.724108 12.422730 6.530629 7.788845 27 C 4.968923 8.020756 11.039459 4.835787 6.609070 28 C 6.079666 9.992263 13.521483 7.446434 8.794565 29 C 6.287191 9.381880 12.256320 6.007716 7.764772 30 C 6.759469 10.288283 13.446803 7.222755 8.784575 31 C 8.190512 11.681143 14.707386 8.451162 10.022785 32 H 2.775304 2.360471 6.080000 3.304452 4.075759 33 H 3.334625 3.904129 7.419232 2.568590 2.075251 34 H 3.345912 2.317150 6.386583 3.352810 2.059628 35 H 4.387931 4.966739 6.945272 2.534292 5.202379 36 H 4.787612 3.925379 5.467886 3.116181 5.151502 37 H 3.827567 4.629700 7.092739 3.850178 5.928581 38 H 5.212961 4.584242 6.350783 0.972465 2.488918 39 H 6.458361 4.491678 4.493329 2.328562 3.847895 40 H 6.948921 2.570449 2.608363 5.836198 5.085218 41 H 8.352749 5.191101 2.597613 4.752797 5.392163 42 H 5.822804 3.152414 5.825107 4.845602 2.128041 43 H 2.452463 6.815575 11.105591 6.150857 6.683289 44 H 8.043918 6.190500 6.756436 4.633808 3.130097 45 H 4.439359 8.714707 12.667048 7.041155 8.081381 46 H 4.898131 7.387212 10.111248 3.882056 5.891227 47 H 6.780328 10.858666 14.518047 8.493234 9.731068 48 H 7.108233 9.845345 12.366728 6.148165 8.025861 6 7 8 9 10 6 N 0.000000 7 N 5.130198 0.000000 8 N 6.979858 2.254800 0.000000 9 N 7.612526 10.697611 12.767530 0.000000 10 C 3.203324 2.980936 4.424068 10.334114 0.000000 11 C 2.491409 4.471365 5.864632 10.046105 1.558378 12 C 3.550889 2.430184 3.603346 10.352892 1.548996 13 C 4.652130 3.361864 4.203276 11.780112 1.536037 14 C 3.034509 5.407017 6.926100 10.127848 2.553807 15 C 1.297412 4.929553 6.487561 8.869533 2.546974 16 C 5.509438 4.205277 4.389359 12.885670 2.574316 17 C 5.475697 3.644494 4.510124 12.167477 2.548398 18 C 1.379280 6.026977 7.802353 6.864838 4.411134 19 C 6.842315 5.099504 4.859809 14.184071 3.864225 20 C 6.815211 4.634872 4.968096 13.523723 3.842647 21 C 6.048908 2.199934 1.323592 12.300414 3.533916 22 C 2.314152 6.502287 7.984871 7.766181 4.791642 23 C 7.380611 5.253431 5.111360 14.449552 4.328439 24 C 2.458194 6.738524 8.669350 5.389345 5.515867 25 C 6.440593 1.321886 1.355359 11.802391 4.085028 26 C 3.736010 7.974114 9.820881 4.831786 6.818722 27 C 2.841279 6.461543 8.565909 4.832362 5.546681 28 C 4.873809 8.820754 10.747255 3.509321 7.911941 29 C 4.223879 7.475239 9.609327 3.509806 6.840838 30 C 5.069603 8.599263 10.651685 2.595181 7.922390 31 C 6.470750 9.730208 11.798269 1.159990 9.243864 32 H 3.327940 4.961094 5.978715 10.940100 2.140779 33 H 2.963425 2.720348 4.198942 9.367603 2.164664 34 H 3.990529 3.305011 3.917095 10.997057 2.197728 35 H 2.808308 5.334496 7.110452 9.347008 2.829891 36 H 4.068557 5.512300 6.830499 11.091504 2.771282 37 H 3.275043 6.411618 7.883653 10.194429 3.500351 38 H 3.769284 1.992706 4.082587 9.652325 1.934924 39 H 5.246851 3.540250 4.826742 11.463730 2.713359 40 H 7.577844 5.922272 5.387354 15.027096 4.725781 41 H 7.554694 5.218436 5.569673 13.929750 4.711381 42 H 6.374795 3.227741 2.152807 12.896434 3.924953 43 H 3.356705 7.350405 8.732253 7.730811 5.807802 44 H 7.161863 2.101101 2.150378 12.001102 4.923962 45 H 4.091000 8.430782 10.130978 5.633760 7.125989 46 H 2.472333 5.646450 7.817295 5.650043 4.743973 47 H 5.836486 9.801806 11.668858 3.492021 8.899851 48 H 4.856297 7.559705 9.748051 3.492520 7.153805 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910868 3.075598 0.000000 15 C 1.507521 2.900490 3.870881 2.495282 0.000000 16 C 3.167047 3.088357 1.393887 3.838213 4.492067 17 C 3.566954 3.638555 1.394847 3.628173 4.912569 18 C 3.672774 4.411368 5.890096 4.293255 2.217667 19 C 4.447829 4.387817 2.448940 4.861249 5.831791 20 C 4.744532 4.798097 2.438510 4.689343 6.168511 21 C 4.829744 2.528403 3.456384 6.032855 5.413939 22 C 3.915464 4.550947 6.181931 4.770537 2.436321 23 C 5.075479 5.073379 2.792502 5.193765 6.529322 24 C 4.940980 5.523128 7.020981 5.352682 3.585935 25 C 5.612396 3.475133 4.082724 6.531260 6.171739 26 C 6.160035 6.702665 8.326466 6.588457 4.722507 27 C 5.225784 5.709728 7.008737 5.442079 4.126389 28 C 7.353888 7.816246 9.424183 7.674002 5.972474 29 C 6.587164 6.980065 8.277201 6.709951 5.511085 30 C 7.538242 7.937820 9.403594 7.727626 6.302779 31 C 8.918949 9.261432 10.705319 9.041627 7.719889 32 H 1.093373 2.820527 2.635025 2.149406 2.110281 33 H 2.842356 1.091646 3.462441 4.184078 2.624485 34 H 2.746386 1.088997 2.863279 4.224672 3.072185 35 H 2.167523 4.191354 3.541635 1.090540 2.755534 36 H 2.171110 4.245546 2.704474 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726295 38 H 3.224458 2.424211 2.713716 3.780613 3.754829 39 H 3.754470 3.880304 2.130389 3.633504 4.938751 40 H 5.160773 5.067975 3.424295 5.641887 6.474508 41 H 5.625564 5.706123 3.422494 5.392028 7.024175 42 H 4.987902 2.864176 3.752758 6.272075 5.568967 43 H 4.950324 5.421572 7.181495 5.813792 3.495962 44 H 6.467542 4.458242 4.880704 7.254565 7.021168 45 H 6.338572 6.920451 8.607296 6.861660 4.845983 46 H 4.582746 5.062501 6.147608 4.727575 3.726328 47 H 8.289235 8.742013 10.415483 8.629885 6.866071 48 H 7.054317 7.379547 8.512976 7.064501 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630498 6.796655 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512033 4.146757 6.838806 4.231524 4.779852 22 C 6.655486 7.280579 1.367523 8.010894 8.550740 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900458 7.769712 1.475712 9.253983 9.142554 25 C 4.684214 4.172533 7.311526 5.295703 4.835374 26 C 9.124040 9.134249 2.510025 10.489319 10.501495 27 C 8.073577 7.529094 2.484006 9.380059 8.907228 28 C 10.313298 10.122984 3.780483 11.671273 11.503099 29 C 9.392345 8.694616 3.763632 10.680609 10.061100 30 C 10.434851 9.928078 4.269693 11.759585 11.305322 31 C 11.782576 11.147451 5.704861 13.092294 12.514232 32 H 2.751664 3.850941 4.310081 3.981706 4.821156 33 H 4.138221 4.472348 3.619468 5.461280 5.724322 34 H 2.923702 4.160188 4.698448 4.202707 5.157791 35 H 4.564612 3.834066 4.109977 5.586503 4.990249 36 H 3.376048 3.006293 5.356500 4.162988 3.855160 37 H 4.557573 4.631621 4.321693 5.526001 5.585392 38 H 3.997468 2.872512 4.912987 5.045490 4.186855 39 H 3.350781 1.082977 6.587296 3.865981 2.145394 40 H 2.151584 3.865424 8.647362 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413255 4.633355 7.090269 4.059845 5.146849 43 H 7.572763 8.317650 2.212348 8.917907 9.574971 44 H 5.568686 4.711570 8.037499 6.063695 5.265607 45 H 9.261988 9.535342 2.740330 10.627871 10.875428 46 H 7.296588 6.558266 2.673216 8.560911 7.928047 47 H 11.252680 11.158003 4.654811 12.618308 12.535833 48 H 9.717659 8.765322 4.630805 10.952079 10.099497 21 22 23 24 25 21 C 0.000000 22 C 6.887659 0.000000 23 C 4.793468 8.844205 0.000000 24 C 7.842676 2.537908 9.783346 0.000000 25 C 2.091263 7.715996 5.337627 8.015525 0.000000 26 C 8.968355 3.031608 11.090590 1.400527 9.218763 27 C 7.911486 3.763481 9.721499 1.400276 7.722515 28 C 9.998750 4.411699 12.189116 2.421695 10.037697 29 C 9.059220 4.946477 10.951837 2.422007 8.677698 30 C 10.040632 5.207962 12.127606 2.794165 9.793307 31 C 11.272597 6.619175 13.399298 4.229356 10.873847 32 H 4.832719 4.221127 4.846485 5.693969 5.970461 33 H 3.238989 3.841490 6.110582 4.617077 3.884519 34 H 2.644548 4.518951 5.146545 5.956950 4.136226 35 H 6.343380 4.880548 5.735458 4.918464 6.513519 36 H 6.019936 5.791781 4.337652 6.413281 6.495698 37 H 6.910567 4.657050 5.955719 5.393456 7.551914 38 H 3.704745 5.656219 5.087455 5.588552 3.184611 39 H 4.596153 7.261511 3.369174 7.389678 4.183264 40 H 4.721939 8.516109 2.161383 9.973622 6.026179 41 H 5.584363 9.420552 2.144243 9.811922 5.309304 42 H 1.080325 6.935345 4.875567 8.213266 3.150622 43 H 7.626666 1.079884 9.814448 2.942686 8.520573 44 H 3.135517 8.553129 5.900931 8.605644 1.080409 45 H 9.184092 2.744611 11.344264 2.162192 9.659271 46 H 7.221690 4.025469 8.807194 2.146568 6.913573 47 H 10.898910 5.074873 13.184651 3.404355 11.000256 48 H 9.326569 5.884769 11.093079 3.404982 8.707094 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803859 6.149267 8.073749 7.527734 8.391017 33 H 5.757253 4.827843 6.831829 6.066408 6.965069 34 H 7.023132 6.362148 8.230363 7.672215 8.516978 35 H 6.212277 4.762123 7.163620 5.942683 7.048663 36 H 7.669783 6.422924 8.738818 7.661591 8.736424 37 H 6.492528 5.654616 7.606959 6.901244 7.786395 38 H 6.948038 5.177579 7.789654 6.253885 7.489192 39 H 8.782715 6.971055 9.663700 8.043914 9.336454 40 H 11.150945 10.207264 12.381631 11.535070 12.558636 41 H 11.193664 9.449169 12.122513 10.524424 11.819337 42 H 9.270612 8.448098 10.383201 9.653452 10.557789 43 H 2.929509 4.299333 4.257943 5.300041 5.282923 44 H 9.812632 8.162097 10.524283 8.998171 10.153021 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279437 3.311501 0.000000 34 H 9.881272 2.593545 1.778255 0.000000 35 H 8.298010 3.058455 4.283614 4.731032 0.000000 36 H 10.024118 2.492618 4.743878 4.530638 1.775885 37 H 9.105295 2.474386 4.898077 4.856641 1.774421 38 H 8.656181 4.034877 2.572573 3.479097 3.481416 39 H 10.486859 4.306806 4.508516 4.617310 3.519983 40 H 13.918057 4.511801 6.141405 4.678095 6.462065 41 H 12.964692 5.797129 6.571479 6.157617 5.546159 42 H 11.837997 4.756418 3.632102 2.540625 6.742264 43 H 6.622844 5.156465 4.671868 5.293203 5.938650 44 H 11.138384 6.907504 4.774783 5.187891 7.120396 45 H 4.583639 6.828258 6.011990 7.076058 6.644559 46 H 4.597385 5.589711 4.282812 5.827164 3.960526 47 H 2.675785 8.947616 7.746427 9.088401 8.163704 48 H 2.675810 8.059887 6.517139 8.175271 6.187986 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979975 4.815644 0.000000 39 H 3.152194 4.691197 2.393731 0.000000 40 H 4.970884 6.179652 6.022944 4.948343 0.000000 41 H 4.520041 6.286689 4.733830 2.493973 4.298048 42 H 6.246016 7.042927 4.522104 5.254215 4.318625 43 H 6.830370 5.623669 6.644706 8.319347 9.355842 44 H 7.183409 8.308058 3.708464 4.557885 6.825087 45 H 7.949715 6.655199 7.500021 9.294445 11.201734 46 H 5.631399 5.100136 4.218987 5.944182 9.440419 47 H 9.706762 8.492930 8.835932 10.724545 13.291409 48 H 7.931987 7.348947 6.309253 8.009171 11.863822 41 42 43 44 45 41 H 0.000000 42 H 6.042073 0.000000 43 H 10.463756 7.606385 0.000000 44 H 5.539911 4.166540 9.360691 0.000000 45 H 11.637184 9.364443 2.295323 10.334865 0.000000 46 H 8.426026 7.827556 4.765937 7.323083 4.294904 47 H 13.175538 11.236761 4.714740 11.497094 2.454856 48 H 10.459988 10.014381 6.315970 8.904354 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833756 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9417589135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8996416377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 4.11D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3058 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1295 818. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000622 -0.000003604 -0.000002318 2 9 0.000000410 -0.000002262 -0.000000395 3 9 -0.000000358 0.000001997 0.000000453 4 8 -0.000000293 0.000001829 0.000000608 5 7 0.000000253 -0.000000895 0.000003355 6 7 -0.000000162 -0.000000643 -0.000001585 7 7 0.000000151 0.000000703 0.000004169 8 7 0.000000198 -0.000000578 0.000005689 9 7 -0.000000707 0.000001788 -0.000000385 10 6 -0.000000075 0.000000261 0.000000209 11 6 0.000000124 -0.000000619 -0.000001845 12 6 0.000000165 -0.000001329 0.000001432 13 6 -0.000000086 0.000000723 0.000000303 14 6 -0.000000312 0.000001127 -0.000002979 15 6 0.000000363 -0.000000826 -0.000001915 16 6 0.000000104 -0.000000555 -0.000000087 17 6 -0.000000412 0.000002380 0.000000506 18 6 0.000000197 -0.000001535 -0.000001869 19 6 -0.000000033 -0.000000173 -0.000000070 20 6 -0.000000493 0.000002871 0.000000647 21 6 0.000000383 -0.000001903 0.000004258 22 6 0.000000484 -0.000003103 -0.000001979 23 6 -0.000000209 0.000001552 0.000000509 24 6 0.000000105 -0.000000776 -0.000001549 25 6 -0.000000008 0.000000466 0.000005327 26 6 0.000000276 -0.000001828 -0.000001959 27 6 -0.000000224 0.000000895 -0.000000750 28 6 0.000000197 -0.000001052 -0.000001750 29 6 -0.000000251 0.000001626 -0.000000601 30 6 -0.000000123 0.000000603 -0.000001031 31 6 0.000000132 0.000001486 -0.000000938 32 1 0.000000179 -0.000001368 -0.000002153 33 1 0.000000254 -0.000001489 0.000001559 34 1 0.000000510 -0.000002523 0.000001073 35 1 -0.000000435 0.000002162 -0.000002698 36 1 -0.000000369 0.000001737 -0.000003041 37 1 -0.000000220 0.000000692 -0.000004416 38 1 -0.000000220 0.000001697 0.000001972 39 1 -0.000000643 0.000003363 0.000000792 40 1 0.000000212 -0.000001173 -0.000000203 41 1 -0.000000716 0.000004213 0.000000929 42 1 0.000000561 -0.000002856 0.000003716 43 1 0.000000698 -0.000004354 -0.000002314 44 1 -0.000000143 0.000001640 0.000006533 45 1 0.000000468 -0.000003026 -0.000002615 46 1 -0.000000315 0.000001607 -0.000000473 47 1 0.000000263 -0.000001796 -0.000002117 48 1 -0.000000503 0.000002848 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006533 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000063 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 123 124 125 127 141 DE= 8.19D-12 DEPred=-1.84D-11 R=-4.45D-01 Trust test=-4.45D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00302 0.00359 0.00489 0.00502 0.00571 Eigenvalues --- 0.00785 0.00980 0.01202 0.01468 0.01502 Eigenvalues --- 0.01700 0.01854 0.01921 0.02078 0.02102 Eigenvalues --- 0.02151 0.02165 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02226 0.02244 0.02254 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02476 Eigenvalues --- 0.02515 0.02604 0.02787 0.03640 0.03961 Eigenvalues --- 0.05017 0.05159 0.05289 0.05510 0.05616 Eigenvalues --- 0.05698 0.05982 0.06389 0.06538 0.06925 Eigenvalues --- 0.08048 0.08300 0.08430 0.09326 0.12307 Eigenvalues --- 0.14629 0.15159 0.15506 0.15904 0.15973 Eigenvalues --- 0.15996 0.16002 0.16007 0.16009 0.16012 Eigenvalues --- 0.16041 0.16108 0.16182 0.16472 0.17016 Eigenvalues --- 0.17346 0.19438 0.21842 0.22132 0.22270 Eigenvalues --- 0.22859 0.23159 0.23294 0.24057 0.24097 Eigenvalues --- 0.24692 0.24709 0.24893 0.24934 0.25062 Eigenvalues --- 0.25515 0.25886 0.26325 0.26981 0.27556 Eigenvalues --- 0.28780 0.29452 0.30026 0.31361 0.31843 Eigenvalues --- 0.32721 0.33300 0.33758 0.34507 0.34524 Eigenvalues --- 0.34598 0.34687 0.34874 0.34990 0.35204 Eigenvalues --- 0.35467 0.35491 0.35578 0.35615 0.35666 Eigenvalues --- 0.35739 0.35792 0.36060 0.36072 0.36571 Eigenvalues --- 0.37049 0.40677 0.41629 0.42375 0.42693 Eigenvalues --- 0.42966 0.43707 0.44334 0.46084 0.46554 Eigenvalues --- 0.46744 0.46980 0.47635 0.47863 0.48001 Eigenvalues --- 0.48288 0.49279 0.50011 0.50477 0.52250 Eigenvalues --- 0.52540 0.53730 0.55683 0.56520 0.61322 Eigenvalues --- 0.63943 0.66391 1.32007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-6.09489964D-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= 3.01594602D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003879 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 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0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 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 0.000039 0.000004 NO Predicted change in Energy=-2.127019D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701399 2.596216 2 9 0 -3.549698 -0.999453 1.766625 3 9 0 -6.991868 -0.956888 -1.398890 4 8 0 -0.814831 0.236347 -1.265752 5 7 0 -2.119067 2.019095 0.700600 6 7 0 1.555741 -1.052733 0.249912 7 7 0 -1.848860 2.725717 -0.421687 8 7 0 -3.658665 3.572102 0.623473 9 7 0 8.633018 0.990585 -1.670385 10 6 0 -1.514119 -0.222428 -0.134661 11 6 0 -0.878724 -1.580930 0.288766 12 6 0 -1.367057 0.817488 1.003907 13 6 0 -2.998751 -0.433053 -0.467700 14 6 0 -0.818890 -2.561898 -0.886638 15 6 0 0.489465 -1.408478 0.897815 16 6 0 -3.943046 -0.805920 0.487391 17 6 0 -3.470897 -0.247719 -1.767056 18 6 0 2.658967 -0.984280 1.074908 19 6 0 -5.286148 -0.988225 0.208247 20 6 0 -4.810061 -0.420025 -2.100280 21 6 0 -3.203659 2.529728 1.300468 22 6 0 2.417500 -1.300395 2.383298 23 6 0 -5.695409 -0.787373 -1.100597 24 6 0 3.954006 -0.573947 0.498516 25 6 0 -2.799206 3.644534 -0.422032 26 6 0 5.152196 -0.726449 1.207431 27 6 0 3.990407 -0.017020 -0.785728 28 6 0 6.357605 -0.323693 0.655664 29 6 0 5.190424 0.387236 -1.349055 30 6 0 6.379644 0.236278 -0.627173 31 6 0 7.625829 0.653160 -1.204241 32 1 0 -1.530253 -1.997717 1.061593 33 1 0 -0.312888 1.081554 1.107292 34 1 0 -1.735003 0.429370 1.952534 35 1 0 -0.160206 -2.178868 -1.666831 36 1 0 -1.815016 -2.714662 -1.308647 37 1 0 -0.436356 -3.527129 -0.546785 38 1 0 -1.012602 1.183176 -1.366201 39 1 0 -2.758061 0.032939 -2.532520 40 1 0 -5.983066 -1.274524 0.985431 41 1 0 -5.163969 -0.273720 -3.113433 42 1 0 -3.612988 2.120605 2.212702 43 1 0 3.102401 -1.307191 3.218172 44 1 0 -2.866868 4.390502 -1.200644 45 1 0 5.152724 -1.174064 2.194987 46 1 0 3.064108 0.097031 -1.336048 47 1 0 7.280625 -0.446558 1.210564 48 1 0 5.210073 0.820107 -2.342753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447600 0.000000 3 F 8.755264 4.676626 0.000000 4 O 4.599946 4.266382 6.292641 0.000000 5 N 5.073687 3.506386 6.083463 2.957322 0.000000 6 N 2.560116 5.326234 8.705708 3.094927 4.810764 7 N 5.960655 4.643108 6.400550 2.824645 1.353460 8 N 7.159155 4.713574 5.975947 4.773241 2.188183 9 N 9.348065 12.813738 15.748125 9.486541 11.058333 10 C 3.851071 2.891754 5.669519 1.406714 2.467397 11 C 2.834504 3.107457 6.372452 2.392301 3.829913 12 C 3.663030 2.940567 6.368700 2.407079 1.449611 13 C 5.014756 2.369928 4.133583 2.419605 2.855135 14 C 3.920894 4.115624 6.398759 2.823814 5.019490 15 C 1.745063 4.151743 7.838949 3.014574 4.311796 16 C 5.234196 1.352264 3.588337 3.734376 3.369431 17 C 6.251242 3.613616 3.610499 2.745964 3.613200 18 C 2.534357 6.247098 9.962883 4.363014 5.655968 19 C 6.542505 2.333222 2.343790 4.864661 4.395086 20 C 7.399937 4.108187 2.353817 4.133900 4.586467 21 C 5.942772 3.576613 5.813223 4.189460 1.340495 22 C 1.715573 6.006523 10.146879 5.111272 5.867787 23 C 7.497610 3.587480 1.341089 4.989521 4.889867 24 C 3.981633 7.621991 11.115707 5.148885 6.606581 25 C 7.097803 5.188456 6.301250 4.033031 2.089245 26 C 4.705682 8.724116 12.422733 6.530621 7.788848 27 C 4.968924 8.020778 11.039461 4.835796 6.609130 28 C 6.079666 9.992274 13.521485 7.446430 8.794580 29 C 6.287193 9.381904 12.256321 6.007728 7.764838 30 C 6.759470 10.288302 13.446804 7.222759 8.784617 31 C 8.190514 11.681164 14.707386 8.451168 10.022833 32 H 2.775306 2.360457 6.080011 3.304453 4.075756 33 H 3.334586 3.904132 7.419229 2.568590 2.075250 34 H 3.345894 2.317157 6.386578 3.352810 2.059628 35 H 4.387942 4.966720 6.945260 2.534298 5.202380 36 H 4.787621 3.925349 5.467880 3.116194 5.151501 37 H 3.827588 4.629677 7.092739 3.850183 5.928581 38 H 5.212929 4.584247 6.350792 0.972465 2.488913 39 H 6.458359 4.491678 4.493329 2.328566 3.847881 40 H 6.948925 2.570449 2.608363 5.836198 5.085228 41 H 8.352752 5.191101 2.597613 4.752799 5.392149 42 H 5.822793 3.152420 5.825066 4.845591 2.128041 43 H 2.452463 6.815579 11.105595 6.150836 6.683268 44 H 8.043882 6.190522 6.756442 4.633800 3.130097 45 H 4.439357 8.714708 12.667053 7.041141 8.081361 46 H 4.898133 7.387239 10.111249 3.882077 5.891313 47 H 6.780327 10.858674 14.518049 8.493227 9.731069 48 H 7.108235 9.845374 12.366728 6.148184 8.025949 6 7 8 9 10 6 N 0.000000 7 N 5.130208 0.000000 8 N 6.979876 2.254800 0.000000 9 N 7.612526 10.697649 12.767596 0.000000 10 C 3.203332 2.980939 4.424060 10.334130 0.000000 11 C 2.491409 4.471366 5.864627 10.046104 1.558379 12 C 3.550912 2.430183 3.603345 10.352937 1.548996 13 C 4.652135 3.361874 4.203262 11.780121 1.536037 14 C 3.034501 5.407023 6.926090 10.127831 2.553808 15 C 1.297411 4.929545 6.487559 8.869533 2.546972 16 C 5.509443 4.205294 4.389359 12.885683 2.574315 17 C 5.475700 3.644495 4.510091 12.167477 2.548399 18 C 1.379280 6.026971 7.802364 6.864839 4.411136 19 C 6.842319 5.099523 4.859804 14.184080 3.864225 20 C 6.815214 4.634876 4.968060 13.523720 3.842647 21 C 6.048931 2.199934 1.323593 12.300482 3.533908 22 C 2.314152 6.502257 7.984861 7.766183 4.791634 23 C 7.380614 5.253443 5.111337 14.449554 4.328439 24 C 2.458194 6.738532 8.669377 5.389345 5.515874 25 C 6.440604 1.321886 1.355359 11.802440 4.085025 26 C 3.736013 7.974099 9.820887 4.831786 6.818724 27 C 2.841276 6.461592 8.565977 4.832362 5.546700 28 C 4.873811 8.820751 10.747275 3.509321 7.911946 29 C 4.223877 7.475294 9.609403 3.509806 6.840858 30 C 5.069603 8.599291 10.651737 2.595181 7.922403 31 C 6.470750 9.730242 11.798329 1.159990 9.243879 32 H 3.327939 4.961094 5.978710 10.940098 2.140779 33 H 2.963453 2.720341 4.198944 9.367658 2.164664 34 H 3.990557 3.305011 3.917096 10.997108 2.197729 35 H 2.808302 5.334500 7.110441 9.346991 2.829891 36 H 4.068552 5.512310 6.830485 11.091489 2.771283 37 H 3.275028 6.411622 7.883645 10.194399 3.500352 38 H 3.769283 1.992703 4.082575 9.652337 1.934924 39 H 5.246855 3.540242 4.826703 11.463727 2.713362 40 H 7.577848 5.922294 5.387359 15.027108 4.725780 41 H 7.554697 5.218436 5.569628 13.929742 4.711382 42 H 6.374823 3.227741 2.152807 12.896511 3.924942 43 H 3.356706 7.350367 8.732237 7.730815 5.807792 44 H 7.161870 2.101101 2.150378 12.001145 4.923959 45 H 4.091005 8.430744 10.130958 5.633760 7.125984 46 H 2.472327 5.646530 7.817387 5.650042 4.744001 47 H 5.836489 9.801789 11.668863 3.492022 8.899853 48 H 4.856294 7.559787 9.748153 3.492520 7.153831 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075595 0.000000 15 C 1.507521 2.900492 3.870882 2.495284 0.000000 16 C 3.167043 3.088359 1.393887 3.838198 4.492068 17 C 3.566962 3.638550 1.394847 3.628182 4.912572 18 C 3.672774 4.411381 5.890098 4.293254 2.217667 19 C 4.447827 4.387818 2.448940 4.861236 5.831794 20 C 4.744539 4.798092 2.438510 4.689349 6.168515 21 C 4.829738 2.528403 3.456367 6.032845 5.413941 22 C 3.915464 4.550936 6.181929 4.770544 2.436321 23 C 5.075482 5.073376 2.792502 5.193762 6.529325 24 C 4.940980 5.523154 7.020986 5.352675 3.585935 25 C 5.612393 3.475132 4.082722 6.531257 6.171732 26 C 6.160039 6.702673 8.326468 6.588464 4.722509 27 C 5.225781 5.709783 7.008748 5.442051 4.126387 28 C 7.353891 7.816263 9.424186 7.674003 5.972475 29 C 6.587161 6.980122 8.277212 6.709924 5.511083 30 C 7.538242 7.937859 9.403602 7.727613 6.302779 31 C 8.918948 9.261475 10.705328 9.041612 7.719889 32 H 1.093373 2.820521 2.635032 2.149406 2.110281 33 H 2.842354 1.091646 3.462440 4.184081 2.624483 34 H 2.746388 1.088997 2.863278 4.224671 3.072194 35 H 2.167523 4.191358 3.541627 1.090540 2.755537 36 H 2.171109 4.245545 2.704470 1.092564 3.447495 37 H 2.163682 4.706011 4.018137 1.092475 2.726297 38 H 3.224457 2.424207 2.713722 3.780620 3.754816 39 H 3.754482 3.880299 2.130390 3.633524 4.938755 40 H 5.160769 5.067977 3.424295 5.641869 6.474510 41 H 5.625574 5.706116 3.422494 5.392040 7.024179 42 H 4.987895 2.864176 3.752734 6.272060 5.568975 43 H 4.950324 5.421557 7.181491 5.813800 3.495962 44 H 6.467539 4.458241 4.880705 7.254563 7.021159 45 H 6.338578 6.920440 8.607295 6.861681 4.845987 46 H 4.582739 5.062576 6.147624 4.727531 3.726324 47 H 8.289239 8.742021 10.415484 8.629893 6.866073 48 H 7.054312 7.379619 8.512991 7.064462 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630503 6.796655 0.000000 19 C 1.383863 2.783039 7.992244 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512027 4.146726 6.838823 4.231513 4.779818 22 C 6.655488 7.280576 1.367523 8.010898 8.550740 23 C 2.364915 2.384082 8.635230 1.385969 1.384973 24 C 7.900466 7.769712 1.475712 9.253990 9.142554 25 C 4.684225 4.172516 7.311525 5.295714 4.835359 26 C 9.124045 9.134248 2.510026 10.489324 10.501495 27 C 8.073591 7.529096 2.484006 9.380069 8.907227 28 C 10.313305 10.122983 3.780484 11.671279 11.503098 29 C 9.392361 8.694618 3.763632 10.680620 10.061099 30 C 10.434863 9.928079 4.269693 11.759593 11.305321 31 C 11.782589 11.147451 5.704861 13.092303 12.514230 32 H 2.751664 3.850954 4.310081 3.981710 4.821171 33 H 4.138222 4.472344 3.619481 5.461280 5.724318 34 H 2.923703 4.160184 4.698469 4.202706 5.157785 35 H 4.564596 3.834065 4.109977 5.586486 4.990246 36 H 3.376027 3.006308 5.356499 4.162968 3.855170 37 H 4.557562 4.631633 4.321689 5.525991 5.585403 38 H 3.997475 2.872518 4.912972 5.045499 4.186862 39 H 3.350781 1.082977 6.587295 3.865981 2.145394 40 H 2.151584 3.865424 8.647369 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413237 4.633317 7.090297 4.059819 5.146804 43 H 7.572764 8.317645 2.212349 8.917911 9.574969 44 H 5.568701 4.711557 8.037491 6.063712 5.265598 45 H 9.261989 9.535341 2.740331 10.627874 10.875429 46 H 7.296606 6.558271 2.673216 8.560923 7.928047 47 H 11.252685 11.158001 4.654811 12.618313 12.535832 48 H 9.717678 8.765325 4.630805 10.952092 10.099495 21 22 23 24 25 21 C 0.000000 22 C 6.887655 0.000000 23 C 4.793443 8.844208 0.000000 24 C 7.842709 2.537909 9.783349 0.000000 25 C 2.091263 7.715972 5.337625 8.015539 0.000000 26 C 8.968369 3.031606 11.090592 1.400527 9.218754 27 C 7.911556 3.763484 9.721503 1.400276 7.722570 28 C 9.998777 4.411699 12.189118 2.421696 10.037701 29 C 9.059297 4.946480 10.951840 2.422008 8.677762 30 C 10.040687 5.207964 12.127609 2.794166 9.793343 31 C 11.272660 6.619176 13.399300 4.229356 10.873891 32 H 4.832711 4.221128 4.846496 5.693969 5.970459 33 H 3.238993 3.841470 6.110580 4.617107 3.884517 34 H 2.644549 4.518952 5.146541 5.956983 4.136227 35 H 6.343370 4.880556 5.735447 4.918459 6.513513 36 H 6.019919 5.791787 4.337646 6.413276 6.495697 37 H 6.910558 4.657062 5.955720 5.393442 7.551911 38 H 3.704734 5.656189 5.087464 5.588546 3.184602 39 H 4.596119 7.261506 3.369173 7.389677 4.183237 40 H 4.721936 8.516115 2.161383 9.973630 6.026197 41 H 5.584323 9.420551 2.144243 9.811920 5.309281 42 H 1.080325 6.935354 4.875528 8.213309 3.150623 43 H 7.626658 1.079884 9.814450 2.942687 8.520541 44 H 3.135518 8.553099 5.900936 8.605651 1.080409 45 H 9.184082 2.744607 11.344267 2.162193 9.659236 46 H 7.221782 4.025473 8.807199 2.146568 6.913657 47 H 10.898925 5.074872 13.184653 3.404355 11.000245 48 H 9.326668 5.884773 11.093082 3.404982 8.707187 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149264 8.073750 7.527731 8.391016 33 H 5.757261 4.827913 6.831849 6.066479 6.965117 34 H 7.023148 6.362206 8.230388 7.672276 8.517023 35 H 6.212288 4.762092 7.163625 5.942653 7.048650 36 H 7.669790 6.422900 8.738820 7.661566 8.736413 37 H 6.492534 5.654572 7.606957 6.901199 7.786370 38 H 6.948020 5.177598 7.789643 6.253907 7.489198 39 H 8.782714 6.971054 9.663698 8.043912 9.336452 40 H 11.150952 10.207276 12.381639 11.535083 12.558647 41 H 11.193663 9.449164 12.122510 10.524417 11.819331 42 H 9.270639 8.448174 10.383241 9.653536 10.557854 43 H 2.929506 4.299338 4.257942 5.300046 5.282926 44 H 9.812614 8.162146 10.524277 8.998229 10.153050 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279489 3.311491 0.000000 34 H 9.881320 2.593540 1.778255 0.000000 35 H 8.297994 3.058455 4.283623 4.731036 0.000000 36 H 10.024105 2.492617 4.743880 4.530633 1.775885 37 H 9.105267 2.474387 4.898078 4.856641 1.774421 38 H 8.656191 4.034876 2.572565 3.479093 3.481422 39 H 10.486856 4.306823 4.508513 4.617306 3.519994 40 H 13.918069 4.511801 6.141406 4.678096 6.462045 41 H 12.964684 5.797146 6.571474 6.157610 5.546160 42 H 11.838070 4.756407 3.632109 2.540628 6.742251 43 H 6.622848 5.156466 4.671843 5.293199 5.938660 44 H 11.138421 6.907503 4.774779 5.187892 7.120392 45 H 4.583639 6.828262 6.011972 7.076056 6.644584 46 H 4.597385 5.589706 4.282908 5.827238 3.960472 47 H 2.675786 8.947618 7.746434 9.088417 8.163717 48 H 2.675810 8.059883 6.517228 8.175344 6.187941 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979990 4.815649 0.000000 39 H 3.152223 4.691219 2.393735 0.000000 40 H 4.970858 6.179636 6.022953 4.948343 0.000000 41 H 4.520059 6.286706 4.733837 2.493972 4.298048 42 H 6.245991 7.042915 4.522093 5.254178 4.318607 43 H 6.830377 5.623685 6.644671 8.319340 9.355849 44 H 7.183412 8.308056 3.708457 4.557860 6.825110 45 H 7.949735 6.655227 7.499992 9.294444 11.201738 46 H 5.631360 5.100071 4.219027 5.944182 9.440434 47 H 9.706771 8.492938 8.835914 10.724542 13.291415 48 H 7.931951 7.348886 6.309292 8.009169 11.863838 41 42 43 44 45 41 H 0.000000 42 H 6.042024 0.000000 43 H 10.463754 7.606392 0.000000 44 H 5.539892 4.166540 9.360652 0.000000 45 H 11.637185 9.364447 2.295312 10.334822 0.000000 46 H 8.426020 7.827650 4.765945 7.323163 4.294904 47 H 13.175536 11.236788 4.714736 11.497073 2.454856 48 H 10.459978 10.014483 6.315977 8.904443 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833764 0.0627194 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9416529101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8995356116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3390 3192. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3610 233. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000502 -0.000003356 -0.000002255 2 9 0.000000375 -0.000002261 -0.000000368 3 9 -0.000000325 0.000001995 0.000000457 4 8 -0.000000244 0.000001498 0.000000625 5 7 0.000000220 -0.000000818 0.000003162 6 7 0.000000227 -0.000000201 -0.000001681 7 7 -0.000000200 0.000000451 0.000004147 8 7 0.000000270 -0.000000870 0.000005605 9 7 -0.000000040 0.000002037 -0.000000693 10 6 0.000000046 0.000000106 0.000000101 11 6 -0.000000023 -0.000000226 -0.000001687 12 6 0.000000307 -0.000001283 0.000001541 13 6 -0.000000142 0.000000602 0.000000220 14 6 -0.000000228 0.000001163 -0.000003124 15 6 -0.000000015 -0.000001555 -0.000001742 16 6 0.000000102 -0.000000559 -0.000000030 17 6 -0.000000414 0.000002381 0.000000637 18 6 0.000000265 -0.000001507 -0.000001704 19 6 0.000000060 -0.000000157 0.000000105 20 6 -0.000000473 0.000002850 0.000000668 21 6 0.000000382 -0.000001487 0.000004105 22 6 0.000000542 -0.000003313 -0.000002309 23 6 -0.000000308 0.000001590 0.000000279 24 6 0.000000103 -0.000000807 -0.000001522 25 6 0.000000072 0.000000731 0.000005676 26 6 0.000000235 -0.000001709 -0.000002074 27 6 -0.000000120 0.000000878 -0.000000840 28 6 0.000000123 -0.000001079 -0.000001770 29 6 -0.000000331 0.000001583 -0.000000546 30 6 -0.000000155 0.000000606 -0.000000994 31 6 -0.000000565 0.000001218 -0.000000619 32 1 0.000000211 -0.000001411 -0.000002151 33 1 0.000000307 -0.000001456 0.000001639 34 1 0.000000435 -0.000002583 0.000001087 35 1 -0.000000430 0.000002155 -0.000002720 36 1 -0.000000367 0.000001733 -0.000003039 37 1 -0.000000213 0.000000698 -0.000004410 38 1 -0.000000310 0.000001862 0.000001854 39 1 -0.000000504 0.000003377 0.000000784 40 1 0.000000189 -0.000001153 -0.000000178 41 1 -0.000000699 0.000004184 0.000000947 42 1 0.000000587 -0.000002826 0.000003742 43 1 0.000000713 -0.000004356 -0.000002304 44 1 -0.000000155 0.000001612 0.000006546 45 1 0.000000486 -0.000003093 -0.000002587 46 1 -0.000000277 0.000001663 -0.000000447 47 1 0.000000279 -0.000001844 -0.000002146 48 1 -0.000000499 0.000002937 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006546 RMS 0.000001803 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 0.000000056 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 123 124 125 127 142 DE= -3.23D-11 DEPred=-2.13D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00281 0.00335 0.00493 0.00502 0.00574 Eigenvalues --- 0.00791 0.00988 0.01202 0.01469 0.01502 Eigenvalues --- 0.01702 0.01854 0.01921 0.02078 0.02102 Eigenvalues --- 0.02151 0.02165 0.02180 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02226 0.02244 0.02253 Eigenvalues --- 0.02265 0.02278 0.02287 0.02321 0.02476 Eigenvalues --- 0.02514 0.02601 0.02790 0.03651 0.03973 Eigenvalues --- 0.05020 0.05160 0.05289 0.05509 0.05617 Eigenvalues --- 0.05698 0.05986 0.06391 0.06537 0.06921 Eigenvalues --- 0.08053 0.08314 0.08430 0.09326 0.12309 Eigenvalues --- 0.14629 0.15159 0.15510 0.15905 0.15973 Eigenvalues --- 0.15996 0.16001 0.16007 0.16009 0.16012 Eigenvalues --- 0.16043 0.16109 0.16181 0.16473 0.17007 Eigenvalues --- 0.17342 0.19440 0.21825 0.22127 0.22265 Eigenvalues --- 0.22859 0.23163 0.23291 0.24056 0.24098 Eigenvalues --- 0.24704 0.24722 0.24892 0.24939 0.25060 Eigenvalues --- 0.25517 0.25887 0.26325 0.26981 0.27560 Eigenvalues --- 0.28780 0.29451 0.30035 0.31363 0.31844 Eigenvalues --- 0.32721 0.33303 0.33762 0.34507 0.34525 Eigenvalues --- 0.34598 0.34688 0.34874 0.35002 0.35211 Eigenvalues --- 0.35466 0.35492 0.35578 0.35616 0.35666 Eigenvalues --- 0.35740 0.35792 0.36060 0.36072 0.36583 Eigenvalues --- 0.37059 0.40677 0.41641 0.42387 0.42698 Eigenvalues --- 0.42970 0.43704 0.44332 0.46085 0.46573 Eigenvalues --- 0.46743 0.46979 0.47638 0.47865 0.48004 Eigenvalues --- 0.48281 0.49277 0.50020 0.50476 0.52249 Eigenvalues --- 0.52546 0.53728 0.55693 0.56518 0.61321 Eigenvalues --- 0.63936 0.66409 1.31997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-4.93495689D-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= 2.81251321D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004099 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 -0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 -0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91076 A14 1.92110 -0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96069 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 -0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 -0.00000 0.00000 -0.00000 -0.00000 1.91847 A33 1.90018 -0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 0.00000 0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18401 -0.00000 0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A44 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A45 2.00376 -0.00000 0.00000 0.00000 0.00000 2.00376 A46 2.07385 0.00000 0.00000 0.00000 0.00000 2.07385 A47 2.20548 -0.00000 0.00000 -0.00000 -0.00000 2.20548 A48 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 A49 2.11168 0.00000 0.00000 -0.00000 -0.00000 2.11168 A50 2.12498 0.00000 0.00000 -0.00000 -0.00000 2.12498 A51 2.06630 -0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12003 -0.00000 0.00000 0.00000 0.00000 2.12003 A53 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A54 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21416 -0.00000 0.00000 0.00000 0.00000 2.21416 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11087 -0.00000 0.00000 0.00000 0.00000 2.11087 A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25126 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08399 0.00000 0.00000 0.00000 0.00000 2.08399 A62 2.13095 -0.00000 0.00000 -0.00000 -0.00000 2.13095 A63 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00264 -0.00000 0.00000 -0.00000 -0.00000 2.00264 A67 2.12366 0.00000 0.00000 0.00000 0.00000 2.12366 A68 2.15687 0.00000 0.00000 0.00000 0.00000 2.15687 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A74 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A75 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A76 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A77 2.09560 -0.00000 0.00000 -0.00000 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0.00000 0.00001 0.00001 1.05835 D12 3.12149 0.00000 0.00000 0.00001 0.00001 3.12150 D13 1.97329 0.00000 0.00000 0.00002 0.00002 1.97331 D14 -2.22357 0.00000 0.00000 0.00002 0.00002 -2.22355 D15 -0.16042 0.00000 0.00000 0.00002 0.00002 -0.16040 D16 -0.01601 -0.00000 0.00000 0.00000 0.00000 -0.01601 D17 3.13210 0.00000 0.00000 -0.00000 -0.00000 3.13210 D18 -3.02900 -0.00000 0.00000 -0.00001 -0.00001 -3.02901 D19 0.11911 -0.00000 0.00000 -0.00001 -0.00001 0.11910 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00636 D21 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13802 D22 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D25 3.13551 0.00000 0.00000 0.00000 0.00000 3.13551 D26 0.01438 -0.00000 0.00000 -0.00000 -0.00000 0.01437 D27 -3.13407 -0.00000 0.00000 -0.00000 -0.00000 -3.13407 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 -0.92101 0.00000 0.00000 0.00001 0.00001 -0.92100 D31 1.25063 0.00000 0.00000 0.00001 0.00001 1.25064 D32 -2.98689 0.00000 0.00000 0.00001 0.00001 -2.98688 D33 -2.99181 0.00000 0.00000 0.00001 0.00001 -2.99180 D34 -0.82017 -0.00000 0.00000 0.00001 0.00001 -0.82016 D35 1.22549 0.00000 0.00000 0.00001 0.00001 1.22550 D36 1.17501 0.00000 0.00000 0.00001 0.00001 1.17502 D37 -2.93653 -0.00000 0.00000 0.00001 0.00001 -2.93652 D38 -0.89087 0.00000 0.00000 0.00001 0.00001 -0.89086 D39 1.23023 0.00000 0.00000 0.00000 0.00000 1.23023 D40 -0.85392 0.00000 0.00000 0.00000 0.00000 -0.85392 D41 -2.96111 0.00000 0.00000 0.00000 0.00000 -2.96111 D42 -2.99817 -0.00000 0.00000 0.00000 0.00000 -2.99817 D43 1.20087 -0.00000 0.00000 0.00000 0.00000 1.20087 D44 -0.90632 0.00000 0.00000 0.00000 0.00000 -0.90632 D45 -0.88798 -0.00000 0.00000 0.00000 0.00000 -0.88798 D46 -2.97212 -0.00000 0.00000 0.00000 0.00000 -2.97212 D47 1.20387 0.00000 0.00000 0.00000 0.00000 1.20387 D48 -3.07140 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0.96000 D67 -0.10475 0.00000 0.00000 0.00002 0.00002 -0.10472 D68 3.02622 0.00000 0.00000 0.00002 0.00002 3.02625 D69 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D70 3.13090 -0.00000 0.00000 0.00000 0.00000 3.13090 D71 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13281 -0.00000 0.00000 -0.00000 -0.00000 -3.13281 D74 0.01622 0.00000 0.00000 -0.00000 -0.00000 0.01622 D75 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13139 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 3.13449 0.00000 0.00000 0.00000 0.00000 3.13449 D84 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D85 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D86 -3.12333 0.00000 0.00000 0.00000 0.00000 -3.12333 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 0.00000 0.00003 0.00003 -2.92632 D90 0.21687 0.00000 0.00000 0.00003 0.00003 0.21690 D91 0.22992 0.00000 0.00000 0.00003 0.00003 0.22995 D92 -2.91004 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 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D96 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13064 0.00000 0.00000 0.00000 0.00000 -3.13064 D102 0.02405 0.00000 0.00000 0.00000 0.00000 0.02405 D103 0.00933 -0.00000 0.00000 0.00000 0.00000 0.00933 D104 -3.11917 0.00000 0.00000 0.00000 0.00000 -3.11917 D105 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D106 -0.00623 0.00000 0.00000 -0.00000 -0.00000 -0.00623 D107 -0.00719 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13695 0.00000 0.00000 0.00000 0.00000 3.13695 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 3.12347 0.00000 0.00000 -0.00000 -0.00000 3.12347 D112 -0.01142 -0.00000 0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 -0.00000 0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 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 0.000041 0.000004 NO Predicted change in Energy=-1.982745D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701444 2.596208 2 9 0 -3.549692 -0.999407 1.766641 3 9 0 -6.991878 -0.956883 -1.398857 4 8 0 -0.814834 0.236320 -1.265776 5 7 0 -2.119045 2.019098 0.700570 6 7 0 1.555734 -1.052735 0.249913 7 7 0 -1.848857 2.725702 -0.421732 8 7 0 -3.658625 3.572125 0.623461 9 7 0 8.633002 0.990650 -1.670350 10 6 0 -1.514116 -0.222438 -0.134674 11 6 0 -0.878729 -1.580940 0.288763 12 6 0 -1.367038 0.817490 1.003881 13 6 0 -2.998752 -0.433058 -0.467699 14 6 0 -0.818898 -2.561916 -0.886635 15 6 0 0.489460 -1.408495 0.897812 16 6 0 -3.943045 -0.805897 0.487405 17 6 0 -3.470904 -0.247748 -1.767057 18 6 0 2.658962 -0.984297 1.074907 19 6 0 -5.286150 -0.988198 0.208272 20 6 0 -4.810070 -0.420052 -2.100270 21 6 0 -3.203615 2.529754 1.300459 22 6 0 2.417500 -1.300439 2.383292 23 6 0 -5.695416 -0.787372 -1.100575 24 6 0 3.953999 -0.573949 0.498521 25 6 0 -2.799190 3.644532 -0.422066 26 6 0 5.152194 -0.726494 1.207417 27 6 0 3.990391 -0.016963 -0.785697 28 6 0 6.357600 -0.323721 0.655658 29 6 0 5.190406 0.387311 -1.349017 30 6 0 6.379632 0.236310 -0.627154 31 6 0 7.625814 0.653210 -1.204213 32 1 0 -1.530262 -1.997719 1.061592 33 1 0 -0.312867 1.081552 1.107253 34 1 0 -1.734977 0.429384 1.952516 35 1 0 -0.160209 -2.178895 -1.666828 36 1 0 -1.815024 -2.714675 -1.308646 37 1 0 -0.436373 -3.527147 -0.546774 38 1 0 -1.012609 1.183146 -1.366239 39 1 0 -2.758068 0.032888 -2.532529 40 1 0 -5.983066 -1.274474 0.985465 41 1 0 -5.163982 -0.273767 -3.113425 42 1 0 -3.612928 2.120649 2.212708 43 1 0 3.102403 -1.307248 3.218164 44 1 0 -2.866861 4.390491 -1.200686 45 1 0 5.152727 -1.174156 2.194952 46 1 0 3.064088 0.097121 -1.336003 47 1 0 7.280625 -0.446620 1.210543 48 1 0 5.210048 0.820229 -2.342695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447604 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599968 4.266383 6.292639 0.000000 5 N 5.073718 3.506370 6.083466 2.957326 0.000000 6 N 2.560116 5.326226 8.705705 3.094926 4.810743 7 N 5.960694 4.643087 6.400537 2.824648 1.353460 8 N 7.159181 4.713558 5.975973 4.773254 2.188183 9 N 9.348064 12.813714 15.748125 9.486532 11.058277 10 C 3.851086 2.891756 5.669519 1.406714 2.467398 11 C 2.834504 3.107467 6.372448 2.392301 3.829914 12 C 3.663059 2.940561 6.368703 2.407079 1.449612 13 C 5.014761 2.369928 4.133582 2.419605 2.855136 14 C 3.920881 4.115646 6.398764 2.823807 5.019491 15 C 1.745062 4.151743 7.838945 3.014583 4.311797 16 C 5.234197 1.352264 3.588337 3.734376 3.369423 17 C 6.251245 3.613616 3.610499 2.745962 3.613211 18 C 2.534357 6.247089 9.962880 4.363023 5.655959 19 C 6.542502 2.333222 2.343790 4.864660 4.395081 20 C 7.399935 4.108187 2.353817 4.133898 4.586477 21 C 5.942794 3.576601 5.813250 4.189472 1.340496 22 C 1.715573 6.006518 10.146875 5.111291 5.867803 23 C 7.497607 3.587481 1.341089 4.989520 4.889869 24 C 3.981632 7.621976 11.115705 5.148888 6.606556 25 C 7.097839 5.188436 6.301252 4.033042 2.089245 26 C 4.705682 8.724107 12.422730 6.530629 7.788844 27 C 4.968923 8.020754 11.039459 4.835785 6.609066 28 C 6.079666 9.992261 13.521483 7.446434 8.794563 29 C 6.287191 9.381878 12.256320 6.007715 7.764767 30 C 6.759469 10.288281 13.446803 7.222754 8.784571 31 C 8.190512 11.681141 14.707386 8.451161 10.022780 32 H 2.775304 2.360470 6.080000 3.304452 4.075760 33 H 3.334629 3.904129 7.419232 2.568590 2.075251 34 H 3.345913 2.317150 6.386583 3.352810 2.059628 35 H 4.387930 4.966740 6.945273 2.534293 5.202380 36 H 4.787612 3.925380 5.467886 3.116181 5.151503 37 H 3.827565 4.629699 7.092738 3.850179 5.928582 38 H 5.212962 4.584242 6.350783 0.972465 2.488919 39 H 6.458362 4.491678 4.493329 2.328563 3.847896 40 H 6.948921 2.570449 2.608363 5.836198 5.085218 41 H 8.352749 5.191101 2.597613 4.752797 5.392163 42 H 5.822804 3.152416 5.825110 4.845603 2.128041 43 H 2.452463 6.815574 11.105590 6.150858 6.683291 44 H 8.043921 6.190500 6.756437 4.633809 3.130097 45 H 4.439358 8.714706 12.667048 7.041155 8.081381 46 H 4.898131 7.387210 10.111247 3.882054 5.891222 47 H 6.780328 10.858665 14.518047 8.493234 9.731066 48 H 7.108233 9.845343 12.366728 6.148164 8.025856 6 7 8 9 10 6 N 0.000000 7 N 5.130197 0.000000 8 N 6.979857 2.254800 0.000000 9 N 7.612526 10.697607 12.767524 0.000000 10 C 3.203323 2.980936 4.424070 10.334113 0.000000 11 C 2.491409 4.471366 5.864633 10.046105 1.558378 12 C 3.550888 2.430184 3.603346 10.352888 1.548996 13 C 4.652129 3.361865 4.203278 11.780111 1.536037 14 C 3.034509 5.407019 6.926102 10.127850 2.553807 15 C 1.297412 4.929554 6.487561 8.869533 2.546974 16 C 5.509438 4.205276 4.389360 12.885668 2.574316 17 C 5.475697 3.644494 4.510127 12.167477 2.548398 18 C 1.379280 6.026977 7.802352 6.864838 4.411134 19 C 6.842315 5.099504 4.859810 14.184070 3.864225 20 C 6.815212 4.634872 4.968099 13.523723 3.842647 21 C 6.048907 2.199934 1.323592 12.300409 3.533917 22 C 2.314152 6.502289 7.984872 7.766181 4.791642 23 C 7.380610 5.253430 5.111362 14.449552 4.328439 24 C 2.458194 6.738523 8.669347 5.389345 5.515866 25 C 6.440592 1.321886 1.355359 11.802386 4.085029 26 C 3.736010 7.974114 9.820879 4.831786 6.818722 27 C 2.841280 6.461540 8.565905 4.832362 5.546679 28 C 4.873809 8.820753 10.747252 3.509321 7.911940 29 C 4.223879 7.475235 9.609321 3.509806 6.840836 30 C 5.069603 8.599261 10.651680 2.595181 7.922388 31 C 6.470750 9.730204 11.798263 1.159990 9.243862 32 H 3.327940 4.961094 5.978716 10.940100 2.140779 33 H 2.963423 2.720347 4.198941 9.367599 2.164664 34 H 3.990527 3.305011 3.917095 10.997052 2.197728 35 H 2.808308 5.334498 7.110455 9.347009 2.829892 36 H 4.068558 5.512300 6.830501 11.091506 2.771282 37 H 3.275045 6.411619 7.883655 10.194433 3.500351 38 H 3.769284 1.992707 4.082588 9.652323 1.934924 39 H 5.246851 3.540250 4.826745 11.463731 2.713359 40 H 7.577843 5.922272 5.387355 15.027095 4.725781 41 H 7.554695 5.218436 5.569676 13.929751 4.711381 42 H 6.374793 3.227741 2.152807 12.896427 3.924954 43 H 3.356705 7.350408 8.732254 7.730810 5.807803 44 H 7.161864 2.101101 2.150378 12.001098 4.923963 45 H 4.091000 8.430783 10.130977 5.633760 7.125989 46 H 2.472333 5.646446 7.817290 5.650043 4.743971 47 H 5.836486 9.801805 11.668855 3.492021 8.899851 48 H 4.856297 7.559700 9.748045 3.492520 7.153803 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910869 3.075599 0.000000 15 C 1.507521 2.900490 3.870881 2.495282 0.000000 16 C 3.167047 3.088357 1.393887 3.838213 4.492066 17 C 3.566954 3.638555 1.394847 3.628174 4.912570 18 C 3.672774 4.411367 5.890096 4.293256 2.217667 19 C 4.447829 4.387817 2.448940 4.861250 5.831791 20 C 4.744532 4.798097 2.438510 4.689344 6.168512 21 C 4.829744 2.528403 3.456386 6.032857 5.413939 22 C 3.915464 4.550947 6.181932 4.770536 2.436321 23 C 5.075479 5.073379 2.792502 5.193766 6.529321 24 C 4.940980 5.523126 7.020981 5.352683 3.585935 25 C 5.612397 3.475133 4.082725 6.531261 6.171740 26 C 6.160035 6.702663 8.326466 6.588457 4.722506 27 C 5.225784 5.709724 7.008736 5.442080 4.126389 28 C 7.353888 7.816243 9.424182 7.674002 5.972474 29 C 6.587164 6.980061 8.277200 6.709953 5.511085 30 C 7.538242 7.937817 9.403593 7.727628 6.302779 31 C 8.918949 9.261428 10.705318 9.041629 7.719889 32 H 1.093373 2.820527 2.635025 2.149406 2.110281 33 H 2.842356 1.091646 3.462441 4.184079 2.624486 34 H 2.746386 1.088997 2.863280 4.224672 3.072184 35 H 2.167524 4.191354 3.541636 1.090540 2.755534 36 H 2.171110 4.245546 2.704474 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726295 38 H 3.224458 2.424210 2.713716 3.780613 3.754830 39 H 3.754470 3.880304 2.130390 3.633505 4.938751 40 H 5.160773 5.067975 3.424295 5.641888 6.474507 41 H 5.625564 5.706123 3.422494 5.392029 7.024175 42 H 4.987902 2.864176 3.752760 6.272076 5.568967 43 H 4.950324 5.421573 7.181496 5.813791 3.495962 44 H 6.467543 4.458242 4.880705 7.254567 7.021170 45 H 6.338572 6.920451 8.607296 6.861659 4.845983 46 H 4.582746 5.062496 6.147607 4.727578 3.726328 47 H 8.289235 8.742011 10.415483 8.629885 6.866071 48 H 7.054317 7.379542 8.512975 7.064504 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796655 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512034 4.146759 6.838804 4.231525 4.779854 22 C 6.655486 7.280580 1.367523 8.010894 8.550741 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900457 7.769712 1.475712 9.253982 9.142554 25 C 4.684214 4.172535 7.311526 5.295704 4.835375 26 C 9.124040 9.134249 2.510025 10.489318 10.501495 27 C 8.073576 7.529094 2.484006 9.380058 8.907228 28 C 10.313297 10.122984 3.780483 11.671272 11.503099 29 C 9.392344 8.694616 3.763632 10.680608 10.061100 30 C 10.434850 9.928078 4.269692 11.759584 11.305322 31 C 11.782575 11.147451 5.704860 13.092293 12.514233 32 H 2.751664 3.850940 4.310081 3.981706 4.821156 33 H 4.138221 4.472348 3.619468 5.461280 5.724321 34 H 2.923702 4.160189 4.698446 4.202707 5.157791 35 H 4.564613 3.834067 4.109977 5.586504 4.990251 36 H 3.376049 3.006294 5.356500 4.162989 3.855160 37 H 4.557573 4.631622 4.321694 5.526001 5.585392 38 H 3.997468 2.872512 4.912987 5.045490 4.186855 39 H 3.350781 1.082977 6.587297 3.865981 2.145394 40 H 2.151584 3.865424 8.647361 1.082440 3.409944 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413257 4.633358 7.090267 4.059847 5.146852 43 H 7.572763 8.317651 2.212348 8.917906 9.574971 44 H 5.568687 4.711571 8.037499 6.063696 5.265608 45 H 9.261987 9.535342 2.740330 10.627870 10.875428 46 H 7.296587 6.558266 2.673216 8.560910 7.928048 47 H 11.252679 11.158003 4.654811 12.618308 12.535833 48 H 9.717658 8.765322 4.630805 10.952078 10.099497 21 22 23 24 25 21 C 0.000000 22 C 6.887658 0.000000 23 C 4.793470 8.844205 0.000000 24 C 7.842673 2.537908 9.783346 0.000000 25 C 2.091263 7.715997 5.337628 8.015524 0.000000 26 C 8.968353 3.031608 11.090589 1.400527 9.218763 27 C 7.911482 3.763481 9.721499 1.400276 7.722512 28 C 9.998747 4.411699 12.189115 2.421695 10.037695 29 C 9.059215 4.946477 10.951836 2.422007 8.677694 30 C 10.040627 5.207962 12.127606 2.794165 9.793304 31 C 11.272592 6.619174 13.399298 4.229356 10.873843 32 H 4.832720 4.221127 4.846485 5.693969 5.970462 33 H 3.238988 3.841491 6.110582 4.617075 3.884519 34 H 2.644548 4.518951 5.146546 5.956948 4.136226 35 H 6.343382 4.880547 5.735460 4.918465 6.513521 36 H 6.019937 5.791781 4.337653 6.413282 6.495700 37 H 6.910568 4.657049 5.955719 5.393458 7.551916 38 H 3.704746 5.656220 5.087455 5.588552 3.184612 39 H 4.596155 7.261512 3.369174 7.389679 4.183266 40 H 4.721940 8.516108 2.161383 9.973621 6.026179 41 H 5.584365 9.420553 2.144243 9.811923 5.309305 42 H 1.080325 6.935344 4.875570 8.213262 3.150622 43 H 7.626666 1.079884 9.814448 2.942686 8.520574 44 H 3.135517 8.553131 5.900932 8.605644 1.080409 45 H 9.184091 2.744611 11.344263 2.162192 9.659271 46 H 7.221685 4.025469 8.807194 2.146568 6.913569 47 H 10.898908 5.074873 13.184651 3.404355 11.000255 48 H 9.326563 5.884769 11.093079 3.404982 8.707089 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803858 6.149267 8.073749 7.527734 8.391017 33 H 5.757252 4.827839 6.831827 6.066403 6.965065 34 H 7.023130 6.362144 8.230360 7.672211 8.516974 35 H 6.212277 4.762124 7.163620 5.942685 7.048664 36 H 7.669783 6.422926 8.738818 7.661592 8.736425 37 H 6.492529 5.654619 7.606961 6.901248 7.786398 38 H 6.948038 5.177577 7.789654 6.253882 7.489190 39 H 8.782716 6.971055 9.663701 8.043914 9.336455 40 H 11.150944 10.207262 12.381630 11.535069 12.558635 41 H 11.193664 9.449170 12.122514 10.524424 11.819337 42 H 9.270609 8.448093 10.383197 9.653447 10.557783 43 H 2.929509 4.299333 4.257942 5.300040 5.282922 44 H 9.812632 8.162094 10.524282 8.998167 10.153018 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279432 3.311502 0.000000 34 H 9.881267 2.593546 1.778255 0.000000 35 H 8.298011 3.058455 4.283614 4.731032 0.000000 36 H 10.024120 2.492618 4.743878 4.530639 1.775885 37 H 9.105299 2.474386 4.898078 4.856641 1.774421 38 H 8.656179 4.034877 2.572572 3.479096 3.481417 39 H 10.486859 4.306806 4.508516 4.617310 3.519985 40 H 13.918056 4.511801 6.141405 4.678096 6.462067 41 H 12.964692 5.797129 6.571478 6.157617 5.546161 42 H 11.837991 4.756419 3.632101 2.540625 6.742266 43 H 6.622844 5.156465 4.671870 5.293203 5.938649 44 H 11.138380 6.907505 4.774783 5.187891 7.120399 45 H 4.583639 6.828258 6.011990 7.076057 6.644557 46 H 4.597385 5.589711 4.282806 5.827159 3.960528 47 H 2.675785 8.947616 7.746425 9.088399 8.163704 48 H 2.675810 8.059887 6.517133 8.175266 6.187989 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979974 4.815644 0.000000 39 H 3.152193 4.691198 2.393732 0.000000 40 H 4.970885 6.179652 6.022944 4.948343 0.000000 41 H 4.520041 6.286689 4.733830 2.493973 4.298048 42 H 6.246018 7.042928 4.522105 5.254218 4.318627 43 H 6.830369 5.623669 6.644707 8.319348 9.355841 44 H 7.183411 8.308060 3.708466 4.557887 6.825087 45 H 7.949714 6.655199 7.500022 9.294445 11.201733 46 H 5.631401 5.100140 4.218984 5.944182 9.440418 47 H 9.706762 8.492931 8.835931 10.724545 13.291408 48 H 7.931989 7.348951 6.309250 8.009171 11.863821 41 42 43 44 45 41 H 0.000000 42 H 6.042076 0.000000 43 H 10.463757 7.606384 0.000000 44 H 5.539912 4.166540 9.360693 0.000000 45 H 11.637184 9.364442 2.295323 10.334866 0.000000 46 H 8.426026 7.827551 4.765937 7.323080 4.294904 47 H 13.175539 11.236757 4.714739 11.497093 2.454856 48 H 10.459988 10.014374 6.315970 8.904348 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833754 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9417004985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8995832283 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.11D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3031 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1607 720. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 4 cycles NFock= 4 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 0.000000625 -0.000003582 -0.000002340 2 9 0.000000402 -0.000002247 -0.000000414 3 9 -0.000000361 0.000002000 0.000000453 4 8 -0.000000331 0.000001834 0.000000579 5 7 0.000000244 -0.000001001 0.000003379 6 7 -0.000000227 -0.000000632 -0.000001544 7 7 0.000000162 0.000000696 0.000004101 8 7 0.000000220 -0.000000585 0.000005671 9 7 -0.000000738 0.000001780 -0.000000369 10 6 -0.000000116 0.000000287 0.000000254 11 6 0.000000101 -0.000000595 -0.000001830 12 6 0.000000200 -0.000001360 0.000001476 13 6 -0.000000066 0.000000725 0.000000266 14 6 -0.000000318 0.000001167 -0.000002974 15 6 0.000000405 -0.000000851 -0.000001975 16 6 0.000000104 -0.000000569 -0.000000065 17 6 -0.000000387 0.000002383 0.000000516 18 6 0.000000191 -0.000001538 -0.000001882 19 6 -0.000000025 -0.000000161 -0.000000082 20 6 -0.000000491 0.000002870 0.000000656 21 6 0.000000359 -0.000001893 0.000004269 22 6 0.000000479 -0.000003123 -0.000001936 23 6 -0.000000201 0.000001539 0.000000525 24 6 0.000000106 -0.000000785 -0.000001565 25 6 -0.000000023 0.000000473 0.000005349 26 6 0.000000291 -0.000001825 -0.000001932 27 6 -0.000000237 0.000000888 -0.000000766 28 6 0.000000203 -0.000001063 -0.000001737 29 6 -0.000000252 0.000001628 -0.000000600 30 6 -0.000000103 0.000000612 -0.000001048 31 6 0.000000175 0.000001497 -0.000000961 32 1 0.000000171 -0.000001350 -0.000002166 33 1 0.000000274 -0.000001514 0.000001573 34 1 0.000000502 -0.000002500 0.000001071 35 1 -0.000000433 0.000002167 -0.000002700 36 1 -0.000000369 0.000001742 -0.000003031 37 1 -0.000000216 0.000000698 -0.000004416 38 1 -0.000000211 0.000001701 0.000001941 39 1 -0.000000636 0.000003362 0.000000799 40 1 0.000000210 -0.000001171 -0.000000204 41 1 -0.000000719 0.000004216 0.000000924 42 1 0.000000562 -0.000002863 0.000003716 43 1 0.000000698 -0.000004341 -0.000002306 44 1 -0.000000134 0.000001638 0.000006530 45 1 0.000000470 -0.000003017 -0.000002625 46 1 -0.000000312 0.000001608 -0.000000464 47 1 0.000000261 -0.000001797 -0.000002115 48 1 -0.000000506 0.000002852 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006530 RMS 0.000001802 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 0.000000069 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 123 124 125 127 143 DE= 3.46D-11 DEPred=-1.98D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00301 0.00359 0.00488 0.00502 0.00570 Eigenvalues --- 0.00786 0.00981 0.01202 0.01465 0.01502 Eigenvalues --- 0.01701 0.01854 0.01919 0.02077 0.02102 Eigenvalues --- 0.02151 0.02165 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02226 0.02244 0.02254 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02476 Eigenvalues --- 0.02515 0.02601 0.02785 0.03648 0.03965 Eigenvalues --- 0.05017 0.05159 0.05291 0.05509 0.05617 Eigenvalues --- 0.05698 0.05982 0.06389 0.06537 0.06925 Eigenvalues --- 0.08054 0.08306 0.08430 0.09326 0.12307 Eigenvalues --- 0.14630 0.15159 0.15507 0.15904 0.15973 Eigenvalues --- 0.15996 0.16002 0.16007 0.16009 0.16012 Eigenvalues --- 0.16041 0.16109 0.16182 0.16473 0.17006 Eigenvalues --- 0.17343 0.19442 0.21839 0.22133 0.22269 Eigenvalues --- 0.22859 0.23159 0.23293 0.24057 0.24097 Eigenvalues --- 0.24693 0.24714 0.24893 0.24940 0.25064 Eigenvalues --- 0.25521 0.25886 0.26327 0.26981 0.27565 Eigenvalues --- 0.28780 0.29453 0.30030 0.31367 0.31842 Eigenvalues --- 0.32722 0.33304 0.33760 0.34507 0.34524 Eigenvalues --- 0.34598 0.34688 0.34874 0.34993 0.35206 Eigenvalues --- 0.35467 0.35491 0.35578 0.35615 0.35666 Eigenvalues --- 0.35740 0.35792 0.36060 0.36072 0.36575 Eigenvalues --- 0.37052 0.40677 0.41637 0.42373 0.42693 Eigenvalues --- 0.42969 0.43710 0.44334 0.46085 0.46560 Eigenvalues --- 0.46745 0.46981 0.47636 0.47864 0.48001 Eigenvalues --- 0.48292 0.49282 0.50015 0.50481 0.52251 Eigenvalues --- 0.52542 0.53731 0.55687 0.56523 0.61323 Eigenvalues --- 0.63944 0.66427 1.32068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-6.62132544D-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= 3.00871067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003927 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 -0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91076 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 0.00000 0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96069 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 -0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A44 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A45 2.00376 0.00000 0.00000 -0.00000 -0.00000 2.00376 A46 2.07385 -0.00000 0.00000 -0.00000 -0.00000 2.07385 A47 2.20548 0.00000 0.00000 0.00000 0.00000 2.20548 A48 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 A49 2.11168 -0.00000 0.00000 0.00000 0.00000 2.11168 A50 2.12498 -0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12003 0.00000 0.00000 -0.00000 -0.00000 2.12003 A53 2.09686 -0.00000 0.00000 -0.00000 -0.00000 2.09686 A54 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21416 0.00000 0.00000 0.00000 0.00000 2.21416 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11087 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09560 A78 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A81 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09343 0.00000 0.00000 -0.00000 -0.00000 2.09343 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84308 0.00000 0.00000 0.00001 0.00001 -2.84307 D6 -0.75733 -0.00000 0.00000 0.00001 0.00001 -0.75732 D7 1.35588 -0.00000 0.00000 0.00001 0.00001 1.35589 D8 3.03743 -0.00000 0.00000 -0.00001 -0.00001 3.03742 D9 0.00984 -0.00000 0.00000 0.00000 0.00000 0.00984 D10 -1.02798 -0.00000 0.00000 -0.00001 -0.00001 -1.02799 D11 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0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 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 0.000039 0.000004 NO Predicted change in Energy=-2.205652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701402 2.596215 2 9 0 -3.549698 -0.999450 1.766626 3 9 0 -6.991869 -0.956884 -1.398887 4 8 0 -0.814831 0.236344 -1.265753 5 7 0 -2.119064 2.019093 0.700598 6 7 0 1.555740 -1.052735 0.249912 7 7 0 -1.848857 2.725715 -0.421689 8 7 0 -3.658660 3.572103 0.623474 9 7 0 8.633016 0.990593 -1.670382 10 6 0 -1.514118 -0.222430 -0.134662 11 6 0 -0.878724 -1.580933 0.288765 12 6 0 -1.367055 0.817486 1.003905 13 6 0 -2.998751 -0.433054 -0.467700 14 6 0 -0.818891 -2.561901 -0.886639 15 6 0 0.489464 -1.408481 0.897814 16 6 0 -3.943046 -0.805919 0.487391 17 6 0 -3.470897 -0.247720 -1.767057 18 6 0 2.658966 -0.984282 1.074907 19 6 0 -5.286148 -0.988222 0.208249 20 6 0 -4.810062 -0.420025 -2.100279 21 6 0 -3.203653 2.529729 1.300468 22 6 0 2.417499 -1.300398 2.383297 23 6 0 -5.695410 -0.787371 -1.100596 24 6 0 3.954005 -0.573948 0.498516 25 6 0 -2.799202 3.644533 -0.422033 26 6 0 5.152195 -0.726448 1.207431 27 6 0 3.990406 -0.017020 -0.785728 28 6 0 6.357603 -0.323690 0.655665 29 6 0 5.190422 0.387239 -1.349054 30 6 0 6.379642 0.236282 -0.627172 31 6 0 7.625826 0.653167 -1.204239 32 1 0 -1.530254 -1.997719 1.061593 33 1 0 -0.312886 1.081551 1.107289 34 1 0 -1.735001 0.429369 1.952533 35 1 0 -0.160207 -2.178871 -1.666832 36 1 0 -1.815018 -2.714663 -1.308648 37 1 0 -0.436359 -3.527132 -0.546786 38 1 0 -1.012602 1.183173 -1.366204 39 1 0 -2.758061 0.032936 -2.532521 40 1 0 -5.983066 -1.274519 0.985433 41 1 0 -5.163970 -0.273720 -3.113432 42 1 0 -3.612982 2.120607 2.212703 43 1 0 3.102399 -1.307193 3.218172 44 1 0 -2.866864 4.390501 -1.200646 45 1 0 5.152723 -1.174063 2.194987 46 1 0 3.064107 0.097030 -1.336048 47 1 0 7.280623 -0.446553 1.210566 48 1 0 5.210071 0.820110 -2.342752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447600 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599947 4.266382 6.292641 0.000000 5 N 5.073686 3.506385 6.083462 2.957323 0.000000 6 N 2.560116 5.326233 8.705708 3.094926 4.810762 7 N 5.960655 4.643106 6.400548 2.824645 1.353460 8 N 7.159154 4.713573 5.975948 4.773241 2.188183 9 N 9.348065 12.813735 15.748124 9.486538 11.058326 10 C 3.851071 2.891754 5.669519 1.406714 2.467396 11 C 2.834504 3.107458 6.372452 2.392301 3.829913 12 C 3.663030 2.940567 6.368700 2.407079 1.449611 13 C 5.014755 2.369928 4.133583 2.419605 2.855135 14 C 3.920894 4.115625 6.398761 2.823813 5.019490 15 C 1.745063 4.151743 7.838949 3.014574 4.311795 16 C 5.234195 1.352264 3.588337 3.734376 3.369430 17 C 6.251242 3.613616 3.610499 2.745963 3.613201 18 C 2.534357 6.247097 9.962883 4.363013 5.655965 19 C 6.542504 2.333222 2.343790 4.864661 4.395085 20 C 7.399937 4.108187 2.353817 4.133899 4.586467 21 C 5.942771 3.576612 5.813223 4.189461 1.340495 22 C 1.715573 6.006521 10.146878 5.111272 5.867785 23 C 7.497610 3.587480 1.341089 4.989521 4.889866 24 C 3.981633 7.621989 11.115707 5.148884 6.606577 25 C 7.097803 5.188454 6.301249 4.033032 2.089245 26 C 4.705682 8.724114 12.422733 6.530620 7.788843 27 C 4.968924 8.020776 11.039460 4.835795 6.609125 28 C 6.079666 9.992272 13.521484 7.446428 8.794574 29 C 6.287193 9.381901 12.256320 6.007726 7.764832 30 C 6.759470 10.288299 13.446803 7.222758 8.784611 31 C 8.190514 11.681161 14.707385 8.451166 10.022826 32 H 2.775306 2.360458 6.080011 3.304453 4.075756 33 H 3.334586 3.904132 7.419229 2.568590 2.075250 34 H 3.345893 2.317156 6.386578 3.352811 2.059628 35 H 4.387942 4.966721 6.945262 2.534297 5.202379 36 H 4.787621 3.925351 5.467881 3.116193 5.151501 37 H 3.827588 4.629679 7.092740 3.850182 5.928581 38 H 5.212930 4.584247 6.350791 0.972465 2.488913 39 H 6.458359 4.491678 4.493329 2.328566 3.847882 40 H 6.948924 2.570449 2.608363 5.836198 5.085226 41 H 8.352751 5.191101 2.597613 4.752799 5.392150 42 H 5.822791 3.152420 5.825068 4.845592 2.128041 43 H 2.452463 6.815577 11.105594 6.150836 6.683265 44 H 8.043882 6.190520 6.756441 4.633800 3.130097 45 H 4.439358 8.714706 12.667052 7.041141 8.081356 46 H 4.898133 7.387237 10.111248 3.882075 5.891308 47 H 6.780327 10.858672 14.518048 8.493226 9.731063 48 H 7.108235 9.845371 12.366727 6.148182 8.025942 6 7 8 9 10 6 N 0.000000 7 N 5.130206 0.000000 8 N 6.979874 2.254800 0.000000 9 N 7.612526 10.697642 12.767586 0.000000 10 C 3.203331 2.980938 4.424060 10.334127 0.000000 11 C 2.491409 4.471366 5.864627 10.046104 1.558379 12 C 3.550910 2.430183 3.603345 10.352931 1.548996 13 C 4.652134 3.361873 4.203263 11.780119 1.536037 14 C 3.034502 5.407022 6.926091 10.127833 2.553808 15 C 1.297411 4.929545 6.487559 8.869533 2.546972 16 C 5.509443 4.205293 4.389359 12.885681 2.574315 17 C 5.475700 3.644495 4.510093 12.167476 2.548399 18 C 1.379280 6.026968 7.802361 6.864839 4.411135 19 C 6.842319 5.099521 4.859804 14.184078 3.864225 20 C 6.815214 4.634875 4.968062 13.523719 3.842647 21 C 6.048929 2.199934 1.323593 12.300472 3.533908 22 C 2.314152 6.502256 7.984858 7.766183 4.791633 23 C 7.380614 5.253441 5.111338 14.449553 4.328439 24 C 2.458194 6.738528 8.669372 5.389345 5.515873 25 C 6.440602 1.321886 1.355359 11.802430 4.085025 26 C 3.736013 7.974095 9.820881 4.831786 6.818722 27 C 2.841276 6.461587 8.565971 4.832362 5.546698 28 C 4.873811 8.820746 10.747268 3.509321 7.911945 29 C 4.223877 7.475288 9.609395 3.509806 6.840856 30 C 5.069603 8.599285 10.651729 2.595181 7.922401 31 C 6.470750 9.730235 11.798320 1.159990 9.243876 32 H 3.327939 4.961094 5.978710 10.940098 2.140779 33 H 2.963450 2.720341 4.198944 9.367651 2.164664 34 H 3.990554 3.305011 3.917096 10.997102 2.197729 35 H 2.808302 5.334499 7.110442 9.346993 2.829891 36 H 4.068552 5.512309 6.830486 11.091491 2.771283 37 H 3.275030 6.411621 7.883645 10.194403 3.500352 38 H 3.769282 1.992703 4.082576 9.652334 1.934924 39 H 5.246855 3.540242 4.826705 11.463726 2.713362 40 H 7.577848 5.922292 5.387358 15.027107 4.725780 41 H 7.554697 5.218435 5.569631 13.929741 4.711382 42 H 6.374821 3.227741 2.152807 12.896501 3.924943 43 H 3.356706 7.350366 8.732234 7.730814 5.807791 44 H 7.161868 2.101101 2.150378 12.001135 4.923959 45 H 4.091005 8.430740 10.130953 5.633760 7.125983 46 H 2.472327 5.646526 7.817382 5.650042 4.743999 47 H 5.836489 9.801783 11.668855 3.492022 8.899851 48 H 4.856294 7.559780 9.748146 3.492520 7.153829 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900491 3.870882 2.495284 0.000000 16 C 3.167044 3.088359 1.393887 3.838200 4.492068 17 C 3.566962 3.638550 1.394847 3.628182 4.912572 18 C 3.672774 4.411378 5.890098 4.293255 2.217667 19 C 4.447828 4.387817 2.448940 4.861238 5.831793 20 C 4.744539 4.798092 2.438510 4.689349 6.168515 21 C 4.829739 2.528403 3.456368 6.032845 5.413940 22 C 3.915464 4.550934 6.181928 4.770544 2.436321 23 C 5.075482 5.073376 2.792502 5.193762 6.529325 24 C 4.940980 5.523150 7.020985 5.352677 3.585935 25 C 5.612393 3.475132 4.082722 6.531256 6.171732 26 C 6.160039 6.702669 8.326467 6.588466 4.722509 27 C 5.225781 5.709778 7.008747 5.442053 4.126387 28 C 7.353891 7.816258 9.424185 7.674005 5.972476 29 C 6.587161 6.980117 8.277211 6.709925 5.511083 30 C 7.538242 7.937854 9.403600 7.727615 6.302779 31 C 8.918949 9.261469 10.705326 9.041614 7.719889 32 H 1.093373 2.820521 2.635032 2.149406 2.110281 33 H 2.842354 1.091646 3.462440 4.184081 2.624482 34 H 2.746388 1.088997 2.863278 4.224671 3.072193 35 H 2.167523 4.191357 3.541628 1.090540 2.755537 36 H 2.171109 4.245545 2.704470 1.092564 3.447495 37 H 2.163682 4.706011 4.018137 1.092475 2.726297 38 H 3.224457 2.424207 2.713721 3.780619 3.754816 39 H 3.754481 3.880300 2.130390 3.633523 4.938755 40 H 5.160769 5.067976 3.424295 5.641871 6.474509 41 H 5.625574 5.706116 3.422494 5.392040 7.024179 42 H 4.987896 2.864176 3.752736 6.272061 5.568973 43 H 4.950324 5.421555 7.181490 5.813801 3.495962 44 H 6.467539 4.458241 4.880705 7.254563 7.021158 45 H 6.338579 6.920436 8.607294 6.861682 4.845987 46 H 4.582739 5.062572 6.147622 4.727531 3.726324 47 H 8.289239 8.742016 10.415483 8.629896 6.866073 48 H 7.054312 7.379614 8.512989 7.064463 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630502 6.796654 0.000000 19 C 1.383863 2.783039 7.992243 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512028 4.146728 6.838820 4.231513 4.779819 22 C 6.655487 7.280576 1.367523 8.010897 8.550740 23 C 2.364915 2.384082 8.635229 1.385969 1.384973 24 C 7.900465 7.769712 1.475712 9.253989 9.142554 25 C 4.684224 4.172517 7.311522 5.295713 4.835359 26 C 9.124044 9.134247 2.510026 10.489323 10.501495 27 C 8.073590 7.529095 2.484006 9.380068 8.907226 28 C 10.313304 10.122983 3.780484 11.671278 11.503097 29 C 9.392359 8.694617 3.763632 10.680619 10.061098 30 C 10.434861 9.928078 4.269693 11.759592 11.305320 31 C 11.782587 11.147450 5.704861 13.092302 12.514229 32 H 2.751664 3.850954 4.310081 3.981710 4.821170 33 H 4.138222 4.472344 3.619477 5.461279 5.724318 34 H 2.923703 4.160184 4.698466 4.202706 5.157786 35 H 4.564597 3.834066 4.109978 5.586488 4.990247 36 H 3.376028 3.006307 5.356499 4.162970 3.855170 37 H 4.557563 4.631633 4.321691 5.525993 5.585403 38 H 3.997474 2.872517 4.912972 5.045498 4.186862 39 H 3.350781 1.082977 6.587295 3.865981 2.145394 40 H 2.151584 3.865424 8.647368 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413238 4.633320 7.090293 4.059820 5.146807 43 H 7.572763 8.317645 2.212349 8.917909 9.574969 44 H 5.568699 4.711558 8.037489 6.063710 5.265598 45 H 9.261988 9.535341 2.740332 10.627873 10.875429 46 H 7.296605 6.558270 2.673215 8.560922 7.928047 47 H 11.252683 11.158000 4.654811 12.618312 12.535831 48 H 9.717676 8.765324 4.630805 10.952090 10.099494 21 22 23 24 25 21 C 0.000000 22 C 6.887652 0.000000 23 C 4.793444 8.844207 0.000000 24 C 7.842704 2.537909 9.783349 0.000000 25 C 2.091263 7.715970 5.337625 8.015534 0.000000 26 C 8.968363 3.031606 11.090591 1.400527 9.218749 27 C 7.911550 3.763484 9.721502 1.400276 7.722565 28 C 9.998770 4.411699 12.189117 2.421696 10.037694 29 C 9.059290 4.946480 10.951839 2.422008 8.677755 30 C 10.040680 5.207964 12.127608 2.794166 9.793336 31 C 11.272652 6.619176 13.399299 4.229356 10.873883 32 H 4.832712 4.221128 4.846495 5.693969 5.970459 33 H 3.238993 3.841468 6.110580 4.617103 3.884517 34 H 2.644549 4.518950 5.146541 5.956979 4.136226 35 H 6.343371 4.880557 5.735448 4.918460 6.513513 36 H 6.019920 5.791787 4.337647 6.413277 6.495697 37 H 6.910559 4.657063 5.955721 5.393445 7.551911 38 H 3.704735 5.656189 5.087463 5.588545 3.184602 39 H 4.596121 7.261506 3.369174 7.389676 4.183238 40 H 4.721936 8.516114 2.161383 9.973629 6.026195 41 H 5.584325 9.420551 2.144243 9.811920 5.309281 42 H 1.080325 6.935350 4.875530 8.213304 3.150623 43 H 7.626654 1.079884 9.814449 2.942688 8.520539 44 H 3.135518 8.553097 5.900935 8.605647 1.080409 45 H 9.184076 2.744607 11.344266 2.162193 9.659232 46 H 7.221777 4.025473 8.807198 2.146568 6.913653 47 H 10.898917 5.074872 13.184652 3.404355 11.000238 48 H 9.326661 5.884773 11.093081 3.404982 8.707179 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149264 8.073750 7.527731 8.391016 33 H 5.757256 4.827907 6.831844 6.066473 6.965111 34 H 7.023144 6.362202 8.230383 7.672271 8.517018 35 H 6.212289 4.762093 7.163626 5.942654 7.048652 36 H 7.669791 6.422901 8.738822 7.661567 8.736414 37 H 6.492537 5.654575 7.606960 6.901202 7.786374 38 H 6.948019 5.177596 7.789641 6.253904 7.489195 39 H 8.782713 6.971053 9.663697 8.043911 9.336451 40 H 11.150951 10.207275 12.381637 11.535082 12.558645 41 H 11.193662 9.449164 12.122510 10.524416 11.819331 42 H 9.270632 8.448168 10.383233 9.653528 10.557846 43 H 2.929505 4.299338 4.257942 5.300046 5.282926 44 H 9.812609 8.162141 10.524271 8.998222 10.153043 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279482 3.311492 0.000000 34 H 9.881315 2.593540 1.778255 0.000000 35 H 8.297997 3.058455 4.283622 4.731035 0.000000 36 H 10.024106 2.492617 4.743879 4.530633 1.775885 37 H 9.105271 2.474387 4.898078 4.856641 1.774421 38 H 8.656187 4.034876 2.572566 3.479094 3.481421 39 H 10.486855 4.306822 4.508513 4.617306 3.519994 40 H 13.918067 4.511801 6.141405 4.678095 6.462047 41 H 12.964684 5.797145 6.571474 6.157611 5.546161 42 H 11.838061 4.756408 3.632109 2.540628 6.742252 43 H 6.622848 5.156466 4.671841 5.293196 5.938660 44 H 11.138412 6.907503 4.774779 5.187891 7.120392 45 H 4.583639 6.828263 6.011968 7.076052 6.644585 46 H 4.597385 5.589706 4.282903 5.827234 3.960473 47 H 2.675786 8.947618 7.746428 9.088412 8.163719 48 H 2.675810 8.059882 6.517222 8.175339 6.187943 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979988 4.815648 0.000000 39 H 3.152221 4.691218 2.393735 0.000000 40 H 4.970860 6.179638 6.022953 4.948343 0.000000 41 H 4.520059 6.286705 4.733836 2.493972 4.298048 42 H 6.245993 7.042916 4.522094 5.254180 4.318607 43 H 6.830377 5.623686 6.644671 8.319339 9.355847 44 H 7.183412 8.308056 3.708457 4.557861 6.825108 45 H 7.949736 6.655230 7.499991 9.294443 11.201737 46 H 5.631361 5.100073 4.219025 5.944181 9.440432 47 H 9.706773 8.492942 8.835911 10.724541 13.291413 48 H 7.931952 7.348889 6.309288 8.009168 11.863836 41 42 43 44 45 41 H 0.000000 42 H 6.042027 0.000000 43 H 10.463754 7.606387 0.000000 44 H 5.539893 4.166541 9.360650 0.000000 45 H 11.637185 9.364440 2.295312 10.334818 0.000000 46 H 8.426019 7.827645 4.765945 7.323158 4.294904 47 H 13.175535 11.236780 4.714736 11.497066 2.454856 48 H 10.459978 10.014476 6.315977 8.904436 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833763 0.0627194 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9418492121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8997319110 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 2.89D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3060 377. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000499 -0.000003370 -0.000002245 2 9 0.000000370 -0.000002267 -0.000000361 3 9 -0.000000326 0.000001993 0.000000455 4 8 -0.000000215 0.000001489 0.000000652 5 7 0.000000208 -0.000000771 0.000003146 6 7 0.000000278 -0.000000207 -0.000001711 7 7 -0.000000161 0.000000477 0.000004165 8 7 0.000000284 -0.000000894 0.000005634 9 7 0.000000040 0.000002058 -0.000000731 10 6 0.000000054 0.000000100 0.000000085 11 6 -0.000000014 -0.000000217 -0.000001690 12 6 0.000000310 -0.000001268 0.000001510 13 6 -0.000000156 0.000000603 0.000000227 14 6 -0.000000216 0.000001136 -0.000003129 15 6 -0.000000053 -0.000001548 -0.000001716 16 6 0.000000097 -0.000000557 -0.000000038 17 6 -0.000000430 0.000002381 0.000000628 18 6 0.000000269 -0.000001494 -0.000001685 19 6 0.000000061 -0.000000163 0.000000115 20 6 -0.000000471 0.000002849 0.000000670 21 6 0.000000378 -0.000001442 0.000004071 22 6 0.000000543 -0.000003319 -0.000002332 23 6 -0.000000309 0.000001595 0.000000270 24 6 0.000000100 -0.000000807 -0.000001514 25 6 0.000000036 0.000000695 0.000005689 26 6 0.000000236 -0.000001703 -0.000002084 27 6 -0.000000109 0.000000882 -0.000000850 28 6 0.000000112 -0.000001068 -0.000001794 29 6 -0.000000311 0.000001573 -0.000000525 30 6 -0.000000155 0.000000607 -0.000000998 31 6 -0.000000672 0.000001186 -0.000000568 32 1 0.000000215 -0.000001419 -0.000002152 33 1 0.000000301 -0.000001440 0.000001639 34 1 0.000000437 -0.000002600 0.000001079 35 1 -0.000000434 0.000002152 -0.000002713 36 1 -0.000000362 0.000001730 -0.000003037 37 1 -0.000000213 0.000000693 -0.000004415 38 1 -0.000000321 0.000001867 0.000001883 39 1 -0.000000512 0.000003373 0.000000786 40 1 0.000000189 -0.000001154 -0.000000179 41 1 -0.000000700 0.000004182 0.000000947 42 1 0.000000585 -0.000002823 0.000003736 43 1 0.000000712 -0.000004358 -0.000002306 44 1 -0.000000154 0.000001611 0.000006546 45 1 0.000000485 -0.000003098 -0.000002581 46 1 -0.000000279 0.000001664 -0.000000447 47 1 0.000000278 -0.000001851 -0.000002146 48 1 -0.000000501 0.000002939 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006546 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000446 RMS 0.000000064 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 123 124 125 127 144 DE= 4.55D-13 DEPred=-2.21D-11 R=-2.06D-02 Trust test=-2.06D-02 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00280 0.00335 0.00492 0.00502 0.00573 Eigenvalues --- 0.00792 0.00989 0.01202 0.01469 0.01502 Eigenvalues --- 0.01703 0.01854 0.01921 0.02077 0.02102 Eigenvalues --- 0.02151 0.02165 0.02180 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02226 0.02244 0.02253 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02476 Eigenvalues --- 0.02514 0.02601 0.02790 0.03657 0.03975 Eigenvalues --- 0.05021 0.05160 0.05290 0.05508 0.05617 Eigenvalues --- 0.05698 0.05987 0.06392 0.06537 0.06921 Eigenvalues --- 0.08059 0.08316 0.08430 0.09326 0.12310 Eigenvalues --- 0.14630 0.15158 0.15511 0.15905 0.15973 Eigenvalues --- 0.15996 0.16002 0.16007 0.16009 0.16012 Eigenvalues --- 0.16043 0.16109 0.16181 0.16472 0.16996 Eigenvalues --- 0.17339 0.19444 0.21820 0.22127 0.22263 Eigenvalues --- 0.22859 0.23165 0.23290 0.24058 0.24099 Eigenvalues --- 0.24704 0.24730 0.24893 0.24943 0.25062 Eigenvalues --- 0.25523 0.25887 0.26327 0.26982 0.27565 Eigenvalues --- 0.28780 0.29453 0.30036 0.31370 0.31840 Eigenvalues --- 0.32721 0.33304 0.33761 0.34507 0.34525 Eigenvalues --- 0.34598 0.34689 0.34874 0.35004 0.35211 Eigenvalues --- 0.35467 0.35492 0.35578 0.35616 0.35666 Eigenvalues --- 0.35740 0.35792 0.36060 0.36072 0.36583 Eigenvalues --- 0.37062 0.40677 0.41648 0.42389 0.42699 Eigenvalues --- 0.42971 0.43707 0.44333 0.46085 0.46577 Eigenvalues --- 0.46743 0.46979 0.47639 0.47866 0.48005 Eigenvalues --- 0.48281 0.49279 0.50023 0.50479 0.52249 Eigenvalues --- 0.52547 0.53728 0.55697 0.56521 0.61321 Eigenvalues --- 0.63936 0.66422 1.32048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-5.57816919D-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= 2.80186840D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004079 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.029879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701446 2.596207 2 9 0 -3.549692 -0.999406 1.766642 3 9 0 -6.991878 -0.956884 -1.398855 4 8 0 -0.814834 0.236319 -1.265776 5 7 0 -2.119045 2.019098 0.700568 6 7 0 1.555734 -1.052734 0.249913 7 7 0 -1.848857 2.725702 -0.421734 8 7 0 -3.658625 3.572125 0.623460 9 7 0 8.633002 0.990651 -1.670349 10 6 0 -1.514116 -0.222438 -0.134674 11 6 0 -0.878729 -1.580940 0.288763 12 6 0 -1.367037 0.817491 1.003880 13 6 0 -2.998752 -0.433058 -0.467699 14 6 0 -0.818898 -2.561916 -0.886635 15 6 0 0.489460 -1.408495 0.897812 16 6 0 -3.943045 -0.805897 0.487405 17 6 0 -3.470904 -0.247749 -1.767057 18 6 0 2.658962 -0.984297 1.074907 19 6 0 -5.286150 -0.988197 0.208273 20 6 0 -4.810071 -0.420053 -2.100269 21 6 0 -3.203614 2.529755 1.300458 22 6 0 2.417500 -1.300440 2.383291 23 6 0 -5.695416 -0.787372 -1.100574 24 6 0 3.953999 -0.573949 0.498521 25 6 0 -2.799190 3.644532 -0.422068 26 6 0 5.152194 -0.726496 1.207417 27 6 0 3.990391 -0.016961 -0.785696 28 6 0 6.357601 -0.323723 0.655657 29 6 0 5.190406 0.387314 -1.349015 30 6 0 6.379631 0.236311 -0.627153 31 6 0 7.625814 0.653211 -1.204212 32 1 0 -1.530262 -1.997718 1.061592 33 1 0 -0.312866 1.081553 1.107251 34 1 0 -1.734976 0.429385 1.952515 35 1 0 -0.160209 -2.178896 -1.666828 36 1 0 -1.815024 -2.714675 -1.308646 37 1 0 -0.436374 -3.527147 -0.546774 38 1 0 -1.012609 1.183146 -1.366240 39 1 0 -2.758069 0.032887 -2.532529 40 1 0 -5.983066 -1.274473 0.985467 41 1 0 -5.163983 -0.273768 -3.113424 42 1 0 -3.612927 2.120650 2.212707 43 1 0 3.102403 -1.307250 3.218163 44 1 0 -2.866862 4.390490 -1.200688 45 1 0 5.152728 -1.174160 2.194950 46 1 0 3.064088 0.097125 -1.336001 47 1 0 7.280626 -0.446623 1.210542 48 1 0 5.210048 0.820234 -2.342692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447604 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599969 4.266383 6.292640 0.000000 5 N 5.073720 3.506370 6.083466 2.957326 0.000000 6 N 2.560116 5.326225 8.705705 3.094926 4.810743 7 N 5.960697 4.643087 6.400537 2.824648 1.353460 8 N 7.159183 4.713558 5.975974 4.773255 2.188183 9 N 9.348064 12.813713 15.748126 9.486533 11.058276 10 C 3.851087 2.891756 5.669519 1.406714 2.467398 11 C 2.834504 3.107467 6.372448 2.392301 3.829914 12 C 3.663061 2.940561 6.368703 2.407079 1.449612 13 C 5.014761 2.369928 4.133582 2.419605 2.855136 14 C 3.920880 4.115647 6.398764 2.823807 5.019491 15 C 1.745062 4.151742 7.838945 3.014584 4.311798 16 C 5.234197 1.352264 3.588337 3.734376 3.369423 17 C 6.251245 3.613616 3.610499 2.745963 3.613211 18 C 2.534357 6.247088 9.962880 4.363023 5.655959 19 C 6.542502 2.333222 2.343790 4.864661 4.395081 20 C 7.399936 4.108187 2.353817 4.133898 4.586477 21 C 5.942796 3.576601 5.813251 4.189472 1.340496 22 C 1.715573 6.006518 10.146875 5.111292 5.867805 23 C 7.497607 3.587481 1.341089 4.989521 4.889869 24 C 3.981632 7.621976 11.115705 5.148888 6.606556 25 C 7.097841 5.188435 6.301252 4.033042 2.089245 26 C 4.705682 8.724106 12.422730 6.530630 7.788845 27 C 4.968923 8.020753 11.039459 4.835785 6.609064 28 C 6.079666 9.992261 13.521483 7.446434 8.794564 29 C 6.287191 9.381877 12.256321 6.007715 7.764765 30 C 6.759469 10.288280 13.446803 7.222754 8.784570 31 C 8.190512 11.681140 14.707386 8.451161 10.022779 32 H 2.775304 2.360470 6.079999 3.304452 4.075760 33 H 3.334631 3.904129 7.419232 2.568589 2.075251 34 H 3.345914 2.317150 6.386583 3.352810 2.059628 35 H 4.387929 4.966740 6.945274 2.534294 5.202381 36 H 4.787611 3.925381 5.467887 3.116181 5.151503 37 H 3.827564 4.629699 7.092738 3.850179 5.928582 38 H 5.212964 4.584242 6.350784 0.972465 2.488919 39 H 6.458363 4.491678 4.493329 2.328563 3.847897 40 H 6.948920 2.570449 2.608363 5.836198 5.085218 41 H 8.352749 5.191101 2.597613 4.752798 5.392163 42 H 5.822806 3.152416 5.825111 4.845603 2.128041 43 H 2.452463 6.815574 11.105590 6.150859 6.683293 44 H 8.043923 6.190500 6.756437 4.633809 3.130097 45 H 4.439358 8.714705 12.667048 7.041156 8.081383 46 H 4.898131 7.387209 10.111248 3.882054 5.891219 47 H 6.780328 10.858664 14.518047 8.493235 9.731067 48 H 7.108233 9.845342 12.366729 6.148163 8.025853 6 7 8 9 10 6 N 0.000000 7 N 5.130198 0.000000 8 N 6.979857 2.254800 0.000000 9 N 7.612526 10.697607 12.767523 0.000000 10 C 3.203323 2.980936 4.424070 10.334112 0.000000 11 C 2.491409 4.471366 5.864633 10.046105 1.558378 12 C 3.550887 2.430184 3.603346 10.352887 1.548996 13 C 4.652130 3.361865 4.203278 11.780111 1.536037 14 C 3.034510 5.407019 6.926103 10.127850 2.553808 15 C 1.297412 4.929555 6.487562 8.869533 2.546974 16 C 5.509437 4.205277 4.389361 12.885668 2.574316 17 C 5.475697 3.644495 4.510127 12.167478 2.548398 18 C 1.379280 6.026978 7.802352 6.864838 4.411134 19 C 6.842315 5.099504 4.859811 14.184070 3.864226 20 C 6.815212 4.634873 4.968100 13.523724 3.842647 21 C 6.048907 2.199934 1.323592 12.300407 3.533918 22 C 2.314152 6.502291 7.984873 7.766181 4.791643 23 C 7.380611 5.253431 5.111363 14.449553 4.328439 24 C 2.458194 6.738523 8.669347 5.389345 5.515866 25 C 6.440592 1.321886 1.355359 11.802385 4.085029 26 C 3.736010 7.974115 9.820880 4.831786 6.818722 27 C 2.841280 6.461539 8.565903 4.832362 5.546679 28 C 4.873809 8.820754 10.747253 3.509321 7.911941 29 C 4.223879 7.475234 9.609319 3.509806 6.840836 30 C 5.069603 8.599260 10.651679 2.595181 7.922388 31 C 6.470750 9.730204 11.798262 1.159990 9.243862 32 H 3.327940 4.961094 5.978716 10.940100 2.140779 33 H 2.963423 2.720347 4.198941 9.367597 2.164664 34 H 3.990526 3.305012 3.917095 10.997051 2.197728 35 H 2.808309 5.334499 7.110456 9.347010 2.829892 36 H 4.068558 5.512301 6.830502 11.091506 2.771282 37 H 3.275045 6.411620 7.883655 10.194435 3.500351 38 H 3.769284 1.992707 4.082588 9.652323 1.934924 39 H 5.246852 3.540251 4.826746 11.463732 2.713359 40 H 7.577843 5.922272 5.387355 15.027095 4.725781 41 H 7.554695 5.218437 5.569677 13.929752 4.711382 42 H 6.374793 3.227741 2.152807 12.896425 3.924954 43 H 3.356705 7.350410 8.732256 7.730810 5.807804 44 H 7.161864 2.101101 2.150378 12.001098 4.923963 45 H 4.091000 8.430786 10.130979 5.633760 7.125990 46 H 2.472333 5.646443 7.817287 5.650043 4.743970 47 H 5.836486 9.801807 11.668856 3.492021 8.899851 48 H 4.856298 7.559697 9.748042 3.492520 7.153802 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910869 3.075599 0.000000 15 C 1.507521 2.900491 3.870881 2.495282 0.000000 16 C 3.167046 3.088357 1.393887 3.838214 4.492066 17 C 3.566954 3.638555 1.394847 3.628174 4.912570 18 C 3.672774 4.411367 5.890096 4.293256 2.217667 19 C 4.447829 4.387817 2.448940 4.861250 5.831791 20 C 4.744532 4.798097 2.438510 4.689344 6.168512 21 C 4.829745 2.528403 3.456386 6.032857 5.413939 22 C 3.915463 4.550948 6.181932 4.770536 2.436321 23 C 5.075479 5.073379 2.792502 5.193766 6.529321 24 C 4.940980 5.523126 7.020981 5.352683 3.585935 25 C 5.612397 3.475133 4.082725 6.531262 6.171741 26 C 6.160035 6.702664 8.326466 6.588457 4.722506 27 C 5.225784 5.709723 7.008736 5.442082 4.126389 28 C 7.353888 7.816243 9.424183 7.674002 5.972474 29 C 6.587164 6.980059 8.277200 6.709954 5.511085 30 C 7.538242 7.937816 9.403593 7.727628 6.302779 31 C 8.918949 9.261427 10.705318 9.041629 7.719889 32 H 1.093373 2.820527 2.635025 2.149406 2.110281 33 H 2.842356 1.091646 3.462441 4.184079 2.624486 34 H 2.746386 1.088997 2.863280 4.224672 3.072184 35 H 2.167524 4.191355 3.541637 1.090540 2.755534 36 H 2.171110 4.245547 2.704475 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726295 38 H 3.224458 2.424210 2.713716 3.780613 3.754830 39 H 3.754470 3.880305 2.130390 3.633505 4.938752 40 H 5.160772 5.067975 3.424295 5.641888 6.474507 41 H 5.625564 5.706123 3.422494 5.392029 7.024175 42 H 4.987902 2.864176 3.752760 6.272077 5.568967 43 H 4.950324 5.421575 7.181496 5.813790 3.495962 44 H 6.467543 4.458242 4.880705 7.254567 7.021170 45 H 6.338572 6.920452 8.607297 6.861658 4.845982 46 H 4.582746 5.062494 6.147607 4.727580 3.726328 47 H 8.289235 8.742012 10.415483 8.629884 6.866071 48 H 7.054317 7.379540 8.512975 7.064505 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796656 0.000000 19 C 1.383863 2.783039 7.992238 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512035 4.146760 6.838804 4.231526 4.779855 22 C 6.655486 7.280580 1.367523 8.010894 8.550741 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900457 7.769713 1.475712 9.253982 9.142555 25 C 4.684214 4.172535 7.311527 5.295704 4.835375 26 C 9.124039 9.134249 2.510025 10.489318 10.501496 27 C 8.073575 7.529094 2.484006 9.380058 8.907228 28 C 10.313297 10.122985 3.780483 11.671272 11.503099 29 C 9.392343 8.694616 3.763632 10.680608 10.061101 30 C 10.434850 9.928079 4.269692 11.759584 11.305323 31 C 11.782574 11.147451 5.704860 13.092293 12.514233 32 H 2.751663 3.850940 4.310081 3.981705 4.821155 33 H 4.138221 4.472348 3.619468 5.461280 5.724321 34 H 2.923702 4.160189 4.698445 4.202708 5.157791 35 H 4.564614 3.834068 4.109976 5.586505 4.990252 36 H 3.376049 3.006294 5.356500 4.162989 3.855160 37 H 4.557573 4.631622 4.321694 5.526001 5.585392 38 H 3.997468 2.872513 4.912988 5.045490 4.186856 39 H 3.350781 1.082977 6.587298 3.865981 2.145394 40 H 2.151584 3.865424 8.647361 1.082440 3.409944 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413257 4.633358 7.090267 4.059848 5.146853 43 H 7.572763 8.317652 2.212348 8.917906 9.574972 44 H 5.568687 4.711571 8.037500 6.063696 5.265609 45 H 9.261987 9.535343 2.740330 10.627870 10.875428 46 H 7.296586 6.558267 2.673216 8.560909 7.928048 47 H 11.252679 11.158003 4.654811 12.618308 12.535833 48 H 9.717657 8.765322 4.630805 10.952078 10.099498 21 22 23 24 25 21 C 0.000000 22 C 6.887660 0.000000 23 C 4.793471 8.844205 0.000000 24 C 7.842672 2.537908 9.783346 0.000000 25 C 2.091263 7.715999 5.337628 8.015524 0.000000 26 C 8.968353 3.031608 11.090590 1.400527 9.218764 27 C 7.911480 3.763481 9.721499 1.400276 7.722510 28 C 9.998747 4.411699 12.189116 2.421695 10.037697 29 C 9.059213 4.946477 10.951837 2.422007 8.677692 30 C 10.040626 5.207962 12.127606 2.794165 9.793303 31 C 11.272591 6.619174 13.399298 4.229355 10.873842 32 H 4.832720 4.221126 4.846484 5.693969 5.970462 33 H 3.238988 3.841493 6.110582 4.617074 3.884519 34 H 2.644548 4.518951 5.146546 5.956947 4.136226 35 H 6.343382 4.880546 5.735460 4.918465 6.513522 36 H 6.019938 5.791781 4.337653 6.413282 6.495700 37 H 6.910568 4.657048 5.955719 5.393458 7.551916 38 H 3.704745 5.656221 5.087455 5.588552 3.184612 39 H 4.596156 7.261513 3.369174 7.389680 4.183266 40 H 4.721941 8.516108 2.161383 9.973620 6.026179 41 H 5.584366 9.420553 2.144243 9.811924 5.309305 42 H 1.080325 6.935345 4.875571 8.213261 3.150622 43 H 7.626668 1.079884 9.814448 2.942686 8.520577 44 H 3.135517 8.553133 5.900932 8.605644 1.080409 45 H 9.184093 2.744611 11.344264 2.162192 9.659274 46 H 7.221682 4.025469 8.807194 2.146568 6.913566 47 H 10.898908 5.074873 13.184651 3.404355 11.000257 48 H 9.326560 5.884769 11.093079 3.404982 8.707086 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803858 6.149267 8.073749 7.527734 8.391017 33 H 5.757252 4.827836 6.831827 6.066400 6.965064 34 H 7.023129 6.362142 8.230359 7.672209 8.516972 35 H 6.212276 4.762126 7.163620 5.942686 7.048664 36 H 7.669782 6.422927 8.738818 7.661593 8.736426 37 H 6.492528 5.654621 7.606961 6.901250 7.786399 38 H 6.948039 5.177577 7.789654 6.253882 7.489190 39 H 8.782717 6.971056 9.663702 8.043915 9.336456 40 H 11.150944 10.207262 12.381629 11.535069 12.558634 41 H 11.193665 9.449171 12.122515 10.524425 11.819338 42 H 9.270609 8.448091 10.383197 9.653444 10.557782 43 H 2.929509 4.299332 4.257942 5.300040 5.282922 44 H 9.812634 8.162093 10.524283 8.998165 10.153019 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279431 3.311502 0.000000 34 H 9.881266 2.593546 1.778255 0.000000 35 H 8.298011 3.058455 4.283614 4.731032 0.000000 36 H 10.024120 2.492618 4.743878 4.530639 1.775885 37 H 9.105300 2.474386 4.898078 4.856641 1.774421 38 H 8.656179 4.034877 2.572571 3.479096 3.481417 39 H 10.486860 4.306806 4.508516 4.617310 3.519986 40 H 13.918055 4.511800 6.141405 4.678096 6.462067 41 H 12.964693 5.797128 6.571479 6.157617 5.546162 42 H 11.837989 4.756419 3.632101 2.540625 6.742266 43 H 6.622844 5.156465 4.671872 5.293204 5.938648 44 H 11.138380 6.907505 4.774782 5.187891 7.120400 45 H 4.583639 6.828257 6.011992 7.076058 6.644556 46 H 4.597385 5.589711 4.282803 5.827156 3.960531 47 H 2.675785 8.947615 7.746425 9.088399 8.163703 48 H 2.675810 8.059887 6.517129 8.175263 6.187991 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979974 4.815645 0.000000 39 H 3.152193 4.691198 2.393732 0.000000 40 H 4.970886 6.179651 6.022944 4.948343 0.000000 41 H 4.520041 6.286689 4.733831 2.493973 4.298048 42 H 6.246019 7.042929 4.522105 5.254218 4.318628 43 H 6.830369 5.623667 6.644709 8.319349 9.355841 44 H 7.183411 8.308060 3.708466 4.557888 6.825087 45 H 7.949713 6.655198 7.500023 9.294446 11.201732 46 H 5.631403 5.100143 4.218982 5.944183 9.440417 47 H 9.706761 8.492931 8.835932 10.724546 13.291407 48 H 7.931990 7.348954 6.309249 8.009172 11.863820 41 42 43 44 45 41 H 0.000000 42 H 6.042077 0.000000 43 H 10.463758 7.606385 0.000000 44 H 5.539913 4.166540 9.360696 0.000000 45 H 11.637185 9.364443 2.295323 10.334869 0.000000 46 H 8.426027 7.827548 4.765937 7.323077 4.294904 47 H 13.175540 11.236757 4.714739 11.497095 2.454856 48 H 10.459990 10.014371 6.315969 8.904346 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833754 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9416378295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8995205617 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 38. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 38. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3338 2793. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000621 -0.000003557 -0.000002344 2 9 0.000000405 -0.000002241 -0.000000417 3 9 -0.000000358 0.000002001 0.000000455 4 8 -0.000000358 0.000001832 0.000000551 5 7 0.000000265 -0.000001047 0.000003428 6 7 -0.000000282 -0.000000612 -0.000001510 7 7 0.000000102 0.000000666 0.000004074 8 7 0.000000204 -0.000000575 0.000005629 9 7 -0.000000825 0.000001754 -0.000000328 10 6 -0.000000125 0.000000292 0.000000271 11 6 0.000000089 -0.000000605 -0.000001831 12 6 0.000000195 -0.000001368 0.000001505 13 6 -0.000000048 0.000000722 0.000000255 14 6 -0.000000327 0.000001191 -0.000002969 15 6 0.000000457 -0.000000866 -0.000002012 16 6 0.000000108 -0.000000569 -0.000000058 17 6 -0.000000369 0.000002383 0.000000526 18 6 0.000000184 -0.000001549 -0.000001898 19 6 -0.000000023 -0.000000156 -0.000000093 20 6 -0.000000494 0.000002870 0.000000653 21 6 0.000000369 -0.000001943 0.000004287 22 6 0.000000479 -0.000003139 -0.000001914 23 6 -0.000000203 0.000001536 0.000000534 24 6 0.000000106 -0.000000785 -0.000001575 25 6 0.000000018 0.000000539 0.000005348 26 6 0.000000296 -0.000001834 -0.000001924 27 6 -0.000000245 0.000000893 -0.000000762 28 6 0.000000205 -0.000001069 -0.000001724 29 6 -0.000000262 0.000001627 -0.000000607 30 6 -0.000000094 0.000000618 -0.000001053 31 6 0.000000278 0.000001527 -0.000001009 32 1 0.000000171 -0.000001344 -0.000002159 33 1 0.000000282 -0.000001533 0.000001575 34 1 0.000000500 -0.000002485 0.000001079 35 1 -0.000000428 0.000002170 -0.000002707 36 1 -0.000000374 0.000001743 -0.000003032 37 1 -0.000000215 0.000000704 -0.000004413 38 1 -0.000000204 0.000001700 0.000001911 39 1 -0.000000626 0.000003369 0.000000798 40 1 0.000000209 -0.000001170 -0.000000205 41 1 -0.000000719 0.000004217 0.000000924 42 1 0.000000563 -0.000002865 0.000003721 43 1 0.000000699 -0.000004336 -0.000002305 44 1 -0.000000135 0.000001641 0.000006526 45 1 0.000000468 -0.000003013 -0.000002625 46 1 -0.000000313 0.000001606 -0.000000464 47 1 0.000000261 -0.000001793 -0.000002112 48 1 -0.000000507 0.000002852 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006526 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000555 RMS 0.000000076 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 123 124 125 127 145 DE= 3.41D-11 DEPred=-2.03D-11 R=-1.68D+00 Trust test=-1.68D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00300 0.00358 0.00487 0.00502 0.00570 Eigenvalues --- 0.00788 0.00982 0.01202 0.01464 0.01502 Eigenvalues --- 0.01702 0.01854 0.01918 0.02077 0.02102 Eigenvalues --- 0.02151 0.02165 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02226 0.02244 0.02254 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02476 Eigenvalues --- 0.02515 0.02600 0.02785 0.03653 0.03967 Eigenvalues --- 0.05018 0.05159 0.05294 0.05510 0.05617 Eigenvalues --- 0.05698 0.05982 0.06388 0.06537 0.06925 Eigenvalues --- 0.08059 0.08310 0.08430 0.09326 0.12306 Eigenvalues --- 0.14630 0.15158 0.15507 0.15904 0.15973 Eigenvalues --- 0.15996 0.16002 0.16007 0.16009 0.16012 Eigenvalues --- 0.16042 0.16109 0.16182 0.16473 0.16995 Eigenvalues --- 0.17342 0.19446 0.21836 0.22133 0.22267 Eigenvalues --- 0.22860 0.23160 0.23292 0.24058 0.24097 Eigenvalues --- 0.24692 0.24721 0.24894 0.24943 0.25065 Eigenvalues --- 0.25527 0.25886 0.26328 0.26981 0.27573 Eigenvalues --- 0.28780 0.29455 0.30032 0.31372 0.31840 Eigenvalues --- 0.32722 0.33305 0.33759 0.34507 0.34524 Eigenvalues --- 0.34598 0.34688 0.34874 0.34996 0.35208 Eigenvalues --- 0.35468 0.35491 0.35578 0.35616 0.35666 Eigenvalues --- 0.35740 0.35792 0.36060 0.36072 0.36577 Eigenvalues --- 0.37056 0.40678 0.41643 0.42371 0.42694 Eigenvalues --- 0.42970 0.43711 0.44334 0.46085 0.46565 Eigenvalues --- 0.46746 0.46982 0.47636 0.47864 0.48002 Eigenvalues --- 0.48294 0.49284 0.50018 0.50486 0.52252 Eigenvalues --- 0.52544 0.53731 0.55690 0.56525 0.61324 Eigenvalues --- 0.63945 0.66475 1.32127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-7.16506016D-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= 3.00473576D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003967 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 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2.61910 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.13064 D102 0.02405 -0.00000 0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11917 -0.00000 0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00623 -0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13695 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 3.12347 0.00000 0.00000 0.00000 0.00000 3.12347 D112 -0.01142 0.00000 0.00000 0.00000 0.00000 -0.01142 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 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.274089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763095 -1.701404 2.596215 2 9 0 -3.549698 -0.999449 1.766626 3 9 0 -6.991870 -0.956882 -1.398886 4 8 0 -0.814831 0.236342 -1.265754 5 7 0 -2.119062 2.019093 0.700597 6 7 0 1.555739 -1.052736 0.249912 7 7 0 -1.848856 2.725713 -0.421691 8 7 0 -3.658657 3.572104 0.623473 9 7 0 8.633014 0.990598 -1.670381 10 6 0 -1.514118 -0.222431 -0.134662 11 6 0 -0.878725 -1.580934 0.288765 12 6 0 -1.367054 0.817485 1.003905 13 6 0 -2.998751 -0.433054 -0.467700 14 6 0 -0.818892 -2.561902 -0.886639 15 6 0 0.489464 -1.408483 0.897814 16 6 0 -3.943046 -0.805918 0.487392 17 6 0 -3.470898 -0.247721 -1.767056 18 6 0 2.658966 -0.984283 1.074907 19 6 0 -5.286148 -0.988220 0.208250 20 6 0 -4.810062 -0.420025 -2.100278 21 6 0 -3.203651 2.529729 1.300468 22 6 0 2.417499 -1.300399 2.383297 23 6 0 -5.695410 -0.787370 -1.100595 24 6 0 3.954004 -0.573948 0.498516 25 6 0 -2.799199 3.644533 -0.422034 26 6 0 5.152194 -0.726448 1.207431 27 6 0 3.990405 -0.017019 -0.785727 28 6 0 6.357602 -0.323689 0.655666 29 6 0 5.190421 0.387240 -1.349053 30 6 0 6.379641 0.236284 -0.627171 31 6 0 7.625825 0.653170 -1.204238 32 1 0 -1.530255 -1.997719 1.061593 33 1 0 -0.312884 1.081550 1.107288 34 1 0 -1.734999 0.429369 1.952533 35 1 0 -0.160208 -2.178873 -1.666832 36 1 0 -1.815019 -2.714664 -1.308648 37 1 0 -0.436360 -3.527133 -0.546786 38 1 0 -1.012601 1.183171 -1.366205 39 1 0 -2.758061 0.032935 -2.532521 40 1 0 -5.983067 -1.274516 0.985434 41 1 0 -5.163970 -0.273721 -3.113432 42 1 0 -3.612979 2.120609 2.212703 43 1 0 3.102399 -1.307195 3.218171 44 1 0 -2.866861 4.390501 -1.200647 45 1 0 5.152722 -1.174063 2.194987 46 1 0 3.064106 0.097030 -1.336048 47 1 0 7.280622 -0.446552 1.210566 48 1 0 5.210069 0.820112 -2.342751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447600 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599948 4.266382 6.292640 0.000000 5 N 5.073686 3.506384 6.083462 2.957323 0.000000 6 N 2.560116 5.326232 8.705707 3.094926 4.810760 7 N 5.960655 4.643106 6.400548 2.824645 1.353460 8 N 7.159154 4.713573 5.975949 4.773241 2.188183 9 N 9.348065 12.813734 15.748123 9.486537 11.058321 10 C 3.851072 2.891754 5.669519 1.406714 2.467396 11 C 2.834504 3.107458 6.372452 2.392301 3.829913 12 C 3.663030 2.940566 6.368700 2.407079 1.449611 13 C 5.014755 2.369928 4.133583 2.419605 2.855135 14 C 3.920894 4.115626 6.398761 2.823812 5.019489 15 C 1.745063 4.151743 7.838949 3.014575 4.311795 16 C 5.234195 1.352264 3.588337 3.734375 3.369430 17 C 6.251242 3.613616 3.610499 2.745963 3.613201 18 C 2.534357 6.247096 9.962883 4.363013 5.655963 19 C 6.542504 2.333222 2.343790 4.864661 4.395085 20 C 7.399937 4.108187 2.353817 4.133899 4.586467 21 C 5.942771 3.576612 5.813224 4.189461 1.340495 22 C 1.715573 6.006521 10.146878 5.111272 5.867784 23 C 7.497610 3.587480 1.341089 4.989521 4.889866 24 C 3.981633 7.621988 11.115706 5.148884 6.606575 25 C 7.097803 5.188454 6.301250 4.033032 2.089245 26 C 4.705682 8.724113 12.422732 6.530620 7.788841 27 C 4.968924 8.020774 11.039459 4.835794 6.609122 28 C 6.079666 9.992271 13.521484 7.446428 8.794571 29 C 6.287193 9.381900 12.256319 6.007725 7.764828 30 C 6.759470 10.288298 13.446802 7.222757 8.784607 31 C 8.190514 11.681160 14.707384 8.451165 10.022822 32 H 2.775306 2.360459 6.080011 3.304453 4.075756 33 H 3.334587 3.904132 7.419229 2.568590 2.075250 34 H 3.345893 2.317156 6.386578 3.352811 2.059628 35 H 4.387942 4.966721 6.945262 2.534297 5.202379 36 H 4.787621 3.925352 5.467882 3.116192 5.151501 37 H 3.827588 4.629680 7.092741 3.850182 5.928581 38 H 5.212930 4.584247 6.350791 0.972465 2.488914 39 H 6.458359 4.491678 4.493329 2.328565 3.847882 40 H 6.948924 2.570449 2.608363 5.836198 5.085226 41 H 8.352751 5.191101 2.597613 4.752798 5.392150 42 H 5.822791 3.152419 5.825069 4.845592 2.128041 43 H 2.452463 6.815577 11.105593 6.150836 6.683264 44 H 8.043883 6.190520 6.756441 4.633800 3.130097 45 H 4.439358 8.714706 12.667052 7.041141 8.081355 46 H 4.898133 7.387236 10.111248 3.882074 5.891305 47 H 6.780327 10.858671 14.518048 8.493225 9.731060 48 H 7.108235 9.845370 12.366726 6.148181 8.025938 6 7 8 9 10 6 N 0.000000 7 N 5.130204 0.000000 8 N 6.979872 2.254800 0.000000 9 N 7.612526 10.697637 12.767580 0.000000 10 C 3.203331 2.980938 4.424061 10.334126 0.000000 11 C 2.491409 4.471366 5.864627 10.046104 1.558379 12 C 3.550908 2.430183 3.603345 10.352928 1.548996 13 C 4.652134 3.361872 4.203264 11.780118 1.536037 14 C 3.034502 5.407021 6.926091 10.127834 2.553807 15 C 1.297411 4.929544 6.487558 8.869533 2.546972 16 C 5.509442 4.205292 4.389359 12.885679 2.574315 17 C 5.475700 3.644495 4.510094 12.167475 2.548399 18 C 1.379280 6.026967 7.802359 6.864839 4.411134 19 C 6.842319 5.099520 4.859804 14.184077 3.864225 20 C 6.815214 4.634875 4.968063 13.523718 3.842647 21 C 6.048927 2.199934 1.323593 12.300468 3.533908 22 C 2.314152 6.502255 7.984857 7.766183 4.791633 23 C 7.380613 5.253441 5.111339 14.449552 4.328439 24 C 2.458194 6.738526 8.669369 5.389346 5.515872 25 C 6.440600 1.321886 1.355359 11.802425 4.085025 26 C 3.736013 7.974093 9.820878 4.831786 6.818722 27 C 2.841276 6.461584 8.565967 4.832362 5.546697 28 C 4.873811 8.820743 10.747264 3.509322 7.911944 29 C 4.223877 7.475284 9.609391 3.509806 6.840855 30 C 5.069603 8.599281 10.651724 2.595181 7.922400 31 C 6.470750 9.730231 11.798315 1.159990 9.243875 32 H 3.327939 4.961094 5.978710 10.940098 2.140779 33 H 2.963448 2.720342 4.198944 9.367647 2.164664 34 H 3.990553 3.305011 3.917096 10.997099 2.197729 35 H 2.808303 5.334499 7.110442 9.346994 2.829891 36 H 4.068553 5.512308 6.830486 11.091492 2.771283 37 H 3.275031 6.411621 7.883646 10.194405 3.500352 38 H 3.769282 1.992703 4.082576 9.652331 1.934925 39 H 5.246854 3.540242 4.826706 11.463725 2.713361 40 H 7.577847 5.922291 5.387357 15.027105 4.725780 41 H 7.554697 5.218435 5.569632 13.929741 4.711382 42 H 6.374819 3.227741 2.152807 12.896496 3.924943 43 H 3.356706 7.350365 8.732233 7.730814 5.807791 44 H 7.161867 2.101101 2.150378 12.001130 4.923959 45 H 4.091005 8.430739 10.130951 5.633760 7.125983 46 H 2.472327 5.646523 7.817378 5.650042 4.743998 47 H 5.836489 9.801781 11.668852 3.492022 8.899850 48 H 4.856294 7.559776 9.748141 3.492520 7.153828 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900491 3.870882 2.495284 0.000000 16 C 3.167044 3.088359 1.393887 3.838200 4.492068 17 C 3.566962 3.638550 1.394847 3.628182 4.912572 18 C 3.672774 4.411376 5.890097 4.293255 2.217667 19 C 4.447828 4.387817 2.448940 4.861238 5.831793 20 C 4.744539 4.798092 2.438510 4.689349 6.168515 21 C 4.829739 2.528403 3.456369 6.032845 5.413940 22 C 3.915464 4.550934 6.181928 4.770545 2.436321 23 C 5.075482 5.073376 2.792502 5.193763 6.529325 24 C 4.940980 5.523148 7.020984 5.352677 3.585935 25 C 5.612393 3.475132 4.082722 6.531256 6.171732 26 C 6.160039 6.702667 8.326466 6.588466 4.722509 27 C 5.225781 5.709776 7.008746 5.442053 4.126387 28 C 7.353891 7.816256 9.424184 7.674006 5.972476 29 C 6.587161 6.980114 8.277210 6.709926 5.511083 30 C 7.538242 7.937851 9.403599 7.727616 6.302779 31 C 8.918949 9.261466 10.705325 9.041615 7.719889 32 H 1.093373 2.820521 2.635032 2.149406 2.110281 33 H 2.842354 1.091646 3.462440 4.184080 2.624482 34 H 2.746388 1.088997 2.863278 4.224671 3.072192 35 H 2.167523 4.191357 3.541628 1.090540 2.755537 36 H 2.171109 4.245544 2.704470 1.092564 3.447495 37 H 2.163682 4.706011 4.018137 1.092475 2.726297 38 H 3.224457 2.424208 2.713721 3.780619 3.754817 39 H 3.754481 3.880300 2.130390 3.633522 4.938754 40 H 5.160770 5.067976 3.424295 5.641872 6.474509 41 H 5.625573 5.706117 3.422494 5.392039 7.024179 42 H 4.987896 2.864176 3.752736 6.272061 5.568973 43 H 4.950324 5.421554 7.181490 5.813801 3.495962 44 H 6.467539 4.458241 4.880705 7.254563 7.021158 45 H 6.338579 6.920435 8.607294 6.861683 4.845987 46 H 4.582739 5.062569 6.147621 4.727532 3.726324 47 H 8.289239 8.742014 10.415482 8.629896 6.866073 48 H 7.054312 7.379611 8.512988 7.064465 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630501 6.796654 0.000000 19 C 1.383863 2.783039 7.992243 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512028 4.146729 6.838818 4.231513 4.779820 22 C 6.655487 7.280575 1.367523 8.010897 8.550739 23 C 2.364915 2.384082 8.635229 1.385969 1.384973 24 C 7.900464 7.769711 1.475712 9.253988 9.142553 25 C 4.684224 4.172518 7.311521 5.295713 4.835360 26 C 9.124043 9.134247 2.510026 10.489322 10.501494 27 C 8.073589 7.529094 2.484006 9.380067 8.907226 28 C 10.313303 10.122982 3.780484 11.671277 11.503097 29 C 9.392358 8.694616 3.763632 10.680618 10.061097 30 C 10.434860 9.928077 4.269693 11.759591 11.305319 31 C 11.782586 11.147449 5.704861 13.092301 12.514229 32 H 2.751665 3.850953 4.310081 3.981710 4.821170 33 H 4.138222 4.472344 3.619476 5.461279 5.724318 34 H 2.923703 4.160184 4.698464 4.202706 5.157786 35 H 4.564598 3.834066 4.109978 5.586489 4.990247 36 H 3.376029 3.006307 5.356500 4.162971 3.855169 37 H 4.557563 4.631632 4.321692 5.525993 5.585403 38 H 3.997474 2.872517 4.912972 5.045498 4.186861 39 H 3.350781 1.082977 6.587294 3.865981 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413239 4.633321 7.090291 4.059820 5.146808 43 H 7.572763 8.317645 2.212349 8.917909 9.574968 44 H 5.568699 4.711558 8.037488 6.063710 5.265598 45 H 9.261988 9.535340 2.740332 10.627873 10.875429 46 H 7.296604 6.558269 2.673215 8.560921 7.928046 47 H 11.252682 11.158000 4.654811 12.618311 12.535830 48 H 9.717675 8.765322 4.630805 10.952089 10.099493 21 22 23 24 25 21 C 0.000000 22 C 6.887651 0.000000 23 C 4.793445 8.844207 0.000000 24 C 7.842701 2.537909 9.783348 0.000000 25 C 2.091263 7.715969 5.337625 8.015532 0.000000 26 C 8.968361 3.031606 11.090591 1.400527 9.218747 27 C 7.911547 3.763484 9.721501 1.400276 7.722562 28 C 9.998766 4.411699 12.189116 2.421696 10.037691 29 C 9.059286 4.946480 10.951838 2.422008 8.677750 30 C 10.040676 5.207964 12.127607 2.794166 9.793332 31 C 11.272647 6.619176 13.399298 4.229356 10.873878 32 H 4.832712 4.221128 4.846495 5.693969 5.970459 33 H 3.238993 3.841468 6.110580 4.617100 3.884517 34 H 2.644549 4.518949 5.146542 5.956977 4.136226 35 H 6.343371 4.880557 5.735449 4.918461 6.513513 36 H 6.019921 5.791788 4.337648 6.413278 6.495697 37 H 6.910559 4.657063 5.955721 5.393446 7.551911 38 H 3.704735 5.656189 5.087462 5.588544 3.184603 39 H 4.596122 7.261506 3.369174 7.389676 4.183239 40 H 4.721936 8.516114 2.161383 9.973628 6.026194 41 H 5.584326 9.420551 2.144243 9.811919 5.309282 42 H 1.080325 6.935349 4.875531 8.213301 3.150623 43 H 7.626653 1.079884 9.814449 2.942688 8.520538 44 H 3.135518 8.553097 5.900935 8.605644 1.080409 45 H 9.184074 2.744607 11.344266 2.162193 9.659230 46 H 7.221774 4.025473 8.807197 2.146568 6.913649 47 H 10.898914 5.074872 13.184652 3.404355 11.000235 48 H 9.326657 5.884773 11.093080 3.404982 8.707174 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149264 8.073751 7.527731 8.391016 33 H 5.757253 4.827904 6.831841 6.066469 6.965107 34 H 7.023142 6.362199 8.230380 7.672268 8.517015 35 H 6.212289 4.762094 7.163627 5.942655 7.048653 36 H 7.669792 6.422902 8.738823 7.661568 8.736415 37 H 6.492538 5.654577 7.606962 6.901204 7.786376 38 H 6.948018 5.177594 7.789640 6.253902 7.489193 39 H 8.782712 6.971052 9.663696 8.043910 9.336450 40 H 11.150950 10.207274 12.381637 11.535081 12.558645 41 H 11.193662 9.449163 12.122509 10.524416 11.819330 42 H 9.270629 8.448164 10.383229 9.653524 10.557842 43 H 2.929506 4.299338 4.257942 5.300046 5.282926 44 H 9.812607 8.162137 10.524268 8.998218 10.153039 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279478 3.311492 0.000000 34 H 9.881312 2.593540 1.778255 0.000000 35 H 8.297998 3.058455 4.283621 4.731035 0.000000 36 H 10.024108 2.492617 4.743879 4.530634 1.775885 37 H 9.105274 2.474387 4.898077 4.856641 1.774421 38 H 8.656185 4.034876 2.572567 3.479094 3.481421 39 H 10.486854 4.306822 4.508513 4.617306 3.519993 40 H 13.918066 4.511802 6.141405 4.678095 6.462048 41 H 12.964683 5.797145 6.571474 6.157611 5.546161 42 H 11.838057 4.756408 3.632109 2.540628 6.742252 43 H 6.622848 5.156466 4.671840 5.293196 5.938660 44 H 11.138407 6.907503 4.774779 5.187891 7.120391 45 H 4.583639 6.828263 6.011966 7.076050 6.644585 46 H 4.597385 5.589706 4.282900 5.827231 3.960474 47 H 2.675786 8.947619 7.746425 9.088410 8.163719 48 H 2.675810 8.059882 6.517218 8.175336 6.187944 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979988 4.815648 0.000000 39 H 3.152220 4.691217 2.393734 0.000000 40 H 4.970861 6.179639 6.022952 4.948343 0.000000 41 H 4.520058 6.286705 4.733835 2.493972 4.298048 42 H 6.245994 7.042916 4.522095 5.254181 4.318608 43 H 6.830378 5.623686 6.644671 8.319339 9.355847 44 H 7.183411 8.308056 3.708457 4.557862 6.825108 45 H 7.949737 6.655231 7.499991 9.294443 11.201737 46 H 5.631361 5.100074 4.219023 5.944181 9.440431 47 H 9.706774 8.492944 8.835910 10.724541 13.291413 48 H 7.931953 7.348891 6.309286 8.009167 11.863835 41 42 43 44 45 41 H 0.000000 42 H 6.042028 0.000000 43 H 10.463753 7.606386 0.000000 44 H 5.539893 4.166541 9.360650 0.000000 45 H 11.637185 9.364438 2.295312 10.334816 0.000000 46 H 8.426019 7.827641 4.765945 7.323155 4.294904 47 H 13.175535 11.236777 4.714736 11.497063 2.454856 48 H 10.459977 10.014472 6.315977 8.904431 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833763 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9419481600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8998308577 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3324 2925. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1295 818. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000501 -0.000003400 -0.000002246 2 9 0.000000366 -0.000002272 -0.000000362 3 9 -0.000000330 0.000001993 0.000000453 4 8 -0.000000193 0.000001496 0.000000674 5 7 0.000000182 -0.000000741 0.000003107 6 7 0.000000311 -0.000000233 -0.000001728 7 7 -0.000000100 0.000000509 0.000004191 8 7 0.000000300 -0.000000894 0.000005676 9 7 0.000000106 0.000002078 -0.000000762 10 6 0.000000055 0.000000095 0.000000078 11 6 -0.000000008 -0.000000211 -0.000001688 12 6 0.000000314 -0.000001261 0.000001485 13 6 -0.000000173 0.000000606 0.000000231 14 6 -0.000000211 0.000001118 -0.000003132 15 6 -0.000000084 -0.000001515 -0.000001699 16 6 0.000000096 -0.000000555 -0.000000043 17 6 -0.000000440 0.000002380 0.000000626 18 6 0.000000272 -0.000001485 -0.000001679 19 6 0.000000063 -0.000000167 0.000000125 20 6 -0.000000468 0.000002850 0.000000671 21 6 0.000000378 -0.000001416 0.000004059 22 6 0.000000542 -0.000003304 -0.000002339 23 6 -0.000000307 0.000001596 0.000000264 24 6 0.000000102 -0.000000808 -0.000001508 25 6 -0.000000003 0.000000629 0.000005677 26 6 0.000000237 -0.000001695 -0.000002088 27 6 -0.000000105 0.000000878 -0.000000857 28 6 0.000000108 -0.000001065 -0.000001805 29 6 -0.000000301 0.000001574 -0.000000514 30 6 -0.000000160 0.000000604 -0.000000998 31 6 -0.000000751 0.000001162 -0.000000531 32 1 0.000000214 -0.000001423 -0.000002158 33 1 0.000000295 -0.000001427 0.000001638 34 1 0.000000439 -0.000002610 0.000001071 35 1 -0.000000438 0.000002150 -0.000002707 36 1 -0.000000357 0.000001729 -0.000003036 37 1 -0.000000214 0.000000688 -0.000004419 38 1 -0.000000325 0.000001867 0.000001905 39 1 -0.000000522 0.000003367 0.000000786 40 1 0.000000189 -0.000001155 -0.000000178 41 1 -0.000000702 0.000004182 0.000000947 42 1 0.000000580 -0.000002821 0.000003732 43 1 0.000000713 -0.000004359 -0.000002307 44 1 -0.000000153 0.000001611 0.000006548 45 1 0.000000485 -0.000003100 -0.000002582 46 1 -0.000000279 0.000001665 -0.000000446 47 1 0.000000279 -0.000001853 -0.000002148 48 1 -0.000000502 0.000002939 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006548 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000522 RMS 0.000000069 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 123 124 125 127 146 DE= -7.23D-11 DEPred=-2.27D-11 R= 3.18D+00 Trust test= 3.18D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00280 0.00335 0.00492 0.00502 0.00573 Eigenvalues --- 0.00794 0.00990 0.01202 0.01470 0.01502 Eigenvalues --- 0.01703 0.01855 0.01922 0.02077 0.02102 Eigenvalues --- 0.02151 0.02165 0.02180 0.02196 0.02205 Eigenvalues --- 0.02213 0.02220 0.02226 0.02244 0.02253 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02476 Eigenvalues --- 0.02514 0.02602 0.02789 0.03659 0.03975 Eigenvalues --- 0.05022 0.05161 0.05291 0.05508 0.05617 Eigenvalues --- 0.05698 0.05987 0.06393 0.06537 0.06921 Eigenvalues --- 0.08062 0.08318 0.08430 0.09326 0.12311 Eigenvalues --- 0.14631 0.15158 0.15511 0.15905 0.15973 Eigenvalues --- 0.15996 0.16002 0.16007 0.16009 0.16012 Eigenvalues --- 0.16043 0.16109 0.16181 0.16472 0.16986 Eigenvalues --- 0.17338 0.19448 0.21814 0.22127 0.22262 Eigenvalues --- 0.22859 0.23166 0.23289 0.24059 0.24099 Eigenvalues --- 0.24703 0.24737 0.24893 0.24946 0.25063 Eigenvalues --- 0.25528 0.25887 0.26328 0.26982 0.27572 Eigenvalues --- 0.28780 0.29455 0.30037 0.31377 0.31837 Eigenvalues --- 0.32721 0.33305 0.33760 0.34507 0.34525 Eigenvalues --- 0.34598 0.34689 0.34874 0.35005 0.35211 Eigenvalues --- 0.35467 0.35492 0.35578 0.35616 0.35667 Eigenvalues --- 0.35741 0.35792 0.36060 0.36072 0.36582 Eigenvalues --- 0.37065 0.40678 0.41653 0.42389 0.42700 Eigenvalues --- 0.42972 0.43708 0.44334 0.46085 0.46580 Eigenvalues --- 0.46743 0.46980 0.47639 0.47866 0.48006 Eigenvalues --- 0.48283 0.49281 0.50025 0.50483 0.52250 Eigenvalues --- 0.52549 0.53729 0.55699 0.56523 0.61322 Eigenvalues --- 0.63936 0.66446 1.32096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-5.84890540D-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= 2.79631083D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004040 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 -0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 -0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91076 A14 1.92111 -0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96069 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 -0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 0.00000 0.00000 -0.00000 -0.00000 1.91847 A33 1.90018 -0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 -0.00000 0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18401 -0.00000 0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A44 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A45 2.00376 -0.00000 0.00000 0.00000 0.00000 2.00376 A46 2.07385 -0.00000 0.00000 0.00000 0.00000 2.07385 A47 2.20548 0.00000 0.00000 -0.00000 -0.00000 2.20548 A48 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 A49 2.11168 0.00000 0.00000 -0.00000 -0.00000 2.11168 A50 2.12498 0.00000 0.00000 -0.00000 -0.00000 2.12498 A51 2.06630 0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12003 -0.00000 0.00000 0.00000 0.00000 2.12003 A53 2.09686 -0.00000 0.00000 -0.00000 -0.00000 2.09686 A54 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21416 -0.00000 0.00000 -0.00000 -0.00000 2.21416 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11087 -0.00000 0.00000 0.00000 0.00000 2.11087 A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25126 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08399 0.00000 0.00000 0.00000 0.00000 2.08399 A62 2.13095 -0.00000 0.00000 -0.00000 -0.00000 2.13095 A63 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00264 0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12366 -0.00000 0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 -0.00000 0.00000 0.00000 0.00000 2.15687 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A74 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A75 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A76 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A77 2.09560 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-0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.029432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701447 2.596207 2 9 0 -3.549691 -0.999406 1.766642 3 9 0 -6.991879 -0.956885 -1.398855 4 8 0 -0.814835 0.236319 -1.265777 5 7 0 -2.119045 2.019099 0.700568 6 7 0 1.555734 -1.052734 0.249914 7 7 0 -1.848857 2.725702 -0.421735 8 7 0 -3.658625 3.572125 0.623459 9 7 0 8.633002 0.990651 -1.670349 10 6 0 -1.514116 -0.222437 -0.134674 11 6 0 -0.878729 -1.580939 0.288763 12 6 0 -1.367037 0.817491 1.003880 13 6 0 -2.998752 -0.433058 -0.467699 14 6 0 -0.818898 -2.561916 -0.886634 15 6 0 0.489460 -1.408495 0.897812 16 6 0 -3.943045 -0.805897 0.487406 17 6 0 -3.470905 -0.247749 -1.767057 18 6 0 2.658962 -0.984298 1.074908 19 6 0 -5.286150 -0.988198 0.208274 20 6 0 -4.810071 -0.420053 -2.100269 21 6 0 -3.203614 2.529756 1.300457 22 6 0 2.417500 -1.300441 2.383291 23 6 0 -5.695417 -0.787372 -1.100573 24 6 0 3.953999 -0.573949 0.498521 25 6 0 -2.799190 3.644532 -0.422069 26 6 0 5.152194 -0.726497 1.207416 27 6 0 3.990391 -0.016959 -0.785695 28 6 0 6.357601 -0.323724 0.655657 29 6 0 5.190406 0.387316 -1.349014 30 6 0 6.379632 0.236311 -0.627152 31 6 0 7.625814 0.653211 -1.204212 32 1 0 -1.530262 -1.997718 1.061592 33 1 0 -0.312866 1.081553 1.107251 34 1 0 -1.734976 0.429385 1.952515 35 1 0 -0.160209 -2.178897 -1.666828 36 1 0 -1.815024 -2.714675 -1.308646 37 1 0 -0.436374 -3.527147 -0.546773 38 1 0 -1.012609 1.183146 -1.366240 39 1 0 -2.758069 0.032887 -2.532530 40 1 0 -5.983066 -1.274474 0.985467 41 1 0 -5.163984 -0.273769 -3.113424 42 1 0 -3.612926 2.120651 2.212707 43 1 0 3.102403 -1.307251 3.218163 44 1 0 -2.866863 4.390490 -1.200690 45 1 0 5.152728 -1.174163 2.194949 46 1 0 3.064087 0.097127 -1.336000 47 1 0 7.280626 -0.446626 1.210541 48 1 0 5.210048 0.820237 -2.342691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599970 4.266383 6.292640 0.000000 5 N 5.073721 3.506371 6.083466 2.957326 0.000000 6 N 2.560116 5.326225 8.705705 3.094927 4.810743 7 N 5.960698 4.643088 6.400538 2.824648 1.353460 8 N 7.159184 4.713559 5.975974 4.773254 2.188183 9 N 9.348064 12.813713 15.748127 9.486533 11.058276 10 C 3.851088 2.891756 5.669519 1.406714 2.467398 11 C 2.834504 3.107466 6.372448 2.392301 3.829914 12 C 3.663062 2.940561 6.368703 2.407079 1.449612 13 C 5.014762 2.369928 4.133582 2.419606 2.855136 14 C 3.920880 4.115646 6.398764 2.823808 5.019491 15 C 1.745062 4.151742 7.838945 3.014584 4.311798 16 C 5.234197 1.352264 3.588337 3.734376 3.369424 17 C 6.251245 3.613616 3.610499 2.745963 3.613211 18 C 2.534357 6.247088 9.962880 4.363024 5.655959 19 C 6.542501 2.333222 2.343790 4.864661 4.395081 20 C 7.399936 4.108187 2.353817 4.133899 4.586477 21 C 5.942797 3.576602 5.813251 4.189472 1.340496 22 C 1.715573 6.006517 10.146875 5.111293 5.867806 23 C 7.497607 3.587481 1.341089 4.989521 4.889869 24 C 3.981632 7.621975 11.115705 5.148889 6.606556 25 C 7.097842 5.188436 6.301252 4.033041 2.089244 26 C 4.705682 8.724106 12.422730 6.530630 7.788846 27 C 4.968923 8.020752 11.039460 4.835786 6.609063 28 C 6.079666 9.992261 13.521483 7.446435 8.794564 29 C 6.287191 9.381876 12.256321 6.007715 7.764765 30 C 6.759469 10.288280 13.446804 7.222755 8.784570 31 C 8.190512 11.681140 14.707387 8.451162 10.022779 32 H 2.775304 2.360470 6.079999 3.304452 4.075760 33 H 3.334633 3.904129 7.419232 2.568589 2.075251 34 H 3.345915 2.317150 6.386583 3.352810 2.059629 35 H 4.387928 4.966740 6.945275 2.534294 5.202381 36 H 4.787611 3.925381 5.467887 3.116181 5.151503 37 H 3.827563 4.629699 7.092738 3.850179 5.928582 38 H 5.212964 4.584242 6.350784 0.972465 2.488918 39 H 6.458363 4.491678 4.493329 2.328564 3.847897 40 H 6.948920 2.570449 2.608363 5.836198 5.085218 41 H 8.352750 5.191101 2.597613 4.752798 5.392163 42 H 5.822807 3.152416 5.825111 4.845603 2.128041 43 H 2.452463 6.815574 11.105590 6.150860 6.683294 44 H 8.043924 6.190500 6.756437 4.633809 3.130097 45 H 4.439358 8.714705 12.667048 7.041157 8.081385 46 H 4.898131 7.387208 10.111248 3.882054 5.891218 47 H 6.780328 10.858664 14.518047 8.493235 9.731068 48 H 7.108233 9.845341 12.366729 6.148163 8.025852 6 7 8 9 10 6 N 0.000000 7 N 5.130198 0.000000 8 N 6.979857 2.254800 0.000000 9 N 7.612526 10.697607 12.767523 0.000000 10 C 3.203323 2.980936 4.424070 10.334112 0.000000 11 C 2.491409 4.471366 5.864633 10.046105 1.558378 12 C 3.550887 2.430184 3.603346 10.352887 1.548996 13 C 4.652130 3.361865 4.203278 11.780111 1.536037 14 C 3.034510 5.407019 6.926103 10.127851 2.553808 15 C 1.297412 4.929555 6.487562 8.869533 2.546974 16 C 5.509437 4.205277 4.389361 12.885668 2.574316 17 C 5.475698 3.644495 4.510127 12.167479 2.548398 18 C 1.379280 6.026979 7.802353 6.864838 4.411134 19 C 6.842315 5.099504 4.859811 14.184070 3.864226 20 C 6.815212 4.634873 4.968100 13.523725 3.842647 21 C 6.048907 2.199934 1.323592 12.300407 3.533918 22 C 2.314152 6.502292 7.984874 7.766181 4.791643 23 C 7.380611 5.253431 5.111363 14.449553 4.328439 24 C 2.458194 6.738524 8.669348 5.389345 5.515866 25 C 6.440593 1.321886 1.355359 11.802385 4.085029 26 C 3.736010 7.974116 9.820881 4.831786 6.818723 27 C 2.841280 6.461538 8.565903 4.832362 5.546679 28 C 4.873809 8.820755 10.747254 3.509321 7.911941 29 C 4.223879 7.475233 9.609319 3.509806 6.840836 30 C 5.069603 8.599261 10.651680 2.595181 7.922388 31 C 6.470750 9.730204 11.798262 1.159990 9.243862 32 H 3.327940 4.961094 5.978716 10.940100 2.140779 33 H 2.963423 2.720347 4.198941 9.367597 2.164664 34 H 3.990526 3.305012 3.917095 10.997051 2.197728 35 H 2.808309 5.334499 7.110456 9.347010 2.829893 36 H 4.068558 5.512301 6.830502 11.091506 2.771282 37 H 3.275046 6.411620 7.883655 10.194435 3.500352 38 H 3.769284 1.992707 4.082588 9.652323 1.934924 39 H 5.246852 3.540251 4.826746 11.463733 2.713359 40 H 7.577843 5.922272 5.387355 15.027095 4.725781 41 H 7.554696 5.218437 5.569677 13.929753 4.711382 42 H 6.374792 3.227741 2.152807 12.896425 3.924954 43 H 3.356705 7.350411 8.732257 7.730810 5.807804 44 H 7.161864 2.101101 2.150378 12.001098 4.923963 45 H 4.090999 8.430787 10.130981 5.633760 7.125990 46 H 2.472334 5.646442 7.817286 5.650043 4.743970 47 H 5.836486 9.801808 11.668858 3.492021 8.899851 48 H 4.856298 7.559696 9.748041 3.492520 7.153802 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910869 3.075599 0.000000 15 C 1.507521 2.900491 3.870881 2.495282 0.000000 16 C 3.167046 3.088357 1.393887 3.838214 4.492066 17 C 3.566954 3.638555 1.394847 3.628175 4.912570 18 C 3.672774 4.411367 5.890096 4.293255 2.217667 19 C 4.447828 4.387817 2.448940 4.861250 5.831790 20 C 4.744532 4.798097 2.438510 4.689344 6.168512 21 C 4.829744 2.528403 3.456386 6.032857 5.413939 22 C 3.915463 4.550949 6.181932 4.770535 2.436321 23 C 5.075479 5.073379 2.792502 5.193766 6.529321 24 C 4.940980 5.523126 7.020981 5.352683 3.585935 25 C 5.612397 3.475133 4.082725 6.531262 6.171741 26 C 6.160035 6.702664 8.326467 6.588456 4.722506 27 C 5.225785 5.709722 7.008736 5.442082 4.126389 28 C 7.353888 7.816244 9.424183 7.674002 5.972474 29 C 6.587165 6.980059 8.277200 6.709955 5.511085 30 C 7.538242 7.937816 9.403593 7.727628 6.302779 31 C 8.918949 9.261427 10.705318 9.041629 7.719889 32 H 1.093373 2.820528 2.635025 2.149406 2.110281 33 H 2.842357 1.091646 3.462441 4.184079 2.624487 34 H 2.746386 1.088997 2.863280 4.224672 3.072184 35 H 2.167524 4.191355 3.541637 1.090540 2.755534 36 H 2.171110 4.245547 2.704475 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726295 38 H 3.224458 2.424210 2.713716 3.780613 3.754830 39 H 3.754470 3.880305 2.130390 3.633505 4.938752 40 H 5.160772 5.067975 3.424295 5.641888 6.474506 41 H 5.625564 5.706123 3.422494 5.392029 7.024176 42 H 4.987902 2.864176 3.752760 6.272077 5.568967 43 H 4.950324 5.421576 7.181496 5.813790 3.495962 44 H 6.467543 4.458242 4.880705 7.254567 7.021170 45 H 6.338571 6.920453 8.607297 6.861657 4.845982 46 H 4.582746 5.062492 6.147607 4.727581 3.726328 47 H 8.289235 8.742013 10.415483 8.629884 6.866071 48 H 7.054318 7.379539 8.512975 7.064506 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796656 0.000000 19 C 1.383863 2.783039 7.992238 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512035 4.146760 6.838805 4.231526 4.779855 22 C 6.655486 7.280581 1.367523 8.010894 8.550741 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900457 7.769713 1.475712 9.253982 9.142555 25 C 4.684214 4.172535 7.311527 5.295704 4.835375 26 C 9.124040 9.134250 2.510025 10.489318 10.501496 27 C 8.073575 7.529095 2.484006 9.380058 8.907229 28 C 10.313297 10.122985 3.780483 11.671272 11.503100 29 C 9.392343 8.694617 3.763632 10.680608 10.061102 30 C 10.434850 9.928079 4.269692 11.759584 11.305323 31 C 11.782574 11.147452 5.704860 13.092293 12.514234 32 H 2.751663 3.850940 4.310081 3.981705 4.821155 33 H 4.138221 4.472348 3.619468 5.461280 5.724322 34 H 2.923702 4.160189 4.698445 4.202708 5.157791 35 H 4.564614 3.834069 4.109976 5.586505 4.990253 36 H 3.376049 3.006294 5.356500 4.162990 3.855160 37 H 4.557573 4.631622 4.321694 5.526001 5.585392 38 H 3.997468 2.872513 4.912988 5.045491 4.186856 39 H 3.350781 1.082977 6.587298 3.865981 2.145394 40 H 2.151584 3.865424 8.647361 1.082440 3.409944 41 H 3.839248 2.163307 8.901992 3.399854 1.083114 42 H 3.413257 4.633358 7.090267 4.059848 5.146853 43 H 7.572763 8.317652 2.212348 8.917906 9.574972 44 H 5.568687 4.711571 8.037501 6.063696 5.265608 45 H 9.261987 9.535343 2.740330 10.627870 10.875429 46 H 7.296586 6.558267 2.673216 8.560909 7.928049 47 H 11.252679 11.158004 4.654811 12.618308 12.535834 48 H 9.717657 8.765323 4.630805 10.952078 10.099499 21 22 23 24 25 21 C 0.000000 22 C 6.887660 0.000000 23 C 4.793471 8.844205 0.000000 24 C 7.842673 2.537908 9.783347 0.000000 25 C 2.091263 7.716000 5.337628 8.015525 0.000000 26 C 8.968354 3.031608 11.090590 1.400527 9.218766 27 C 7.911479 3.763481 9.721500 1.400276 7.722510 28 C 9.998748 4.411699 12.189116 2.421695 10.037698 29 C 9.059212 4.946477 10.951837 2.422007 8.677692 30 C 10.040626 5.207962 12.127607 2.794165 9.793304 31 C 11.272591 6.619174 13.399298 4.229355 10.873843 32 H 4.832720 4.221126 4.846484 5.693969 5.970461 33 H 3.238988 3.841494 6.110583 4.617074 3.884519 34 H 2.644548 4.518952 5.146546 5.956946 4.136226 35 H 6.343383 4.880546 5.735461 4.918465 6.513522 36 H 6.019938 5.791780 4.337653 6.413282 6.495700 37 H 6.910568 4.657048 5.955719 5.393458 7.551916 38 H 3.704745 5.656222 5.087456 5.588552 3.184612 39 H 4.596156 7.261513 3.369174 7.389680 4.183266 40 H 4.721941 8.516108 2.161383 9.973620 6.026179 41 H 5.584366 9.420553 2.144243 9.811924 5.309305 42 H 1.080325 6.935345 4.875571 8.213261 3.150622 43 H 7.626669 1.079884 9.814448 2.942686 8.520578 44 H 3.135517 8.553134 5.900932 8.605645 1.080409 45 H 9.184094 2.744611 11.344264 2.162192 9.659276 46 H 7.221681 4.025469 8.807195 2.146568 6.913565 47 H 10.898910 5.074873 13.184652 3.404355 11.000258 48 H 9.326559 5.884769 11.093080 3.404982 8.707085 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803858 6.149267 8.073749 7.527734 8.391017 33 H 5.757253 4.827835 6.831828 6.066400 6.965064 34 H 7.023130 6.362141 8.230359 7.672208 8.516972 35 H 6.212275 4.762126 7.163619 5.942687 7.048664 36 H 7.669782 6.422927 8.738817 7.661594 8.736426 37 H 6.492528 5.654622 7.606961 6.901250 7.786399 38 H 6.948039 5.177576 7.789655 6.253882 7.489190 39 H 8.782718 6.971057 9.663703 8.043916 9.336457 40 H 11.150944 10.207262 12.381629 11.535069 12.558634 41 H 11.193666 9.449172 12.122515 10.524426 11.819339 42 H 9.270610 8.448090 10.383197 9.653443 10.557782 43 H 2.929509 4.299332 4.257942 5.300040 5.282922 44 H 9.812635 8.162093 10.524285 8.998165 10.153019 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279431 3.311502 0.000000 34 H 9.881265 2.593546 1.778255 0.000000 35 H 8.298011 3.058455 4.283614 4.731032 0.000000 36 H 10.024120 2.492618 4.743879 4.530639 1.775885 37 H 9.105300 2.474386 4.898078 4.856640 1.774421 38 H 8.656179 4.034877 2.572571 3.479095 3.481418 39 H 10.486861 4.306806 4.508516 4.617310 3.519987 40 H 13.918055 4.511800 6.141405 4.678096 6.462067 41 H 12.964694 5.797128 6.571479 6.157617 5.546162 42 H 11.837989 4.756419 3.632101 2.540625 6.742267 43 H 6.622843 5.156465 4.671874 5.293204 5.938648 44 H 11.138380 6.907504 4.774782 5.187891 7.120400 45 H 4.583639 6.828257 6.011993 7.076059 6.644555 46 H 4.597385 5.589711 4.282801 5.827155 3.960532 47 H 2.675785 8.947615 7.746426 9.088399 8.163702 48 H 2.675810 8.059888 6.517128 8.175262 6.187992 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979974 4.815645 0.000000 39 H 3.152193 4.691198 2.393733 0.000000 40 H 4.970886 6.179651 6.022945 4.948343 0.000000 41 H 4.520041 6.286689 4.733831 2.493973 4.298048 42 H 6.246019 7.042928 4.522105 5.254218 4.318628 43 H 6.830369 5.623667 6.644709 8.319349 9.355840 44 H 7.183410 8.308060 3.708466 4.557887 6.825087 45 H 7.949712 6.655196 7.500024 9.294447 11.201732 46 H 5.631404 5.100144 4.218982 5.944184 9.440417 47 H 9.706761 8.492930 8.835933 10.724547 13.291407 48 H 7.931991 7.348955 6.309249 8.009173 11.863820 41 42 43 44 45 41 H 0.000000 42 H 6.042077 0.000000 43 H 10.463758 7.606386 0.000000 44 H 5.539912 4.166540 9.360697 0.000000 45 H 11.637185 9.364444 2.295324 10.334871 0.000000 46 H 8.426028 7.827547 4.765937 7.323076 4.294904 47 H 13.175540 11.236758 4.714740 11.497097 2.454856 48 H 10.459991 10.014370 6.315969 8.904345 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833754 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9415925939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8994753272 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2453 656. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2285 2029. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000615 -0.000003520 -0.000002339 2 9 0.000000408 -0.000002235 -0.000000415 3 9 -0.000000354 0.000002001 0.000000457 4 8 -0.000000377 0.000001821 0.000000531 5 7 0.000000295 -0.000001072 0.000003473 6 7 -0.000000315 -0.000000582 -0.000001489 7 7 0.000000026 0.000000628 0.000004054 8 7 0.000000180 -0.000000576 0.000005580 9 7 -0.000000893 0.000001733 -0.000000296 10 6 -0.000000127 0.000000297 0.000000277 11 6 0.000000083 -0.000000607 -0.000001835 12 6 0.000000190 -0.000001370 0.000001528 13 6 -0.000000032 0.000000718 0.000000249 14 6 -0.000000331 0.000001207 -0.000002967 15 6 0.000000495 -0.000000910 -0.000002034 16 6 0.000000110 -0.000000572 -0.000000055 17 6 -0.000000356 0.000002385 0.000000531 18 6 0.000000180 -0.000001556 -0.000001904 19 6 -0.000000024 -0.000000153 -0.000000101 20 6 -0.000000497 0.000002868 0.000000651 21 6 0.000000381 -0.000001975 0.000004292 22 6 0.000000480 -0.000003161 -0.000001909 23 6 -0.000000208 0.000001536 0.000000538 24 6 0.000000104 -0.000000783 -0.000001580 25 6 0.000000065 0.000000618 0.000005363 26 6 0.000000297 -0.000001842 -0.000001922 27 6 -0.000000248 0.000000899 -0.000000757 28 6 0.000000205 -0.000001073 -0.000001713 29 6 -0.000000272 0.000001623 -0.000000616 30 6 -0.000000091 0.000000622 -0.000001054 31 6 0.000000358 0.000001551 -0.000001046 32 1 0.000000174 -0.000001341 -0.000002152 33 1 0.000000288 -0.000001548 0.000001577 34 1 0.000000499 -0.000002477 0.000001087 35 1 -0.000000425 0.000002172 -0.000002713 36 1 -0.000000378 0.000001744 -0.000003034 37 1 -0.000000213 0.000000708 -0.000004411 38 1 -0.000000204 0.000001698 0.000001893 39 1 -0.000000616 0.000003377 0.000000798 40 1 0.000000209 -0.000001169 -0.000000205 41 1 -0.000000718 0.000004217 0.000000925 42 1 0.000000567 -0.000002866 0.000003725 43 1 0.000000699 -0.000004334 -0.000002305 44 1 -0.000000138 0.000001643 0.000006524 45 1 0.000000468 -0.000003011 -0.000002623 46 1 -0.000000314 0.000001605 -0.000000465 47 1 0.000000261 -0.000001792 -0.000002111 48 1 -0.000000506 0.000002853 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006524 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000632 RMS 0.000000081 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 123 124 125 127 147 DE= 5.87D-11 DEPred=-2.03D-11 R=-2.89D+00 Trust test=-2.89D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00300 0.00358 0.00487 0.00502 0.00569 Eigenvalues --- 0.00789 0.00983 0.01202 0.01464 0.01502 Eigenvalues --- 0.01703 0.01854 0.01918 0.02077 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02226 0.02244 0.02254 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02476 Eigenvalues --- 0.02515 0.02599 0.02785 0.03654 0.03968 Eigenvalues --- 0.05018 0.05159 0.05296 0.05510 0.05617 Eigenvalues --- 0.05698 0.05982 0.06388 0.06537 0.06926 Eigenvalues --- 0.08062 0.08313 0.08430 0.09326 0.12306 Eigenvalues --- 0.14631 0.15158 0.15507 0.15904 0.15974 Eigenvalues --- 0.15996 0.16002 0.16007 0.16009 0.16012 Eigenvalues --- 0.16042 0.16109 0.16183 0.16474 0.16985 Eigenvalues --- 0.17342 0.19450 0.21832 0.22133 0.22265 Eigenvalues --- 0.22860 0.23161 0.23291 0.24059 0.24097 Eigenvalues --- 0.24691 0.24726 0.24894 0.24947 0.25066 Eigenvalues --- 0.25532 0.25887 0.26329 0.26981 0.27581 Eigenvalues --- 0.28781 0.29457 0.30034 0.31378 0.31838 Eigenvalues --- 0.32722 0.33305 0.33758 0.34507 0.34524 Eigenvalues --- 0.34598 0.34689 0.34874 0.34998 0.35209 Eigenvalues --- 0.35468 0.35491 0.35578 0.35616 0.35666 Eigenvalues --- 0.35741 0.35792 0.36060 0.36072 0.36577 Eigenvalues --- 0.37060 0.40679 0.41648 0.42370 0.42694 Eigenvalues --- 0.42970 0.43712 0.44334 0.46085 0.46568 Eigenvalues --- 0.46746 0.46983 0.47636 0.47865 0.48002 Eigenvalues --- 0.48296 0.49286 0.50020 0.50491 0.52252 Eigenvalues --- 0.52546 0.53731 0.55692 0.56526 0.61325 Eigenvalues --- 0.63945 0.66527 1.32180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-7.46914914D-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= 3.00210026D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003958 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 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2.61910 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.293899D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763095 -1.701406 2.596215 2 9 0 -3.549698 -0.999448 1.766627 3 9 0 -6.991870 -0.956881 -1.398885 4 8 0 -0.814831 0.236341 -1.265755 5 7 0 -2.119061 2.019092 0.700597 6 7 0 1.555739 -1.052736 0.249912 7 7 0 -1.848855 2.725713 -0.421692 8 7 0 -3.658655 3.572105 0.623473 9 7 0 8.633013 0.990601 -1.670380 10 6 0 -1.514118 -0.222432 -0.134663 11 6 0 -0.878725 -1.580935 0.288765 12 6 0 -1.367053 0.817485 1.003904 13 6 0 -2.998750 -0.433054 -0.467700 14 6 0 -0.818893 -2.561903 -0.886639 15 6 0 0.489464 -1.408484 0.897813 16 6 0 -3.943046 -0.805917 0.487392 17 6 0 -3.470898 -0.247722 -1.767056 18 6 0 2.658965 -0.984283 1.074907 19 6 0 -5.286148 -0.988219 0.208250 20 6 0 -4.810062 -0.420025 -2.100278 21 6 0 -3.203649 2.529730 1.300468 22 6 0 2.417499 -1.300401 2.383297 23 6 0 -5.695410 -0.787369 -1.100594 24 6 0 3.954004 -0.573948 0.498516 25 6 0 -2.799197 3.644533 -0.422035 26 6 0 5.152194 -0.726448 1.207431 27 6 0 3.990404 -0.017018 -0.785727 28 6 0 6.357602 -0.323688 0.655666 29 6 0 5.190420 0.387242 -1.349053 30 6 0 6.379640 0.236286 -0.627171 31 6 0 7.625824 0.653172 -1.204237 32 1 0 -1.530255 -1.997720 1.061593 33 1 0 -0.312883 1.081549 1.107287 34 1 0 -1.734999 0.429368 1.952532 35 1 0 -0.160208 -2.178874 -1.666832 36 1 0 -1.815019 -2.714665 -1.308648 37 1 0 -0.436361 -3.527134 -0.546785 38 1 0 -1.012601 1.183169 -1.366206 39 1 0 -2.758061 0.032933 -2.532521 40 1 0 -5.983067 -1.274514 0.985435 41 1 0 -5.163970 -0.273721 -3.113432 42 1 0 -3.612977 2.120609 2.212703 43 1 0 3.102399 -1.307196 3.218171 44 1 0 -2.866859 4.390501 -1.200648 45 1 0 5.152722 -1.174064 2.194986 46 1 0 3.064105 0.097031 -1.336047 47 1 0 7.280622 -0.446551 1.210566 48 1 0 5.210068 0.820114 -2.342750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447600 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599948 4.266382 6.292640 0.000000 5 N 5.073687 3.506384 6.083462 2.957323 0.000000 6 N 2.560116 5.326232 8.705707 3.094926 4.810759 7 N 5.960656 4.643105 6.400547 2.824645 1.353460 8 N 7.159154 4.713572 5.975949 4.773242 2.188183 9 N 9.348065 12.813733 15.748122 9.486536 11.058318 10 C 3.851072 2.891754 5.669519 1.406714 2.467396 11 C 2.834504 3.107459 6.372452 2.392301 3.829913 12 C 3.663030 2.940566 6.368700 2.407079 1.449611 13 C 5.014755 2.369928 4.133583 2.419605 2.855135 14 C 3.920894 4.115626 6.398761 2.823812 5.019489 15 C 1.745063 4.151743 7.838949 3.014575 4.311795 16 C 5.234195 1.352264 3.588337 3.734375 3.369430 17 C 6.251242 3.613616 3.610499 2.745963 3.613201 18 C 2.534357 6.247096 9.962882 4.363013 5.655962 19 C 6.542504 2.333222 2.343790 4.864660 4.395085 20 C 7.399937 4.108187 2.353817 4.133899 4.586467 21 C 5.942771 3.576611 5.813224 4.189461 1.340495 22 C 1.715573 6.006521 10.146878 5.111273 5.867784 23 C 7.497610 3.587480 1.341089 4.989521 4.889866 24 C 3.981633 7.621987 11.115706 5.148883 6.606573 25 C 7.097804 5.188453 6.301250 4.033032 2.089245 26 C 4.705682 8.724113 12.422732 6.530620 7.788839 27 C 4.968924 8.020774 11.039459 4.835793 6.609120 28 C 6.079666 9.992271 13.521483 7.446427 8.794569 29 C 6.287192 9.381899 12.256319 6.007724 7.764825 30 C 6.759470 10.288297 13.446802 7.222756 8.784605 31 C 8.190514 11.681159 14.707384 8.451165 10.022819 32 H 2.775306 2.360459 6.080011 3.304453 4.075756 33 H 3.334587 3.904131 7.419229 2.568590 2.075250 34 H 3.345893 2.317156 6.386578 3.352811 2.059628 35 H 4.387942 4.966722 6.945262 2.534296 5.202379 36 H 4.787621 3.925352 5.467882 3.116192 5.151501 37 H 3.827588 4.629680 7.092741 3.850182 5.928581 38 H 5.212931 4.584247 6.350790 0.972465 2.488914 39 H 6.458359 4.491678 4.493329 2.328565 3.847882 40 H 6.948924 2.570449 2.608363 5.836198 5.085226 41 H 8.352751 5.191101 2.597613 4.752798 5.392150 42 H 5.822791 3.152419 5.825069 4.845592 2.128041 43 H 2.452463 6.815576 11.105593 6.150837 6.683264 44 H 8.043883 6.190519 6.756441 4.633800 3.130097 45 H 4.439358 8.714706 12.667052 7.041141 8.081354 46 H 4.898133 7.387235 10.111247 3.882073 5.891302 47 H 6.780327 10.858670 14.518047 8.493224 9.731059 48 H 7.108235 9.845369 12.366725 6.148180 8.025935 6 7 8 9 10 6 N 0.000000 7 N 5.130203 0.000000 8 N 6.979871 2.254800 0.000000 9 N 7.612526 10.697634 12.767576 0.000000 10 C 3.203330 2.980938 4.424061 10.334125 0.000000 11 C 2.491409 4.471366 5.864627 10.046104 1.558379 12 C 3.550907 2.430183 3.603345 10.352926 1.548996 13 C 4.652133 3.361872 4.203264 11.780117 1.536037 14 C 3.034502 5.407021 6.926091 10.127835 2.553807 15 C 1.297411 4.929544 6.487558 8.869533 2.546972 16 C 5.509442 4.205292 4.389359 12.885679 2.574315 17 C 5.475699 3.644495 4.510095 12.167474 2.548399 18 C 1.379280 6.026966 7.802358 6.864839 4.411134 19 C 6.842318 5.099520 4.859804 14.184076 3.864225 20 C 6.815214 4.634875 4.968064 13.523718 3.842647 21 C 6.048926 2.199934 1.323593 12.300464 3.533908 22 C 2.314152 6.502255 7.984856 7.766183 4.791633 23 C 7.380613 5.253441 5.111339 14.449551 4.328439 24 C 2.458194 6.738524 8.669368 5.389346 5.515871 25 C 6.440599 1.321886 1.355359 11.802421 4.085025 26 C 3.736013 7.974091 9.820876 4.831786 6.818721 27 C 2.841276 6.461582 8.565964 4.832362 5.546696 28 C 4.873811 8.820741 10.747262 3.509322 7.911943 29 C 4.223877 7.475282 9.609388 3.509806 6.840854 30 C 5.069603 8.599279 10.651721 2.595181 7.922399 31 C 6.470750 9.730228 11.798311 1.159990 9.243874 32 H 3.327939 4.961094 5.978710 10.940098 2.140779 33 H 2.963446 2.720342 4.198944 9.367644 2.164664 34 H 3.990552 3.305011 3.917096 10.997097 2.197729 35 H 2.808303 5.334499 7.110442 9.346995 2.829891 36 H 4.068553 5.512308 6.830487 11.091493 2.771282 37 H 3.275032 6.411620 7.883646 10.194407 3.500352 38 H 3.769281 1.992703 4.082577 9.652330 1.934925 39 H 5.246854 3.540242 4.826707 11.463724 2.713361 40 H 7.577847 5.922291 5.387357 15.027105 4.725780 41 H 7.554696 5.218435 5.569632 13.929740 4.711382 42 H 6.374818 3.227741 2.152807 12.896493 3.924943 43 H 3.356706 7.350365 8.732232 7.730814 5.807791 44 H 7.161866 2.101101 2.150378 12.001126 4.923960 45 H 4.091005 8.430738 10.130949 5.633760 7.125982 46 H 2.472327 5.646520 7.817375 5.650042 4.743997 47 H 5.836489 9.801779 11.668849 3.492022 8.899849 48 H 4.856294 7.559773 9.748137 3.492520 7.153826 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900490 3.870882 2.495284 0.000000 16 C 3.167044 3.088358 1.393887 3.838201 4.492068 17 C 3.566962 3.638550 1.394847 3.628182 4.912572 18 C 3.672774 4.411375 5.890097 4.293256 2.217667 19 C 4.447828 4.387817 2.448940 4.861238 5.831793 20 C 4.744538 4.798092 2.438510 4.689349 6.168515 21 C 4.829739 2.528403 3.456369 6.032845 5.413939 22 C 3.915464 4.550933 6.181927 4.770545 2.436321 23 C 5.075482 5.073376 2.792502 5.193763 6.529325 24 C 4.940980 5.523146 7.020984 5.352678 3.585935 25 C 5.612394 3.475132 4.082722 6.531257 6.171732 26 C 6.160039 6.702666 8.326466 6.588467 4.722509 27 C 5.225781 5.709774 7.008745 5.442054 4.126387 28 C 7.353891 7.816255 9.424184 7.674007 5.972475 29 C 6.587161 6.980112 8.277209 6.709927 5.511083 30 C 7.538242 7.937849 9.403598 7.727617 6.302779 31 C 8.918949 9.261464 10.705324 9.041616 7.719889 32 H 1.093373 2.820521 2.635032 2.149406 2.110281 33 H 2.842354 1.091646 3.462439 4.184080 2.624481 34 H 2.746388 1.088997 2.863279 4.224671 3.072192 35 H 2.167523 4.191357 3.541628 1.090540 2.755537 36 H 2.171109 4.245544 2.704470 1.092564 3.447495 37 H 2.163682 4.706011 4.018137 1.092475 2.726297 38 H 3.224457 2.424208 2.713721 3.780619 3.754817 39 H 3.754481 3.880300 2.130390 3.633522 4.938754 40 H 5.160770 5.067976 3.424295 5.641872 6.474510 41 H 5.625573 5.706117 3.422494 5.392039 7.024179 42 H 4.987896 2.864176 3.752736 6.272061 5.568973 43 H 4.950324 5.421554 7.181490 5.813801 3.495962 44 H 6.467539 4.458241 4.880706 7.254563 7.021158 45 H 6.338579 6.920434 8.607293 6.861683 4.845987 46 H 4.582739 5.062567 6.147620 4.727533 3.726324 47 H 8.289239 8.742012 10.415482 8.629897 6.866073 48 H 7.054312 7.379609 8.512987 7.064465 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630501 6.796654 0.000000 19 C 1.383863 2.783039 7.992243 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512028 4.146729 6.838817 4.231513 4.779821 22 C 6.655486 7.280575 1.367523 8.010897 8.550739 23 C 2.364915 2.384082 8.635229 1.385969 1.384973 24 C 7.900464 7.769710 1.475712 9.253988 9.142553 25 C 4.684224 4.172518 7.311520 5.295713 4.835360 26 C 9.124043 9.134246 2.510026 10.489322 10.501494 27 C 8.073588 7.529094 2.484006 9.380066 8.907225 28 C 10.313302 10.122981 3.780484 11.671277 11.503096 29 C 9.392357 8.694615 3.763632 10.680617 10.061097 30 C 10.434859 9.928076 4.269693 11.759590 11.305319 31 C 11.782585 11.147448 5.704861 13.092300 12.514228 32 H 2.751665 3.850953 4.310081 3.981710 4.821170 33 H 4.138222 4.472344 3.619474 5.461279 5.724318 34 H 2.923703 4.160185 4.698463 4.202706 5.157786 35 H 4.564598 3.834066 4.109978 5.586489 4.990247 36 H 3.376029 3.006307 5.356500 4.162972 3.855169 37 H 4.557563 4.631632 4.321692 5.525994 5.585403 38 H 3.997474 2.872517 4.912971 5.045498 4.186861 39 H 3.350781 1.082977 6.587294 3.865981 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413239 4.633321 7.090290 4.059821 5.146809 43 H 7.572762 8.317644 2.212349 8.917909 9.574968 44 H 5.568699 4.711559 8.037487 6.063710 5.265599 45 H 9.261987 9.535340 2.740331 10.627873 10.875428 46 H 7.296603 6.558268 2.673215 8.560920 7.928045 47 H 11.252682 11.157999 4.654811 12.618311 12.535830 48 H 9.717674 8.765322 4.630805 10.952088 10.099493 21 22 23 24 25 21 C 0.000000 22 C 6.887650 0.000000 23 C 4.793445 8.844207 0.000000 24 C 7.842700 2.537909 9.783348 0.000000 25 C 2.091263 7.715969 5.337625 8.015530 0.000000 26 C 8.968359 3.031606 11.090591 1.400527 9.218745 27 C 7.911544 3.763484 9.721501 1.400276 7.722559 28 C 9.998764 4.411699 12.189116 2.421696 10.037688 29 C 9.059283 4.946480 10.951838 2.422008 8.677747 30 C 10.040673 5.207964 12.127607 2.794166 9.793329 31 C 11.272644 6.619176 13.399298 4.229356 10.873875 32 H 4.832712 4.221128 4.846495 5.693969 5.970459 33 H 3.238993 3.841467 6.110580 4.617098 3.884517 34 H 2.644549 4.518948 5.146542 5.956975 4.136227 35 H 6.343371 4.880557 5.735449 4.918461 6.513513 36 H 6.019921 5.791788 4.337648 6.413278 6.495697 37 H 6.910559 4.657063 5.955721 5.393447 7.551911 38 H 3.704735 5.656189 5.087462 5.588543 3.184603 39 H 4.596122 7.261505 3.369174 7.389675 4.183240 40 H 4.721936 8.516113 2.161382 9.973628 6.026194 41 H 5.584327 9.420550 2.144243 9.811919 5.309283 42 H 1.080325 6.935348 4.875531 8.213299 3.150623 43 H 7.626653 1.079884 9.814449 2.942688 8.520538 44 H 3.135518 8.553096 5.900936 8.605642 1.080409 45 H 9.184073 2.744607 11.344266 2.162193 9.659229 46 H 7.221771 4.025473 8.807196 2.146568 6.913646 47 H 10.898912 5.074872 13.184651 3.404355 11.000232 48 H 9.326653 5.884772 11.093079 3.404982 8.707171 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149264 8.073751 7.527731 8.391016 33 H 5.757252 4.827901 6.831839 6.066467 6.965105 34 H 7.023141 6.362197 8.230379 7.672266 8.517013 35 H 6.212290 4.762095 7.163628 5.942656 7.048653 36 H 7.669792 6.422903 8.738823 7.661569 8.736416 37 H 6.492539 5.654578 7.606963 6.901206 7.786377 38 H 6.948017 5.177593 7.789639 6.253900 7.489192 39 H 8.782712 6.971052 9.663696 8.043910 9.336450 40 H 11.150950 10.207273 12.381636 11.535080 12.558644 41 H 11.193662 9.449163 12.122509 10.524415 11.819329 42 H 9.270628 8.448162 10.383227 9.653522 10.557839 43 H 2.929506 4.299338 4.257942 5.300046 5.282926 44 H 9.812605 8.162135 10.524265 8.998214 10.153036 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279476 3.311492 0.000000 34 H 9.881310 2.593540 1.778255 0.000000 35 H 8.297999 3.058455 4.283621 4.731035 0.000000 36 H 10.024108 2.492617 4.743879 4.530634 1.775885 37 H 9.105275 2.474387 4.898077 4.856641 1.774421 38 H 8.656184 4.034877 2.572567 3.479094 3.481420 39 H 10.486854 4.306821 4.508513 4.617306 3.519993 40 H 13.918065 4.511802 6.141405 4.678095 6.462048 41 H 12.964683 5.797145 6.571474 6.157611 5.546160 42 H 11.838054 4.756408 3.632109 2.540628 6.742253 43 H 6.622848 5.156466 4.671840 5.293195 5.938660 44 H 11.138404 6.907503 4.774779 5.187892 7.120392 45 H 4.583639 6.828263 6.011965 7.076050 6.644585 46 H 4.597385 5.589705 4.282897 5.827229 3.960475 47 H 2.675786 8.947619 7.746424 9.088408 8.163720 48 H 2.675810 8.059882 6.517216 8.175334 6.187945 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979987 4.815648 0.000000 39 H 3.152220 4.691217 2.393734 0.000000 40 H 4.970862 6.179639 6.022952 4.948343 0.000000 41 H 4.520058 6.286705 4.733835 2.493972 4.298048 42 H 6.245994 7.042917 4.522095 5.254182 4.318608 43 H 6.830378 5.623686 6.644672 8.319339 9.355847 44 H 7.183412 8.308056 3.708457 4.557863 6.825108 45 H 7.949737 6.655231 7.499990 9.294442 11.201736 46 H 5.631362 5.100076 4.219021 5.944180 9.440431 47 H 9.706774 8.492945 8.835909 10.724540 13.291412 48 H 7.931953 7.348893 6.309284 8.009166 11.863834 41 42 43 44 45 41 H 0.000000 42 H 6.042029 0.000000 43 H 10.463753 7.606385 0.000000 44 H 5.539894 4.166541 9.360649 0.000000 45 H 11.637185 9.364437 2.295312 10.334815 0.000000 46 H 8.426018 7.827639 4.765945 7.323152 4.294904 47 H 13.175535 11.236774 4.714736 11.497060 2.454856 48 H 10.459976 10.014468 6.315977 8.904427 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off 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 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9420126690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8998953658 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3363 442. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3121 594. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000506 -0.000003436 -0.000002250 2 9 0.000000362 -0.000002277 -0.000000364 3 9 -0.000000333 0.000001993 0.000000451 4 8 -0.000000178 0.000001509 0.000000690 5 7 0.000000151 -0.000000722 0.000003065 6 7 0.000000336 -0.000000263 -0.000001744 7 7 -0.000000029 0.000000546 0.000004210 8 7 0.000000324 -0.000000892 0.000005720 9 7 0.000000161 0.000002094 -0.000000787 10 6 0.000000057 0.000000090 0.000000076 11 6 -0.000000005 -0.000000210 -0.000001683 12 6 0.000000318 -0.000001260 0.000001468 13 6 -0.000000187 0.000000609 0.000000235 14 6 -0.000000209 0.000001107 -0.000003134 15 6 -0.000000117 -0.000001467 -0.000001683 16 6 0.000000095 -0.000000552 -0.000000044 17 6 -0.000000450 0.000002379 0.000000623 18 6 0.000000276 -0.000001481 -0.000001675 19 6 0.000000064 -0.000000169 0.000000131 20 6 -0.000000466 0.000002852 0.000000673 21 6 0.000000368 -0.000001393 0.000004059 22 6 0.000000541 -0.000003282 -0.000002341 23 6 -0.000000304 0.000001594 0.000000260 24 6 0.000000104 -0.000000811 -0.000001505 25 6 -0.000000046 0.000000555 0.000005658 26 6 0.000000237 -0.000001688 -0.000002089 27 6 -0.000000103 0.000000872 -0.000000861 28 6 0.000000108 -0.000001062 -0.000001815 29 6 -0.000000291 0.000001577 -0.000000505 30 6 -0.000000162 0.000000602 -0.000000998 31 6 -0.000000818 0.000001143 -0.000000500 32 1 0.000000211 -0.000001426 -0.000002164 33 1 0.000000291 -0.000001415 0.000001636 34 1 0.000000439 -0.000002616 0.000001065 35 1 -0.000000440 0.000002149 -0.000002703 36 1 -0.000000353 0.000001729 -0.000003035 37 1 -0.000000215 0.000000686 -0.000004421 38 1 -0.000000323 0.000001871 0.000001916 39 1 -0.000000531 0.000003361 0.000000786 40 1 0.000000189 -0.000001156 -0.000000178 41 1 -0.000000703 0.000004183 0.000000946 42 1 0.000000576 -0.000002819 0.000003729 43 1 0.000000713 -0.000004360 -0.000002307 44 1 -0.000000150 0.000001609 0.000006550 45 1 0.000000486 -0.000003101 -0.000002583 46 1 -0.000000278 0.000001666 -0.000000444 47 1 0.000000279 -0.000001854 -0.000002150 48 1 -0.000000502 0.000002938 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006550 RMS 0.000001805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000584 RMS 0.000000073 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 123 124 125 127 148 DE= -2.68D-11 DEPred=-2.29D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00279 0.00336 0.00492 0.00502 0.00573 Eigenvalues --- 0.00796 0.00991 0.01202 0.01472 0.01502 Eigenvalues --- 0.01704 0.01855 0.01922 0.02077 0.02102 Eigenvalues --- 0.02151 0.02165 0.02180 0.02196 0.02205 Eigenvalues --- 0.02213 0.02220 0.02226 0.02245 0.02253 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02476 Eigenvalues --- 0.02514 0.02603 0.02789 0.03658 0.03974 Eigenvalues --- 0.05022 0.05162 0.05292 0.05509 0.05617 Eigenvalues --- 0.05698 0.05987 0.06394 0.06537 0.06921 Eigenvalues --- 0.08065 0.08320 0.08430 0.09326 0.12311 Eigenvalues --- 0.14632 0.15158 0.15511 0.15905 0.15973 Eigenvalues --- 0.15995 0.16002 0.16007 0.16009 0.16012 Eigenvalues --- 0.16043 0.16109 0.16181 0.16472 0.16975 Eigenvalues --- 0.17338 0.19453 0.21809 0.22126 0.22259 Eigenvalues --- 0.22859 0.23168 0.23288 0.24060 0.24098 Eigenvalues --- 0.24702 0.24742 0.24894 0.24949 0.25064 Eigenvalues --- 0.25532 0.25887 0.26330 0.26983 0.27580 Eigenvalues --- 0.28780 0.29457 0.30038 0.31384 0.31834 Eigenvalues --- 0.32721 0.33305 0.33757 0.34507 0.34525 Eigenvalues --- 0.34598 0.34689 0.34874 0.35005 0.35211 Eigenvalues --- 0.35468 0.35492 0.35578 0.35616 0.35667 Eigenvalues --- 0.35741 0.35792 0.36060 0.36072 0.36580 Eigenvalues --- 0.37068 0.40678 0.41656 0.42388 0.42700 Eigenvalues --- 0.42972 0.43709 0.44334 0.46085 0.46583 Eigenvalues --- 0.46743 0.46980 0.47639 0.47867 0.48007 Eigenvalues --- 0.48286 0.49282 0.50027 0.50486 0.52250 Eigenvalues --- 0.52550 0.53728 0.55700 0.56524 0.61324 Eigenvalues --- 0.63936 0.66473 1.32140 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-6.07414275D-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= 2.79274406D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003999 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 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0.00000 0.00000 0.00000 0.00933 D104 -3.11917 0.00000 0.00000 0.00000 0.00000 -3.11917 D105 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D106 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13695 0.00000 0.00000 0.00000 0.00000 3.13695 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 3.12347 -0.00000 0.00000 -0.00000 -0.00000 3.12347 D112 -0.01142 -0.00000 0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 -0.00000 0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.029810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701447 2.596207 2 9 0 -3.549691 -0.999406 1.766642 3 9 0 -6.991879 -0.956885 -1.398854 4 8 0 -0.814835 0.236320 -1.265777 5 7 0 -2.119045 2.019099 0.700567 6 7 0 1.555734 -1.052734 0.249914 7 7 0 -1.848857 2.725702 -0.421735 8 7 0 -3.658626 3.572125 0.623458 9 7 0 8.633002 0.990651 -1.670348 10 6 0 -1.514116 -0.222437 -0.134675 11 6 0 -0.878729 -1.580939 0.288763 12 6 0 -1.367037 0.817492 1.003879 13 6 0 -2.998752 -0.433057 -0.467699 14 6 0 -0.818898 -2.561916 -0.886634 15 6 0 0.489460 -1.408494 0.897812 16 6 0 -3.943045 -0.805897 0.487406 17 6 0 -3.470905 -0.247749 -1.767057 18 6 0 2.658963 -0.984298 1.074908 19 6 0 -5.286150 -0.988198 0.208274 20 6 0 -4.810072 -0.420054 -2.100268 21 6 0 -3.203615 2.529756 1.300457 22 6 0 2.417500 -1.300441 2.383291 23 6 0 -5.695417 -0.787373 -1.100573 24 6 0 3.953999 -0.573949 0.498521 25 6 0 -2.799191 3.644532 -0.422069 26 6 0 5.152194 -0.726498 1.207416 27 6 0 3.990391 -0.016958 -0.785695 28 6 0 6.357601 -0.323725 0.655657 29 6 0 5.190406 0.387316 -1.349014 30 6 0 6.379632 0.236311 -0.627152 31 6 0 7.625814 0.653211 -1.204211 32 1 0 -1.530262 -1.997717 1.061592 33 1 0 -0.312866 1.081554 1.107250 34 1 0 -1.734976 0.429386 1.952514 35 1 0 -0.160208 -2.178896 -1.666828 36 1 0 -1.815024 -2.714675 -1.308646 37 1 0 -0.436374 -3.527147 -0.546773 38 1 0 -1.012609 1.183146 -1.366241 39 1 0 -2.758070 0.032887 -2.532530 40 1 0 -5.983065 -1.274474 0.985468 41 1 0 -5.163984 -0.273769 -3.113424 42 1 0 -3.612927 2.120651 2.212706 43 1 0 3.102403 -1.307252 3.218163 44 1 0 -2.866863 4.390489 -1.200690 45 1 0 5.152728 -1.174164 2.194949 46 1 0 3.064088 0.097129 -1.336000 47 1 0 7.280626 -0.446627 1.210541 48 1 0 5.210048 0.820238 -2.342690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599970 4.266383 6.292640 0.000000 5 N 5.073722 3.506371 6.083466 2.957326 0.000000 6 N 2.560116 5.326225 8.705705 3.094927 4.810743 7 N 5.960699 4.643088 6.400538 2.824648 1.353460 8 N 7.159185 4.713559 5.975974 4.773254 2.188183 9 N 9.348064 12.813713 15.748127 9.486533 11.058276 10 C 3.851088 2.891756 5.669519 1.406714 2.467398 11 C 2.834504 3.107466 6.372448 2.392301 3.829914 12 C 3.663063 2.940561 6.368703 2.407079 1.449612 13 C 5.014762 2.369928 4.133582 2.419606 2.855136 14 C 3.920880 4.115646 6.398764 2.823808 5.019491 15 C 1.745062 4.151742 7.838945 3.014584 4.311798 16 C 5.234197 1.352264 3.588337 3.734376 3.369424 17 C 6.251246 3.613616 3.610499 2.745963 3.613211 18 C 2.534357 6.247088 9.962880 4.363024 5.655960 19 C 6.542501 2.333222 2.343790 4.864661 4.395081 20 C 7.399936 4.108187 2.353817 4.133899 4.586477 21 C 5.942798 3.576602 5.813251 4.189472 1.340496 22 C 1.715573 6.006517 10.146875 5.111293 5.867807 23 C 7.497607 3.587481 1.341089 4.989521 4.889870 24 C 3.981632 7.621975 11.115706 5.148889 6.606556 25 C 7.097843 5.188436 6.301252 4.033041 2.089244 26 C 4.705682 8.724106 12.422731 6.530631 7.788846 27 C 4.968923 8.020752 11.039460 4.835786 6.609063 28 C 6.079666 9.992261 13.521484 7.446435 8.794565 29 C 6.287191 9.381876 12.256322 6.007715 7.764765 30 C 6.759469 10.288280 13.446804 7.222755 8.784571 31 C 8.190512 11.681140 14.707387 8.451162 10.022780 32 H 2.775304 2.360469 6.079999 3.304452 4.075760 33 H 3.334634 3.904130 7.419232 2.568589 2.075251 34 H 3.345916 2.317150 6.386583 3.352810 2.059629 35 H 4.387928 4.966740 6.945275 2.534294 5.202381 36 H 4.787610 3.925381 5.467887 3.116181 5.151503 37 H 3.827562 4.629698 7.092738 3.850179 5.928582 38 H 5.212965 4.584242 6.350784 0.972465 2.488918 39 H 6.458364 4.491678 4.493329 2.328564 3.847897 40 H 6.948920 2.570449 2.608363 5.836198 5.085218 41 H 8.352750 5.191101 2.597613 4.752798 5.392163 42 H 5.822807 3.152416 5.825111 4.845603 2.128041 43 H 2.452463 6.815574 11.105590 6.150861 6.683295 44 H 8.043925 6.190500 6.756436 4.633809 3.130097 45 H 4.439358 8.714705 12.667048 7.041157 8.081386 46 H 4.898131 7.387208 10.111249 3.882054 5.891217 47 H 6.780328 10.858664 14.518048 8.493236 9.731069 48 H 7.108233 9.845341 12.366730 6.148163 8.025851 6 7 8 9 10 6 N 0.000000 7 N 5.130198 0.000000 8 N 6.979857 2.254800 0.000000 9 N 7.612526 10.697607 12.767524 0.000000 10 C 3.203323 2.980936 4.424070 10.334113 0.000000 11 C 2.491409 4.471366 5.864633 10.046105 1.558378 12 C 3.550887 2.430184 3.603346 10.352887 1.548996 13 C 4.652130 3.361865 4.203278 11.780111 1.536037 14 C 3.034510 5.407019 6.926103 10.127851 2.553808 15 C 1.297412 4.929555 6.487562 8.869533 2.546974 16 C 5.509437 4.205277 4.389360 12.885668 2.574316 17 C 5.475698 3.644495 4.510127 12.167479 2.548398 18 C 1.379280 6.026979 7.802353 6.864838 4.411134 19 C 6.842315 5.099505 4.859811 14.184070 3.864226 20 C 6.815212 4.634873 4.968099 13.523725 3.842647 21 C 6.048907 2.199934 1.323592 12.300407 3.533918 22 C 2.314152 6.502293 7.984875 7.766181 4.791644 23 C 7.380611 5.253431 5.111362 14.449554 4.328439 24 C 2.458194 6.738524 8.669348 5.389345 5.515866 25 C 6.440593 1.321886 1.355359 11.802386 4.085029 26 C 3.736010 7.974117 9.820882 4.831786 6.818723 27 C 2.841280 6.461538 8.565903 4.832362 5.546679 28 C 4.873809 8.820756 10.747255 3.509321 7.911941 29 C 4.223879 7.475233 9.609319 3.509806 6.840836 30 C 5.069603 8.599261 10.651680 2.595181 7.922389 31 C 6.470750 9.730204 11.798263 1.159990 9.243862 32 H 3.327940 4.961094 5.978716 10.940100 2.140779 33 H 2.963423 2.720347 4.198941 9.367597 2.164664 34 H 3.990526 3.305012 3.917095 10.997051 2.197728 35 H 2.808309 5.334499 7.110456 9.347010 2.829893 36 H 4.068558 5.512301 6.830501 11.091506 2.771282 37 H 3.275046 6.411620 7.883655 10.194435 3.500352 38 H 3.769284 1.992707 4.082588 9.652324 1.934924 39 H 5.246853 3.540251 4.826745 11.463733 2.713360 40 H 7.577843 5.922273 5.387355 15.027095 4.725781 41 H 7.554696 5.218437 5.569677 13.929754 4.711382 42 H 6.374793 3.227741 2.152806 12.896425 3.924954 43 H 3.356705 7.350412 8.732258 7.730810 5.807805 44 H 7.161864 2.101101 2.150378 12.001099 4.923963 45 H 4.090999 8.430788 10.130982 5.633760 7.125991 46 H 2.472334 5.646442 7.817285 5.650043 4.743970 47 H 5.836486 9.801809 11.668859 3.492021 8.899852 48 H 4.856298 7.559696 9.748040 3.492520 7.153802 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910869 3.075599 0.000000 15 C 1.507521 2.900491 3.870881 2.495282 0.000000 16 C 3.167046 3.088357 1.393887 3.838214 4.492066 17 C 3.566955 3.638555 1.394847 3.628175 4.912570 18 C 3.672774 4.411368 5.890097 4.293255 2.217667 19 C 4.447828 4.387817 2.448940 4.861250 5.831790 20 C 4.744532 4.798097 2.438510 4.689344 6.168512 21 C 4.829744 2.528403 3.456386 6.032857 5.413939 22 C 3.915463 4.550950 6.181932 4.770535 2.436321 23 C 5.075479 5.073379 2.792502 5.193766 6.529321 24 C 4.940980 5.523126 7.020982 5.352683 3.585935 25 C 5.612397 3.475133 4.082724 6.531261 6.171741 26 C 6.160035 6.702665 8.326467 6.588456 4.722506 27 C 5.225785 5.709722 7.008737 5.442082 4.126389 28 C 7.353888 7.816244 9.424183 7.674002 5.972474 29 C 6.587165 6.980059 8.277200 6.709955 5.511085 30 C 7.538242 7.937816 9.403593 7.727628 6.302779 31 C 8.918949 9.261427 10.705318 9.041629 7.719889 32 H 1.093373 2.820528 2.635025 2.149406 2.110281 33 H 2.842357 1.091646 3.462441 4.184079 2.624487 34 H 2.746386 1.088997 2.863279 4.224672 3.072184 35 H 2.167524 4.191355 3.541638 1.090540 2.755534 36 H 2.171110 4.245547 2.704475 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726295 38 H 3.224458 2.424209 2.713716 3.780614 3.754830 39 H 3.754470 3.880305 2.130390 3.633505 4.938752 40 H 5.160772 5.067975 3.424295 5.641888 6.474506 41 H 5.625564 5.706123 3.422494 5.392029 7.024176 42 H 4.987902 2.864176 3.752760 6.272077 5.568967 43 H 4.950324 5.421576 7.181497 5.813790 3.495962 44 H 6.467543 4.458242 4.880704 7.254567 7.021170 45 H 6.338571 6.920454 8.607297 6.861657 4.845982 46 H 4.582746 5.062492 6.147607 4.727581 3.726328 47 H 8.289235 8.742013 10.415484 8.629883 6.866071 48 H 7.054318 7.379538 8.512975 7.064507 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796656 0.000000 19 C 1.383863 2.783039 7.992238 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512035 4.146760 6.838805 4.231526 4.779855 22 C 6.655486 7.280581 1.367523 8.010893 8.550742 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900457 7.769713 1.475712 9.253982 9.142556 25 C 4.684214 4.172534 7.311528 5.295704 4.835374 26 C 9.124040 9.134250 2.510025 10.489318 10.501497 27 C 8.073575 7.529095 2.484006 9.380058 8.907229 28 C 10.313298 10.122986 3.780483 11.671273 11.503100 29 C 9.392344 8.694617 3.763632 10.680608 10.061102 30 C 10.434850 9.928080 4.269692 11.759584 11.305324 31 C 11.782574 11.147452 5.704860 13.092293 12.514235 32 H 2.751663 3.850940 4.310081 3.981705 4.821155 33 H 4.138221 4.472348 3.619469 5.461280 5.724322 34 H 2.923702 4.160189 4.698445 4.202708 5.157791 35 H 4.564614 3.834069 4.109976 5.586505 4.990253 36 H 3.376049 3.006294 5.356500 4.162990 3.855161 37 H 4.557573 4.631622 4.321694 5.526001 5.585393 38 H 3.997468 2.872513 4.912988 5.045491 4.186857 39 H 3.350781 1.082977 6.587299 3.865981 2.145394 40 H 2.151584 3.865424 8.647361 1.082440 3.409944 41 H 3.839248 2.163307 8.901992 3.399854 1.083114 42 H 3.413257 4.633358 7.090267 4.059848 5.146852 43 H 7.572763 8.317652 2.212348 8.917906 9.574972 44 H 5.568686 4.711570 8.037502 6.063695 5.265608 45 H 9.261988 9.535344 2.740330 10.627870 10.875429 46 H 7.296586 6.558268 2.673216 8.560910 7.928049 47 H 11.252680 11.158004 4.654811 12.618308 12.535834 48 H 9.717657 8.765323 4.630805 10.952078 10.099499 21 22 23 24 25 21 C 0.000000 22 C 6.887661 0.000000 23 C 4.793471 8.844205 0.000000 24 C 7.842673 2.537908 9.783347 0.000000 25 C 2.091263 7.716001 5.337627 8.015525 0.000000 26 C 8.968355 3.031608 11.090590 1.400527 9.218767 27 C 7.911479 3.763480 9.721500 1.400276 7.722510 28 C 9.998748 4.411699 12.189116 2.421695 10.037699 29 C 9.059212 4.946477 10.951838 2.422007 8.677692 30 C 10.040626 5.207962 12.127607 2.794165 9.793305 31 C 11.272591 6.619174 13.399299 4.229355 10.873844 32 H 4.832720 4.221126 4.846484 5.693969 5.970461 33 H 3.238988 3.841495 6.110583 4.617075 3.884519 34 H 2.644548 4.518952 5.146546 5.956947 4.136226 35 H 6.343383 4.880546 5.735461 4.918465 6.513522 36 H 6.019938 5.791780 4.337653 6.413282 6.495699 37 H 6.910568 4.657047 5.955719 5.393458 7.551916 38 H 3.704745 5.656222 5.087456 5.588552 3.184612 39 H 4.596156 7.261514 3.369174 7.389681 4.183266 40 H 4.721941 8.516107 2.161383 9.973620 6.026179 41 H 5.584366 9.420554 2.144243 9.811925 5.309305 42 H 1.080325 6.935346 4.875571 8.213262 3.150622 43 H 7.626670 1.079884 9.814448 2.942686 8.520579 44 H 3.135517 8.553135 5.900931 8.605646 1.080409 45 H 9.184095 2.744611 11.344264 2.162192 9.659277 46 H 7.221680 4.025469 8.807195 2.146568 6.913564 47 H 10.898911 5.074873 13.184652 3.404355 11.000260 48 H 9.326558 5.884769 11.093080 3.404982 8.707085 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803858 6.149267 8.073749 7.527734 8.391017 33 H 5.757254 4.827835 6.831828 6.066399 6.965064 34 H 7.023130 6.362141 8.230360 7.672208 8.516972 35 H 6.212275 4.762126 7.163619 5.942687 7.048664 36 H 7.669781 6.422927 8.738817 7.661594 8.736426 37 H 6.492527 5.654623 7.606960 6.901251 7.786399 38 H 6.948040 5.177576 7.789655 6.253882 7.489191 39 H 8.782718 6.971057 9.663703 8.043917 9.336457 40 H 11.150944 10.207262 12.381629 11.535069 12.558634 41 H 11.193666 9.449172 12.122516 10.524427 11.819340 42 H 9.270610 8.448090 10.383198 9.653443 10.557782 43 H 2.929509 4.299332 4.257943 5.300040 5.282922 44 H 9.812636 8.162093 10.524286 8.998166 10.153020 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279431 3.311503 0.000000 34 H 9.881265 2.593546 1.778255 0.000000 35 H 8.298011 3.058455 4.283614 4.731032 0.000000 36 H 10.024120 2.492618 4.743879 4.530639 1.775885 37 H 9.105300 2.474386 4.898078 4.856640 1.774421 38 H 8.656179 4.034877 2.572570 3.479095 3.481418 39 H 10.486862 4.306806 4.508516 4.617310 3.519987 40 H 13.918055 4.511799 6.141405 4.678096 6.462067 41 H 12.964695 5.797128 6.571479 6.157617 5.546163 42 H 11.837990 4.756419 3.632101 2.540626 6.742267 43 H 6.622843 5.156465 4.671875 5.293205 5.938647 44 H 11.138381 6.907504 4.774782 5.187891 7.120400 45 H 4.583639 6.828257 6.011994 7.076059 6.644554 46 H 4.597385 5.589711 4.282800 5.827154 3.960533 47 H 2.675785 8.947615 7.746427 9.088400 8.163702 48 H 2.675810 8.059888 6.517128 8.175262 6.187993 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979974 4.815645 0.000000 39 H 3.152193 4.691198 2.393733 0.000000 40 H 4.970886 6.179651 6.022945 4.948343 0.000000 41 H 4.520041 6.286689 4.733832 2.493973 4.298048 42 H 6.246019 7.042928 4.522104 5.254218 4.318628 43 H 6.830368 5.623666 6.644710 8.319350 9.355840 44 H 7.183410 8.308060 3.708465 4.557887 6.825087 45 H 7.949712 6.655196 7.500025 9.294447 11.201732 46 H 5.631404 5.100145 4.218981 5.944184 9.440417 47 H 9.706760 8.492929 8.835933 10.724548 13.291407 48 H 7.931992 7.348956 6.309249 8.009174 11.863821 41 42 43 44 45 41 H 0.000000 42 H 6.042077 0.000000 43 H 10.463758 7.606387 0.000000 44 H 5.539912 4.166540 9.360698 0.000000 45 H 11.637185 9.364445 2.295324 10.334872 0.000000 46 H 8.426029 7.827546 4.765936 7.323076 4.294904 47 H 13.175541 11.236759 4.714740 11.497099 2.454857 48 H 10.459992 10.014369 6.315969 8.904345 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833754 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9415619563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8994446901 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2033 81. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3610 233. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000608 -0.000003479 -0.000002333 2 9 0.000000411 -0.000002229 -0.000000411 3 9 -0.000000350 0.000002001 0.000000459 4 8 -0.000000389 0.000001805 0.000000518 5 7 0.000000331 -0.000001090 0.000003517 6 7 -0.000000339 -0.000000549 -0.000001474 7 7 -0.000000053 0.000000589 0.000004037 8 7 0.000000153 -0.000000581 0.000005531 9 7 -0.000000944 0.000001718 -0.000000273 10 6 -0.000000129 0.000000304 0.000000277 11 6 0.000000080 -0.000000605 -0.000001841 12 6 0.000000188 -0.000001371 0.000001543 13 6 -0.000000019 0.000000715 0.000000245 14 6 -0.000000331 0.000001216 -0.000002966 15 6 0.000000529 -0.000000966 -0.000002049 16 6 0.000000111 -0.000000576 -0.000000055 17 6 -0.000000348 0.000002386 0.000000535 18 6 0.000000176 -0.000001559 -0.000001906 19 6 -0.000000025 -0.000000151 -0.000000107 20 6 -0.000000499 0.000002865 0.000000650 21 6 0.000000392 -0.000001995 0.000004288 22 6 0.000000482 -0.000003187 -0.000001911 23 6 -0.000000212 0.000001539 0.000000540 24 6 0.000000102 -0.000000779 -0.000001582 25 6 0.000000110 0.000000700 0.000005387 26 6 0.000000297 -0.000001849 -0.000001923 27 6 -0.000000249 0.000000906 -0.000000753 28 6 0.000000203 -0.000001075 -0.000001704 29 6 -0.000000282 0.000001619 -0.000000624 30 6 -0.000000090 0.000000625 -0.000001054 31 6 0.000000421 0.000001569 -0.000001075 32 1 0.000000177 -0.000001338 -0.000002145 33 1 0.000000293 -0.000001560 0.000001578 34 1 0.000000498 -0.000002472 0.000001093 35 1 -0.000000423 0.000002173 -0.000002717 36 1 -0.000000382 0.000001744 -0.000003035 37 1 -0.000000212 0.000000710 -0.000004409 38 1 -0.000000208 0.000001694 0.000001885 39 1 -0.000000607 0.000003384 0.000000799 40 1 0.000000209 -0.000001169 -0.000000205 41 1 -0.000000717 0.000004216 0.000000925 42 1 0.000000571 -0.000002867 0.000003727 43 1 0.000000700 -0.000004333 -0.000002304 44 1 -0.000000141 0.000001645 0.000006523 45 1 0.000000467 -0.000003010 -0.000002620 46 1 -0.000000314 0.000001604 -0.000000467 47 1 0.000000260 -0.000001791 -0.000002109 48 1 -0.000000506 0.000002855 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006523 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000691 RMS 0.000000085 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 123 124 125 127 149 DE= -1.00D-11 DEPred=-2.03D-11 R= 4.93D-01 Trust test= 4.93D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00300 0.00358 0.00487 0.00502 0.00569 Eigenvalues --- 0.00791 0.00984 0.01202 0.01464 0.01502 Eigenvalues --- 0.01703 0.01854 0.01918 0.02077 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02226 0.02244 0.02254 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02476 Eigenvalues --- 0.02515 0.02598 0.02784 0.03653 0.03968 Eigenvalues --- 0.05019 0.05160 0.05299 0.05510 0.05617 Eigenvalues --- 0.05698 0.05983 0.06388 0.06538 0.06927 Eigenvalues --- 0.08066 0.08316 0.08430 0.09326 0.12306 Eigenvalues --- 0.14632 0.15158 0.15507 0.15904 0.15974 Eigenvalues --- 0.15996 0.16002 0.16007 0.16009 0.16012 Eigenvalues --- 0.16042 0.16109 0.16183 0.16474 0.16974 Eigenvalues --- 0.17342 0.19454 0.21827 0.22133 0.22263 Eigenvalues --- 0.22860 0.23162 0.23290 0.24061 0.24097 Eigenvalues --- 0.24690 0.24732 0.24895 0.24950 0.25067 Eigenvalues --- 0.25536 0.25887 0.26331 0.26981 0.27590 Eigenvalues --- 0.28781 0.29459 0.30036 0.31385 0.31836 Eigenvalues --- 0.32721 0.33305 0.33757 0.34507 0.34525 Eigenvalues --- 0.34598 0.34689 0.34874 0.35000 0.35210 Eigenvalues --- 0.35469 0.35492 0.35578 0.35616 0.35667 Eigenvalues --- 0.35741 0.35792 0.36061 0.36072 0.36577 Eigenvalues --- 0.37064 0.40680 0.41651 0.42368 0.42694 Eigenvalues --- 0.42971 0.43712 0.44334 0.46086 0.46571 Eigenvalues --- 0.46747 0.46984 0.47636 0.47866 0.48003 Eigenvalues --- 0.48298 0.49286 0.50022 0.50496 0.52253 Eigenvalues --- 0.52547 0.53731 0.55693 0.56527 0.61326 Eigenvalues --- 0.63945 0.66578 1.32228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-7.75344716D-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= 2.99996247D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003930 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91076 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 0.00000 0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96069 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 -0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 -0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 -0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A44 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A45 2.00376 0.00000 0.00000 -0.00000 -0.00000 2.00376 A46 2.07385 -0.00000 0.00000 -0.00000 -0.00000 2.07385 A47 2.20548 0.00000 0.00000 0.00000 0.00000 2.20548 A48 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 A49 2.11168 -0.00000 0.00000 0.00000 0.00000 2.11168 A50 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A51 2.06630 -0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12003 0.00000 0.00000 -0.00000 -0.00000 2.12003 A53 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A54 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21416 0.00000 0.00000 0.00000 0.00000 2.21416 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11087 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09560 A78 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A81 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09343 0.00000 0.00000 -0.00000 -0.00000 2.09343 A84 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13898 0.00000 0.00000 0.00001 0.00001 3.13898 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84308 0.00000 0.00000 0.00001 0.00001 -2.84307 D6 -0.75733 -0.00000 0.00000 0.00001 0.00001 -0.75732 D7 1.35588 -0.00000 0.00000 0.00001 0.00001 1.35589 D8 3.03743 0.00000 0.00000 -0.00001 -0.00001 3.03742 D9 0.00984 0.00000 0.00000 0.00000 0.00000 0.00984 D10 -1.02798 -0.00000 0.00000 -0.00001 -0.00001 -1.02799 D11 1.05835 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0.00000 -0.00000 -0.00000 -3.13064 D102 0.02405 -0.00000 0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11917 -0.00000 0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 -0.00000 -0.00000 3.13695 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 3.12347 0.00000 0.00000 0.00000 0.00000 3.12347 D112 -0.01142 0.00000 0.00000 0.00000 0.00000 -0.01142 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 3.14001 0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.307725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763095 -1.701407 2.596215 2 9 0 -3.549698 -0.999447 1.766627 3 9 0 -6.991870 -0.956880 -1.398884 4 8 0 -0.814831 0.236340 -1.265755 5 7 0 -2.119060 2.019092 0.700596 6 7 0 1.555739 -1.052737 0.249912 7 7 0 -1.848854 2.725712 -0.421692 8 7 0 -3.658653 3.572105 0.623472 9 7 0 8.633012 0.990603 -1.670379 10 6 0 -1.514118 -0.222432 -0.134663 11 6 0 -0.878725 -1.580936 0.288765 12 6 0 -1.367052 0.817484 1.003904 13 6 0 -2.998750 -0.433054 -0.467700 14 6 0 -0.818893 -2.561904 -0.886639 15 6 0 0.489463 -1.408485 0.897813 16 6 0 -3.943046 -0.805917 0.487393 17 6 0 -3.470897 -0.247722 -1.767056 18 6 0 2.658965 -0.984284 1.074907 19 6 0 -5.286149 -0.988218 0.208251 20 6 0 -4.810062 -0.420025 -2.100278 21 6 0 -3.203648 2.529730 1.300467 22 6 0 2.417499 -1.300402 2.383297 23 6 0 -5.695410 -0.787368 -1.100594 24 6 0 3.954003 -0.573948 0.498516 25 6 0 -2.799196 3.644533 -0.422035 26 6 0 5.152193 -0.726449 1.207431 27 6 0 3.990403 -0.017018 -0.785726 28 6 0 6.357601 -0.323688 0.655666 29 6 0 5.190419 0.387243 -1.349052 30 6 0 6.379640 0.236287 -0.627171 31 6 0 7.625823 0.653174 -1.204237 32 1 0 -1.530256 -1.997720 1.061593 33 1 0 -0.312883 1.081548 1.107287 34 1 0 -1.734998 0.429368 1.952532 35 1 0 -0.160209 -2.178876 -1.666832 36 1 0 -1.815020 -2.714665 -1.308647 37 1 0 -0.436362 -3.527135 -0.546785 38 1 0 -1.012601 1.183168 -1.366207 39 1 0 -2.758061 0.032932 -2.532521 40 1 0 -5.983067 -1.274513 0.985435 41 1 0 -5.163970 -0.273721 -3.113432 42 1 0 -3.612976 2.120610 2.212703 43 1 0 3.102399 -1.307197 3.218171 44 1 0 -2.866858 4.390501 -1.200648 45 1 0 5.152722 -1.174065 2.194986 46 1 0 3.064104 0.097032 -1.336047 47 1 0 7.280622 -0.446551 1.210566 48 1 0 5.210067 0.820117 -2.342749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447600 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599948 4.266382 6.292640 0.000000 5 N 5.073687 3.506384 6.083462 2.957323 0.000000 6 N 2.560116 5.326232 8.705707 3.094925 4.810758 7 N 5.960656 4.643105 6.400547 2.824645 1.353460 8 N 7.159155 4.713572 5.975949 4.773242 2.188183 9 N 9.348065 12.813732 15.748122 9.486536 11.058316 10 C 3.851072 2.891754 5.669519 1.406714 2.467396 11 C 2.834504 3.107459 6.372452 2.392301 3.829913 12 C 3.663031 2.940566 6.368700 2.407079 1.449611 13 C 5.014755 2.369928 4.133583 2.419605 2.855135 14 C 3.920894 4.115627 6.398761 2.823812 5.019489 15 C 1.745063 4.151743 7.838949 3.014575 4.311795 16 C 5.234195 1.352264 3.588337 3.734375 3.369430 17 C 6.251242 3.613616 3.610499 2.745963 3.613201 18 C 2.534357 6.247095 9.962882 4.363013 5.655961 19 C 6.542504 2.333222 2.343790 4.864660 4.395085 20 C 7.399937 4.108187 2.353817 4.133899 4.586467 21 C 5.942771 3.576611 5.813224 4.189461 1.340495 22 C 1.715573 6.006520 10.146878 5.111273 5.867783 23 C 7.497610 3.587480 1.341089 4.989520 4.889866 24 C 3.981633 7.621987 11.115706 5.148883 6.606572 25 C 7.097804 5.188453 6.301250 4.033032 2.089245 26 C 4.705682 8.724112 12.422732 6.530619 7.788838 27 C 4.968924 8.020773 11.039458 4.835793 6.609118 28 C 6.079666 9.992270 13.521483 7.446427 8.794568 29 C 6.287192 9.381898 12.256318 6.007723 7.764823 30 C 6.759470 10.288297 13.446801 7.222755 8.784603 31 C 8.190514 11.681158 14.707383 8.451164 10.022817 32 H 2.775306 2.360459 6.080011 3.304453 4.075756 33 H 3.334587 3.904131 7.419229 2.568590 2.075250 34 H 3.345893 2.317155 6.386578 3.352811 2.059628 35 H 4.387942 4.966722 6.945262 2.534296 5.202379 36 H 4.787621 3.925353 5.467882 3.116191 5.151501 37 H 3.827588 4.629681 7.092741 3.850182 5.928581 38 H 5.212931 4.584247 6.350790 0.972465 2.488914 39 H 6.458359 4.491678 4.493329 2.328565 3.847882 40 H 6.948924 2.570449 2.608363 5.836198 5.085225 41 H 8.352751 5.191101 2.597613 4.752798 5.392150 42 H 5.822791 3.152419 5.825069 4.845592 2.128041 43 H 2.452463 6.815576 11.105593 6.150837 6.683264 44 H 8.043883 6.190519 6.756442 4.633800 3.130097 45 H 4.439358 8.714706 12.667052 7.041140 8.081353 46 H 4.898133 7.387234 10.111246 3.882072 5.891300 47 H 6.780327 10.858670 14.518047 8.493224 9.731057 48 H 7.108235 9.845368 12.366725 6.148179 8.025933 6 7 8 9 10 6 N 0.000000 7 N 5.130203 0.000000 8 N 6.979870 2.254800 0.000000 9 N 7.612526 10.697632 12.767574 0.000000 10 C 3.203330 2.980938 4.424061 10.334124 0.000000 11 C 2.491409 4.471366 5.864627 10.046104 1.558379 12 C 3.550907 2.430183 3.603345 10.352924 1.548996 13 C 4.652133 3.361872 4.203264 11.780116 1.536037 14 C 3.034503 5.407021 6.926091 10.127836 2.553807 15 C 1.297411 4.929544 6.487558 8.869533 2.546972 16 C 5.509442 4.205291 4.389359 12.885678 2.574315 17 C 5.475699 3.644495 4.510095 12.167474 2.548399 18 C 1.379280 6.026966 7.802357 6.864839 4.411133 19 C 6.842318 5.099519 4.859804 14.184076 3.864225 20 C 6.815213 4.634875 4.968064 13.523717 3.842647 21 C 6.048925 2.199934 1.323593 12.300462 3.533908 22 C 2.314152 6.502255 7.984856 7.766183 4.791633 23 C 7.380613 5.253440 5.111339 14.449551 4.328439 24 C 2.458194 6.738523 8.669366 5.389345 5.515871 25 C 6.440599 1.321886 1.355359 11.802418 4.085025 26 C 3.736013 7.974091 9.820875 4.831786 6.818721 27 C 2.841276 6.461580 8.565962 4.832362 5.546695 28 C 4.873811 8.820740 10.747260 3.509322 7.911942 29 C 4.223877 7.475279 9.609385 3.509806 6.840853 30 C 5.069603 8.599277 10.651719 2.595181 7.922398 31 C 6.470750 9.730226 11.798309 1.159990 9.243873 32 H 3.327939 4.961094 5.978710 10.940098 2.140779 33 H 2.963445 2.720342 4.198944 9.367642 2.164664 34 H 3.990551 3.305011 3.917096 10.997095 2.197729 35 H 2.808304 5.334498 7.110442 9.346996 2.829891 36 H 4.068553 5.512308 6.830487 11.091494 2.771282 37 H 3.275032 6.411620 7.883646 10.194408 3.500352 38 H 3.769281 1.992703 4.082577 9.652329 1.934925 39 H 5.246854 3.540242 4.826707 11.463724 2.713361 40 H 7.577847 5.922290 5.387357 15.027104 4.725780 41 H 7.554696 5.218435 5.569633 13.929739 4.711382 42 H 6.374817 3.227741 2.152807 12.896490 3.924943 43 H 3.356706 7.350365 8.732232 7.730814 5.807791 44 H 7.161865 2.101101 2.150378 12.001123 4.923960 45 H 4.091005 8.430737 10.130949 5.633760 7.125982 46 H 2.472327 5.646517 7.817373 5.650042 4.743996 47 H 5.836489 9.801778 11.668848 3.492022 8.899849 48 H 4.856294 7.559770 9.748134 3.492520 7.153825 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900490 3.870882 2.495284 0.000000 16 C 3.167044 3.088358 1.393887 3.838201 4.492068 17 C 3.566961 3.638550 1.394847 3.628181 4.912572 18 C 3.672774 4.411375 5.890096 4.293256 2.217667 19 C 4.447828 4.387817 2.448940 4.861239 5.831793 20 C 4.744538 4.798092 2.438510 4.689349 6.168515 21 C 4.829739 2.528403 3.456369 6.032845 5.413939 22 C 3.915464 4.550933 6.181927 4.770545 2.436321 23 C 5.075482 5.073376 2.792502 5.193763 6.529325 24 C 4.940980 5.523145 7.020984 5.352678 3.585935 25 C 5.612394 3.475132 4.082723 6.531257 6.171732 26 C 6.160039 6.702665 8.326466 6.588467 4.722509 27 C 5.225781 5.709772 7.008744 5.442055 4.126387 28 C 7.353891 7.816253 9.424183 7.674007 5.972475 29 C 6.587161 6.980111 8.277208 6.709928 5.511083 30 C 7.538242 7.937848 9.403598 7.727617 6.302779 31 C 8.918949 9.261463 10.705323 9.041617 7.719889 32 H 1.093373 2.820521 2.635032 2.149406 2.110281 33 H 2.842353 1.091646 3.462439 4.184080 2.624481 34 H 2.746388 1.088997 2.863279 4.224671 3.072192 35 H 2.167523 4.191357 3.541628 1.090540 2.755537 36 H 2.171109 4.245544 2.704470 1.092564 3.447495 37 H 2.163682 4.706011 4.018137 1.092475 2.726297 38 H 3.224457 2.424208 2.713721 3.780618 3.754817 39 H 3.754480 3.880300 2.130390 3.633521 4.938754 40 H 5.160770 5.067976 3.424295 5.641873 6.474510 41 H 5.625573 5.706117 3.422494 5.392039 7.024179 42 H 4.987896 2.864176 3.752737 6.272061 5.568973 43 H 4.950324 5.421554 7.181490 5.813801 3.495962 44 H 6.467540 4.458241 4.880706 7.254563 7.021158 45 H 6.338579 6.920434 8.607293 6.861683 4.845987 46 H 4.582739 5.062565 6.147620 4.727534 3.726324 47 H 8.289239 8.742011 10.415481 8.629897 6.866073 48 H 7.054312 7.379607 8.512986 7.064466 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630501 6.796653 0.000000 19 C 1.383863 2.783039 7.992243 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512028 4.146729 6.838816 4.231513 4.779821 22 C 6.655486 7.280575 1.367523 8.010897 8.550739 23 C 2.364915 2.384082 8.635228 1.385969 1.384973 24 C 7.900463 7.769710 1.475712 9.253987 9.142552 25 C 4.684224 4.172519 7.311519 5.295713 4.835361 26 C 9.124042 9.134246 2.510026 10.489322 10.501494 27 C 8.073587 7.529093 2.484006 9.380066 8.907225 28 C 10.313302 10.122981 3.780484 11.671276 11.503096 29 C 9.392356 8.694614 3.763632 10.680616 10.061096 30 C 10.434859 9.928076 4.269693 11.759590 11.305318 31 C 11.782584 11.147448 5.704861 13.092299 12.514228 32 H 2.751665 3.850953 4.310081 3.981710 4.821170 33 H 4.138221 4.472344 3.619474 5.461279 5.724318 34 H 2.923703 4.160185 4.698463 4.202706 5.157786 35 H 4.564598 3.834065 4.109979 5.586489 4.990247 36 H 3.376030 3.006306 5.356500 4.162972 3.855169 37 H 4.557564 4.631632 4.321693 5.525994 5.585403 38 H 3.997474 2.872516 4.912971 5.045497 4.186860 39 H 3.350781 1.082977 6.587294 3.865981 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413239 4.633321 7.090289 4.059821 5.146809 43 H 7.572762 8.317644 2.212349 8.917909 9.574968 44 H 5.568699 4.711559 8.037486 6.063710 5.265599 45 H 9.261987 9.535340 2.740331 10.627873 10.875428 46 H 7.296602 6.558268 2.673215 8.560920 7.928045 47 H 11.252681 11.157999 4.654811 12.618310 12.535830 48 H 9.717673 8.765321 4.630805 10.952087 10.099492 21 22 23 24 25 21 C 0.000000 22 C 6.887650 0.000000 23 C 4.793445 8.844207 0.000000 24 C 7.842698 2.537909 9.783347 0.000000 25 C 2.091263 7.715968 5.337626 8.015528 0.000000 26 C 8.968358 3.031606 11.090590 1.400527 9.218744 27 C 7.911542 3.763484 9.721500 1.400276 7.722557 28 C 9.998762 4.411699 12.189115 2.421696 10.037687 29 C 9.059281 4.946480 10.951837 2.422008 8.677745 30 C 10.040671 5.207964 12.127606 2.794166 9.793326 31 C 11.272642 6.619176 13.399297 4.229356 10.873872 32 H 4.832712 4.221128 4.846495 5.693969 5.970459 33 H 3.238993 3.841467 6.110580 4.617097 3.884517 34 H 2.644549 4.518948 5.146542 5.956974 4.136227 35 H 6.343371 4.880557 5.735449 4.918462 6.513514 36 H 6.019921 5.791788 4.337648 6.413278 6.495698 37 H 6.910559 4.657064 5.955721 5.393447 7.551912 38 H 3.704736 5.656190 5.087462 5.588543 3.184603 39 H 4.596123 7.261505 3.369174 7.389675 4.183240 40 H 4.721936 8.516113 2.161382 9.973628 6.026194 41 H 5.584327 9.420550 2.144243 9.811919 5.309283 42 H 1.080325 6.935348 4.875531 8.213298 3.150623 43 H 7.626652 1.079884 9.814449 2.942687 8.520537 44 H 3.135518 8.553096 5.900936 8.605641 1.080409 45 H 9.184072 2.744607 11.344265 2.162193 9.659228 46 H 7.221769 4.025473 8.807196 2.146568 6.913644 47 H 10.898910 5.074872 13.184651 3.404355 11.000231 48 H 9.326650 5.884772 11.093079 3.404982 8.707168 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407853 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149264 8.073751 7.527731 8.391016 33 H 5.757251 4.827899 6.831838 6.066465 6.965103 34 H 7.023140 6.362196 8.230378 7.672264 8.517012 35 H 6.212290 4.762096 7.163628 5.942657 7.048654 36 H 7.669792 6.422903 8.738824 7.661570 8.736417 37 H 6.492539 5.654579 7.606964 6.901207 7.786378 38 H 6.948017 5.177592 7.789638 6.253899 7.489191 39 H 8.782711 6.971051 9.663695 8.043909 9.336449 40 H 11.150950 10.207273 12.381636 11.535080 12.558643 41 H 11.193661 9.449162 12.122508 10.524415 11.819329 42 H 9.270626 8.448160 10.383226 9.653519 10.557837 43 H 2.929506 4.299338 4.257942 5.300046 5.282926 44 H 9.812604 8.162132 10.524263 8.998211 10.153033 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279474 3.311492 0.000000 34 H 9.881308 2.593540 1.778255 0.000000 35 H 8.297999 3.058455 4.283620 4.731035 0.000000 36 H 10.024109 2.492617 4.743879 4.530634 1.775885 37 H 9.105276 2.474387 4.898077 4.856641 1.774421 38 H 8.656183 4.034877 2.572567 3.479094 3.481420 39 H 10.486853 4.306821 4.508513 4.617306 3.519992 40 H 13.918065 4.511802 6.141405 4.678095 6.462049 41 H 12.964682 5.797144 6.571474 6.157611 5.546160 42 H 11.838051 4.756409 3.632109 2.540628 6.742253 43 H 6.622848 5.156466 4.671840 5.293195 5.938661 44 H 11.138401 6.907503 4.774780 5.187892 7.120392 45 H 4.583639 6.828263 6.011964 7.076049 6.644585 46 H 4.597385 5.589705 4.282895 5.827227 3.960476 47 H 2.675786 8.947619 7.746422 9.088407 8.163720 48 H 2.675810 8.059882 6.517213 8.175332 6.187947 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979987 4.815647 0.000000 39 H 3.152219 4.691217 2.393734 0.000000 40 H 4.970862 6.179639 6.022952 4.948343 0.000000 41 H 4.520058 6.286705 4.733835 2.493972 4.298048 42 H 6.245994 7.042917 4.522095 5.254182 4.318608 43 H 6.830378 5.623686 6.644672 8.319339 9.355847 44 H 7.183412 8.308056 3.708458 4.557864 6.825108 45 H 7.949737 6.655231 7.499990 9.294442 11.201736 46 H 5.631363 5.100077 4.219020 5.944179 9.440430 47 H 9.706775 8.492945 8.835909 10.724540 13.291412 48 H 7.931954 7.348894 6.309282 8.009166 11.863833 41 42 43 44 45 41 H 0.000000 42 H 6.042029 0.000000 43 H 10.463753 7.606385 0.000000 44 H 5.539895 4.166541 9.360649 0.000000 45 H 11.637184 9.364436 2.295312 10.334814 0.000000 46 H 8.426017 7.827637 4.765944 7.323149 4.294904 47 H 13.175534 11.236773 4.714736 11.497059 2.454856 48 H 10.459976 10.014466 6.315977 8.904423 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off 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 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9420586963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8999413926 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1099. 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 3.33D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1439 408. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000513 -0.000003473 -0.000002256 2 9 0.000000360 -0.000002282 -0.000000368 3 9 -0.000000337 0.000001994 0.000000449 4 8 -0.000000169 0.000001521 0.000000699 5 7 0.000000117 -0.000000707 0.000003025 6 7 0.000000354 -0.000000293 -0.000001757 7 7 0.000000042 0.000000581 0.000004225 8 7 0.000000350 -0.000000887 0.000005764 9 7 0.000000204 0.000002107 -0.000000807 10 6 0.000000058 0.000000082 0.000000078 11 6 -0.000000003 -0.000000212 -0.000001676 12 6 0.000000321 -0.000001260 0.000001457 13 6 -0.000000198 0.000000612 0.000000238 14 6 -0.000000209 0.000001100 -0.000003135 15 6 -0.000000146 -0.000001415 -0.000001672 16 6 0.000000094 -0.000000547 -0.000000044 17 6 -0.000000456 0.000002378 0.000000621 18 6 0.000000280 -0.000001478 -0.000001673 19 6 0.000000064 -0.000000172 0.000000135 20 6 -0.000000464 0.000002855 0.000000674 21 6 0.000000358 -0.000001377 0.000004065 22 6 0.000000539 -0.000003258 -0.000002338 23 6 -0.000000300 0.000001592 0.000000259 24 6 0.000000107 -0.000000815 -0.000001504 25 6 -0.000000086 0.000000482 0.000005635 26 6 0.000000237 -0.000001682 -0.000002088 27 6 -0.000000103 0.000000867 -0.000000864 28 6 0.000000109 -0.000001060 -0.000001823 29 6 -0.000000283 0.000001581 -0.000000497 30 6 -0.000000162 0.000000599 -0.000000998 31 6 -0.000000870 0.000001127 -0.000000476 32 1 0.000000208 -0.000001430 -0.000002169 33 1 0.000000287 -0.000001404 0.000001635 34 1 0.000000439 -0.000002620 0.000001060 35 1 -0.000000442 0.000002148 -0.000002700 36 1 -0.000000350 0.000001729 -0.000003034 37 1 -0.000000216 0.000000684 -0.000004422 38 1 -0.000000319 0.000001876 0.000001920 39 1 -0.000000537 0.000003355 0.000000785 40 1 0.000000189 -0.000001157 -0.000000178 41 1 -0.000000704 0.000004183 0.000000946 42 1 0.000000572 -0.000002818 0.000003727 43 1 0.000000713 -0.000004361 -0.000002308 44 1 -0.000000147 0.000001607 0.000006551 45 1 0.000000486 -0.000003102 -0.000002586 46 1 -0.000000278 0.000001667 -0.000000443 47 1 0.000000280 -0.000001855 -0.000002151 48 1 -0.000000502 0.000002937 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006551 RMS 0.000001805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000633 RMS 0.000000076 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 123 124 125 127 150 DE= 1.36D-12 DEPred=-2.31D-11 R=-5.91D-02 Trust test=-5.91D-02 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00279 0.00336 0.00492 0.00502 0.00573 Eigenvalues --- 0.00797 0.00992 0.01203 0.01475 0.01503 Eigenvalues --- 0.01705 0.01855 0.01923 0.02077 0.02102 Eigenvalues --- 0.02151 0.02165 0.02180 0.02196 0.02205 Eigenvalues --- 0.02213 0.02220 0.02227 0.02245 0.02253 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02476 Eigenvalues --- 0.02515 0.02604 0.02789 0.03655 0.03972 Eigenvalues --- 0.05022 0.05162 0.05294 0.05509 0.05617 Eigenvalues --- 0.05698 0.05988 0.06396 0.06537 0.06921 Eigenvalues --- 0.08068 0.08322 0.08430 0.09326 0.12311 Eigenvalues --- 0.14633 0.15157 0.15511 0.15905 0.15973 Eigenvalues --- 0.15995 0.16002 0.16007 0.16009 0.16012 Eigenvalues --- 0.16043 0.16109 0.16181 0.16473 0.16964 Eigenvalues --- 0.17338 0.19457 0.21803 0.22126 0.22257 Eigenvalues --- 0.22860 0.23169 0.23287 0.24061 0.24098 Eigenvalues --- 0.24701 0.24747 0.24894 0.24952 0.25065 Eigenvalues --- 0.25537 0.25887 0.26331 0.26982 0.27588 Eigenvalues --- 0.28780 0.29459 0.30039 0.31391 0.31831 Eigenvalues --- 0.32721 0.33304 0.33755 0.34508 0.34525 Eigenvalues --- 0.34598 0.34690 0.34875 0.35005 0.35211 Eigenvalues --- 0.35469 0.35492 0.35578 0.35616 0.35667 Eigenvalues --- 0.35741 0.35792 0.36061 0.36073 0.36578 Eigenvalues --- 0.37070 0.40679 0.41658 0.42385 0.42700 Eigenvalues --- 0.42972 0.43710 0.44334 0.46086 0.46586 Eigenvalues --- 0.46743 0.46980 0.47639 0.47868 0.48008 Eigenvalues --- 0.48289 0.49283 0.50029 0.50490 0.52250 Eigenvalues --- 0.52552 0.53728 0.55699 0.56525 0.61327 Eigenvalues --- 0.63936 0.66500 1.32181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-6.33261941D-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= 2.79057257D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003950 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.034672D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763097 -1.701447 2.596207 2 9 0 -3.549691 -0.999406 1.766642 3 9 0 -6.991879 -0.956885 -1.398854 4 8 0 -0.814835 0.236320 -1.265777 5 7 0 -2.119045 2.019099 0.700567 6 7 0 1.555734 -1.052733 0.249914 7 7 0 -1.848857 2.725703 -0.421735 8 7 0 -3.658626 3.572125 0.623458 9 7 0 8.633002 0.990650 -1.670348 10 6 0 -1.514116 -0.222437 -0.134675 11 6 0 -0.878729 -1.580939 0.288763 12 6 0 -1.367038 0.817492 1.003879 13 6 0 -2.998752 -0.433057 -0.467699 14 6 0 -0.818898 -2.561916 -0.886634 15 6 0 0.489460 -1.408494 0.897812 16 6 0 -3.943045 -0.805897 0.487406 17 6 0 -3.470905 -0.247749 -1.767057 18 6 0 2.658963 -0.984297 1.074908 19 6 0 -5.286149 -0.988198 0.208274 20 6 0 -4.810072 -0.420054 -2.100268 21 6 0 -3.203615 2.529756 1.300456 22 6 0 2.417500 -1.300442 2.383291 23 6 0 -5.695417 -0.787373 -1.100573 24 6 0 3.953999 -0.573949 0.498521 25 6 0 -2.799192 3.644531 -0.422070 26 6 0 5.152195 -0.726499 1.207416 27 6 0 3.990391 -0.016958 -0.785694 28 6 0 6.357601 -0.323726 0.655657 29 6 0 5.190406 0.387317 -1.349014 30 6 0 6.379632 0.236311 -0.627152 31 6 0 7.625814 0.653211 -1.204211 32 1 0 -1.530262 -1.997717 1.061592 33 1 0 -0.312866 1.081554 1.107250 34 1 0 -1.734976 0.429386 1.952514 35 1 0 -0.160208 -2.178896 -1.666828 36 1 0 -1.815024 -2.714674 -1.308646 37 1 0 -0.436374 -3.527147 -0.546773 38 1 0 -1.012609 1.183147 -1.366240 39 1 0 -2.758070 0.032887 -2.532530 40 1 0 -5.983065 -1.274474 0.985468 41 1 0 -5.163984 -0.273769 -3.113423 42 1 0 -3.612927 2.120651 2.212706 43 1 0 3.102403 -1.307252 3.218163 44 1 0 -2.866864 4.390489 -1.200691 45 1 0 5.152728 -1.174165 2.194949 46 1 0 3.064088 0.097130 -1.335999 47 1 0 7.280627 -0.446629 1.210540 48 1 0 5.210048 0.820239 -2.342689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599971 4.266383 6.292640 0.000000 5 N 5.073723 3.506371 6.083466 2.957326 0.000000 6 N 2.560116 5.326225 8.705705 3.094927 4.810743 7 N 5.960699 4.643088 6.400538 2.824648 1.353460 8 N 7.159186 4.713559 5.975973 4.773254 2.188183 9 N 9.348064 12.813713 15.748128 9.486534 11.058277 10 C 3.851088 2.891756 5.669519 1.406714 2.467398 11 C 2.834504 3.107466 6.372448 2.392301 3.829914 12 C 3.663064 2.940561 6.368703 2.407079 1.449612 13 C 5.014762 2.369928 4.133583 2.419606 2.855136 14 C 3.920879 4.115646 6.398764 2.823808 5.019491 15 C 1.745062 4.151742 7.838945 3.014584 4.311798 16 C 5.234197 1.352264 3.588337 3.734376 3.369424 17 C 6.251246 3.613616 3.610499 2.745963 3.613211 18 C 2.534357 6.247088 9.962881 4.363024 5.655960 19 C 6.542501 2.333222 2.343790 4.864661 4.395081 20 C 7.399936 4.108187 2.353817 4.133899 4.586477 21 C 5.942798 3.576602 5.813251 4.189472 1.340496 22 C 1.715573 6.006517 10.146875 5.111294 5.867807 23 C 7.497607 3.587481 1.341089 4.989521 4.889870 24 C 3.981632 7.621975 11.115706 5.148889 6.606557 25 C 7.097843 5.188436 6.301251 4.033041 2.089244 26 C 4.705682 8.724106 12.422731 6.530631 7.788847 27 C 4.968923 8.020752 11.039460 4.835786 6.609064 28 C 6.079666 9.992261 13.521484 7.446435 8.794566 29 C 6.287191 9.381876 12.256322 6.007715 7.764765 30 C 6.759469 10.288280 13.446804 7.222755 8.784571 31 C 8.190512 11.681140 14.707388 8.451162 10.022780 32 H 2.775304 2.360469 6.079999 3.304452 4.075760 33 H 3.334635 3.904130 7.419232 2.568589 2.075250 34 H 3.345916 2.317150 6.386583 3.352810 2.059629 35 H 4.387928 4.966740 6.945275 2.534294 5.202381 36 H 4.787610 3.925381 5.467887 3.116181 5.151503 37 H 3.827562 4.629698 7.092738 3.850180 5.928582 38 H 5.212965 4.584242 6.350785 0.972465 2.488918 39 H 6.458364 4.491678 4.493329 2.328564 3.847896 40 H 6.948920 2.570449 2.608363 5.836198 5.085218 41 H 8.352750 5.191101 2.597613 4.752798 5.392163 42 H 5.822808 3.152417 5.825111 4.845603 2.128041 43 H 2.452463 6.815574 11.105590 6.150861 6.683295 44 H 8.043926 6.190500 6.756436 4.633808 3.130097 45 H 4.439358 8.714705 12.667048 7.041158 8.081387 46 H 4.898131 7.387208 10.111249 3.882054 5.891217 47 H 6.780328 10.858664 14.518048 8.493236 9.731070 48 H 7.108233 9.845341 12.366730 6.148164 8.025851 6 7 8 9 10 6 N 0.000000 7 N 5.130198 0.000000 8 N 6.979857 2.254800 0.000000 9 N 7.612526 10.697608 12.767525 0.000000 10 C 3.203323 2.980936 4.424069 10.334113 0.000000 11 C 2.491409 4.471366 5.864633 10.046105 1.558378 12 C 3.550887 2.430184 3.603346 10.352887 1.548996 13 C 4.652130 3.361865 4.203278 11.780112 1.536037 14 C 3.034510 5.407019 6.926102 10.127850 2.553808 15 C 1.297412 4.929555 6.487561 8.869533 2.546974 16 C 5.509437 4.205277 4.389360 12.885668 2.574316 17 C 5.475698 3.644495 4.510126 12.167480 2.548398 18 C 1.379280 6.026979 7.802354 6.864838 4.411134 19 C 6.842315 5.099505 4.859811 14.184070 3.864226 20 C 6.815213 4.634873 4.968099 13.523726 3.842647 21 C 6.048907 2.199934 1.323592 12.300408 3.533917 22 C 2.314152 6.502293 7.984875 7.766181 4.791644 23 C 7.380611 5.253431 5.111362 14.449554 4.328439 24 C 2.458194 6.738525 8.669349 5.389345 5.515866 25 C 6.440593 1.321886 1.355359 11.802387 4.085029 26 C 3.736010 7.974118 9.820883 4.831786 6.818723 27 C 2.841280 6.461538 8.565903 4.832362 5.546679 28 C 4.873808 8.820757 10.747256 3.509321 7.911942 29 C 4.223879 7.475234 9.609319 3.509806 6.840836 30 C 5.069603 8.599262 10.651681 2.595181 7.922389 31 C 6.470749 9.730205 11.798264 1.159990 9.243863 32 H 3.327940 4.961094 5.978716 10.940100 2.140779 33 H 2.963423 2.720347 4.198941 9.367597 2.164664 34 H 3.990526 3.305012 3.917095 10.997051 2.197728 35 H 2.808309 5.334499 7.110456 9.347010 2.829893 36 H 4.068558 5.512301 6.830501 11.091506 2.771282 37 H 3.275046 6.411620 7.883655 10.194435 3.500352 38 H 3.769284 1.992706 4.082588 9.652324 1.934924 39 H 5.246853 3.540251 4.826745 11.463734 2.713360 40 H 7.577843 5.922273 5.387355 15.027095 4.725781 41 H 7.554696 5.218437 5.569676 13.929755 4.711382 42 H 6.374793 3.227741 2.152806 12.896426 3.924954 43 H 3.356705 7.350413 8.732259 7.730810 5.807805 44 H 7.161864 2.101101 2.150378 12.001101 4.923962 45 H 4.090999 8.430789 10.130983 5.633760 7.125991 46 H 2.472334 5.646441 7.817285 5.650043 4.743970 47 H 5.836485 9.801810 11.668860 3.492021 8.899852 48 H 4.856298 7.559696 9.748040 3.492520 7.153802 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910869 3.075600 0.000000 15 C 1.507521 2.900491 3.870881 2.495282 0.000000 16 C 3.167046 3.088357 1.393887 3.838214 4.492066 17 C 3.566955 3.638555 1.394847 3.628175 4.912570 18 C 3.672774 4.411368 5.890097 4.293255 2.217667 19 C 4.447828 4.387818 2.448940 4.861250 5.831790 20 C 4.744532 4.798097 2.438510 4.689344 6.168512 21 C 4.829744 2.528403 3.456386 6.032857 5.413939 22 C 3.915463 4.550950 6.181933 4.770535 2.436321 23 C 5.075479 5.073379 2.792502 5.193766 6.529321 24 C 4.940980 5.523127 7.020982 5.352683 3.585935 25 C 5.612397 3.475133 4.082724 6.531261 6.171741 26 C 6.160035 6.702665 8.326467 6.588456 4.722506 27 C 5.225785 5.709722 7.008737 5.442083 4.126389 28 C 7.353888 7.816245 9.424184 7.674001 5.972474 29 C 6.587165 6.980059 8.277200 6.709955 5.511085 30 C 7.538242 7.937816 9.403594 7.727628 6.302779 31 C 8.918949 9.261427 10.705319 9.041629 7.719889 32 H 1.093373 2.820528 2.635025 2.149406 2.110281 33 H 2.842357 1.091646 3.462441 4.184079 2.624487 34 H 2.746386 1.088997 2.863279 4.224672 3.072184 35 H 2.167524 4.191355 3.541638 1.090540 2.755534 36 H 2.171110 4.245547 2.704475 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726295 38 H 3.224458 2.424209 2.713717 3.780614 3.754830 39 H 3.754470 3.880305 2.130390 3.633506 4.938753 40 H 5.160772 5.067975 3.424295 5.641888 6.474506 41 H 5.625565 5.706123 3.422494 5.392029 7.024176 42 H 4.987902 2.864176 3.752760 6.272077 5.568967 43 H 4.950324 5.421577 7.181497 5.813789 3.495962 44 H 6.467542 4.458242 4.880704 7.254566 7.021170 45 H 6.338571 6.920455 8.607298 6.861656 4.845982 46 H 4.582747 5.062492 6.147607 4.727582 3.726328 47 H 8.289235 8.742014 10.415484 8.629883 6.866071 48 H 7.054318 7.379538 8.512975 7.064507 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796657 0.000000 19 C 1.383863 2.783039 7.992238 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512035 4.146759 6.838805 4.231526 4.779854 22 C 6.655486 7.280581 1.367523 8.010893 8.550742 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900457 7.769714 1.475712 9.253982 9.142556 25 C 4.684214 4.172533 7.311528 5.295703 4.835374 26 C 9.124040 9.134251 2.510025 10.489318 10.501497 27 C 8.073575 7.529096 2.484006 9.380058 8.907230 28 C 10.313298 10.122986 3.780483 11.671273 11.503101 29 C 9.392344 8.694618 3.763632 10.680609 10.061103 30 C 10.434850 9.928080 4.269692 11.759584 11.305324 31 C 11.782575 11.147453 5.704860 13.092293 12.514235 32 H 2.751662 3.850940 4.310081 3.981705 4.821155 33 H 4.138221 4.472348 3.619469 5.461280 5.724322 34 H 2.923702 4.160189 4.698446 4.202708 5.157791 35 H 4.564614 3.834070 4.109976 5.586505 4.990254 36 H 3.376049 3.006294 5.356500 4.162990 3.855161 37 H 4.557573 4.631622 4.321694 5.526001 5.585393 38 H 3.997468 2.872514 4.912989 5.045491 4.186857 39 H 3.350781 1.082977 6.587299 3.865981 2.145394 40 H 2.151584 3.865424 8.647361 1.082440 3.409944 41 H 3.839248 2.163307 8.901992 3.399854 1.083114 42 H 3.413257 4.633358 7.090267 4.059848 5.146852 43 H 7.572763 8.317653 2.212348 8.917906 9.574973 44 H 5.568686 4.711570 8.037502 6.063695 5.265607 45 H 9.261988 9.535344 2.740330 10.627870 10.875429 46 H 7.296586 6.558268 2.673216 8.560910 7.928050 47 H 11.252680 11.158005 4.654811 12.618308 12.535835 48 H 9.717658 8.765324 4.630805 10.952079 10.099500 21 22 23 24 25 21 C 0.000000 22 C 6.887661 0.000000 23 C 4.793471 8.844205 0.000000 24 C 7.842673 2.537908 9.783347 0.000000 25 C 2.091263 7.716002 5.337627 8.015526 0.000000 26 C 8.968356 3.031608 11.090590 1.400527 9.218768 27 C 7.911479 3.763480 9.721500 1.400276 7.722510 28 C 9.998749 4.411699 12.189116 2.421695 10.037700 29 C 9.059212 4.946477 10.951838 2.422007 8.677692 30 C 10.040627 5.207962 12.127607 2.794165 9.793305 31 C 11.272592 6.619174 13.399299 4.229355 10.873844 32 H 4.832720 4.221126 4.846484 5.693969 5.970461 33 H 3.238988 3.841495 6.110583 4.617075 3.884519 34 H 2.644548 4.518952 5.146546 5.956947 4.136226 35 H 6.343383 4.880545 5.735461 4.918464 6.513522 36 H 6.019938 5.791780 4.337653 6.413282 6.495699 37 H 6.910568 4.657047 5.955719 5.393458 7.551915 38 H 3.704745 5.656222 5.087457 5.588553 3.184611 39 H 4.596156 7.261514 3.369174 7.389682 4.183265 40 H 4.721941 8.516107 2.161383 9.973620 6.026179 41 H 5.584365 9.420554 2.144243 9.811925 5.309304 42 H 1.080325 6.935346 4.875570 8.213262 3.150622 43 H 7.626670 1.079884 9.814448 2.942686 8.520580 44 H 3.135517 8.553135 5.900931 8.605646 1.080409 45 H 9.184096 2.744611 11.344264 2.162192 9.659278 46 H 7.221680 4.025469 8.807195 2.146568 6.913564 47 H 10.898912 5.074873 13.184652 3.404355 11.000261 48 H 9.326558 5.884769 11.093081 3.404982 8.707085 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803858 6.149267 8.073749 7.527734 8.391017 33 H 5.757255 4.827835 6.831829 6.066399 6.965064 34 H 7.023130 6.362141 8.230360 7.672208 8.516972 35 H 6.212275 4.762126 7.163619 5.942687 7.048664 36 H 7.669781 6.422927 8.738817 7.661594 8.736426 37 H 6.492527 5.654623 7.606960 6.901251 7.786399 38 H 6.948040 5.177577 7.789656 6.253882 7.489191 39 H 8.782719 6.971058 9.663704 8.043917 9.336458 40 H 11.150944 10.207262 12.381629 11.535069 12.558634 41 H 11.193666 9.449173 12.122516 10.524428 11.819340 42 H 9.270611 8.448090 10.383199 9.653443 10.557782 43 H 2.929509 4.299332 4.257943 5.300040 5.282922 44 H 9.812637 8.162093 10.524287 8.998166 10.153021 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279431 3.311503 0.000000 34 H 9.881265 2.593546 1.778255 0.000000 35 H 8.298011 3.058455 4.283614 4.731032 0.000000 36 H 10.024120 2.492618 4.743879 4.530639 1.775885 37 H 9.105300 2.474386 4.898078 4.856640 1.774421 38 H 8.656180 4.034877 2.572570 3.479095 3.481418 39 H 10.486863 4.306806 4.508516 4.617310 3.519987 40 H 13.918055 4.511799 6.141405 4.678096 6.462067 41 H 12.964696 5.797128 6.571479 6.157617 5.546163 42 H 11.837990 4.756418 3.632101 2.540626 6.742267 43 H 6.622843 5.156465 4.671875 5.293205 5.938647 44 H 11.138382 6.907504 4.774782 5.187891 7.120400 45 H 4.583639 6.828257 6.011995 7.076060 6.644554 46 H 4.597385 5.589711 4.282800 5.827154 3.960533 47 H 2.675785 8.947615 7.746428 9.088400 8.163701 48 H 2.675810 8.059888 6.517128 8.175262 6.187993 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979974 4.815645 0.000000 39 H 3.152193 4.691199 2.393734 0.000000 40 H 4.970886 6.179651 6.022945 4.948343 0.000000 41 H 4.520042 6.286689 4.733832 2.493973 4.298048 42 H 6.246019 7.042928 4.522104 5.254218 4.318628 43 H 6.830368 5.623666 6.644710 8.319350 9.355840 44 H 7.183409 8.308059 3.708465 4.557886 6.825087 45 H 7.949711 6.655195 7.500025 9.294448 11.201732 46 H 5.631404 5.100146 4.218981 5.944185 9.440417 47 H 9.706760 8.492929 8.835934 10.724548 13.291407 48 H 7.931992 7.348956 6.309249 8.009174 11.863821 41 42 43 44 45 41 H 0.000000 42 H 6.042076 0.000000 43 H 10.463759 7.606387 0.000000 44 H 5.539911 4.166540 9.360699 0.000000 45 H 11.637186 9.364446 2.295324 10.334874 0.000000 46 H 8.426029 7.827546 4.765936 7.323075 4.294904 47 H 13.175541 11.236760 4.714740 11.497100 2.454857 48 H 10.459992 10.014369 6.315969 8.904345 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833754 0.0627197 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9415413331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8994240669 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1374 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2801 2462. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000600 -0.000003439 -0.000002326 2 9 0.000000414 -0.000002225 -0.000000407 3 9 -0.000000347 0.000002000 0.000000461 4 8 -0.000000396 0.000001791 0.000000512 5 7 0.000000367 -0.000001105 0.000003557 6 7 -0.000000355 -0.000000518 -0.000001462 7 7 -0.000000129 0.000000552 0.000004025 8 7 0.000000127 -0.000000588 0.000005485 9 7 -0.000000982 0.000001706 -0.000000255 10 6 -0.000000130 0.000000311 0.000000274 11 6 0.000000079 -0.000000600 -0.000001849 12 6 0.000000187 -0.000001370 0.000001552 13 6 -0.000000010 0.000000712 0.000000243 14 6 -0.000000331 0.000001222 -0.000002966 15 6 0.000000556 -0.000001024 -0.000002060 16 6 0.000000112 -0.000000580 -0.000000057 17 6 -0.000000342 0.000002388 0.000000536 18 6 0.000000173 -0.000001561 -0.000001907 19 6 -0.000000026 -0.000000149 -0.000000111 20 6 -0.000000502 0.000002862 0.000000649 21 6 0.000000404 -0.000002008 0.000004278 22 6 0.000000484 -0.000003213 -0.000001916 23 6 -0.000000216 0.000001542 0.000000541 24 6 0.000000100 -0.000000775 -0.000001583 25 6 0.000000151 0.000000777 0.000005412 26 6 0.000000297 -0.000001854 -0.000001924 27 6 -0.000000247 0.000000911 -0.000000750 28 6 0.000000200 -0.000001077 -0.000001697 29 6 -0.000000290 0.000001614 -0.000000631 30 6 -0.000000090 0.000000627 -0.000001053 31 6 0.000000468 0.000001583 -0.000001096 32 1 0.000000181 -0.000001335 -0.000002140 33 1 0.000000298 -0.000001570 0.000001580 34 1 0.000000498 -0.000002469 0.000001096 35 1 -0.000000422 0.000002173 -0.000002720 36 1 -0.000000385 0.000001744 -0.000003036 37 1 -0.000000212 0.000000711 -0.000004408 38 1 -0.000000214 0.000001688 0.000001884 39 1 -0.000000601 0.000003389 0.000000801 40 1 0.000000209 -0.000001168 -0.000000206 41 1 -0.000000715 0.000004216 0.000000926 42 1 0.000000576 -0.000002868 0.000003729 43 1 0.000000700 -0.000004332 -0.000002304 44 1 -0.000000145 0.000001647 0.000006522 45 1 0.000000467 -0.000003010 -0.000002617 46 1 -0.000000315 0.000001604 -0.000000468 47 1 0.000000260 -0.000001791 -0.000002107 48 1 -0.000000506 0.000002856 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006522 RMS 0.000001805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000734 RMS 0.000000088 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 123 124 125 127 151 DE= -1.55D-11 DEPred=-2.03D-11 R= 7.60D-01 Trust test= 7.60D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00300 0.00358 0.00486 0.00502 0.00569 Eigenvalues --- 0.00793 0.00985 0.01202 0.01466 0.01502 Eigenvalues --- 0.01704 0.01854 0.01918 0.02077 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02222 0.02226 0.02244 0.02254 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02476 Eigenvalues --- 0.02515 0.02598 0.02784 0.03651 0.03968 Eigenvalues --- 0.05019 0.05160 0.05301 0.05511 0.05617 Eigenvalues --- 0.05698 0.05983 0.06388 0.06538 0.06928 Eigenvalues --- 0.08070 0.08318 0.08430 0.09327 0.12306 Eigenvalues --- 0.14632 0.15157 0.15507 0.15904 0.15974 Eigenvalues --- 0.15995 0.16002 0.16007 0.16009 0.16012 Eigenvalues --- 0.16042 0.16109 0.16183 0.16475 0.16964 Eigenvalues --- 0.17343 0.19459 0.21822 0.22133 0.22260 Eigenvalues --- 0.22860 0.23163 0.23289 0.24062 0.24097 Eigenvalues --- 0.24689 0.24737 0.24895 0.24954 0.25068 Eigenvalues --- 0.25541 0.25887 0.26332 0.26980 0.27599 Eigenvalues --- 0.28781 0.29461 0.30037 0.31392 0.31834 Eigenvalues --- 0.32721 0.33305 0.33755 0.34507 0.34525 Eigenvalues --- 0.34598 0.34690 0.34875 0.35001 0.35211 Eigenvalues --- 0.35469 0.35492 0.35578 0.35616 0.35667 Eigenvalues --- 0.35742 0.35792 0.36061 0.36072 0.36576 Eigenvalues --- 0.37068 0.40681 0.41653 0.42366 0.42694 Eigenvalues --- 0.42971 0.43713 0.44334 0.46086 0.46574 Eigenvalues --- 0.46747 0.46984 0.47636 0.47867 0.48003 Eigenvalues --- 0.48299 0.49287 0.50024 0.50501 0.52253 Eigenvalues --- 0.52549 0.53731 0.55693 0.56528 0.61328 Eigenvalues --- 0.63944 0.66626 1.32271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-8.07770430D-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= 2.99813415D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003891 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 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-0.00000 -3.13064 D102 0.02405 -0.00000 0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11917 -0.00000 0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 -0.00000 -0.00000 3.13695 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 3.12347 0.00000 0.00000 0.00000 0.00000 3.12347 D112 -0.01142 0.00000 0.00000 0.00000 0.00000 -0.01142 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 3.14001 0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.324465D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763095 -1.701407 2.596215 2 9 0 -3.549698 -0.999446 1.766627 3 9 0 -6.991870 -0.956879 -1.398884 4 8 0 -0.814831 0.236339 -1.265756 5 7 0 -2.119059 2.019092 0.700596 6 7 0 1.555738 -1.052737 0.249912 7 7 0 -1.848853 2.725712 -0.421693 8 7 0 -3.658652 3.572105 0.623472 9 7 0 8.633011 0.990605 -1.670379 10 6 0 -1.514118 -0.222433 -0.134663 11 6 0 -0.878726 -1.580936 0.288765 12 6 0 -1.367052 0.817484 1.003903 13 6 0 -2.998750 -0.433055 -0.467700 14 6 0 -0.818894 -2.561905 -0.886638 15 6 0 0.489463 -1.408486 0.897813 16 6 0 -3.943046 -0.805916 0.487393 17 6 0 -3.470897 -0.247723 -1.767056 18 6 0 2.658965 -0.984284 1.074907 19 6 0 -5.286149 -0.988217 0.208251 20 6 0 -4.810062 -0.420025 -2.100278 21 6 0 -3.203647 2.529730 1.300467 22 6 0 2.417499 -1.300403 2.383297 23 6 0 -5.695410 -0.787368 -1.100594 24 6 0 3.954003 -0.573948 0.498516 25 6 0 -2.799195 3.644533 -0.422036 26 6 0 5.152193 -0.726449 1.207431 27 6 0 3.990403 -0.017017 -0.785726 28 6 0 6.357601 -0.323688 0.655666 29 6 0 5.190419 0.387245 -1.349052 30 6 0 6.379639 0.236288 -0.627170 31 6 0 7.625823 0.653175 -1.204236 32 1 0 -1.530256 -1.997720 1.061593 33 1 0 -0.312882 1.081547 1.107286 34 1 0 -1.734998 0.429368 1.952532 35 1 0 -0.160209 -2.178876 -1.666832 36 1 0 -1.815020 -2.714666 -1.308647 37 1 0 -0.436362 -3.527136 -0.546785 38 1 0 -1.012601 1.183167 -1.366207 39 1 0 -2.758061 0.032932 -2.532521 40 1 0 -5.983067 -1.274511 0.985436 41 1 0 -5.163971 -0.273722 -3.113432 42 1 0 -3.612975 2.120611 2.212703 43 1 0 3.102399 -1.307198 3.218171 44 1 0 -2.866856 4.390501 -1.200649 45 1 0 5.152722 -1.174066 2.194985 46 1 0 3.064104 0.097033 -1.336046 47 1 0 7.280621 -0.446551 1.210566 48 1 0 5.210066 0.820118 -2.342749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447600 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599948 4.266381 6.292640 0.000000 5 N 5.073687 3.506383 6.083462 2.957323 0.000000 6 N 2.560116 5.326232 8.705707 3.094925 4.810757 7 N 5.960656 4.643104 6.400547 2.824645 1.353460 8 N 7.159155 4.713572 5.975950 4.773242 2.188183 9 N 9.348065 12.813731 15.748121 9.486535 11.058314 10 C 3.851072 2.891754 5.669519 1.406714 2.467396 11 C 2.834504 3.107459 6.372452 2.392301 3.829913 12 C 3.663031 2.940566 6.368700 2.407079 1.449611 13 C 5.014755 2.369928 4.133583 2.419605 2.855135 14 C 3.920894 4.115627 6.398761 2.823812 5.019489 15 C 1.745063 4.151743 7.838949 3.014575 4.311795 16 C 5.234195 1.352264 3.588337 3.734375 3.369430 17 C 6.251242 3.613616 3.610499 2.745962 3.613201 18 C 2.534357 6.247095 9.962882 4.363013 5.655961 19 C 6.542504 2.333222 2.343790 4.864660 4.395085 20 C 7.399936 4.108187 2.353817 4.133898 4.586467 21 C 5.942771 3.576611 5.813224 4.189461 1.340495 22 C 1.715573 6.006520 10.146878 5.111273 5.867783 23 C 7.497610 3.587480 1.341089 4.989520 4.889866 24 C 3.981633 7.621987 11.115706 5.148883 6.606571 25 C 7.097804 5.188453 6.301251 4.033033 2.089245 26 C 4.705682 8.724112 12.422731 6.530619 7.788837 27 C 4.968924 8.020772 11.039458 4.835792 6.609116 28 C 6.079666 9.992270 13.521483 7.446426 8.794567 29 C 6.287192 9.381898 12.256318 6.007723 7.764821 30 C 6.759470 10.288296 13.446801 7.222755 8.784601 31 C 8.190514 11.681158 14.707383 8.451163 10.022815 32 H 2.775306 2.360460 6.080011 3.304453 4.075756 33 H 3.334587 3.904131 7.419229 2.568590 2.075250 34 H 3.345893 2.317155 6.386578 3.352811 2.059628 35 H 4.387942 4.966722 6.945262 2.534296 5.202379 36 H 4.787621 3.925353 5.467882 3.116191 5.151501 37 H 3.827588 4.629681 7.092741 3.850182 5.928581 38 H 5.212932 4.584246 6.350790 0.972465 2.488914 39 H 6.458359 4.491678 4.493329 2.328564 3.847883 40 H 6.948924 2.570449 2.608363 5.836197 5.085225 41 H 8.352751 5.191101 2.597613 4.752798 5.392150 42 H 5.822791 3.152418 5.825070 4.845592 2.128041 43 H 2.452463 6.815576 11.105593 6.150837 6.683264 44 H 8.043883 6.190519 6.756442 4.633801 3.130097 45 H 4.439358 8.714705 12.667051 7.041140 8.081353 46 H 4.898133 7.387234 10.111246 3.882071 5.891298 47 H 6.780327 10.858670 14.518047 8.493224 9.731056 48 H 7.108235 9.845367 12.366724 6.148178 8.025931 6 7 8 9 10 6 N 0.000000 7 N 5.130202 0.000000 8 N 6.979870 2.254800 0.000000 9 N 7.612526 10.697630 12.767571 0.000000 10 C 3.203329 2.980938 4.424061 10.334123 0.000000 11 C 2.491409 4.471366 5.864628 10.046104 1.558379 12 C 3.550906 2.430183 3.603346 10.352923 1.548996 13 C 4.652133 3.361872 4.203264 11.780115 1.536037 14 C 3.034503 5.407021 6.926091 10.127837 2.553807 15 C 1.297411 4.929544 6.487558 8.869533 2.546972 16 C 5.509442 4.205291 4.389359 12.885677 2.574315 17 C 5.475699 3.644495 4.510096 12.167473 2.548399 18 C 1.379280 6.026965 7.802356 6.864839 4.411133 19 C 6.842318 5.099519 4.859804 14.184075 3.864225 20 C 6.815213 4.634875 4.968065 13.523717 3.842647 21 C 6.048925 2.199934 1.323593 12.300460 3.533909 22 C 2.314152 6.502255 7.984856 7.766183 4.791633 23 C 7.380613 5.253440 5.111340 14.449550 4.328439 24 C 2.458194 6.738522 8.669365 5.389345 5.515870 25 C 6.440598 1.321886 1.355359 11.802416 4.085025 26 C 3.736013 7.974090 9.820874 4.831786 6.818720 27 C 2.841276 6.461578 8.565960 4.832362 5.546695 28 C 4.873811 8.820739 10.747258 3.509322 7.911942 29 C 4.223877 7.475278 9.609383 3.509806 6.840852 30 C 5.069603 8.599275 10.651717 2.595181 7.922398 31 C 6.470750 9.730224 11.798306 1.159990 9.243873 32 H 3.327939 4.961094 5.978711 10.940098 2.140779 33 H 2.963444 2.720342 4.198944 9.367641 2.164664 34 H 3.990551 3.305011 3.917096 10.997094 2.197729 35 H 2.808304 5.334498 7.110442 9.346997 2.829891 36 H 4.068553 5.512308 6.830487 11.091494 2.771282 37 H 3.275033 6.411620 7.883646 10.194409 3.500352 38 H 3.769281 1.992704 4.082577 9.652328 1.934924 39 H 5.246853 3.540242 4.826708 11.463723 2.713361 40 H 7.577847 5.922290 5.387357 15.027104 4.725780 41 H 7.554696 5.218435 5.569634 13.929739 4.711382 42 H 6.374816 3.227741 2.152807 12.896488 3.924943 43 H 3.356706 7.350365 8.732232 7.730814 5.807791 44 H 7.161865 2.101101 2.150378 12.001120 4.923960 45 H 4.091005 8.430737 10.130948 5.633760 7.125982 46 H 2.472327 5.646516 7.817370 5.650042 4.743995 47 H 5.836489 9.801777 11.668846 3.492022 8.899849 48 H 4.856294 7.559768 9.748131 3.492520 7.153825 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900490 3.870882 2.495284 0.000000 16 C 3.167044 3.088358 1.393887 3.838201 4.492068 17 C 3.566961 3.638550 1.394847 3.628181 4.912572 18 C 3.672774 4.411374 5.890096 4.293256 2.217667 19 C 4.447828 4.387817 2.448940 4.861239 5.831793 20 C 4.744538 4.798092 2.438510 4.689349 6.168515 21 C 4.829739 2.528403 3.456369 6.032846 5.413939 22 C 3.915464 4.550933 6.181927 4.770545 2.436321 23 C 5.075482 5.073376 2.792502 5.193763 6.529325 24 C 4.940980 5.523144 7.020983 5.352679 3.585935 25 C 5.612394 3.475132 4.082723 6.531257 6.171732 26 C 6.160039 6.702664 8.326465 6.588467 4.722509 27 C 5.225781 5.709771 7.008744 5.442056 4.126387 28 C 7.353891 7.816253 9.424183 7.674008 5.972475 29 C 6.587161 6.980109 8.277208 6.709929 5.511083 30 C 7.538242 7.937847 9.403597 7.727618 6.302779 31 C 8.918949 9.261461 10.705323 9.041617 7.719889 32 H 1.093373 2.820521 2.635032 2.149406 2.110281 33 H 2.842353 1.091646 3.462439 4.184080 2.624481 34 H 2.746388 1.088997 2.863279 4.224671 3.072192 35 H 2.167523 4.191357 3.541628 1.090540 2.755537 36 H 2.171109 4.245544 2.704470 1.092564 3.447495 37 H 2.163682 4.706011 4.018137 1.092475 2.726297 38 H 3.224457 2.424208 2.713720 3.780618 3.754817 39 H 3.754480 3.880300 2.130390 3.633521 4.938754 40 H 5.160770 5.067976 3.424295 5.641873 6.474510 41 H 5.625573 5.706117 3.422494 5.392039 7.024179 42 H 4.987896 2.864176 3.752737 6.272062 5.568973 43 H 4.950324 5.421554 7.181490 5.813801 3.495962 44 H 6.467540 4.458241 4.880706 7.254564 7.021159 45 H 6.338579 6.920433 8.607293 6.861683 4.845987 46 H 4.582739 5.062564 6.147619 4.727535 3.726324 47 H 8.289239 8.742010 10.415481 8.629897 6.866073 48 H 7.054312 7.379605 8.512986 7.064467 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630501 6.796653 0.000000 19 C 1.383863 2.783039 7.992242 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512028 4.146730 6.838815 4.231513 4.779821 22 C 6.655486 7.280575 1.367523 8.010896 8.550739 23 C 2.364915 2.384082 8.635228 1.385969 1.384973 24 C 7.900463 7.769710 1.475712 9.253987 9.142552 25 C 4.684224 4.172520 7.311518 5.295713 4.835361 26 C 9.124042 9.134246 2.510026 10.489321 10.501493 27 C 8.073587 7.529093 2.484006 9.380065 8.907224 28 C 10.313302 10.122981 3.780484 11.671276 11.503095 29 C 9.392356 8.694614 3.763632 10.680616 10.061096 30 C 10.434858 9.928075 4.269693 11.759589 11.305318 31 C 11.782584 11.147447 5.704861 13.092299 12.514227 32 H 2.751665 3.850953 4.310081 3.981711 4.821170 33 H 4.138221 4.472344 3.619473 5.461279 5.724318 34 H 2.923703 4.160185 4.698462 4.202706 5.157786 35 H 4.564598 3.834065 4.109979 5.586489 4.990247 36 H 3.376030 3.006306 5.356500 4.162972 3.855169 37 H 4.557564 4.631632 4.321693 5.525994 5.585403 38 H 3.997474 2.872516 4.912971 5.045497 4.186860 39 H 3.350781 1.082977 6.587293 3.865981 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413239 4.633322 7.090288 4.059821 5.146809 43 H 7.572762 8.317644 2.212349 8.917909 9.574968 44 H 5.568700 4.711560 8.037485 6.063710 5.265600 45 H 9.261987 9.535340 2.740331 10.627872 10.875428 46 H 7.296602 6.558267 2.673215 8.560919 7.928044 47 H 11.252681 11.157998 4.654811 12.618310 12.535829 48 H 9.717672 8.765320 4.630805 10.952087 10.099491 21 22 23 24 25 21 C 0.000000 22 C 6.887649 0.000000 23 C 4.793445 8.844206 0.000000 24 C 7.842697 2.537909 9.783347 0.000000 25 C 2.091263 7.715968 5.337626 8.015527 0.000000 26 C 8.968357 3.031606 11.090590 1.400527 9.218743 27 C 7.911540 3.763484 9.721500 1.400276 7.722555 28 C 9.998761 4.411699 12.189115 2.421696 10.037685 29 C 9.059279 4.946480 10.951837 2.422008 8.677742 30 C 10.040669 5.207964 12.127606 2.794166 9.793325 31 C 11.272640 6.619176 13.399297 4.229356 10.873870 32 H 4.832712 4.221128 4.846495 5.693969 5.970459 33 H 3.238993 3.841467 6.110580 4.617096 3.884517 34 H 2.644549 4.518948 5.146542 5.956974 4.136227 35 H 6.343371 4.880557 5.735449 4.918462 6.513514 36 H 6.019921 5.791788 4.337648 6.413279 6.495698 37 H 6.910559 4.657064 5.955721 5.393448 7.551912 38 H 3.704736 5.656190 5.087461 5.588542 3.184603 39 H 4.596123 7.261505 3.369174 7.389674 4.183241 40 H 4.721935 8.516113 2.161382 9.973627 6.026194 41 H 5.584327 9.420550 2.144243 9.811918 5.309284 42 H 1.080325 6.935348 4.875531 8.213297 3.150623 43 H 7.626652 1.079884 9.814448 2.942687 8.520537 44 H 3.135518 8.553096 5.900936 8.605640 1.080409 45 H 9.184072 2.744607 11.344265 2.162193 9.659228 46 H 7.221767 4.025473 8.807195 2.146568 6.913642 47 H 10.898909 5.074872 13.184651 3.404355 11.000230 48 H 9.326648 5.884772 11.093078 3.404982 8.707165 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407853 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149264 8.073751 7.527731 8.391016 33 H 5.757250 4.827898 6.831837 6.066463 6.965102 34 H 7.023139 6.362195 8.230377 7.672263 8.517011 35 H 6.212290 4.762097 7.163628 5.942658 7.048655 36 H 7.669793 6.422904 8.738824 7.661570 8.736417 37 H 6.492540 5.654580 7.606964 6.901208 7.786379 38 H 6.948017 5.177591 7.789638 6.253898 7.489190 39 H 8.782711 6.971051 9.663695 8.043909 9.336449 40 H 11.150949 10.207272 12.381636 11.535079 12.558643 41 H 11.193661 9.449162 12.122508 10.524414 11.819329 42 H 9.270625 8.448158 10.383224 9.653517 10.557835 43 H 2.929506 4.299338 4.257942 5.300046 5.282926 44 H 9.812603 8.162131 10.524262 8.998209 10.153031 45 H 1.084263 3.402115 2.131756 3.872894 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279473 3.311492 0.000000 34 H 9.881307 2.593540 1.778255 0.000000 35 H 8.298000 3.058455 4.283620 4.731035 0.000000 36 H 10.024110 2.492617 4.743879 4.530634 1.775885 37 H 9.105277 2.474387 4.898077 4.856641 1.774421 38 H 8.656182 4.034877 2.572567 3.479095 3.481420 39 H 10.486853 4.306821 4.508513 4.617306 3.519992 40 H 13.918064 4.511802 6.141405 4.678095 6.462049 41 H 12.964682 5.797144 6.571474 6.157611 5.546160 42 H 11.838049 4.756409 3.632109 2.540628 6.742253 43 H 6.622848 5.156466 4.671839 5.293195 5.938661 44 H 11.138399 6.907504 4.774780 5.187892 7.120392 45 H 4.583639 6.828263 6.011964 7.076049 6.644585 46 H 4.597385 5.589705 4.282893 5.827226 3.960477 47 H 2.675786 8.947619 7.746421 9.088407 8.163720 48 H 2.675810 8.059882 6.517211 8.175331 6.187947 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979987 4.815647 0.000000 39 H 3.152219 4.691216 2.393733 0.000000 40 H 4.970863 6.179640 6.022951 4.948343 0.000000 41 H 4.520058 6.286705 4.733834 2.493972 4.298048 42 H 6.245994 7.042917 4.522095 5.254182 4.318608 43 H 6.830378 5.623686 6.644672 8.319339 9.355847 44 H 7.183412 8.308057 3.708458 4.557864 6.825108 45 H 7.949737 6.655232 7.499990 9.294442 11.201736 46 H 5.631363 5.100078 4.219019 5.944179 9.440430 47 H 9.706775 8.492946 8.835909 10.724539 13.291412 48 H 7.931955 7.348895 6.309281 8.009165 11.863832 41 42 43 44 45 41 H 0.000000 42 H 6.042029 0.000000 43 H 10.463753 7.606385 0.000000 44 H 5.539896 4.166541 9.360649 0.000000 45 H 11.637184 9.364436 2.295312 10.334814 0.000000 46 H 8.426017 7.827635 4.765944 7.323147 4.294904 47 H 13.175534 11.236772 4.714736 11.497057 2.454856 48 H 10.459975 10.014463 6.315977 8.904421 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off 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 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9420906655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8999733617 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 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 2.35D-15 for 2225 2124. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3610 233. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000519 -0.000003506 -0.000002262 2 9 0.000000357 -0.000002286 -0.000000371 3 9 -0.000000339 0.000001995 0.000000448 4 8 -0.000000163 0.000001533 0.000000703 5 7 0.000000084 -0.000000695 0.000002991 6 7 0.000000367 -0.000000320 -0.000001766 7 7 0.000000107 0.000000613 0.000004236 8 7 0.000000374 -0.000000882 0.000005804 9 7 0.000000236 0.000002117 -0.000000821 10 6 0.000000060 0.000000075 0.000000082 11 6 -0.000000003 -0.000000216 -0.000001669 12 6 0.000000321 -0.000001262 0.000001450 13 6 -0.000000206 0.000000613 0.000000240 14 6 -0.000000209 0.000001097 -0.000003135 15 6 -0.000000169 -0.000001365 -0.000001663 16 6 0.000000094 -0.000000543 -0.000000043 17 6 -0.000000460 0.000002377 0.000000620 18 6 0.000000282 -0.000001477 -0.000001673 19 6 0.000000064 -0.000000173 0.000000139 20 6 -0.000000462 0.000002857 0.000000674 21 6 0.000000347 -0.000001367 0.000004074 22 6 0.000000537 -0.000003236 -0.000002333 23 6 -0.000000297 0.000001589 0.000000258 24 6 0.000000109 -0.000000819 -0.000001503 25 6 -0.000000120 0.000000416 0.000005612 26 6 0.000000237 -0.000001678 -0.000002087 27 6 -0.000000105 0.000000862 -0.000000867 28 6 0.000000111 -0.000001059 -0.000001829 29 6 -0.000000275 0.000001584 -0.000000491 30 6 -0.000000162 0.000000597 -0.000000999 31 6 -0.000000909 0.000001116 -0.000000459 32 1 0.000000205 -0.000001433 -0.000002174 33 1 0.000000283 -0.000001396 0.000001634 34 1 0.000000438 -0.000002621 0.000001057 35 1 -0.000000443 0.000002148 -0.000002698 36 1 -0.000000347 0.000001729 -0.000003033 37 1 -0.000000216 0.000000683 -0.000004423 38 1 -0.000000313 0.000001882 0.000001918 39 1 -0.000000542 0.000003351 0.000000783 40 1 0.000000190 -0.000001157 -0.000000178 41 1 -0.000000705 0.000004184 0.000000945 42 1 0.000000567 -0.000002818 0.000003725 43 1 0.000000713 -0.000004361 -0.000002308 44 1 -0.000000144 0.000001606 0.000006552 45 1 0.000000486 -0.000003102 -0.000002588 46 1 -0.000000278 0.000001667 -0.000000442 47 1 0.000000280 -0.000001855 -0.000002152 48 1 -0.000000501 0.000002936 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006552 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 0.000000670 RMS 0.000000079 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 123 124 125 127 152 DE= 1.41D-11 DEPred=-2.32D-11 R=-6.06D-01 Trust test=-6.06D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00279 0.00336 0.00492 0.00502 0.00572 Eigenvalues --- 0.00799 0.00993 0.01203 0.01478 0.01503 Eigenvalues --- 0.01705 0.01855 0.01923 0.02077 0.02102 Eigenvalues --- 0.02151 0.02165 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02220 0.02227 0.02245 0.02254 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02476 Eigenvalues --- 0.02515 0.02606 0.02788 0.03652 0.03971 Eigenvalues --- 0.05022 0.05163 0.05295 0.05509 0.05617 Eigenvalues --- 0.05698 0.05988 0.06397 0.06537 0.06922 Eigenvalues --- 0.08072 0.08324 0.08430 0.09327 0.12311 Eigenvalues --- 0.14634 0.15157 0.15511 0.15905 0.15974 Eigenvalues --- 0.15995 0.16002 0.16007 0.16009 0.16012 Eigenvalues --- 0.16042 0.16109 0.16180 0.16473 0.16953 Eigenvalues --- 0.17338 0.19462 0.21797 0.22126 0.22255 Eigenvalues --- 0.22860 0.23170 0.23286 0.24062 0.24098 Eigenvalues --- 0.24699 0.24751 0.24895 0.24956 0.25066 Eigenvalues --- 0.25542 0.25887 0.26333 0.26982 0.27598 Eigenvalues --- 0.28780 0.29461 0.30040 0.31400 0.31829 Eigenvalues --- 0.32721 0.33304 0.33753 0.34508 0.34525 Eigenvalues --- 0.34598 0.34690 0.34875 0.35005 0.35211 Eigenvalues --- 0.35469 0.35492 0.35578 0.35616 0.35667 Eigenvalues --- 0.35742 0.35793 0.36061 0.36073 0.36576 Eigenvalues --- 0.37073 0.40679 0.41658 0.42382 0.42700 Eigenvalues --- 0.42973 0.43711 0.44335 0.46086 0.46590 Eigenvalues --- 0.46744 0.46981 0.47639 0.47869 0.48009 Eigenvalues --- 0.48292 0.49284 0.50031 0.50494 0.52251 Eigenvalues --- 0.52553 0.53728 0.55698 0.56526 0.61330 Eigenvalues --- 0.63936 0.66525 1.32218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-6.62913266D-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= 2.78937867D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003897 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 -0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91076 A14 1.92111 -0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 -0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96069 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 -0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 -0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 0.00000 0.00000 -0.00000 -0.00000 1.91847 A33 1.90018 -0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 -0.00000 0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18401 0.00000 0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A44 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A45 2.00376 -0.00000 0.00000 0.00000 0.00000 2.00376 A46 2.07385 -0.00000 0.00000 0.00000 0.00000 2.07385 A47 2.20548 0.00000 0.00000 -0.00000 -0.00000 2.20548 A48 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 A49 2.11168 0.00000 0.00000 -0.00000 -0.00000 2.11168 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06630 0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12003 -0.00000 0.00000 0.00000 0.00000 2.12003 A53 2.09686 -0.00000 0.00000 -0.00000 -0.00000 2.09686 A54 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A55 2.14144 -0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21416 -0.00000 0.00000 -0.00000 -0.00000 2.21416 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11087 -0.00000 0.00000 0.00000 0.00000 2.11087 A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25126 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08399 -0.00000 0.00000 0.00000 0.00000 2.08399 A62 2.13095 -0.00000 0.00000 -0.00000 -0.00000 2.13095 A63 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12366 -0.00000 0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 -0.00000 0.00000 -0.00000 -0.00000 2.15687 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A74 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A75 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A76 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A77 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A78 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A81 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14100 0.00000 0.00000 -0.00000 -0.00000 3.14100 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13898 -0.00000 0.00000 -0.00001 -0.00001 3.13898 D3 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84307 -0.00000 0.00000 -0.00001 -0.00001 -2.84308 D6 -0.75732 0.00000 0.00000 -0.00001 -0.00001 -0.75733 D7 1.35589 0.00000 0.00000 -0.00001 -0.00001 1.35588 D8 3.03742 -0.00000 0.00000 0.00000 0.00000 3.03743 D9 0.00984 -0.00000 0.00000 -0.00000 -0.00000 0.00984 D10 -1.02799 -0.00000 0.00000 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0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.044907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763097 -1.701448 2.596207 2 9 0 -3.549691 -0.999406 1.766642 3 9 0 -6.991879 -0.956886 -1.398854 4 8 0 -0.814835 0.236320 -1.265777 5 7 0 -2.119046 2.019100 0.700567 6 7 0 1.555734 -1.052733 0.249914 7 7 0 -1.848857 2.725703 -0.421735 8 7 0 -3.658627 3.572125 0.623458 9 7 0 8.633003 0.990650 -1.670348 10 6 0 -1.514116 -0.222437 -0.134675 11 6 0 -0.878729 -1.580939 0.288763 12 6 0 -1.367038 0.817492 1.003879 13 6 0 -2.998753 -0.433057 -0.467698 14 6 0 -0.818898 -2.561916 -0.886634 15 6 0 0.489460 -1.408493 0.897812 16 6 0 -3.943045 -0.805897 0.487406 17 6 0 -3.470905 -0.247749 -1.767056 18 6 0 2.658963 -0.984297 1.074908 19 6 0 -5.286149 -0.988198 0.208274 20 6 0 -4.810072 -0.420054 -2.100268 21 6 0 -3.203615 2.529756 1.300456 22 6 0 2.417500 -1.300441 2.383291 23 6 0 -5.695417 -0.787373 -1.100573 24 6 0 3.953999 -0.573949 0.498521 25 6 0 -2.799192 3.644531 -0.422070 26 6 0 5.152195 -0.726499 1.207416 27 6 0 3.990392 -0.016958 -0.785694 28 6 0 6.357602 -0.323727 0.655657 29 6 0 5.190406 0.387317 -1.349013 30 6 0 6.379632 0.236311 -0.627152 31 6 0 7.625815 0.653210 -1.204211 32 1 0 -1.530262 -1.997717 1.061592 33 1 0 -0.312866 1.081555 1.107250 34 1 0 -1.734976 0.429386 1.952514 35 1 0 -0.160208 -2.178896 -1.666828 36 1 0 -1.815023 -2.714674 -1.308646 37 1 0 -0.436373 -3.527146 -0.546773 38 1 0 -1.012609 1.183147 -1.366240 39 1 0 -2.758070 0.032887 -2.532530 40 1 0 -5.983065 -1.274475 0.985468 41 1 0 -5.163985 -0.273769 -3.113423 42 1 0 -3.612927 2.120651 2.212706 43 1 0 3.102404 -1.307252 3.218163 44 1 0 -2.866865 4.390489 -1.200691 45 1 0 5.152728 -1.174166 2.194948 46 1 0 3.064088 0.097130 -1.335999 47 1 0 7.280627 -0.446629 1.210540 48 1 0 5.210049 0.820239 -2.342689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599971 4.266383 6.292640 0.000000 5 N 5.073723 3.506371 6.083466 2.957326 0.000000 6 N 2.560116 5.326225 8.705705 3.094927 4.810743 7 N 5.960699 4.643088 6.400538 2.824647 1.353460 8 N 7.159186 4.713559 5.975973 4.773254 2.188183 9 N 9.348064 12.813713 15.748128 9.486534 11.058277 10 C 3.851089 2.891756 5.669519 1.406714 2.467398 11 C 2.834504 3.107466 6.372448 2.392301 3.829914 12 C 3.663064 2.940562 6.368703 2.407079 1.449612 13 C 5.014762 2.369928 4.133583 2.419606 2.855136 14 C 3.920879 4.115646 6.398765 2.823808 5.019491 15 C 1.745062 4.151741 7.838945 3.014584 4.311798 16 C 5.234197 1.352264 3.588337 3.734376 3.369424 17 C 6.251246 3.613616 3.610499 2.745963 3.613211 18 C 2.534357 6.247088 9.962881 4.363024 5.655960 19 C 6.542501 2.333222 2.343790 4.864661 4.395081 20 C 7.399936 4.108187 2.353817 4.133899 4.586477 21 C 5.942799 3.576602 5.813251 4.189472 1.340496 22 C 1.715573 6.006517 10.146875 5.111294 5.867807 23 C 7.497607 3.587481 1.341089 4.989521 4.889870 24 C 3.981632 7.621975 11.115706 5.148890 6.606557 25 C 7.097844 5.188436 6.301251 4.033040 2.089244 26 C 4.705682 8.724106 12.422731 6.530631 7.788848 27 C 4.968923 8.020752 11.039461 4.835786 6.609064 28 C 6.079666 9.992261 13.521484 7.446436 8.794566 29 C 6.287191 9.381876 12.256322 6.007716 7.764765 30 C 6.759469 10.288280 13.446805 7.222756 8.784572 31 C 8.190512 11.681140 14.707388 8.451163 10.022781 32 H 2.775304 2.360469 6.079998 3.304452 4.075760 33 H 3.334635 3.904130 7.419232 2.568589 2.075250 34 H 3.345917 2.317150 6.386583 3.352810 2.059629 35 H 4.387928 4.966740 6.945275 2.534294 5.202381 36 H 4.787610 3.925381 5.467887 3.116181 5.151503 37 H 3.827561 4.629698 7.092738 3.850180 5.928582 38 H 5.212965 4.584242 6.350785 0.972465 2.488918 39 H 6.458364 4.491678 4.493329 2.328564 3.847896 40 H 6.948919 2.570448 2.608363 5.836198 5.085218 41 H 8.352750 5.191101 2.597613 4.752798 5.392163 42 H 5.822808 3.152417 5.825110 4.845603 2.128041 43 H 2.452463 6.815573 11.105590 6.150861 6.683295 44 H 8.043926 6.190500 6.756436 4.633808 3.130097 45 H 4.439358 8.714705 12.667048 7.041158 8.081387 46 H 4.898131 7.387208 10.111250 3.882054 5.891217 47 H 6.780328 10.858664 14.518048 8.493237 9.731071 48 H 7.108233 9.845341 12.366731 6.148164 8.025852 6 7 8 9 10 6 N 0.000000 7 N 5.130198 0.000000 8 N 6.979857 2.254800 0.000000 9 N 7.612526 10.697609 12.767526 0.000000 10 C 3.203323 2.980936 4.424069 10.334113 0.000000 11 C 2.491409 4.471366 5.864633 10.046105 1.558378 12 C 3.550887 2.430184 3.603346 10.352888 1.548996 13 C 4.652130 3.361865 4.203277 11.780112 1.536037 14 C 3.034510 5.407019 6.926102 10.127850 2.553808 15 C 1.297412 4.929555 6.487561 8.869533 2.546974 16 C 5.509437 4.205277 4.389360 12.885669 2.574316 17 C 5.475698 3.644495 4.510126 12.167480 2.548399 18 C 1.379280 6.026980 7.802354 6.864838 4.411135 19 C 6.842315 5.099505 4.859810 14.184071 3.864226 20 C 6.815213 4.634873 4.968098 13.523726 3.842647 21 C 6.048907 2.199934 1.323592 12.300409 3.533917 22 C 2.314152 6.502293 7.984875 7.766181 4.791644 23 C 7.380611 5.253432 5.111362 14.449554 4.328439 24 C 2.458194 6.738525 8.669349 5.389345 5.515867 25 C 6.440593 1.321886 1.355359 11.802388 4.085028 26 C 3.736010 7.974118 9.820883 4.831786 6.818723 27 C 2.841280 6.461538 8.565903 4.832362 5.546679 28 C 4.873808 8.820757 10.747257 3.509321 7.911942 29 C 4.223879 7.475234 9.609320 3.509806 6.840836 30 C 5.069603 8.599262 10.651682 2.595181 7.922389 31 C 6.470749 9.730205 11.798265 1.159990 9.243863 32 H 3.327940 4.961094 5.978715 10.940100 2.140779 33 H 2.963423 2.720347 4.198941 9.367598 2.164664 34 H 3.990526 3.305012 3.917095 10.997051 2.197728 35 H 2.808308 5.334499 7.110456 9.347009 2.829893 36 H 4.068558 5.512301 6.830501 11.091506 2.771282 37 H 3.275046 6.411620 7.883655 10.194434 3.500352 38 H 3.769284 1.992706 4.082588 9.652324 1.934924 39 H 5.246853 3.540251 4.826744 11.463735 2.713360 40 H 7.577843 5.922273 5.387355 15.027095 4.725781 41 H 7.554696 5.218437 5.569675 13.929755 4.711382 42 H 6.374793 3.227741 2.152806 12.896427 3.924954 43 H 3.356705 7.350413 8.732259 7.730810 5.807805 44 H 7.161864 2.101101 2.150378 12.001102 4.923962 45 H 4.090999 8.430790 10.130984 5.633760 7.125991 46 H 2.472334 5.646442 7.817285 5.650043 4.743970 47 H 5.836485 9.801811 11.668861 3.492021 8.899852 48 H 4.856298 7.559696 9.748041 3.492520 7.153803 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910869 3.075600 0.000000 15 C 1.507521 2.900491 3.870881 2.495282 0.000000 16 C 3.167046 3.088357 1.393887 3.838214 4.492066 17 C 3.566955 3.638555 1.394847 3.628175 4.912570 18 C 3.672774 4.411368 5.890097 4.293255 2.217667 19 C 4.447828 4.387818 2.448940 4.861250 5.831790 20 C 4.744532 4.798097 2.438510 4.689345 6.168512 21 C 4.829744 2.528403 3.456385 6.032857 5.413939 22 C 3.915464 4.550950 6.181933 4.770535 2.436321 23 C 5.075479 5.073379 2.792502 5.193767 6.529321 24 C 4.940980 5.523127 7.020982 5.352683 3.585935 25 C 5.612397 3.475133 4.082724 6.531261 6.171740 26 C 6.160035 6.702666 8.326467 6.588455 4.722506 27 C 5.225785 5.709722 7.008737 5.442082 4.126389 28 C 7.353888 7.816245 9.424184 7.674001 5.972474 29 C 6.587165 6.980059 8.277201 6.709955 5.511085 30 C 7.538243 7.937816 9.403594 7.727628 6.302779 31 C 8.918949 9.261428 10.705319 9.041629 7.719889 32 H 1.093373 2.820528 2.635025 2.149406 2.110281 33 H 2.842357 1.091646 3.462441 4.184079 2.624487 34 H 2.746386 1.088997 2.863279 4.224672 3.072184 35 H 2.167524 4.191355 3.541638 1.090540 2.755534 36 H 2.171110 4.245547 2.704475 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726295 38 H 3.224458 2.424209 2.713717 3.780614 3.754830 39 H 3.754470 3.880305 2.130390 3.633506 4.938753 40 H 5.160772 5.067975 3.424295 5.641888 6.474506 41 H 5.625565 5.706123 3.422494 5.392030 7.024176 42 H 4.987902 2.864176 3.752760 6.272077 5.568967 43 H 4.950324 5.421577 7.181497 5.813789 3.495962 44 H 6.467542 4.458241 4.880704 7.254566 7.021170 45 H 6.338571 6.920455 8.607298 6.861656 4.845982 46 H 4.582747 5.062492 6.147607 4.727582 3.726328 47 H 8.289235 8.742014 10.415484 8.629883 6.866071 48 H 7.054318 7.379539 8.512976 7.064507 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796657 0.000000 19 C 1.383863 2.783039 7.992238 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512035 4.146759 6.838806 4.231526 4.779854 22 C 6.655486 7.280581 1.367523 8.010893 8.550742 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900457 7.769714 1.475712 9.253983 9.142556 25 C 4.684214 4.172533 7.311529 5.295703 4.835373 26 C 9.124040 9.134251 2.510025 10.489318 10.501497 27 C 8.073576 7.529096 2.484006 9.380058 8.907230 28 C 10.313298 10.122987 3.780483 11.671273 11.503101 29 C 9.392344 8.694618 3.763632 10.680609 10.061103 30 C 10.434850 9.928081 4.269692 11.759584 11.305325 31 C 11.782575 11.147453 5.704860 13.092294 12.514235 32 H 2.751662 3.850940 4.310081 3.981704 4.821155 33 H 4.138221 4.472348 3.619469 5.461280 5.724322 34 H 2.923702 4.160189 4.698446 4.202708 5.157791 35 H 4.564614 3.834070 4.109976 5.586506 4.990254 36 H 3.376049 3.006294 5.356499 4.162990 3.855161 37 H 4.557573 4.631622 4.321694 5.526000 5.585393 38 H 3.997468 2.872514 4.912989 5.045491 4.186857 39 H 3.350781 1.082977 6.587299 3.865981 2.145394 40 H 2.151584 3.865424 8.647361 1.082440 3.409944 41 H 3.839248 2.163307 8.901993 3.399854 1.083114 42 H 3.413257 4.633357 7.090268 4.059848 5.146852 43 H 7.572763 8.317653 2.212348 8.917906 9.574973 44 H 5.568686 4.711569 8.037503 6.063695 5.265606 45 H 9.261988 9.535344 2.740330 10.627870 10.875429 46 H 7.296586 6.558269 2.673216 8.560910 7.928050 47 H 11.252680 11.158005 4.654811 12.618308 12.535835 48 H 9.717658 8.765324 4.630805 10.952079 10.099500 21 22 23 24 25 21 C 0.000000 22 C 6.887662 0.000000 23 C 4.793470 8.844205 0.000000 24 C 7.842674 2.537908 9.783347 0.000000 25 C 2.091263 7.716002 5.337626 8.015526 0.000000 26 C 8.968356 3.031608 11.090590 1.400527 9.218768 27 C 7.911480 3.763480 9.721501 1.400276 7.722511 28 C 9.998750 4.411699 12.189117 2.421695 10.037701 29 C 9.059213 4.946477 10.951838 2.422007 8.677693 30 C 10.040628 5.207962 12.127608 2.794165 9.793306 31 C 11.272592 6.619174 13.399300 4.229355 10.873845 32 H 4.832719 4.221126 4.846484 5.693969 5.970461 33 H 3.238988 3.841496 6.110583 4.617076 3.884518 34 H 2.644548 4.518952 5.146546 5.956947 4.136226 35 H 6.343383 4.880545 5.735462 4.918464 6.513521 36 H 6.019938 5.791780 4.337654 6.413282 6.495698 37 H 6.910568 4.657047 5.955719 5.393458 7.551915 38 H 3.704745 5.656222 5.087457 5.588553 3.184611 39 H 4.596155 7.261514 3.369174 7.389682 4.183264 40 H 4.721941 8.516107 2.161383 9.973620 6.026179 41 H 5.584365 9.420554 2.144243 9.811926 5.309303 42 H 1.080325 6.935346 4.875570 8.213262 3.150622 43 H 7.626671 1.079884 9.814448 2.942686 8.520580 44 H 3.135517 8.553136 5.900931 8.605647 1.080409 45 H 9.184097 2.744611 11.344264 2.162192 9.659279 46 H 7.221680 4.025469 8.807196 2.146568 6.913564 47 H 10.898912 5.074873 13.184652 3.404355 11.000262 48 H 9.326559 5.884769 11.093081 3.404982 8.707086 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803858 6.149267 8.073749 7.527734 8.391017 33 H 5.757255 4.827836 6.831830 6.066400 6.965065 34 H 7.023131 6.362141 8.230360 7.672208 8.516973 35 H 6.212274 4.762126 7.163618 5.942687 7.048664 36 H 7.669781 6.422927 8.738817 7.661594 8.736425 37 H 6.492526 5.654623 7.606959 6.901251 7.786399 38 H 6.948040 5.177577 7.789656 6.253882 7.489191 39 H 8.782719 6.971058 9.663704 8.043918 9.336458 40 H 11.150944 10.207262 12.381630 11.535069 12.558635 41 H 11.193667 9.449173 12.122517 10.524428 11.819341 42 H 9.270612 8.448091 10.383199 9.653444 10.557783 43 H 2.929509 4.299332 4.257943 5.300040 5.282922 44 H 9.812638 8.162094 10.524288 8.998167 10.153022 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279432 3.311503 0.000000 34 H 9.881266 2.593546 1.778255 0.000000 35 H 8.298011 3.058455 4.283614 4.731032 0.000000 36 H 10.024120 2.492618 4.743879 4.530639 1.775885 37 H 9.105300 2.474386 4.898078 4.856640 1.774421 38 H 8.656180 4.034877 2.572570 3.479095 3.481418 39 H 10.486863 4.306806 4.508516 4.617310 3.519988 40 H 13.918056 4.511799 6.141405 4.678096 6.462067 41 H 12.964696 5.797128 6.571479 6.157617 5.546163 42 H 11.837991 4.756418 3.632101 2.540626 6.742267 43 H 6.622843 5.156465 4.671876 5.293205 5.938647 44 H 11.138383 6.907504 4.774782 5.187891 7.120400 45 H 4.583639 6.828257 6.011996 7.076060 6.644553 46 H 4.597385 5.589712 4.282800 5.827154 3.960533 47 H 2.675785 8.947615 7.746429 9.088401 8.163701 48 H 2.675810 8.059888 6.517128 8.175262 6.187993 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979974 4.815645 0.000000 39 H 3.152193 4.691199 2.393734 0.000000 40 H 4.970886 6.179650 6.022945 4.948343 0.000000 41 H 4.520042 6.286689 4.733833 2.493973 4.298048 42 H 6.246019 7.042928 4.522104 5.254217 4.318628 43 H 6.830368 5.623666 6.644710 8.319351 9.355840 44 H 7.183409 8.308059 3.708465 4.557885 6.825087 45 H 7.949711 6.655195 7.500025 9.294448 11.201732 46 H 5.631405 5.100146 4.218982 5.944185 9.440418 47 H 9.706760 8.492928 8.835934 10.724549 13.291407 48 H 7.931992 7.348956 6.309249 8.009175 11.863821 41 42 43 44 45 41 H 0.000000 42 H 6.042076 0.000000 43 H 10.463759 7.606388 0.000000 44 H 5.539910 4.166540 9.360699 0.000000 45 H 11.637186 9.364446 2.295324 10.334874 0.000000 46 H 8.426030 7.827546 4.765936 7.323076 4.294904 47 H 13.175542 11.236761 4.714740 11.497101 2.454857 48 H 10.459993 10.014370 6.315969 8.904346 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833755 0.0627197 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9415290676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8994118012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2285 2029. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3121 594. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000593 -0.000003404 -0.000002319 2 9 0.000000416 -0.000002221 -0.000000404 3 9 -0.000000344 0.000001999 0.000000462 4 8 -0.000000400 0.000001778 0.000000510 5 7 0.000000400 -0.000001116 0.000003590 6 7 -0.000000366 -0.000000490 -0.000001454 7 7 -0.000000195 0.000000520 0.000004016 8 7 0.000000102 -0.000000594 0.000005446 9 7 -0.000001009 0.000001698 -0.000000243 10 6 -0.000000132 0.000000319 0.000000269 11 6 0.000000079 -0.000000593 -0.000001855 12 6 0.000000188 -0.000001368 0.000001557 13 6 -0.000000003 0.000000709 0.000000243 14 6 -0.000000330 0.000001224 -0.000002967 15 6 0.000000578 -0.000001076 -0.000002067 16 6 0.000000113 -0.000000584 -0.000000059 17 6 -0.000000339 0.000002389 0.000000537 18 6 0.000000170 -0.000001561 -0.000001906 19 6 -0.000000026 -0.000000147 -0.000000114 20 6 -0.000000503 0.000002860 0.000000648 21 6 0.000000416 -0.000002015 0.000004267 22 6 0.000000487 -0.000003237 -0.000001923 23 6 -0.000000219 0.000001545 0.000000541 24 6 0.000000098 -0.000000771 -0.000001583 25 6 0.000000184 0.000000843 0.000005434 26 6 0.000000297 -0.000001857 -0.000001927 27 6 -0.000000245 0.000000916 -0.000000749 28 6 0.000000198 -0.000001078 -0.000001693 29 6 -0.000000297 0.000001610 -0.000000636 30 6 -0.000000090 0.000000629 -0.000001052 31 6 0.000000501 0.000001592 -0.000001111 32 1 0.000000185 -0.000001333 -0.000002136 33 1 0.000000301 -0.000001578 0.000001581 34 1 0.000000498 -0.000002468 0.000001099 35 1 -0.000000421 0.000002173 -0.000002721 36 1 -0.000000388 0.000001744 -0.000003037 37 1 -0.000000211 0.000000712 -0.000004408 38 1 -0.000000220 0.000001682 0.000001887 39 1 -0.000000597 0.000003393 0.000000802 40 1 0.000000209 -0.000001167 -0.000000206 41 1 -0.000000714 0.000004215 0.000000926 42 1 0.000000580 -0.000002869 0.000003730 43 1 0.000000700 -0.000004332 -0.000002303 44 1 -0.000000149 0.000001650 0.000006521 45 1 0.000000467 -0.000003011 -0.000002614 46 1 -0.000000315 0.000001604 -0.000000470 47 1 0.000000260 -0.000001791 -0.000002106 48 1 -0.000000507 0.000002857 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006521 RMS 0.000001805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000765 RMS 0.000000090 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 123 124 125 127 153 DE= 1.50D-11 DEPred=-2.04D-11 R=-7.34D-01 Trust test=-7.34D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00300 0.00358 0.00486 0.00502 0.00569 Eigenvalues --- 0.00794 0.00986 0.01202 0.01468 0.01502 Eigenvalues --- 0.01704 0.01854 0.01918 0.02077 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02222 0.02226 0.02244 0.02254 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02477 Eigenvalues --- 0.02515 0.02598 0.02784 0.03649 0.03967 Eigenvalues --- 0.05019 0.05161 0.05303 0.05511 0.05617 Eigenvalues --- 0.05698 0.05983 0.06388 0.06538 0.06929 Eigenvalues --- 0.08074 0.08321 0.08430 0.09327 0.12306 Eigenvalues --- 0.14633 0.15157 0.15507 0.15904 0.15974 Eigenvalues --- 0.15995 0.16002 0.16007 0.16009 0.16012 Eigenvalues --- 0.16042 0.16110 0.16182 0.16475 0.16953 Eigenvalues --- 0.17343 0.19463 0.21817 0.22133 0.22257 Eigenvalues --- 0.22860 0.23164 0.23288 0.24063 0.24096 Eigenvalues --- 0.24687 0.24742 0.24895 0.24957 0.25069 Eigenvalues --- 0.25546 0.25887 0.26334 0.26980 0.27608 Eigenvalues --- 0.28781 0.29464 0.30039 0.31400 0.31833 Eigenvalues --- 0.32721 0.33304 0.33753 0.34508 0.34525 Eigenvalues --- 0.34598 0.34690 0.34875 0.35002 0.35212 Eigenvalues --- 0.35470 0.35492 0.35578 0.35616 0.35667 Eigenvalues --- 0.35742 0.35793 0.36061 0.36072 0.36575 Eigenvalues --- 0.37071 0.40681 0.41653 0.42364 0.42694 Eigenvalues --- 0.42971 0.43713 0.44334 0.46086 0.46577 Eigenvalues --- 0.46747 0.46984 0.47636 0.47867 0.48004 Eigenvalues --- 0.48300 0.49287 0.50026 0.50505 0.52254 Eigenvalues --- 0.52551 0.53731 0.55693 0.56529 0.61330 Eigenvalues --- 0.63943 0.66668 1.32309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-8.41899299D-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= 2.99651737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003849 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.343010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763095 -1.701408 2.596214 2 9 0 -3.549698 -0.999446 1.766627 3 9 0 -6.991871 -0.956879 -1.398884 4 8 0 -0.814830 0.236338 -1.265756 5 7 0 -2.119058 2.019092 0.700595 6 7 0 1.555738 -1.052738 0.249912 7 7 0 -1.848853 2.725711 -0.421694 8 7 0 -3.658651 3.572106 0.623472 9 7 0 8.633011 0.990606 -1.670378 10 6 0 -1.514118 -0.222433 -0.134663 11 6 0 -0.878726 -1.580936 0.288765 12 6 0 -1.367051 0.817484 1.003903 13 6 0 -2.998750 -0.433055 -0.467700 14 6 0 -0.818894 -2.561905 -0.886638 15 6 0 0.489463 -1.408486 0.897813 16 6 0 -3.943046 -0.805916 0.487393 17 6 0 -3.470897 -0.247723 -1.767056 18 6 0 2.658965 -0.984285 1.074907 19 6 0 -5.286149 -0.988217 0.208251 20 6 0 -4.810062 -0.420026 -2.100278 21 6 0 -3.203646 2.529731 1.300467 22 6 0 2.417499 -1.300403 2.383296 23 6 0 -5.695410 -0.787368 -1.100593 24 6 0 3.954003 -0.573948 0.498516 25 6 0 -2.799194 3.644533 -0.422036 26 6 0 5.152193 -0.726449 1.207430 27 6 0 3.990402 -0.017016 -0.785725 28 6 0 6.357601 -0.323688 0.655665 29 6 0 5.190418 0.387246 -1.349051 30 6 0 6.379639 0.236289 -0.627170 31 6 0 7.625822 0.653177 -1.204236 32 1 0 -1.530256 -1.997721 1.061593 33 1 0 -0.312882 1.081547 1.107286 34 1 0 -1.734997 0.429368 1.952531 35 1 0 -0.160210 -2.178877 -1.666832 36 1 0 -1.815021 -2.714666 -1.308647 37 1 0 -0.436363 -3.527136 -0.546785 38 1 0 -1.012601 1.183167 -1.366208 39 1 0 -2.758061 0.032931 -2.532521 40 1 0 -5.983067 -1.274511 0.985436 41 1 0 -5.163971 -0.273722 -3.113431 42 1 0 -3.612974 2.120611 2.212702 43 1 0 3.102399 -1.307199 3.218171 44 1 0 -2.866855 4.390501 -1.200649 45 1 0 5.152722 -1.174067 2.194985 46 1 0 3.064103 0.097034 -1.336046 47 1 0 7.280621 -0.446551 1.210566 48 1 0 5.210066 0.820120 -2.342748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447600 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599948 4.266381 6.292640 0.000000 5 N 5.073687 3.506383 6.083462 2.957323 0.000000 6 N 2.560116 5.326232 8.705707 3.094925 4.810757 7 N 5.960656 4.643104 6.400547 2.824645 1.353460 8 N 7.159155 4.713572 5.975950 4.773242 2.188183 9 N 9.348065 12.813731 15.748121 9.486535 11.058313 10 C 3.851072 2.891754 5.669519 1.406714 2.467396 11 C 2.834504 3.107459 6.372452 2.392301 3.829913 12 C 3.663031 2.940566 6.368700 2.407079 1.449611 13 C 5.014755 2.369928 4.133582 2.419605 2.855135 14 C 3.920894 4.115627 6.398761 2.823812 5.019489 15 C 1.745063 4.151743 7.838949 3.014575 4.311795 16 C 5.234195 1.352264 3.588337 3.734375 3.369430 17 C 6.251242 3.613616 3.610499 2.745962 3.613201 18 C 2.534357 6.247095 9.962882 4.363013 5.655960 19 C 6.542504 2.333222 2.343790 4.864660 4.395085 20 C 7.399936 4.108187 2.353817 4.133898 4.586468 21 C 5.942771 3.576611 5.813225 4.189462 1.340495 22 C 1.715573 6.006520 10.146877 5.111273 5.867783 23 C 7.497610 3.587480 1.341089 4.989520 4.889866 24 C 3.981633 7.621986 11.115705 5.148883 6.606570 25 C 7.097804 5.188453 6.301251 4.033033 2.089245 26 C 4.705682 8.724112 12.422731 6.530619 7.788837 27 C 4.968924 8.020772 11.039458 4.835792 6.609115 28 C 6.079666 9.992269 13.521482 7.446426 8.794566 29 C 6.287192 9.381897 12.256317 6.007722 7.764820 30 C 6.759470 10.288296 13.446801 7.222754 8.784600 31 C 8.190514 11.681157 14.707383 8.451163 10.022814 32 H 2.775306 2.360460 6.080011 3.304453 4.075757 33 H 3.334587 3.904131 7.419229 2.568590 2.075250 34 H 3.345893 2.317155 6.386578 3.352811 2.059628 35 H 4.387942 4.966722 6.945262 2.534296 5.202379 36 H 4.787621 3.925353 5.467882 3.116191 5.151501 37 H 3.827588 4.629681 7.092741 3.850181 5.928581 38 H 5.212932 4.584246 6.350790 0.972465 2.488914 39 H 6.458359 4.491678 4.493329 2.328564 3.847883 40 H 6.948924 2.570449 2.608363 5.836197 5.085225 41 H 8.352751 5.191101 2.597613 4.752798 5.392151 42 H 5.822791 3.152418 5.825070 4.845592 2.128041 43 H 2.452463 6.815576 11.105593 6.150837 6.683264 44 H 8.043884 6.190519 6.756443 4.633801 3.130097 45 H 4.439358 8.714705 12.667051 7.041140 8.081352 46 H 4.898132 7.387233 10.111246 3.882071 5.891297 47 H 6.780327 10.858670 14.518047 8.493224 9.731056 48 H 7.108235 9.845367 12.366724 6.148178 8.025929 6 7 8 9 10 6 N 0.000000 7 N 5.130202 0.000000 8 N 6.979869 2.254800 0.000000 9 N 7.612526 10.697629 12.767569 0.000000 10 C 3.203329 2.980938 4.424061 10.334123 0.000000 11 C 2.491409 4.471366 5.864628 10.046104 1.558379 12 C 3.550905 2.430183 3.603346 10.352922 1.548996 13 C 4.652133 3.361872 4.203265 11.780115 1.536037 14 C 3.034503 5.407021 6.926092 10.127837 2.553807 15 C 1.297411 4.929545 6.487558 8.869533 2.546972 16 C 5.509442 4.205291 4.389359 12.885677 2.574315 17 C 5.475699 3.644495 4.510096 12.167473 2.548399 18 C 1.379280 6.026965 7.802356 6.864839 4.411133 19 C 6.842318 5.099519 4.859804 14.184075 3.864225 20 C 6.815213 4.634875 4.968065 13.523716 3.842647 21 C 6.048924 2.199934 1.323593 12.300458 3.533909 22 C 2.314152 6.502255 7.984856 7.766183 4.791633 23 C 7.380613 5.253440 5.111340 14.449550 4.328439 24 C 2.458194 6.738521 8.669364 5.389345 5.515870 25 C 6.440598 1.321886 1.355359 11.802414 4.085026 26 C 3.736013 7.974089 9.820874 4.831786 6.818720 27 C 2.841276 6.461577 8.565959 4.832362 5.546694 28 C 4.873811 8.820738 10.747257 3.509322 7.911942 29 C 4.223877 7.475276 9.609381 3.509806 6.840852 30 C 5.069603 8.599274 10.651715 2.595181 7.922397 31 C 6.470750 9.730223 11.798305 1.159990 9.243872 32 H 3.327939 4.961094 5.978711 10.940098 2.140779 33 H 2.963444 2.720342 4.198944 9.367640 2.164664 34 H 3.990550 3.305011 3.917096 10.997093 2.197729 35 H 2.808304 5.334498 7.110442 9.346997 2.829891 36 H 4.068554 5.512308 6.830487 11.091495 2.771282 37 H 3.275033 6.411621 7.883646 10.194410 3.500352 38 H 3.769280 1.992704 4.082577 9.652327 1.934924 39 H 5.246853 3.540243 4.826708 11.463723 2.713361 40 H 7.577847 5.922290 5.387357 15.027103 4.725780 41 H 7.554696 5.218435 5.569634 13.929739 4.711382 42 H 6.374816 3.227741 2.152807 12.896487 3.924943 43 H 3.356706 7.350365 8.732232 7.730814 5.807791 44 H 7.161865 2.101101 2.150378 12.001119 4.923960 45 H 4.091005 8.430737 10.130948 5.633760 7.125982 46 H 2.472327 5.646514 7.817369 5.650042 4.743995 47 H 5.836489 9.801776 11.668846 3.492022 8.899848 48 H 4.856294 7.559766 9.748129 3.492520 7.153824 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900490 3.870882 2.495284 0.000000 16 C 3.167044 3.088358 1.393887 3.838201 4.492068 17 C 3.566961 3.638551 1.394847 3.628181 4.912572 18 C 3.672774 4.411374 5.890096 4.293256 2.217667 19 C 4.447828 4.387817 2.448940 4.861239 5.831793 20 C 4.744538 4.798092 2.438510 4.689349 6.168515 21 C 4.829739 2.528403 3.456370 6.032846 5.413939 22 C 3.915464 4.550933 6.181927 4.770545 2.436321 23 C 5.075482 5.073376 2.792502 5.193763 6.529325 24 C 4.940980 5.523144 7.020983 5.352679 3.585935 25 C 5.612394 3.475132 4.082724 6.531257 6.171732 26 C 6.160039 6.702664 8.326465 6.588467 4.722508 27 C 5.225781 5.709770 7.008743 5.442056 4.126387 28 C 7.353891 7.816252 9.424183 7.674008 5.972475 29 C 6.587161 6.980108 8.277207 6.709929 5.511083 30 C 7.538242 7.937846 9.403597 7.727618 6.302779 31 C 8.918949 9.261460 10.705322 9.041618 7.719889 32 H 1.093373 2.820521 2.635032 2.149406 2.110281 33 H 2.842353 1.091646 3.462439 4.184080 2.624481 34 H 2.746388 1.088997 2.863279 4.224671 3.072192 35 H 2.167523 4.191357 3.541628 1.090540 2.755537 36 H 2.171109 4.245544 2.704470 1.092564 3.447495 37 H 2.163682 4.706011 4.018137 1.092475 2.726297 38 H 3.224457 2.424208 2.713720 3.780618 3.754817 39 H 3.754480 3.880300 2.130390 3.633521 4.938754 40 H 5.160770 5.067976 3.424295 5.641873 6.474510 41 H 5.625573 5.706117 3.422494 5.392039 7.024179 42 H 4.987896 2.864176 3.752737 6.272062 5.568972 43 H 4.950324 5.421554 7.181490 5.813801 3.495962 44 H 6.467540 4.458241 4.880707 7.254564 7.021159 45 H 6.338579 6.920433 8.607293 6.861683 4.845987 46 H 4.582739 5.062563 6.147618 4.727536 3.726324 47 H 8.289239 8.742010 10.415481 8.629898 6.866073 48 H 7.054312 7.379604 8.512985 7.064468 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630500 6.796653 0.000000 19 C 1.383863 2.783039 7.992242 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512028 4.146730 6.838815 4.231513 4.779822 22 C 6.655486 7.280575 1.367523 8.010896 8.550739 23 C 2.364915 2.384082 8.635228 1.385969 1.384973 24 C 7.900463 7.769710 1.475712 9.253987 9.142552 25 C 4.684224 4.172520 7.311518 5.295713 4.835362 26 C 9.124042 9.134246 2.510026 10.489321 10.501493 27 C 8.073586 7.529092 2.484006 9.380065 8.907224 28 C 10.313301 10.122980 3.780484 11.671276 11.503095 29 C 9.392355 8.694614 3.763632 10.680615 10.061095 30 C 10.434858 9.928075 4.269693 11.759589 11.305317 31 C 11.782583 11.147447 5.704861 13.092299 12.514227 32 H 2.751665 3.850953 4.310081 3.981711 4.821170 33 H 4.138221 4.472344 3.619472 5.461279 5.724318 34 H 2.923703 4.160185 4.698462 4.202706 5.157786 35 H 4.564599 3.834065 4.109979 5.586489 4.990247 36 H 3.376030 3.006306 5.356500 4.162972 3.855169 37 H 4.557564 4.631632 4.321693 5.525994 5.585403 38 H 3.997473 2.872516 4.912971 5.045497 4.186860 39 H 3.350781 1.082977 6.587293 3.865981 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409944 41 H 3.839248 2.163307 8.901988 3.399854 1.083114 42 H 3.413239 4.633322 7.090288 4.059821 5.146810 43 H 7.572762 8.317644 2.212349 8.917909 9.574968 44 H 5.568700 4.711561 8.037485 6.063710 5.265600 45 H 9.261987 9.535339 2.740331 10.627872 10.875428 46 H 7.296601 6.558267 2.673215 8.560919 7.928044 47 H 11.252681 11.157998 4.654811 12.618310 12.535829 48 H 9.717672 8.765320 4.630805 10.952086 10.099491 21 22 23 24 25 21 C 0.000000 22 C 6.887649 0.000000 23 C 4.793445 8.844206 0.000000 24 C 7.842696 2.537909 9.783347 0.000000 25 C 2.091263 7.715968 5.337626 8.015526 0.000000 26 C 8.968356 3.031606 11.090590 1.400527 9.218742 27 C 7.911539 3.763484 9.721500 1.400276 7.722553 28 C 9.998760 4.411699 12.189115 2.421696 10.037684 29 C 9.059277 4.946480 10.951836 2.422008 8.677741 30 C 10.040668 5.207964 12.127605 2.794166 9.793323 31 C 11.272638 6.619176 13.399296 4.229356 10.873868 32 H 4.832712 4.221128 4.846495 5.693969 5.970460 33 H 3.238993 3.841466 6.110580 4.617095 3.884517 34 H 2.644549 4.518948 5.146542 5.956973 4.136227 35 H 6.343371 4.880557 5.735449 4.918463 6.513514 36 H 6.019921 5.791788 4.337648 6.413279 6.495698 37 H 6.910559 4.657064 5.955721 5.393449 7.551912 38 H 3.704736 5.656190 5.087461 5.588542 3.184604 39 H 4.596123 7.261505 3.369174 7.389674 4.183242 40 H 4.721935 8.516113 2.161382 9.973627 6.026194 41 H 5.584328 9.420550 2.144243 9.811918 5.309285 42 H 1.080325 6.935347 4.875532 8.213296 3.150623 43 H 7.626652 1.079884 9.814448 2.942687 8.520537 44 H 3.135518 8.553096 5.900937 8.605639 1.080409 45 H 9.184071 2.744607 11.344265 2.162193 9.659227 46 H 7.221765 4.025473 8.807195 2.146568 6.913640 47 H 10.898908 5.074872 13.184651 3.404355 11.000229 48 H 9.326646 5.884772 11.093078 3.404982 8.707163 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149264 8.073751 7.527731 8.391016 33 H 5.757249 4.827896 6.831836 6.066462 6.965101 34 H 7.023139 6.362194 8.230376 7.672262 8.517010 35 H 6.212290 4.762097 7.163629 5.942658 7.048655 36 H 7.669793 6.422904 8.738824 7.661571 8.736417 37 H 6.492540 5.654581 7.606965 6.901209 7.786380 38 H 6.948016 5.177590 7.789638 6.253897 7.489190 39 H 8.782711 6.971050 9.663695 8.043908 9.336448 40 H 11.150949 10.207272 12.381635 11.535079 12.558643 41 H 11.193661 9.449162 12.122508 10.524414 11.819328 42 H 9.270625 8.448157 10.383223 9.653516 10.557834 43 H 2.929506 4.299338 4.257942 5.300046 5.282926 44 H 9.812602 8.162129 10.524261 8.998207 10.153030 45 H 1.084263 3.402115 2.131756 3.872894 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279472 3.311491 0.000000 34 H 9.881306 2.593540 1.778255 0.000000 35 H 8.298001 3.058455 4.283620 4.731035 0.000000 36 H 10.024110 2.492617 4.743879 4.530634 1.775885 37 H 9.105278 2.474387 4.898077 4.856641 1.774421 38 H 8.656181 4.034876 2.572567 3.479095 3.481420 39 H 10.486852 4.306821 4.508513 4.617306 3.519992 40 H 13.918064 4.511802 6.141405 4.678095 6.462049 41 H 12.964682 5.797144 6.571474 6.157611 5.546160 42 H 11.838048 4.756409 3.632109 2.540628 6.742253 43 H 6.622848 5.156466 4.671839 5.293195 5.938661 44 H 11.138397 6.907504 4.774780 5.187892 7.120392 45 H 4.583639 6.828263 6.011964 7.076049 6.644585 46 H 4.597385 5.589705 4.282891 5.827225 3.960478 47 H 2.675786 8.947619 7.746421 9.088406 8.163721 48 H 2.675810 8.059882 6.517210 8.175330 6.187948 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979987 4.815647 0.000000 39 H 3.152219 4.691216 2.393733 0.000000 40 H 4.970863 6.179640 6.022951 4.948343 0.000000 41 H 4.520058 6.286704 4.733834 2.493972 4.298048 42 H 6.245994 7.042917 4.522095 5.254182 4.318608 43 H 6.830378 5.623686 6.644672 8.319339 9.355846 44 H 7.183413 8.308057 3.708458 4.557865 6.825108 45 H 7.949737 6.655232 7.499990 9.294441 11.201736 46 H 5.631364 5.100079 4.219018 5.944178 9.440429 47 H 9.706775 8.492946 8.835908 10.724539 13.291412 48 H 7.931956 7.348896 6.309280 8.009165 11.863832 41 42 43 44 45 41 H 0.000000 42 H 6.042030 0.000000 43 H 10.463753 7.606384 0.000000 44 H 5.539896 4.166541 9.360649 0.000000 45 H 11.637184 9.364435 2.295312 10.334813 0.000000 46 H 8.426017 7.827633 4.765944 7.323145 4.294904 47 H 13.175534 11.236771 4.714736 11.497057 2.454856 48 H 10.459975 10.014462 6.315977 8.904418 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off 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 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9421107306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8999934268 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2273 1747. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1276 576. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000524 -0.000003535 -0.000002267 2 9 0.000000355 -0.000002289 -0.000000373 3 9 -0.000000341 0.000001996 0.000000447 4 8 -0.000000161 0.000001542 0.000000704 5 7 0.000000056 -0.000000686 0.000002964 6 7 0.000000375 -0.000000342 -0.000001773 7 7 0.000000162 0.000000639 0.000004243 8 7 0.000000395 -0.000000878 0.000005836 9 7 0.000000257 0.000002123 -0.000000831 10 6 0.000000061 0.000000069 0.000000087 11 6 -0.000000004 -0.000000220 -0.000001663 12 6 0.000000321 -0.000001263 0.000001447 13 6 -0.000000211 0.000000615 0.000000240 14 6 -0.000000210 0.000001096 -0.000003135 15 6 -0.000000187 -0.000001322 -0.000001658 16 6 0.000000094 -0.000000540 -0.000000042 17 6 -0.000000463 0.000002376 0.000000619 18 6 0.000000284 -0.000001478 -0.000001674 19 6 0.000000064 -0.000000174 0.000000140 20 6 -0.000000460 0.000002859 0.000000675 21 6 0.000000338 -0.000001361 0.000004084 22 6 0.000000535 -0.000003216 -0.000002327 23 6 -0.000000294 0.000001586 0.000000259 24 6 0.000000111 -0.000000822 -0.000001503 25 6 -0.000000148 0.000000361 0.000005592 26 6 0.000000237 -0.000001675 -0.000002085 27 6 -0.000000106 0.000000858 -0.000000868 28 6 0.000000113 -0.000001058 -0.000001833 29 6 -0.000000270 0.000001588 -0.000000487 30 6 -0.000000162 0.000000595 -0.000001000 31 6 -0.000000936 0.000001108 -0.000000447 32 1 0.000000202 -0.000001435 -0.000002177 33 1 0.000000281 -0.000001390 0.000001633 34 1 0.000000438 -0.000002621 0.000001055 35 1 -0.000000443 0.000002148 -0.000002696 36 1 -0.000000345 0.000001729 -0.000003033 37 1 -0.000000217 0.000000683 -0.000004423 38 1 -0.000000308 0.000001889 0.000001914 39 1 -0.000000545 0.000003348 0.000000782 40 1 0.000000190 -0.000001158 -0.000000178 41 1 -0.000000706 0.000004184 0.000000945 42 1 0.000000563 -0.000002817 0.000003724 43 1 0.000000713 -0.000004362 -0.000002308 44 1 -0.000000141 0.000001604 0.000006553 45 1 0.000000486 -0.000003102 -0.000002590 46 1 -0.000000278 0.000001667 -0.000000441 47 1 0.000000280 -0.000001855 -0.000002153 48 1 -0.000000501 0.000002935 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006553 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 0.000000694 RMS 0.000000081 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 123 124 125 127 154 DE= -1.27D-11 DEPred=-2.34D-11 R= 5.43D-01 Trust test= 5.43D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00279 0.00337 0.00491 0.00502 0.00572 Eigenvalues --- 0.00800 0.00993 0.01203 0.01482 0.01503 Eigenvalues --- 0.01706 0.01855 0.01924 0.02078 0.02102 Eigenvalues --- 0.02151 0.02165 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02220 0.02227 0.02246 0.02254 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02476 Eigenvalues --- 0.02515 0.02607 0.02788 0.03649 0.03970 Eigenvalues --- 0.05022 0.05164 0.05297 0.05510 0.05618 Eigenvalues --- 0.05698 0.05989 0.06399 0.06537 0.06923 Eigenvalues --- 0.08077 0.08326 0.08430 0.09327 0.12311 Eigenvalues --- 0.14634 0.15156 0.15511 0.15904 0.15974 Eigenvalues --- 0.15995 0.16002 0.16007 0.16009 0.16012 Eigenvalues --- 0.16042 0.16109 0.16180 0.16474 0.16942 Eigenvalues --- 0.17339 0.19466 0.21790 0.22126 0.22252 Eigenvalues --- 0.22860 0.23170 0.23286 0.24063 0.24098 Eigenvalues --- 0.24697 0.24755 0.24895 0.24959 0.25068 Eigenvalues --- 0.25547 0.25887 0.26335 0.26981 0.27608 Eigenvalues --- 0.28781 0.29463 0.30041 0.31408 0.31827 Eigenvalues --- 0.32721 0.33304 0.33751 0.34508 0.34525 Eigenvalues --- 0.34598 0.34690 0.34875 0.35005 0.35211 Eigenvalues --- 0.35470 0.35492 0.35578 0.35616 0.35668 Eigenvalues --- 0.35742 0.35793 0.36061 0.36073 0.36574 Eigenvalues --- 0.37075 0.40680 0.41658 0.42379 0.42699 Eigenvalues --- 0.42973 0.43712 0.44335 0.46086 0.46593 Eigenvalues --- 0.46744 0.46981 0.47638 0.47870 0.48010 Eigenvalues --- 0.48295 0.49285 0.50033 0.50497 0.52251 Eigenvalues --- 0.52554 0.53728 0.55697 0.56527 0.61334 Eigenvalues --- 0.63936 0.66549 1.32251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-6.91362394D-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= 2.78891240D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003846 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00933 D104 -3.11917 0.00000 0.00000 0.00000 0.00000 -3.11917 D105 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D106 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13695 0.00000 0.00000 0.00000 0.00000 3.13695 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 3.12347 -0.00000 0.00000 -0.00000 -0.00000 3.12347 D112 -0.01142 -0.00000 0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 -0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 -0.00000 0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.054696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763097 -1.701448 2.596207 2 9 0 -3.549691 -0.999407 1.766642 3 9 0 -6.991879 -0.956886 -1.398853 4 8 0 -0.814835 0.236321 -1.265777 5 7 0 -2.119046 2.019100 0.700567 6 7 0 1.555734 -1.052733 0.249914 7 7 0 -1.848857 2.725703 -0.421735 8 7 0 -3.658627 3.572125 0.623457 9 7 0 8.633003 0.990649 -1.670348 10 6 0 -1.514116 -0.222437 -0.134675 11 6 0 -0.878729 -1.580938 0.288763 12 6 0 -1.367038 0.817492 1.003879 13 6 0 -2.998753 -0.433057 -0.467698 14 6 0 -0.818897 -2.561915 -0.886634 15 6 0 0.489460 -1.408493 0.897812 16 6 0 -3.943045 -0.805897 0.487406 17 6 0 -3.470905 -0.247749 -1.767056 18 6 0 2.658963 -0.984297 1.074908 19 6 0 -5.286149 -0.988198 0.208274 20 6 0 -4.810072 -0.420054 -2.100268 21 6 0 -3.203616 2.529756 1.300456 22 6 0 2.417500 -1.300441 2.383291 23 6 0 -5.695417 -0.787373 -1.100573 24 6 0 3.953999 -0.573949 0.498522 25 6 0 -2.799193 3.644531 -0.422070 26 6 0 5.152195 -0.726499 1.207416 27 6 0 3.990392 -0.016958 -0.785694 28 6 0 6.357602 -0.323727 0.655657 29 6 0 5.190406 0.387317 -1.349013 30 6 0 6.379632 0.236310 -0.627152 31 6 0 7.625815 0.653210 -1.204211 32 1 0 -1.530262 -1.997717 1.061592 33 1 0 -0.312867 1.081555 1.107250 34 1 0 -1.734976 0.429386 1.952514 35 1 0 -0.160208 -2.178896 -1.666828 36 1 0 -1.815023 -2.714674 -1.308647 37 1 0 -0.436373 -3.527146 -0.546773 38 1 0 -1.012609 1.183147 -1.366240 39 1 0 -2.758070 0.032887 -2.532530 40 1 0 -5.983065 -1.274475 0.985468 41 1 0 -5.163985 -0.273769 -3.113423 42 1 0 -3.612928 2.120651 2.212706 43 1 0 3.102404 -1.307252 3.218163 44 1 0 -2.866865 4.390488 -1.200692 45 1 0 5.152729 -1.174166 2.194948 46 1 0 3.064088 0.097130 -1.335999 47 1 0 7.280627 -0.446630 1.210540 48 1 0 5.210049 0.820239 -2.342689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599971 4.266383 6.292640 0.000000 5 N 5.073723 3.506371 6.083466 2.957326 0.000000 6 N 2.560116 5.326225 8.705706 3.094927 4.810743 7 N 5.960700 4.643088 6.400538 2.824647 1.353460 8 N 7.159186 4.713559 5.975973 4.773254 2.188183 9 N 9.348064 12.813713 15.748128 9.486534 11.058278 10 C 3.851089 2.891756 5.669519 1.406714 2.467398 11 C 2.834504 3.107466 6.372448 2.392301 3.829914 12 C 3.663064 2.940562 6.368703 2.407079 1.449612 13 C 5.014762 2.369929 4.133583 2.419606 2.855136 14 C 3.920879 4.115646 6.398765 2.823808 5.019491 15 C 1.745062 4.151741 7.838945 3.014584 4.311798 16 C 5.234197 1.352264 3.588337 3.734376 3.369424 17 C 6.251246 3.613616 3.610499 2.745963 3.613211 18 C 2.534357 6.247088 9.962881 4.363025 5.655961 19 C 6.542501 2.333222 2.343790 4.864661 4.395081 20 C 7.399936 4.108187 2.353817 4.133899 4.586477 21 C 5.942799 3.576602 5.813250 4.189471 1.340496 22 C 1.715573 6.006517 10.146875 5.111294 5.867807 23 C 7.497607 3.587481 1.341089 4.989521 4.889870 24 C 3.981632 7.621975 11.115706 5.148890 6.606558 25 C 7.097844 5.188435 6.301251 4.033040 2.089244 26 C 4.705682 8.724106 12.422731 6.530632 7.788848 27 C 4.968923 8.020752 11.039461 4.835787 6.609064 28 C 6.079666 9.992261 13.521484 7.446436 8.794567 29 C 6.287191 9.381876 12.256323 6.007716 7.764766 30 C 6.759469 10.288280 13.446805 7.222756 8.784572 31 C 8.190512 11.681140 14.707388 8.451163 10.022781 32 H 2.775304 2.360468 6.079998 3.304452 4.075760 33 H 3.334635 3.904130 7.419232 2.568589 2.075250 34 H 3.345917 2.317151 6.386583 3.352810 2.059629 35 H 4.387928 4.966739 6.945275 2.534294 5.202381 36 H 4.787610 3.925380 5.467887 3.116181 5.151503 37 H 3.827561 4.629698 7.092738 3.850180 5.928582 38 H 5.212965 4.584242 6.350785 0.972465 2.488918 39 H 6.458364 4.491678 4.493329 2.328564 3.847896 40 H 6.948919 2.570448 2.608363 5.836198 5.085219 41 H 8.352750 5.191101 2.597613 4.752798 5.392163 42 H 5.822809 3.152417 5.825110 4.845603 2.128041 43 H 2.452463 6.815573 11.105590 6.150861 6.683296 44 H 8.043926 6.190500 6.756435 4.633808 3.130096 45 H 4.439358 8.714705 12.667048 7.041158 8.081387 46 H 4.898131 7.387208 10.111250 3.882055 5.891218 47 H 6.780328 10.858664 14.518048 8.493237 9.731071 48 H 7.108233 9.845341 12.366731 6.148164 8.025852 6 7 8 9 10 6 N 0.000000 7 N 5.130198 0.000000 8 N 6.979857 2.254800 0.000000 9 N 7.612526 10.697609 12.767526 0.000000 10 C 3.203323 2.980936 4.424069 10.334113 0.000000 11 C 2.491409 4.471366 5.864632 10.046105 1.558378 12 C 3.550888 2.430184 3.603346 10.352888 1.548996 13 C 4.652130 3.361865 4.203277 11.780112 1.536037 14 C 3.034510 5.407019 6.926102 10.127850 2.553808 15 C 1.297412 4.929555 6.487561 8.869534 2.546974 16 C 5.509437 4.205277 4.389360 12.885669 2.574316 17 C 5.475698 3.644495 4.510125 12.167480 2.548399 18 C 1.379280 6.026980 7.802354 6.864838 4.411135 19 C 6.842315 5.099505 4.859810 14.184071 3.864226 20 C 6.815213 4.634873 4.968098 13.523727 3.842647 21 C 6.048907 2.199934 1.323592 12.300409 3.533917 22 C 2.314152 6.502293 7.984876 7.766181 4.791644 23 C 7.380611 5.253432 5.111361 14.449555 4.328439 24 C 2.458194 6.738525 8.669349 5.389345 5.515867 25 C 6.440593 1.321886 1.355359 11.802389 4.085028 26 C 3.736010 7.974119 9.820884 4.831786 6.818723 27 C 2.841280 6.461539 8.565904 4.832362 5.546680 28 C 4.873808 8.820758 10.747257 3.509321 7.911942 29 C 4.223879 7.475234 9.609320 3.509806 6.840836 30 C 5.069603 8.599263 10.651682 2.595181 7.922389 31 C 6.470749 9.730206 11.798265 1.159990 9.243863 32 H 3.327940 4.961094 5.978715 10.940100 2.140779 33 H 2.963424 2.720347 4.198941 9.367598 2.164664 34 H 3.990526 3.305012 3.917095 10.997051 2.197728 35 H 2.808308 5.334499 7.110456 9.347009 2.829893 36 H 4.068558 5.512300 6.830501 11.091506 2.771282 37 H 3.275045 6.411620 7.883654 10.194434 3.500352 38 H 3.769284 1.992706 4.082587 9.652325 1.934924 39 H 5.246854 3.540251 4.826744 11.463735 2.713360 40 H 7.577843 5.922273 5.387355 15.027095 4.725781 41 H 7.554697 5.218437 5.569675 13.929756 4.711382 42 H 6.374793 3.227741 2.152806 12.896427 3.924954 43 H 3.356705 7.350413 8.732259 7.730810 5.807805 44 H 7.161864 2.101101 2.150378 12.001102 4.923962 45 H 4.090999 8.430790 10.130984 5.633760 7.125991 46 H 2.472334 5.646442 7.817286 5.650043 4.743970 47 H 5.836485 9.801811 11.668862 3.492021 8.899852 48 H 4.856298 7.559697 9.748041 3.492520 7.153803 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910869 3.075600 0.000000 15 C 1.507521 2.900490 3.870881 2.495282 0.000000 16 C 3.167046 3.088357 1.393887 3.838213 4.492066 17 C 3.566955 3.638555 1.394847 3.628175 4.912570 18 C 3.672774 4.411368 5.890097 4.293255 2.217667 19 C 4.447828 4.387818 2.448940 4.861250 5.831790 20 C 4.744532 4.798097 2.438510 4.689345 6.168512 21 C 4.829744 2.528403 3.456385 6.032857 5.413939 22 C 3.915464 4.550950 6.181933 4.770535 2.436321 23 C 5.075479 5.073379 2.792502 5.193767 6.529321 24 C 4.940980 5.523127 7.020982 5.352683 3.585935 25 C 5.612396 3.475133 4.082723 6.531260 6.171740 26 C 6.160035 6.702666 8.326468 6.588455 4.722506 27 C 5.225785 5.709722 7.008737 5.442082 4.126389 28 C 7.353888 7.816246 9.424184 7.674001 5.972474 29 C 6.587165 6.980059 8.277201 6.709955 5.511085 30 C 7.538243 7.937817 9.403594 7.727628 6.302779 31 C 8.918949 9.261428 10.705319 9.041629 7.719889 32 H 1.093373 2.820528 2.635024 2.149406 2.110281 33 H 2.842357 1.091646 3.462441 4.184079 2.624487 34 H 2.746386 1.088997 2.863279 4.224672 3.072184 35 H 2.167524 4.191355 3.541638 1.090540 2.755534 36 H 2.171110 4.245547 2.704475 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726295 38 H 3.224458 2.424209 2.713717 3.780614 3.754830 39 H 3.754470 3.880305 2.130390 3.633506 4.938753 40 H 5.160772 5.067975 3.424295 5.641888 6.474506 41 H 5.625565 5.706123 3.422494 5.392030 7.024176 42 H 4.987902 2.864176 3.752760 6.272077 5.568967 43 H 4.950324 5.421577 7.181497 5.813789 3.495962 44 H 6.467542 4.458241 4.880703 7.254566 7.021170 45 H 6.338571 6.920455 8.607298 6.861656 4.845982 46 H 4.582747 5.062492 6.147608 4.727582 3.726328 47 H 8.289235 8.742015 10.415484 8.629883 6.866071 48 H 7.054318 7.379539 8.512976 7.064507 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796657 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512035 4.146759 6.838806 4.231526 4.779854 22 C 6.655486 7.280582 1.367523 8.010893 8.550742 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900458 7.769714 1.475712 9.253983 9.142557 25 C 4.684213 4.172532 7.311529 5.295703 4.835373 26 C 9.124040 9.134251 2.510025 10.489318 10.501497 27 C 8.073576 7.529096 2.484006 9.380058 8.907230 28 C 10.313298 10.122987 3.780483 11.671273 11.503101 29 C 9.392344 8.694618 3.763632 10.680609 10.061103 30 C 10.434850 9.928081 4.269692 11.759584 11.305325 31 C 11.782575 11.147453 5.704860 13.092294 12.514236 32 H 2.751662 3.850940 4.310081 3.981704 4.821155 33 H 4.138221 4.472348 3.619470 5.461280 5.724322 34 H 2.923702 4.160189 4.698446 4.202708 5.157791 35 H 4.564614 3.834070 4.109976 5.586506 4.990254 36 H 3.376049 3.006294 5.356499 4.162990 3.855161 37 H 4.557572 4.631622 4.321694 5.526000 5.585393 38 H 3.997469 2.872514 4.912989 5.045492 4.186857 39 H 3.350781 1.082977 6.587300 3.865981 2.145394 40 H 2.151584 3.865424 8.647361 1.082440 3.409944 41 H 3.839248 2.163307 8.901993 3.399854 1.083114 42 H 3.413257 4.633357 7.090268 4.059848 5.146852 43 H 7.572763 8.317653 2.212348 8.917906 9.574973 44 H 5.568686 4.711568 8.037503 6.063695 5.265606 45 H 9.261988 9.535344 2.740330 10.627870 10.875430 46 H 7.296586 6.558269 2.673216 8.560910 7.928050 47 H 11.252680 11.158005 4.654811 12.618308 12.535835 48 H 9.717658 8.765325 4.630805 10.952079 10.099501 21 22 23 24 25 21 C 0.000000 22 C 6.887662 0.000000 23 C 4.793470 8.844205 0.000000 24 C 7.842674 2.537908 9.783347 0.000000 25 C 2.091263 7.716002 5.337626 8.015527 0.000000 26 C 8.968357 3.031608 11.090591 1.400527 9.218769 27 C 7.911480 3.763480 9.721501 1.400276 7.722511 28 C 9.998750 4.411699 12.189117 2.421695 10.037701 29 C 9.059213 4.946477 10.951839 2.422007 8.677693 30 C 10.040628 5.207962 12.127608 2.794165 9.793307 31 C 11.272593 6.619174 13.399300 4.229355 10.873846 32 H 4.832719 4.221126 4.846484 5.693969 5.970460 33 H 3.238988 3.841496 6.110583 4.617076 3.884518 34 H 2.644548 4.518953 5.146546 5.956947 4.136226 35 H 6.343383 4.880545 5.735462 4.918464 6.513521 36 H 6.019938 5.791780 4.337654 6.413282 6.495698 37 H 6.910568 4.657047 5.955719 5.393458 7.551915 38 H 3.704745 5.656222 5.087457 5.588553 3.184611 39 H 4.596155 7.261514 3.369174 7.389682 4.183264 40 H 4.721941 8.516107 2.161383 9.973620 6.026178 41 H 5.584365 9.420554 2.144243 9.811926 5.309303 42 H 1.080325 6.935347 4.875570 8.213263 3.150622 43 H 7.626671 1.079884 9.814448 2.942686 8.520581 44 H 3.135517 8.553136 5.900930 8.605647 1.080409 45 H 9.184097 2.744611 11.344264 2.162192 9.659279 46 H 7.221681 4.025469 8.807196 2.146568 6.913565 47 H 10.898913 5.074873 13.184653 3.404355 11.000263 48 H 9.326559 5.884769 11.093081 3.404982 8.707086 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803858 6.149267 8.073749 7.527734 8.391017 33 H 5.757255 4.827836 6.831830 6.066400 6.965065 34 H 7.023131 6.362142 8.230360 7.672208 8.516973 35 H 6.212274 4.762126 7.163618 5.942686 7.048663 36 H 7.669781 6.422927 8.738816 7.661594 8.736425 37 H 6.492526 5.654622 7.606959 6.901251 7.786398 38 H 6.948040 5.177577 7.789656 6.253882 7.489191 39 H 8.782719 6.971059 9.663705 8.043918 9.336459 40 H 11.150944 10.207262 12.381630 11.535069 12.558635 41 H 11.193667 9.449174 12.122517 10.524428 11.819341 42 H 9.270612 8.448091 10.383200 9.653444 10.557783 43 H 2.929509 4.299332 4.257943 5.300040 5.282922 44 H 9.812639 8.162094 10.524289 8.998167 10.153023 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279432 3.311503 0.000000 34 H 9.881266 2.593546 1.778255 0.000000 35 H 8.298011 3.058455 4.283614 4.731032 0.000000 36 H 10.024119 2.492618 4.743879 4.530639 1.775885 37 H 9.105299 2.474386 4.898078 4.856640 1.774421 38 H 8.656180 4.034877 2.572570 3.479095 3.481418 39 H 10.486863 4.306806 4.508516 4.617310 3.519988 40 H 13.918056 4.511799 6.141405 4.678096 6.462067 41 H 12.964696 5.797128 6.571479 6.157617 5.546164 42 H 11.837991 4.756418 3.632101 2.540626 6.742267 43 H 6.622843 5.156465 4.671876 5.293205 5.938647 44 H 11.138384 6.907503 4.774782 5.187891 7.120399 45 H 4.583639 6.828257 6.011996 7.076060 6.644553 46 H 4.597385 5.589712 4.282800 5.827154 3.960533 47 H 2.675785 8.947615 7.746429 9.088401 8.163701 48 H 2.675810 8.059888 6.517128 8.175262 6.187992 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979974 4.815645 0.000000 39 H 3.152193 4.691199 2.393734 0.000000 40 H 4.970886 6.179650 6.022945 4.948343 0.000000 41 H 4.520042 6.286690 4.733833 2.493973 4.298048 42 H 6.246019 7.042928 4.522104 5.254217 4.318628 43 H 6.830368 5.623666 6.644710 8.319351 9.355840 44 H 7.183409 8.308059 3.708464 4.557885 6.825087 45 H 7.949711 6.655194 7.500025 9.294448 11.201732 46 H 5.631404 5.100146 4.218982 5.944186 9.440418 47 H 9.706759 8.492928 8.835934 10.724549 13.291407 48 H 7.931992 7.348956 6.309249 8.009175 11.863821 41 42 43 44 45 41 H 0.000000 42 H 6.042076 0.000000 43 H 10.463759 7.606388 0.000000 44 H 5.539910 4.166540 9.360700 0.000000 45 H 11.637186 9.364447 2.295324 10.334875 0.000000 46 H 8.426030 7.827546 4.765936 7.323076 4.294904 47 H 13.175542 11.236761 4.714740 11.497102 2.454857 48 H 10.459993 10.014370 6.315969 8.904346 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833755 0.0627197 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9415244518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8994071851 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 4.22D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3470 810. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3469 3261. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000588 -0.000003377 -0.000002314 2 9 0.000000418 -0.000002219 -0.000000401 3 9 -0.000000343 0.000001998 0.000000463 4 8 -0.000000400 0.000001769 0.000000511 5 7 0.000000426 -0.000001123 0.000003615 6 7 -0.000000373 -0.000000469 -0.000001448 7 7 -0.000000247 0.000000496 0.000004012 8 7 0.000000083 -0.000000599 0.000005416 9 7 -0.000001026 0.000001693 -0.000000235 10 6 -0.000000133 0.000000325 0.000000263 11 6 0.000000080 -0.000000587 -0.000001860 12 6 0.000000189 -0.000001367 0.000001559 13 6 0.000000001 0.000000708 0.000000243 14 6 -0.000000328 0.000001224 -0.000002968 15 6 0.000000593 -0.000001117 -0.000002071 16 6 0.000000113 -0.000000587 -0.000000062 17 6 -0.000000337 0.000002390 0.000000538 18 6 0.000000168 -0.000001560 -0.000001904 19 6 -0.000000026 -0.000000147 -0.000000116 20 6 -0.000000504 0.000002858 0.000000648 21 6 0.000000426 -0.000002019 0.000004256 22 6 0.000000488 -0.000003256 -0.000001930 23 6 -0.000000222 0.000001548 0.000000540 24 6 0.000000097 -0.000000768 -0.000001582 25 6 0.000000209 0.000000895 0.000005452 26 6 0.000000297 -0.000001859 -0.000001929 27 6 -0.000000243 0.000000919 -0.000000748 28 6 0.000000195 -0.000001079 -0.000001690 29 6 -0.000000302 0.000001607 -0.000000640 30 6 -0.000000091 0.000000631 -0.000001050 31 6 0.000000521 0.000001598 -0.000001120 32 1 0.000000188 -0.000001332 -0.000002133 33 1 0.000000303 -0.000001583 0.000001582 34 1 0.000000499 -0.000002468 0.000001100 35 1 -0.000000421 0.000002172 -0.000002722 36 1 -0.000000389 0.000001743 -0.000003038 37 1 -0.000000211 0.000000712 -0.000004408 38 1 -0.000000226 0.000001676 0.000001893 39 1 -0.000000594 0.000003396 0.000000804 40 1 0.000000208 -0.000001167 -0.000000206 41 1 -0.000000714 0.000004215 0.000000926 42 1 0.000000584 -0.000002869 0.000003731 43 1 0.000000700 -0.000004332 -0.000002303 44 1 -0.000000151 0.000001651 0.000006521 45 1 0.000000467 -0.000003011 -0.000002612 46 1 -0.000000315 0.000001604 -0.000000471 47 1 0.000000259 -0.000001791 -0.000002105 48 1 -0.000000507 0.000002858 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006521 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 0.000000784 RMS 0.000000092 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 123 124 125 127 155 DE= -3.14D-11 DEPred=-2.05D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00300 0.00358 0.00486 0.00502 0.00569 Eigenvalues --- 0.00795 0.00986 0.01202 0.01471 0.01503 Eigenvalues --- 0.01705 0.01854 0.01918 0.02077 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02222 0.02226 0.02244 0.02254 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02477 Eigenvalues --- 0.02515 0.02599 0.02784 0.03649 0.03967 Eigenvalues --- 0.05019 0.05161 0.05306 0.05512 0.05618 Eigenvalues --- 0.05698 0.05984 0.06389 0.06538 0.06930 Eigenvalues --- 0.08079 0.08323 0.08430 0.09327 0.12305 Eigenvalues --- 0.14634 0.15156 0.15507 0.15904 0.15974 Eigenvalues --- 0.15995 0.16002 0.16007 0.16009 0.16012 Eigenvalues --- 0.16042 0.16110 0.16182 0.16475 0.16942 Eigenvalues --- 0.17343 0.19467 0.21811 0.22133 0.22254 Eigenvalues --- 0.22861 0.23165 0.23287 0.24064 0.24096 Eigenvalues --- 0.24685 0.24747 0.24896 0.24961 0.25071 Eigenvalues --- 0.25551 0.25887 0.26336 0.26979 0.27617 Eigenvalues --- 0.28781 0.29466 0.30040 0.31408 0.31831 Eigenvalues --- 0.32721 0.33304 0.33751 0.34508 0.34525 Eigenvalues --- 0.34598 0.34690 0.34875 0.35003 0.35213 Eigenvalues --- 0.35470 0.35492 0.35578 0.35616 0.35667 Eigenvalues --- 0.35743 0.35793 0.36061 0.36072 0.36574 Eigenvalues --- 0.37074 0.40682 0.41654 0.42361 0.42694 Eigenvalues --- 0.42972 0.43714 0.44334 0.46086 0.46579 Eigenvalues --- 0.46748 0.46984 0.47636 0.47868 0.48005 Eigenvalues --- 0.48302 0.49287 0.50027 0.50510 0.52254 Eigenvalues --- 0.52552 0.53731 0.55692 0.56530 0.61332 Eigenvalues --- 0.63943 0.66703 1.32341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-8.70139268D-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= 2.99505017D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003807 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91076 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 0.00000 0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96069 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 -0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 -0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 -0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A44 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A45 2.00376 0.00000 0.00000 -0.00000 -0.00000 2.00376 A46 2.07385 -0.00000 0.00000 -0.00000 -0.00000 2.07385 A47 2.20548 -0.00000 0.00000 0.00000 0.00000 2.20548 A48 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 A49 2.11168 -0.00000 0.00000 0.00000 0.00000 2.11168 A50 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A51 2.06630 -0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12003 0.00000 0.00000 -0.00000 -0.00000 2.12003 A53 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A54 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21416 0.00000 0.00000 0.00000 0.00000 2.21416 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11087 0.00000 0.00000 -0.00000 -0.00000 2.11087 A59 2.25126 0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08399 0.00000 0.00000 -0.00000 -0.00000 2.08399 A62 2.13095 0.00000 0.00000 0.00000 0.00000 2.13095 A63 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A64 2.08475 -0.00000 0.00000 -0.00000 -0.00000 2.08475 A65 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00264 -0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12366 0.00000 0.00000 0.00000 0.00000 2.12366 A68 2.15687 0.00000 0.00000 0.00000 0.00000 2.15687 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A71 2.07407 0.00000 0.00000 -0.00000 -0.00000 2.07407 A72 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A73 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A74 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A75 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A76 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A77 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A78 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A81 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13897 0.00000 0.00000 0.00001 0.00001 3.13898 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 -2.84308 0.00000 0.00000 0.00001 0.00001 -2.84307 D6 -0.75733 -0.00000 0.00000 0.00001 0.00001 -0.75733 D7 1.35588 -0.00000 0.00000 0.00001 0.00001 1.35589 D8 3.03743 0.00000 0.00000 -0.00000 -0.00000 3.03742 D9 0.00984 0.00000 0.00000 0.00000 0.00000 0.00984 D10 -1.02798 -0.00000 0.00000 -0.00001 -0.00001 -1.02799 D11 1.05835 -0.00000 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0.00000 0.00000 0.00000 -3.13064 D102 0.02405 -0.00000 0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11917 -0.00000 0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 -0.00000 -0.00000 3.13695 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 3.12347 0.00000 0.00000 0.00000 0.00000 3.12347 D112 -0.01142 0.00000 0.00000 0.00000 0.00000 -0.01142 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 3.14001 0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.354885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763095 -1.701408 2.596214 2 9 0 -3.549698 -0.999445 1.766628 3 9 0 -6.991871 -0.956879 -1.398883 4 8 0 -0.814830 0.236338 -1.265756 5 7 0 -2.119058 2.019092 0.700595 6 7 0 1.555738 -1.052738 0.249912 7 7 0 -1.848852 2.725711 -0.421694 8 7 0 -3.658650 3.572106 0.623471 9 7 0 8.633010 0.990607 -1.670378 10 6 0 -1.514118 -0.222434 -0.134663 11 6 0 -0.878726 -1.580937 0.288765 12 6 0 -1.367051 0.817484 1.003903 13 6 0 -2.998750 -0.433055 -0.467700 14 6 0 -0.818894 -2.561906 -0.886638 15 6 0 0.489463 -1.408487 0.897813 16 6 0 -3.943046 -0.805916 0.487393 17 6 0 -3.470897 -0.247723 -1.767056 18 6 0 2.658965 -0.984285 1.074907 19 6 0 -5.286149 -0.988216 0.208252 20 6 0 -4.810062 -0.420026 -2.100278 21 6 0 -3.203646 2.529731 1.300466 22 6 0 2.417499 -1.300404 2.383296 23 6 0 -5.695410 -0.787367 -1.100593 24 6 0 3.954003 -0.573948 0.498516 25 6 0 -2.799193 3.644533 -0.422036 26 6 0 5.152193 -0.726450 1.207430 27 6 0 3.990402 -0.017016 -0.785725 28 6 0 6.357601 -0.323688 0.655665 29 6 0 5.190418 0.387246 -1.349051 30 6 0 6.379638 0.236289 -0.627170 31 6 0 7.625822 0.653177 -1.204236 32 1 0 -1.530256 -1.997721 1.061593 33 1 0 -0.312881 1.081546 1.107285 34 1 0 -1.734997 0.429368 1.952531 35 1 0 -0.160210 -2.178878 -1.666832 36 1 0 -1.815021 -2.714667 -1.308647 37 1 0 -0.436363 -3.527137 -0.546784 38 1 0 -1.012601 1.183166 -1.366208 39 1 0 -2.758061 0.032931 -2.532521 40 1 0 -5.983067 -1.274510 0.985436 41 1 0 -5.163971 -0.273722 -3.113431 42 1 0 -3.612974 2.120611 2.212702 43 1 0 3.102399 -1.307199 3.218171 44 1 0 -2.866855 4.390501 -1.200649 45 1 0 5.152722 -1.174068 2.194985 46 1 0 3.064103 0.097035 -1.336045 47 1 0 7.280621 -0.446551 1.210565 48 1 0 5.210065 0.820121 -2.342747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447600 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599949 4.266381 6.292640 0.000000 5 N 5.073687 3.506383 6.083462 2.957323 0.000000 6 N 2.560116 5.326232 8.705707 3.094925 4.810757 7 N 5.960657 4.643104 6.400547 2.824646 1.353460 8 N 7.159155 4.713572 5.975950 4.773242 2.188183 9 N 9.348065 12.813730 15.748121 9.486534 11.058312 10 C 3.851072 2.891754 5.669519 1.406714 2.467397 11 C 2.834504 3.107459 6.372452 2.392301 3.829913 12 C 3.663031 2.940566 6.368700 2.407079 1.449611 13 C 5.014755 2.369928 4.133582 2.419605 2.855135 14 C 3.920894 4.115627 6.398761 2.823812 5.019490 15 C 1.745063 4.151743 7.838949 3.014575 4.311795 16 C 5.234195 1.352264 3.588337 3.734375 3.369430 17 C 6.251242 3.613616 3.610499 2.745962 3.613201 18 C 2.534357 6.247095 9.962882 4.363013 5.655960 19 C 6.542504 2.333222 2.343790 4.864660 4.395085 20 C 7.399936 4.108187 2.353817 4.133898 4.586468 21 C 5.942771 3.576610 5.813225 4.189462 1.340495 22 C 1.715573 6.006520 10.146877 5.111273 5.867783 23 C 7.497610 3.587480 1.341089 4.989520 4.889866 24 C 3.981633 7.621986 11.115705 5.148882 6.606569 25 C 7.097804 5.188453 6.301251 4.033033 2.089245 26 C 4.705682 8.724112 12.422731 6.530619 7.788836 27 C 4.968924 8.020772 11.039457 4.835791 6.609114 28 C 6.079666 9.992269 13.521482 7.446426 8.794565 29 C 6.287192 9.381897 12.256317 6.007722 7.764819 30 C 6.759470 10.288295 13.446801 7.222754 8.784599 31 C 8.190514 11.681157 14.707382 8.451163 10.022813 32 H 2.775306 2.360460 6.080011 3.304453 4.075757 33 H 3.334587 3.904131 7.419229 2.568590 2.075250 34 H 3.345893 2.317155 6.386578 3.352811 2.059628 35 H 4.387942 4.966723 6.945262 2.534296 5.202379 36 H 4.787621 3.925353 5.467882 3.116191 5.151501 37 H 3.827588 4.629681 7.092741 3.850181 5.928581 38 H 5.212932 4.584246 6.350789 0.972465 2.488914 39 H 6.458359 4.491678 4.493329 2.328564 3.847883 40 H 6.948924 2.570449 2.608363 5.836197 5.085225 41 H 8.352751 5.191101 2.597613 4.752798 5.392151 42 H 5.822791 3.152418 5.825070 4.845593 2.128041 43 H 2.452463 6.815576 11.105593 6.150837 6.683264 44 H 8.043884 6.190519 6.756443 4.633801 3.130097 45 H 4.439358 8.714705 12.667051 7.041140 8.081352 46 H 4.898132 7.387233 10.111246 3.882070 5.891296 47 H 6.780327 10.858669 14.518047 8.493223 9.731055 48 H 7.108235 9.845366 12.366723 6.148177 8.025928 6 7 8 9 10 6 N 0.000000 7 N 5.130201 0.000000 8 N 6.979869 2.254800 0.000000 9 N 7.612526 10.697628 12.767568 0.000000 10 C 3.203329 2.980938 4.424061 10.334123 0.000000 11 C 2.491409 4.471366 5.864628 10.046104 1.558379 12 C 3.550905 2.430183 3.603346 10.352921 1.548996 13 C 4.652133 3.361872 4.203265 11.780115 1.536037 14 C 3.034504 5.407021 6.926092 10.127837 2.553807 15 C 1.297411 4.929545 6.487558 8.869533 2.546972 16 C 5.509442 4.205291 4.389359 12.885677 2.574315 17 C 5.475698 3.644495 4.510097 12.167473 2.548399 18 C 1.379280 6.026965 7.802356 6.864839 4.411133 19 C 6.842318 5.099519 4.859804 14.184075 3.864225 20 C 6.815213 4.634875 4.968066 13.523716 3.842647 21 C 6.048924 2.199934 1.323593 12.300457 3.533909 22 C 2.314152 6.502255 7.984856 7.766183 4.791633 23 C 7.380612 5.253440 5.111340 14.449550 4.328439 24 C 2.458194 6.738521 8.669363 5.389345 5.515870 25 C 6.440598 1.321886 1.355359 11.802413 4.085026 26 C 3.736013 7.974089 9.820873 4.831786 6.818720 27 C 2.841277 6.461576 8.565958 4.832362 5.546694 28 C 4.873811 8.820737 10.747257 3.509322 7.911942 29 C 4.223877 7.475275 9.609380 3.509806 6.840851 30 C 5.069603 8.599274 10.651714 2.595181 7.922397 31 C 6.470750 9.730222 11.798304 1.159990 9.243872 32 H 3.327939 4.961094 5.978711 10.940098 2.140779 33 H 2.963443 2.720342 4.198944 9.367639 2.164664 34 H 3.990550 3.305011 3.917096 10.997092 2.197729 35 H 2.808304 5.334499 7.110442 9.346998 2.829891 36 H 4.068554 5.512308 6.830488 11.091495 2.771283 37 H 3.275033 6.411621 7.883646 10.194411 3.500352 38 H 3.769280 1.992704 4.082577 9.652327 1.934924 39 H 5.246853 3.540243 4.826708 11.463722 2.713361 40 H 7.577847 5.922290 5.387357 15.027103 4.725780 41 H 7.554696 5.218435 5.569635 13.929738 4.711382 42 H 6.374816 3.227741 2.152807 12.896486 3.924943 43 H 3.356706 7.350365 8.732232 7.730814 5.807791 44 H 7.161864 2.101101 2.150378 12.001117 4.923961 45 H 4.091005 8.430737 10.130948 5.633760 7.125982 46 H 2.472327 5.646513 7.817368 5.650042 4.743994 47 H 5.836489 9.801776 11.668845 3.492022 8.899848 48 H 4.856294 7.559765 9.748128 3.492520 7.153824 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900490 3.870882 2.495284 0.000000 16 C 3.167044 3.088358 1.393887 3.838201 4.492068 17 C 3.566961 3.638551 1.394847 3.628181 4.912572 18 C 3.672774 4.411373 5.890096 4.293256 2.217667 19 C 4.447828 4.387817 2.448940 4.861239 5.831793 20 C 4.744538 4.798092 2.438510 4.689349 6.168515 21 C 4.829739 2.528403 3.456370 6.032846 5.413939 22 C 3.915464 4.550933 6.181927 4.770545 2.436321 23 C 5.075482 5.073376 2.792502 5.193763 6.529325 24 C 4.940980 5.523143 7.020983 5.352679 3.585935 25 C 5.612394 3.475132 4.082724 6.531258 6.171732 26 C 6.160039 6.702663 8.326465 6.588467 4.722508 27 C 5.225781 5.709769 7.008743 5.442056 4.126387 28 C 7.353891 7.816251 9.424182 7.674008 5.972475 29 C 6.587161 6.980107 8.277207 6.709930 5.511083 30 C 7.538242 7.937845 9.403597 7.727619 6.302779 31 C 8.918949 9.261460 10.705322 9.041618 7.719889 32 H 1.093373 2.820521 2.635032 2.149406 2.110281 33 H 2.842353 1.091646 3.462439 4.184080 2.624481 34 H 2.746388 1.088997 2.863279 4.224671 3.072192 35 H 2.167523 4.191357 3.541628 1.090540 2.755537 36 H 2.171109 4.245545 2.704470 1.092564 3.447495 37 H 2.163682 4.706011 4.018137 1.092475 2.726297 38 H 3.224457 2.424208 2.713720 3.780618 3.754817 39 H 3.754480 3.880300 2.130390 3.633521 4.938754 40 H 5.160770 5.067976 3.424295 5.641873 6.474510 41 H 5.625573 5.706117 3.422494 5.392039 7.024179 42 H 4.987896 2.864176 3.752737 6.272062 5.568972 43 H 4.950324 5.421554 7.181490 5.813801 3.495962 44 H 6.467540 4.458241 4.880707 7.254564 7.021159 45 H 6.338579 6.920433 8.607293 6.861683 4.845987 46 H 4.582739 5.062562 6.147618 4.727536 3.726324 47 H 8.289239 8.742010 10.415480 8.629898 6.866073 48 H 7.054312 7.379603 8.512985 7.064468 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630500 6.796653 0.000000 19 C 1.383863 2.783039 7.992242 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512028 4.146730 6.838815 4.231513 4.779822 22 C 6.655486 7.280575 1.367523 8.010896 8.550739 23 C 2.364915 2.384082 8.635228 1.385969 1.384973 24 C 7.900463 7.769709 1.475712 9.253987 9.142552 25 C 4.684224 4.172521 7.311518 5.295713 4.835362 26 C 9.124042 9.134245 2.510026 10.489321 10.501493 27 C 8.073586 7.529092 2.484006 9.380065 8.907224 28 C 10.313301 10.122980 3.780484 11.671276 11.503095 29 C 9.392355 8.694613 3.763632 10.680615 10.061095 30 C 10.434858 9.928075 4.269693 11.759589 11.305317 31 C 11.782583 11.147447 5.704861 13.092298 12.514227 32 H 2.751665 3.850953 4.310081 3.981711 4.821170 33 H 4.138221 4.472344 3.619472 5.461279 5.724318 34 H 2.923703 4.160185 4.698461 4.202706 5.157786 35 H 4.564599 3.834065 4.109979 5.586489 4.990247 36 H 3.376030 3.006306 5.356501 4.162972 3.855169 37 H 4.557564 4.631632 4.321693 5.525994 5.585403 38 H 3.997473 2.872516 4.912971 5.045497 4.186860 39 H 3.350781 1.082977 6.587293 3.865981 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409944 41 H 3.839248 2.163307 8.901988 3.399854 1.083114 42 H 3.413239 4.633322 7.090287 4.059821 5.146810 43 H 7.572762 8.317644 2.212349 8.917909 9.574968 44 H 5.568700 4.711561 8.037485 6.063710 5.265601 45 H 9.261987 9.535339 2.740331 10.627872 10.875428 46 H 7.296601 6.558266 2.673215 8.560918 7.928044 47 H 11.252681 11.157998 4.654811 12.618310 12.535829 48 H 9.717672 8.765320 4.630805 10.952086 10.099491 21 22 23 24 25 21 C 0.000000 22 C 6.887649 0.000000 23 C 4.793446 8.844206 0.000000 24 C 7.842696 2.537909 9.783347 0.000000 25 C 2.091263 7.715968 5.337627 8.015526 0.000000 26 C 8.968356 3.031606 11.090590 1.400527 9.218742 27 C 7.911538 3.763483 9.721499 1.400276 7.722552 28 C 9.998760 4.411699 12.189115 2.421696 10.037684 29 C 9.059276 4.946480 10.951836 2.422008 8.677739 30 C 10.040667 5.207964 12.127605 2.794166 9.793322 31 C 11.272637 6.619176 13.399296 4.229356 10.873867 32 H 4.832713 4.221128 4.846495 5.693969 5.970460 33 H 3.238993 3.841466 6.110580 4.617094 3.884517 34 H 2.644549 4.518948 5.146542 5.956972 4.136227 35 H 6.343371 4.880557 5.735449 4.918463 6.513514 36 H 6.019922 5.791788 4.337648 6.413279 6.495699 37 H 6.910559 4.657064 5.955721 5.393449 7.551912 38 H 3.704736 5.656190 5.087461 5.588542 3.184604 39 H 4.596124 7.261505 3.369174 7.389674 4.183242 40 H 4.721935 8.516113 2.161382 9.973627 6.026195 41 H 5.584328 9.420550 2.144243 9.811918 5.309285 42 H 1.080325 6.935347 4.875532 8.213295 3.150623 43 H 7.626652 1.079884 9.814448 2.942687 8.520537 44 H 3.135518 8.553096 5.900937 8.605638 1.080409 45 H 9.184071 2.744607 11.344265 2.162193 9.659227 46 H 7.221764 4.025473 8.807195 2.146568 6.913639 47 H 10.898908 5.074872 13.184650 3.404355 11.000228 48 H 9.326645 5.884772 11.093078 3.404982 8.707161 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149264 8.073751 7.527731 8.391016 33 H 5.757249 4.827895 6.831835 6.066461 6.965100 34 H 7.023139 6.362193 8.230376 7.672261 8.517009 35 H 6.212290 4.762098 7.163629 5.942659 7.048655 36 H 7.669793 6.422905 8.738824 7.661571 8.736418 37 H 6.492540 5.654582 7.606965 6.901210 7.786380 38 H 6.948016 5.177590 7.789637 6.253897 7.489189 39 H 8.782711 6.971050 9.663694 8.043908 9.336448 40 H 11.150949 10.207272 12.381635 11.535078 12.558643 41 H 11.193661 9.449162 12.122508 10.524414 11.819328 42 H 9.270624 8.448156 10.383223 9.653515 10.557833 43 H 2.929506 4.299338 4.257942 5.300046 5.282925 44 H 9.812602 8.162128 10.524260 8.998206 10.153029 45 H 1.084263 3.402115 2.131756 3.872894 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279471 3.311491 0.000000 34 H 9.881305 2.593540 1.778255 0.000000 35 H 8.298001 3.058455 4.283620 4.731035 0.000000 36 H 10.024110 2.492617 4.743879 4.530634 1.775885 37 H 9.105278 2.474388 4.898077 4.856641 1.774421 38 H 8.656181 4.034876 2.572568 3.479095 3.481420 39 H 10.486852 4.306821 4.508513 4.617306 3.519992 40 H 13.918064 4.511802 6.141405 4.678095 6.462049 41 H 12.964681 5.797144 6.571474 6.157611 5.546160 42 H 11.838047 4.756409 3.632109 2.540628 6.742253 43 H 6.622848 5.156466 4.671839 5.293195 5.938661 44 H 11.138396 6.907504 4.774780 5.187892 7.120393 45 H 4.583639 6.828263 6.011963 7.076049 6.644585 46 H 4.597385 5.589705 4.282890 5.827224 3.960479 47 H 2.675786 8.947619 7.746420 9.088406 8.163721 48 H 2.675810 8.059882 6.517209 8.175329 6.187949 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979987 4.815647 0.000000 39 H 3.152219 4.691216 2.393733 0.000000 40 H 4.970863 6.179640 6.022951 4.948343 0.000000 41 H 4.520058 6.286704 4.733834 2.493972 4.298048 42 H 6.245994 7.042917 4.522095 5.254183 4.318608 43 H 6.830378 5.623686 6.644673 8.319339 9.355846 44 H 7.183413 8.308057 3.708458 4.557866 6.825108 45 H 7.949737 6.655231 7.499990 9.294441 11.201736 46 H 5.631365 5.100080 4.219017 5.944178 9.440429 47 H 9.706775 8.492946 8.835908 10.724539 13.291412 48 H 7.931956 7.348897 6.309279 8.009164 11.863832 41 42 43 44 45 41 H 0.000000 42 H 6.042030 0.000000 43 H 10.463753 7.606384 0.000000 44 H 5.539897 4.166541 9.360649 0.000000 45 H 11.637184 9.364435 2.295312 10.334813 0.000000 46 H 8.426017 7.827632 4.765944 7.323144 4.294904 47 H 13.175533 11.236771 4.714736 11.497056 2.454856 48 H 10.459975 10.014460 6.315977 8.904417 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9421201422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9000028385 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3058 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3610 233. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000528 -0.000003555 -0.000002272 2 9 0.000000354 -0.000002291 -0.000000375 3 9 -0.000000342 0.000001996 0.000000446 4 8 -0.000000162 0.000001549 0.000000702 5 7 0.000000035 -0.000000680 0.000002945 6 7 0.000000379 -0.000000358 -0.000001777 7 7 0.000000202 0.000000658 0.000004247 8 7 0.000000410 -0.000000874 0.000005860 9 7 0.000000270 0.000002127 -0.000000837 10 6 0.000000061 0.000000064 0.000000093 11 6 -0.000000005 -0.000000224 -0.000001659 12 6 0.000000320 -0.000001265 0.000001448 13 6 -0.000000213 0.000000616 0.000000240 14 6 -0.000000212 0.000001097 -0.000003134 15 6 -0.000000199 -0.000001290 -0.000001655 16 6 0.000000095 -0.000000538 -0.000000040 17 6 -0.000000464 0.000002375 0.000000619 18 6 0.000000286 -0.000001480 -0.000001676 19 6 0.000000064 -0.000000175 0.000000141 20 6 -0.000000459 0.000002861 0.000000675 21 6 0.000000330 -0.000001359 0.000004093 22 6 0.000000534 -0.000003201 -0.000002321 23 6 -0.000000292 0.000001583 0.000000260 24 6 0.000000112 -0.000000825 -0.000001504 25 6 -0.000000166 0.000000322 0.000005577 26 6 0.000000237 -0.000001673 -0.000002083 27 6 -0.000000108 0.000000856 -0.000000868 28 6 0.000000115 -0.000001057 -0.000001835 29 6 -0.000000266 0.000001591 -0.000000484 30 6 -0.000000161 0.000000594 -0.000001001 31 6 -0.000000951 0.000001104 -0.000000440 32 1 0.000000200 -0.000001436 -0.000002180 33 1 0.000000279 -0.000001386 0.000001632 34 1 0.000000437 -0.000002621 0.000001054 35 1 -0.000000443 0.000002148 -0.000002696 36 1 -0.000000344 0.000001729 -0.000003032 37 1 -0.000000217 0.000000683 -0.000004423 38 1 -0.000000303 0.000001894 0.000001908 39 1 -0.000000546 0.000003346 0.000000781 40 1 0.000000190 -0.000001158 -0.000000178 41 1 -0.000000706 0.000004185 0.000000945 42 1 0.000000561 -0.000002817 0.000003724 43 1 0.000000713 -0.000004362 -0.000002309 44 1 -0.000000139 0.000001603 0.000006553 45 1 0.000000486 -0.000003101 -0.000002592 46 1 -0.000000278 0.000001667 -0.000000440 47 1 0.000000281 -0.000001855 -0.000002154 48 1 -0.000000501 0.000002934 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006553 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 0.000000708 RMS 0.000000082 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 123 124 125 127 156 DE= 2.00D-11 DEPred=-2.35D-11 R=-8.50D-01 Trust test=-8.50D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00279 0.00337 0.00491 0.00502 0.00572 Eigenvalues --- 0.00801 0.00994 0.01203 0.01485 0.01504 Eigenvalues --- 0.01706 0.01855 0.01925 0.02078 0.02102 Eigenvalues --- 0.02151 0.02165 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02220 0.02227 0.02246 0.02254 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02477 Eigenvalues --- 0.02515 0.02609 0.02788 0.03649 0.03969 Eigenvalues --- 0.05023 0.05164 0.05298 0.05511 0.05618 Eigenvalues --- 0.05698 0.05989 0.06401 0.06538 0.06924 Eigenvalues --- 0.08082 0.08329 0.08431 0.09327 0.12310 Eigenvalues --- 0.14635 0.15155 0.15511 0.15904 0.15974 Eigenvalues --- 0.15995 0.16002 0.16007 0.16009 0.16012 Eigenvalues --- 0.16042 0.16109 0.16180 0.16475 0.16931 Eigenvalues --- 0.17338 0.19470 0.21784 0.22125 0.22250 Eigenvalues --- 0.22860 0.23171 0.23285 0.24063 0.24098 Eigenvalues --- 0.24695 0.24759 0.24896 0.24963 0.25070 Eigenvalues --- 0.25552 0.25887 0.26337 0.26980 0.27618 Eigenvalues --- 0.28781 0.29466 0.30043 0.31417 0.31825 Eigenvalues --- 0.32721 0.33303 0.33749 0.34508 0.34525 Eigenvalues --- 0.34598 0.34690 0.34875 0.35004 0.35211 Eigenvalues --- 0.35470 0.35492 0.35578 0.35616 0.35668 Eigenvalues --- 0.35743 0.35793 0.36061 0.36073 0.36573 Eigenvalues --- 0.37077 0.40680 0.41658 0.42376 0.42699 Eigenvalues --- 0.42973 0.43713 0.44335 0.46086 0.46596 Eigenvalues --- 0.46744 0.46981 0.47638 0.47870 0.48011 Eigenvalues --- 0.48298 0.49286 0.50035 0.50501 0.52252 Eigenvalues --- 0.52555 0.53727 0.55697 0.56529 0.61338 Eigenvalues --- 0.63936 0.66572 1.32280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-7.11182724D-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= 2.78905386D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003797 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.054599D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763097 -1.701448 2.596207 2 9 0 -3.549691 -0.999407 1.766642 3 9 0 -6.991879 -0.956886 -1.398853 4 8 0 -0.814835 0.236321 -1.265777 5 7 0 -2.119046 2.019100 0.700567 6 7 0 1.555734 -1.052733 0.249914 7 7 0 -1.848857 2.725703 -0.421735 8 7 0 -3.658627 3.572125 0.623457 9 7 0 8.633003 0.990649 -1.670348 10 6 0 -1.514116 -0.222436 -0.134675 11 6 0 -0.878729 -1.580938 0.288763 12 6 0 -1.367038 0.817492 1.003879 13 6 0 -2.998753 -0.433057 -0.467698 14 6 0 -0.818897 -2.561915 -0.886635 15 6 0 0.489460 -1.408493 0.897812 16 6 0 -3.943045 -0.805897 0.487406 17 6 0 -3.470905 -0.247749 -1.767056 18 6 0 2.658963 -0.984297 1.074908 19 6 0 -5.286149 -0.988199 0.208274 20 6 0 -4.810072 -0.420054 -2.100268 21 6 0 -3.203616 2.529756 1.300456 22 6 0 2.417500 -1.300441 2.383291 23 6 0 -5.695417 -0.787373 -1.100572 24 6 0 3.953999 -0.573949 0.498522 25 6 0 -2.799193 3.644531 -0.422070 26 6 0 5.152195 -0.726499 1.207416 27 6 0 3.990392 -0.016958 -0.785694 28 6 0 6.357602 -0.323727 0.655657 29 6 0 5.190407 0.387316 -1.349013 30 6 0 6.379633 0.236310 -0.627152 31 6 0 7.625815 0.653210 -1.204211 32 1 0 -1.530262 -1.997717 1.061592 33 1 0 -0.312867 1.081555 1.107250 34 1 0 -1.734976 0.429386 1.952514 35 1 0 -0.160208 -2.178895 -1.666828 36 1 0 -1.815023 -2.714674 -1.308647 37 1 0 -0.436373 -3.527146 -0.546773 38 1 0 -1.012609 1.183148 -1.366240 39 1 0 -2.758071 0.032888 -2.532530 40 1 0 -5.983065 -1.274475 0.985468 41 1 0 -5.163985 -0.273769 -3.113423 42 1 0 -3.612928 2.120651 2.212706 43 1 0 3.102404 -1.307252 3.218163 44 1 0 -2.866866 4.390488 -1.200692 45 1 0 5.152729 -1.174166 2.194949 46 1 0 3.064088 0.097130 -1.335999 47 1 0 7.280627 -0.446630 1.210540 48 1 0 5.210049 0.820239 -2.342689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599971 4.266383 6.292641 0.000000 5 N 5.073723 3.506371 6.083466 2.957326 0.000000 6 N 2.560116 5.326225 8.705706 3.094927 4.810744 7 N 5.960700 4.643088 6.400538 2.824647 1.353460 8 N 7.159186 4.713559 5.975972 4.773253 2.188183 9 N 9.348064 12.813713 15.748128 9.486534 11.058278 10 C 3.851089 2.891756 5.669519 1.406714 2.467398 11 C 2.834504 3.107466 6.372448 2.392301 3.829914 12 C 3.663064 2.940562 6.368703 2.407079 1.449612 13 C 5.014762 2.369929 4.133583 2.419606 2.855136 14 C 3.920879 4.115646 6.398765 2.823808 5.019491 15 C 1.745062 4.151741 7.838945 3.014584 4.311798 16 C 5.234197 1.352264 3.588337 3.734376 3.369424 17 C 6.251246 3.613616 3.610499 2.745963 3.613211 18 C 2.534357 6.247087 9.962881 4.363025 5.655961 19 C 6.542501 2.333222 2.343790 4.864661 4.395081 20 C 7.399936 4.108187 2.353817 4.133899 4.586477 21 C 5.942799 3.576602 5.813250 4.189471 1.340496 22 C 1.715573 6.006517 10.146875 5.111294 5.867807 23 C 7.497607 3.587481 1.341089 4.989521 4.889869 24 C 3.981632 7.621975 11.115706 5.148890 6.606558 25 C 7.097844 5.188435 6.301250 4.033040 2.089244 26 C 4.705682 8.724106 12.422731 6.530632 7.788848 27 C 4.968923 8.020752 11.039461 4.835787 6.609065 28 C 6.079666 9.992261 13.521484 7.446436 8.794567 29 C 6.287191 9.381877 12.256323 6.007716 7.764766 30 C 6.759469 10.288280 13.446805 7.222756 8.784573 31 C 8.190512 11.681140 14.707388 8.451163 10.022782 32 H 2.775304 2.360468 6.079998 3.304452 4.075760 33 H 3.334635 3.904130 7.419232 2.568589 2.075250 34 H 3.345917 2.317151 6.386583 3.352810 2.059629 35 H 4.387927 4.966739 6.945275 2.534294 5.202381 36 H 4.787610 3.925380 5.467887 3.116181 5.151503 37 H 3.827561 4.629698 7.092738 3.850180 5.928582 38 H 5.212965 4.584242 6.350785 0.972465 2.488918 39 H 6.458364 4.491678 4.493329 2.328564 3.847896 40 H 6.948919 2.570448 2.608363 5.836198 5.085219 41 H 8.352750 5.191101 2.597613 4.752798 5.392163 42 H 5.822809 3.152417 5.825110 4.845603 2.128041 43 H 2.452463 6.815573 11.105590 6.150861 6.683296 44 H 8.043926 6.190500 6.756435 4.633808 3.130096 45 H 4.439358 8.714705 12.667048 7.041158 8.081387 46 H 4.898131 7.387208 10.111250 3.882055 5.891218 47 H 6.780328 10.858664 14.518048 8.493237 9.731071 48 H 7.108233 9.845341 12.366731 6.148164 8.025853 6 7 8 9 10 6 N 0.000000 7 N 5.130198 0.000000 8 N 6.979857 2.254800 0.000000 9 N 7.612526 10.697610 12.767527 0.000000 10 C 3.203324 2.980936 4.424069 10.334113 0.000000 11 C 2.491409 4.471366 5.864632 10.046105 1.558378 12 C 3.550888 2.430184 3.603346 10.352888 1.548996 13 C 4.652130 3.361865 4.203277 11.780112 1.536037 14 C 3.034510 5.407019 6.926102 10.127850 2.553808 15 C 1.297412 4.929555 6.487561 8.869534 2.546974 16 C 5.509437 4.205277 4.389360 12.885669 2.574316 17 C 5.475698 3.644495 4.510125 12.167481 2.548399 18 C 1.379280 6.026980 7.802354 6.864838 4.411135 19 C 6.842315 5.099505 4.859810 14.184071 3.864226 20 C 6.815213 4.634873 4.968097 13.523727 3.842647 21 C 6.048907 2.199934 1.323592 12.300410 3.533917 22 C 2.314152 6.502293 7.984876 7.766181 4.791644 23 C 7.380611 5.253432 5.111361 14.449555 4.328439 24 C 2.458194 6.738525 8.669350 5.389345 5.515867 25 C 6.440593 1.321886 1.355359 11.802389 4.085028 26 C 3.736010 7.974119 9.820884 4.831786 6.818724 27 C 2.841280 6.461539 8.565904 4.832362 5.546680 28 C 4.873809 8.820758 10.747257 3.509321 7.911942 29 C 4.223879 7.475235 9.609321 3.509806 6.840836 30 C 5.069603 8.599263 10.651683 2.595181 7.922389 31 C 6.470749 9.730206 11.798266 1.159990 9.243863 32 H 3.327940 4.961094 5.978715 10.940100 2.140779 33 H 2.963424 2.720347 4.198941 9.367599 2.164664 34 H 3.990526 3.305011 3.917095 10.997052 2.197728 35 H 2.808308 5.334499 7.110455 9.347009 2.829893 36 H 4.068558 5.512300 6.830500 11.091506 2.771282 37 H 3.275045 6.411620 7.883654 10.194434 3.500352 38 H 3.769284 1.992706 4.082587 9.652325 1.934924 39 H 5.246854 3.540251 4.826744 11.463735 2.713360 40 H 7.577843 5.922273 5.387355 15.027095 4.725781 41 H 7.554697 5.218437 5.569675 13.929756 4.711382 42 H 6.374793 3.227741 2.152806 12.896428 3.924954 43 H 3.356705 7.350413 8.732259 7.730810 5.807805 44 H 7.161864 2.101101 2.150378 12.001103 4.923961 45 H 4.090999 8.430790 10.130985 5.633760 7.125991 46 H 2.472334 5.646442 7.817286 5.650043 4.743971 47 H 5.836486 9.801811 11.668862 3.492021 8.899853 48 H 4.856298 7.559697 9.748042 3.492520 7.153803 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910869 3.075600 0.000000 15 C 1.507521 2.900490 3.870881 2.495282 0.000000 16 C 3.167046 3.088357 1.393887 3.838213 4.492066 17 C 3.566955 3.638555 1.394847 3.628175 4.912570 18 C 3.672774 4.411368 5.890097 4.293255 2.217667 19 C 4.447828 4.387818 2.448940 4.861250 5.831790 20 C 4.744532 4.798097 2.438510 4.689345 6.168512 21 C 4.829744 2.528403 3.456385 6.032857 5.413939 22 C 3.915464 4.550950 6.181933 4.770535 2.436321 23 C 5.075479 5.073379 2.792502 5.193767 6.529321 24 C 4.940980 5.523127 7.020982 5.352682 3.585935 25 C 5.612396 3.475133 4.082723 6.531260 6.171740 26 C 6.160035 6.702666 8.326468 6.588455 4.722506 27 C 5.225785 5.709723 7.008737 5.442082 4.126389 28 C 7.353888 7.816246 9.424184 7.674001 5.972474 29 C 6.587165 6.980060 8.277201 6.709955 5.511085 30 C 7.538243 7.937817 9.403594 7.727628 6.302779 31 C 8.918949 9.261428 10.705319 9.041629 7.719889 32 H 1.093373 2.820528 2.635024 2.149406 2.110281 33 H 2.842357 1.091646 3.462441 4.184079 2.624487 34 H 2.746386 1.088997 2.863279 4.224672 3.072184 35 H 2.167524 4.191355 3.541638 1.090540 2.755534 36 H 2.171110 4.245547 2.704475 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726295 38 H 3.224458 2.424209 2.713717 3.780614 3.754830 39 H 3.754470 3.880305 2.130390 3.633506 4.938753 40 H 5.160772 5.067975 3.424295 5.641888 6.474506 41 H 5.625565 5.706123 3.422494 5.392030 7.024176 42 H 4.987902 2.864176 3.752760 6.272077 5.568966 43 H 4.950324 5.421577 7.181497 5.813789 3.495962 44 H 6.467542 4.458241 4.880703 7.254565 7.021170 45 H 6.338571 6.920455 8.607298 6.861656 4.845982 46 H 4.582747 5.062492 6.147608 4.727581 3.726328 47 H 8.289235 8.742015 10.415484 8.629882 6.866071 48 H 7.054318 7.379539 8.512976 7.064507 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796657 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512034 4.146759 6.838806 4.231526 4.779854 22 C 6.655486 7.280582 1.367523 8.010893 8.550742 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900458 7.769714 1.475712 9.253983 9.142557 25 C 4.684213 4.172532 7.311529 5.295703 4.835372 26 C 9.124040 9.134251 2.510025 10.489318 10.501497 27 C 8.073576 7.529096 2.484006 9.380059 8.907231 28 C 10.313298 10.122987 3.780483 11.671273 11.503101 29 C 9.392344 8.694619 3.763632 10.680609 10.061104 30 C 10.434850 9.928081 4.269692 11.759585 11.305325 31 C 11.782575 11.147454 5.704860 13.092294 12.514236 32 H 2.751662 3.850940 4.310081 3.981704 4.821155 33 H 4.138221 4.472348 3.619470 5.461280 5.724322 34 H 2.923702 4.160189 4.698446 4.202708 5.157791 35 H 4.564614 3.834070 4.109976 5.586506 4.990254 36 H 3.376049 3.006294 5.356499 4.162990 3.855161 37 H 4.557572 4.631622 4.321693 5.526000 5.585393 38 H 3.997469 2.872514 4.912989 5.045492 4.186858 39 H 3.350781 1.082977 6.587300 3.865981 2.145394 40 H 2.151584 3.865424 8.647361 1.082440 3.409944 41 H 3.839248 2.163307 8.901993 3.399854 1.083114 42 H 3.413257 4.633357 7.090268 4.059848 5.146851 43 H 7.572763 8.317653 2.212348 8.917906 9.574973 44 H 5.568685 4.711568 8.037503 6.063694 5.265605 45 H 9.261988 9.535344 2.740330 10.627870 10.875430 46 H 7.296586 6.558269 2.673216 8.560910 7.928051 47 H 11.252680 11.158005 4.654811 12.618308 12.535835 48 H 9.717658 8.765325 4.630805 10.952079 10.099501 21 22 23 24 25 21 C 0.000000 22 C 6.887662 0.000000 23 C 4.793470 8.844205 0.000000 24 C 7.842674 2.537908 9.783347 0.000000 25 C 2.091263 7.716002 5.337626 8.015527 0.000000 26 C 8.968357 3.031608 11.090591 1.400527 9.218769 27 C 7.911480 3.763480 9.721501 1.400276 7.722511 28 C 9.998751 4.411699 12.189117 2.421695 10.037702 29 C 9.059214 4.946477 10.951839 2.422007 8.677694 30 C 10.040628 5.207962 12.127608 2.794165 9.793307 31 C 11.272593 6.619174 13.399300 4.229355 10.873846 32 H 4.832719 4.221127 4.846484 5.693969 5.970460 33 H 3.238988 3.841496 6.110583 4.617076 3.884518 34 H 2.644548 4.518952 5.146546 5.956947 4.136226 35 H 6.343383 4.880545 5.735462 4.918464 6.513521 36 H 6.019937 5.791780 4.337654 6.413281 6.495698 37 H 6.910568 4.657047 5.955719 5.393457 7.551915 38 H 3.704745 5.656222 5.087457 5.588553 3.184611 39 H 4.596155 7.261514 3.369174 7.389682 4.183264 40 H 4.721941 8.516107 2.161383 9.973620 6.026178 41 H 5.584365 9.420554 2.144243 9.811926 5.309302 42 H 1.080325 6.935347 4.875570 8.213263 3.150622 43 H 7.626671 1.079884 9.814448 2.942686 8.520581 44 H 3.135517 8.553136 5.900930 8.605647 1.080409 45 H 9.184097 2.744611 11.344264 2.162192 9.659279 46 H 7.221681 4.025469 8.807196 2.146568 6.913565 47 H 10.898913 5.074873 13.184653 3.404355 11.000263 48 H 9.326560 5.884769 11.093081 3.404982 8.707087 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803858 6.149267 8.073749 7.527734 8.391017 33 H 5.757256 4.827836 6.831830 6.066400 6.965065 34 H 7.023131 6.362142 8.230361 7.672208 8.516973 35 H 6.212274 4.762126 7.163618 5.942686 7.048663 36 H 7.669781 6.422927 8.738816 7.661594 8.736425 37 H 6.492526 5.654622 7.606959 6.901250 7.786398 38 H 6.948041 5.177577 7.789656 6.253883 7.489192 39 H 8.782719 6.971059 9.663705 8.043918 9.336459 40 H 11.150944 10.207262 12.381630 11.535069 12.558635 41 H 11.193667 9.449174 12.122517 10.524429 11.819341 42 H 9.270612 8.448091 10.383200 9.653445 10.557784 43 H 2.929509 4.299332 4.257943 5.300040 5.282922 44 H 9.812639 8.162094 10.524289 8.998168 10.153023 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279432 3.311503 0.000000 34 H 9.881266 2.593546 1.778255 0.000000 35 H 8.298011 3.058455 4.283614 4.731032 0.000000 36 H 10.024119 2.492618 4.743879 4.530639 1.775885 37 H 9.105299 2.474386 4.898078 4.856640 1.774421 38 H 8.656180 4.034877 2.572570 3.479095 3.481418 39 H 10.486864 4.306806 4.508516 4.617310 3.519988 40 H 13.918056 4.511799 6.141405 4.678096 6.462067 41 H 12.964697 5.797128 6.571479 6.157617 5.546164 42 H 11.837992 4.756418 3.632101 2.540626 6.742266 43 H 6.622843 5.156465 4.671876 5.293205 5.938647 44 H 11.138385 6.907503 4.774782 5.187891 7.120399 45 H 4.583639 6.828257 6.011996 7.076060 6.644553 46 H 4.597385 5.589712 4.282801 5.827155 3.960533 47 H 2.675785 8.947615 7.746429 9.088401 8.163701 48 H 2.675810 8.059888 6.517129 8.175262 6.187992 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979974 4.815645 0.000000 39 H 3.152193 4.691199 2.393734 0.000000 40 H 4.970886 6.179650 6.022946 4.948343 0.000000 41 H 4.520042 6.286690 4.733833 2.493973 4.298048 42 H 6.246019 7.042928 4.522104 5.254217 4.318628 43 H 6.830368 5.623666 6.644710 8.319351 9.355840 44 H 7.183408 8.308058 3.708464 4.557884 6.825086 45 H 7.949711 6.655194 7.500025 9.294448 11.201732 46 H 5.631404 5.100145 4.218982 5.944186 9.440418 47 H 9.706759 8.492928 8.835935 10.724549 13.291407 48 H 7.931991 7.348956 6.309250 8.009175 11.863821 41 42 43 44 45 41 H 0.000000 42 H 6.042076 0.000000 43 H 10.463759 7.606388 0.000000 44 H 5.539909 4.166540 9.360700 0.000000 45 H 11.637186 9.364447 2.295324 10.334875 0.000000 46 H 8.426030 7.827547 4.765936 7.323076 4.294904 47 H 13.175542 11.236761 4.714740 11.497102 2.454857 48 H 10.459993 10.014371 6.315969 8.904347 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833755 0.0627197 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9415268411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8994095739 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 4.66D-15 for 3026. 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 5.11D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 3447 3026. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000584 -0.000003360 -0.000002310 2 9 0.000000419 -0.000002217 -0.000000399 3 9 -0.000000342 0.000001998 0.000000463 4 8 -0.000000398 0.000001763 0.000000514 5 7 0.000000444 -0.000001127 0.000003630 6 7 -0.000000375 -0.000000456 -0.000001446 7 7 -0.000000283 0.000000480 0.000004012 8 7 0.000000070 -0.000000603 0.000005396 9 7 -0.000001032 0.000001691 -0.000000232 10 6 -0.000000133 0.000000328 0.000000258 11 6 0.000000081 -0.000000582 -0.000001863 12 6 0.000000191 -0.000001365 0.000001557 13 6 0.000000002 0.000000706 0.000000244 14 6 -0.000000326 0.000001223 -0.000002969 15 6 0.000000602 -0.000001146 -0.000002073 16 6 0.000000113 -0.000000588 -0.000000065 17 6 -0.000000337 0.000002391 0.000000538 18 6 0.000000167 -0.000001557 -0.000001902 19 6 -0.000000026 -0.000000146 -0.000000116 20 6 -0.000000505 0.000002856 0.000000648 21 6 0.000000433 -0.000002020 0.000004247 22 6 0.000000490 -0.000003270 -0.000001936 23 6 -0.000000224 0.000001550 0.000000539 24 6 0.000000096 -0.000000765 -0.000001582 25 6 0.000000224 0.000000930 0.000005465 26 6 0.000000298 -0.000001861 -0.000001931 27 6 -0.000000241 0.000000922 -0.000000748 28 6 0.000000193 -0.000001079 -0.000001689 29 6 -0.000000305 0.000001604 -0.000000641 30 6 -0.000000092 0.000000631 -0.000001049 31 6 0.000000530 0.000001600 -0.000001124 32 1 0.000000190 -0.000001331 -0.000002131 33 1 0.000000305 -0.000001586 0.000001583 34 1 0.000000499 -0.000002470 0.000001099 35 1 -0.000000421 0.000002172 -0.000002723 36 1 -0.000000390 0.000001743 -0.000003038 37 1 -0.000000210 0.000000712 -0.000004408 38 1 -0.000000231 0.000001671 0.000001899 39 1 -0.000000593 0.000003398 0.000000805 40 1 0.000000208 -0.000001167 -0.000000206 41 1 -0.000000713 0.000004215 0.000000926 42 1 0.000000586 -0.000002869 0.000003731 43 1 0.000000700 -0.000004332 -0.000002303 44 1 -0.000000153 0.000001653 0.000006521 45 1 0.000000467 -0.000003012 -0.000002610 46 1 -0.000000315 0.000001604 -0.000000472 47 1 0.000000259 -0.000001791 -0.000002104 48 1 -0.000000507 0.000002859 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006521 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 0.000000791 RMS 0.000000092 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 123 124 125 127 157 DE= 5.46D-12 DEPred=-2.05D-11 R=-2.66D-01 Trust test=-2.66D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00299 0.00358 0.00485 0.00502 0.00569 Eigenvalues --- 0.00797 0.00987 0.01202 0.01474 0.01503 Eigenvalues --- 0.01706 0.01854 0.01919 0.02077 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02222 0.02226 0.02245 0.02254 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02477 Eigenvalues --- 0.02515 0.02599 0.02784 0.03650 0.03967 Eigenvalues --- 0.05020 0.05162 0.05307 0.05513 0.05618 Eigenvalues --- 0.05698 0.05984 0.06390 0.06538 0.06931 Eigenvalues --- 0.08084 0.08326 0.08431 0.09327 0.12305 Eigenvalues --- 0.14634 0.15155 0.15507 0.15904 0.15974 Eigenvalues --- 0.15995 0.16002 0.16007 0.16009 0.16012 Eigenvalues --- 0.16042 0.16110 0.16182 0.16476 0.16931 Eigenvalues --- 0.17342 0.19472 0.21805 0.22132 0.22251 Eigenvalues --- 0.22861 0.23165 0.23286 0.24065 0.24096 Eigenvalues --- 0.24683 0.24752 0.24896 0.24964 0.25072 Eigenvalues --- 0.25556 0.25887 0.26338 0.26978 0.27627 Eigenvalues --- 0.28781 0.29468 0.30042 0.31417 0.31829 Eigenvalues --- 0.32721 0.33304 0.33750 0.34508 0.34525 Eigenvalues --- 0.34598 0.34691 0.34875 0.35004 0.35213 Eigenvalues --- 0.35471 0.35492 0.35578 0.35616 0.35668 Eigenvalues --- 0.35743 0.35793 0.36061 0.36072 0.36573 Eigenvalues --- 0.37077 0.40682 0.41655 0.42359 0.42694 Eigenvalues --- 0.42972 0.43715 0.44334 0.46086 0.46582 Eigenvalues --- 0.46748 0.46984 0.47636 0.47869 0.48006 Eigenvalues --- 0.48304 0.49288 0.50029 0.50514 0.52255 Eigenvalues --- 0.52553 0.53731 0.55692 0.56531 0.61335 Eigenvalues --- 0.63942 0.66733 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-8.83854939D-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= 2.99368013D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003767 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 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2.61910 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.13064 D102 0.02405 -0.00000 0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11917 -0.00000 0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 -0.00000 -0.00000 3.13695 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 3.12347 0.00000 0.00000 0.00000 0.00000 3.12347 D112 -0.01142 0.00000 0.00000 0.00000 0.00000 -0.01142 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 3.14001 0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.349433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763095 -1.701409 2.596214 2 9 0 -3.549698 -0.999445 1.766628 3 9 0 -6.991871 -0.956879 -1.398883 4 8 0 -0.814830 0.236337 -1.265756 5 7 0 -2.119058 2.019092 0.700595 6 7 0 1.555738 -1.052738 0.249912 7 7 0 -1.848852 2.725711 -0.421694 8 7 0 -3.658650 3.572106 0.623471 9 7 0 8.633010 0.990608 -1.670378 10 6 0 -1.514117 -0.222434 -0.134663 11 6 0 -0.878726 -1.580937 0.288765 12 6 0 -1.367051 0.817484 1.003903 13 6 0 -2.998750 -0.433055 -0.467700 14 6 0 -0.818894 -2.561906 -0.886638 15 6 0 0.489463 -1.408487 0.897813 16 6 0 -3.943046 -0.805916 0.487393 17 6 0 -3.470897 -0.247723 -1.767056 18 6 0 2.658965 -0.984285 1.074907 19 6 0 -5.286149 -0.988216 0.208252 20 6 0 -4.810062 -0.420026 -2.100278 21 6 0 -3.203645 2.529731 1.300466 22 6 0 2.417499 -1.300404 2.383296 23 6 0 -5.695411 -0.787367 -1.100593 24 6 0 3.954003 -0.573948 0.498516 25 6 0 -2.799193 3.644534 -0.422037 26 6 0 5.152193 -0.726450 1.207430 27 6 0 3.990402 -0.017015 -0.785725 28 6 0 6.357601 -0.323688 0.655665 29 6 0 5.190418 0.387247 -1.349051 30 6 0 6.379638 0.236289 -0.627170 31 6 0 7.625822 0.653178 -1.204236 32 1 0 -1.530256 -1.997721 1.061593 33 1 0 -0.312881 1.081546 1.107285 34 1 0 -1.734997 0.429368 1.952531 35 1 0 -0.160210 -2.178878 -1.666832 36 1 0 -1.815021 -2.714667 -1.308647 37 1 0 -0.436363 -3.527137 -0.546784 38 1 0 -1.012601 1.183166 -1.366208 39 1 0 -2.758061 0.032930 -2.532521 40 1 0 -5.983067 -1.274510 0.985437 41 1 0 -5.163971 -0.273723 -3.113431 42 1 0 -3.612973 2.120612 2.212702 43 1 0 3.102399 -1.307200 3.218171 44 1 0 -2.866854 4.390501 -1.200649 45 1 0 5.152722 -1.174068 2.194984 46 1 0 3.064103 0.097036 -1.336045 47 1 0 7.280621 -0.446552 1.210565 48 1 0 5.210065 0.820122 -2.342747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447600 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599949 4.266381 6.292640 0.000000 5 N 5.073687 3.506383 6.083462 2.957323 0.000000 6 N 2.560116 5.326231 8.705707 3.094925 4.810756 7 N 5.960657 4.643104 6.400547 2.824646 1.353460 8 N 7.159155 4.713572 5.975950 4.773243 2.188183 9 N 9.348065 12.813730 15.748121 9.486534 11.058311 10 C 3.851072 2.891754 5.669519 1.406714 2.467397 11 C 2.834504 3.107459 6.372452 2.392301 3.829913 12 C 3.663031 2.940565 6.368700 2.407079 1.449611 13 C 5.014755 2.369928 4.133582 2.419605 2.855135 14 C 3.920894 4.115628 6.398761 2.823812 5.019490 15 C 1.745063 4.151743 7.838949 3.014575 4.311795 16 C 5.234195 1.352264 3.588337 3.734375 3.369430 17 C 6.251242 3.613616 3.610499 2.745962 3.613202 18 C 2.534357 6.247095 9.962882 4.363012 5.655960 19 C 6.542504 2.333222 2.343790 4.864660 4.395085 20 C 7.399936 4.108187 2.353817 4.133898 4.586468 21 C 5.942772 3.576610 5.813225 4.189462 1.340495 22 C 1.715573 6.006520 10.146877 5.111273 5.867783 23 C 7.497610 3.587480 1.341089 4.989520 4.889866 24 C 3.981633 7.621986 11.115705 5.148882 6.606569 25 C 7.097805 5.188453 6.301252 4.033033 2.089245 26 C 4.705682 8.724112 12.422731 6.530619 7.788836 27 C 4.968924 8.020771 11.039457 4.835791 6.609113 28 C 6.079666 9.992269 13.521482 7.446426 8.794565 29 C 6.287192 9.381897 12.256317 6.007722 7.764818 30 C 6.759470 10.288295 13.446800 7.222754 8.784599 31 C 8.190514 11.681157 14.707382 8.451162 10.022813 32 H 2.775306 2.360460 6.080011 3.304453 4.075757 33 H 3.334587 3.904131 7.419229 2.568590 2.075250 34 H 3.345893 2.317155 6.386578 3.352811 2.059628 35 H 4.387942 4.966723 6.945262 2.534296 5.202379 36 H 4.787621 3.925354 5.467882 3.116191 5.151501 37 H 3.827587 4.629682 7.092741 3.850181 5.928581 38 H 5.212932 4.584246 6.350789 0.972465 2.488914 39 H 6.458359 4.491678 4.493329 2.328564 3.847883 40 H 6.948924 2.570449 2.608363 5.836197 5.085225 41 H 8.352751 5.191101 2.597613 4.752798 5.392151 42 H 5.822791 3.152418 5.825070 4.845593 2.128041 43 H 2.452463 6.815576 11.105593 6.150837 6.683264 44 H 8.043884 6.190519 6.756443 4.633801 3.130098 45 H 4.439358 8.714705 12.667051 7.041140 8.081352 46 H 4.898132 7.387232 10.111245 3.882070 5.891295 47 H 6.780327 10.858669 14.518047 8.493223 9.731055 48 H 7.108235 9.845366 12.366723 6.148177 8.025927 6 7 8 9 10 6 N 0.000000 7 N 5.130201 0.000000 8 N 6.979869 2.254800 0.000000 9 N 7.612526 10.697627 12.767567 0.000000 10 C 3.203329 2.980938 4.424062 10.334122 0.000000 11 C 2.491409 4.471366 5.864628 10.046104 1.558379 12 C 3.550905 2.430183 3.603346 10.352921 1.548996 13 C 4.652133 3.361872 4.203265 11.780114 1.536037 14 C 3.034504 5.407021 6.926092 10.127838 2.553807 15 C 1.297411 4.929545 6.487558 8.869533 2.546972 16 C 5.509441 4.205291 4.389359 12.885676 2.574315 17 C 5.475698 3.644495 4.510097 12.167472 2.548399 18 C 1.379280 6.026965 7.802356 6.864839 4.411133 19 C 6.842318 5.099519 4.859805 14.184075 3.864225 20 C 6.815213 4.634875 4.968066 13.523716 3.842647 21 C 6.048924 2.199934 1.323593 12.300456 3.533909 22 C 2.314152 6.502255 7.984856 7.766183 4.791633 23 C 7.380612 5.253440 5.111341 14.449550 4.328439 24 C 2.458194 6.738521 8.669363 5.389345 5.515869 25 C 6.440597 1.321886 1.355359 11.802412 4.085026 26 C 3.736013 7.974089 9.820873 4.831786 6.818720 27 C 2.841277 6.461575 8.565957 4.832362 5.546694 28 C 4.873811 8.820737 10.747256 3.509322 7.911941 29 C 4.223877 7.475274 9.609379 3.509806 6.840851 30 C 5.069603 8.599273 10.651714 2.595181 7.922397 31 C 6.470750 9.730221 11.798303 1.159990 9.243872 32 H 3.327939 4.961094 5.978711 10.940098 2.140779 33 H 2.963443 2.720342 4.198944 9.367638 2.164664 34 H 3.990550 3.305011 3.917096 10.997092 2.197729 35 H 2.808305 5.334499 7.110443 9.346998 2.829891 36 H 4.068554 5.512308 6.830488 11.091495 2.771283 37 H 3.275033 6.411621 7.883647 10.194411 3.500352 38 H 3.769280 1.992704 4.082577 9.652326 1.934924 39 H 5.246853 3.540243 4.826709 11.463722 2.713361 40 H 7.577847 5.922290 5.387357 15.027103 4.725780 41 H 7.554696 5.218435 5.569635 13.929738 4.711382 42 H 6.374815 3.227741 2.152807 12.896485 3.924944 43 H 3.356706 7.350366 8.732232 7.730814 5.807791 44 H 7.161864 2.101101 2.150378 12.001116 4.923961 45 H 4.091005 8.430737 10.130948 5.633760 7.125982 46 H 2.472327 5.646512 7.817367 5.650042 4.743994 47 H 5.836489 9.801776 11.668845 3.492022 8.899848 48 H 4.856294 7.559764 9.748127 3.492520 7.153823 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900490 3.870882 2.495284 0.000000 16 C 3.167044 3.088358 1.393887 3.838201 4.492068 17 C 3.566961 3.638551 1.394847 3.628181 4.912572 18 C 3.672774 4.411373 5.890096 4.293256 2.217667 19 C 4.447828 4.387817 2.448940 4.861239 5.831793 20 C 4.744538 4.798092 2.438510 4.689349 6.168515 21 C 4.829739 2.528403 3.456370 6.032846 5.413939 22 C 3.915464 4.550933 6.181927 4.770545 2.436321 23 C 5.075482 5.073376 2.792502 5.193763 6.529325 24 C 4.940980 5.523143 7.020983 5.352679 3.585935 25 C 5.612395 3.475132 4.082724 6.531258 6.171732 26 C 6.160039 6.702663 8.326465 6.588467 4.722508 27 C 5.225781 5.709769 7.008743 5.442057 4.126387 28 C 7.353891 7.816251 9.424182 7.674008 5.972475 29 C 6.587161 6.980107 8.277207 6.709930 5.511083 30 C 7.538242 7.937845 9.403596 7.727619 6.302779 31 C 8.918949 9.261459 10.705322 9.041618 7.719889 32 H 1.093373 2.820521 2.635032 2.149406 2.110281 33 H 2.842353 1.091646 3.462439 4.184080 2.624481 34 H 2.746388 1.088997 2.863279 4.224671 3.072192 35 H 2.167523 4.191357 3.541628 1.090540 2.755537 36 H 2.171109 4.245545 2.704470 1.092564 3.447495 37 H 2.163682 4.706011 4.018137 1.092475 2.726297 38 H 3.224457 2.424208 2.713720 3.780618 3.754818 39 H 3.754480 3.880300 2.130390 3.633521 4.938754 40 H 5.160770 5.067976 3.424295 5.641873 6.474510 41 H 5.625573 5.706117 3.422494 5.392039 7.024179 42 H 4.987896 2.864176 3.752737 6.272062 5.568972 43 H 4.950324 5.421554 7.181490 5.813801 3.495962 44 H 6.467541 4.458241 4.880707 7.254565 7.021159 45 H 6.338579 6.920433 8.607293 6.861683 4.845987 46 H 4.582739 5.062561 6.147618 4.727537 3.726324 47 H 8.289239 8.742009 10.415480 8.629898 6.866073 48 H 7.054312 7.379602 8.512985 7.064469 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630500 6.796653 0.000000 19 C 1.383863 2.783039 7.992242 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512028 4.146730 6.838814 4.231513 4.779822 22 C 6.655486 7.280575 1.367523 8.010896 8.550739 23 C 2.364915 2.384082 8.635228 1.385969 1.384973 24 C 7.900463 7.769709 1.475712 9.253987 9.142552 25 C 4.684225 4.172521 7.311517 5.295714 4.835363 26 C 9.124042 9.134245 2.510026 10.489321 10.501493 27 C 8.073586 7.529092 2.484006 9.380065 8.907224 28 C 10.313301 10.122980 3.780484 11.671276 11.503095 29 C 9.392355 8.694613 3.763632 10.680615 10.061095 30 C 10.434858 9.928075 4.269693 11.759589 11.305317 31 C 11.782583 11.147447 5.704861 13.092298 12.514226 32 H 2.751665 3.850953 4.310081 3.981711 4.821170 33 H 4.138221 4.472344 3.619472 5.461279 5.724318 34 H 2.923703 4.160185 4.698461 4.202706 5.157786 35 H 4.564599 3.834065 4.109979 5.586489 4.990247 36 H 3.376030 3.006306 5.356501 4.162972 3.855169 37 H 4.557564 4.631632 4.321693 5.525995 5.585403 38 H 3.997473 2.872516 4.912971 5.045497 4.186860 39 H 3.350781 1.082977 6.587293 3.865981 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409944 41 H 3.839248 2.163307 8.901988 3.399854 1.083114 42 H 3.413239 4.633322 7.090287 4.059821 5.146810 43 H 7.572762 8.317644 2.212349 8.917909 9.574968 44 H 5.568700 4.711561 8.037485 6.063711 5.265601 45 H 9.261987 9.535339 2.740331 10.627872 10.875428 46 H 7.296601 6.558266 2.673215 8.560918 7.928044 47 H 11.252681 11.157998 4.654811 12.618310 12.535829 48 H 9.717671 8.765319 4.630805 10.952086 10.099491 21 22 23 24 25 21 C 0.000000 22 C 6.887649 0.000000 23 C 4.793446 8.844206 0.000000 24 C 7.842695 2.537909 9.783347 0.000000 25 C 2.091263 7.715968 5.337627 8.015526 0.000000 26 C 8.968356 3.031606 11.090590 1.400527 9.218741 27 C 7.911537 3.763483 9.721499 1.400276 7.722552 28 C 9.998759 4.411699 12.189115 2.421695 10.037683 29 C 9.059276 4.946480 10.951836 2.422008 8.677739 30 C 10.040666 5.207964 12.127605 2.794166 9.793322 31 C 11.272637 6.619176 13.399296 4.229356 10.873866 32 H 4.832713 4.221128 4.846495 5.693969 5.970460 33 H 3.238993 3.841467 6.110580 4.617094 3.884517 34 H 2.644549 4.518948 5.146542 5.956972 4.136227 35 H 6.343371 4.880557 5.735449 4.918463 6.513514 36 H 6.019922 5.791788 4.337648 6.413279 6.495699 37 H 6.910559 4.657063 5.955721 5.393449 7.551912 38 H 3.704736 5.656190 5.087461 5.588541 3.184604 39 H 4.596124 7.261505 3.369174 7.389674 4.183242 40 H 4.721936 8.516113 2.161382 9.973627 6.026195 41 H 5.584328 9.420550 2.144243 9.811918 5.309286 42 H 1.080325 6.935347 4.875532 8.213295 3.150623 43 H 7.626652 1.079884 9.814448 2.942687 8.520537 44 H 3.135518 8.553096 5.900937 8.605638 1.080409 45 H 9.184071 2.744607 11.344265 2.162193 9.659227 46 H 7.221763 4.025473 8.807195 2.146568 6.913638 47 H 10.898907 5.074872 13.184650 3.404355 11.000228 48 H 9.326644 5.884772 11.093077 3.404982 8.707160 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149264 8.073751 7.527731 8.391016 33 H 5.757249 4.827895 6.831835 6.066460 6.965099 34 H 7.023138 6.362193 8.230376 7.672261 8.517009 35 H 6.212290 4.762098 7.163629 5.942659 7.048656 36 H 7.669793 6.422905 8.738824 7.661572 8.736418 37 H 6.492540 5.654582 7.606965 6.901210 7.786380 38 H 6.948016 5.177589 7.789637 6.253896 7.489189 39 H 8.782711 6.971050 9.663694 8.043908 9.336448 40 H 11.150949 10.207271 12.381635 11.535078 12.558642 41 H 11.193661 9.449161 12.122508 10.524414 11.819328 42 H 9.270624 8.448155 10.383222 9.653514 10.557833 43 H 2.929506 4.299338 4.257942 5.300046 5.282925 44 H 9.812602 8.162127 10.524260 8.998205 10.153028 45 H 1.084263 3.402115 2.131756 3.872894 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279470 3.311491 0.000000 34 H 9.881305 2.593540 1.778255 0.000000 35 H 8.298001 3.058455 4.283620 4.731035 0.000000 36 H 10.024111 2.492617 4.743879 4.530634 1.775885 37 H 9.105279 2.474388 4.898077 4.856641 1.774421 38 H 8.656181 4.034876 2.572568 3.479094 3.481420 39 H 10.486852 4.306821 4.508513 4.617306 3.519992 40 H 13.918064 4.511802 6.141405 4.678095 6.462049 41 H 12.964681 5.797144 6.571474 6.157611 5.546160 42 H 11.838046 4.756409 3.632109 2.540628 6.742253 43 H 6.622848 5.156466 4.671839 5.293195 5.938661 44 H 11.138395 6.907504 4.774780 5.187892 7.120393 45 H 4.583639 6.828263 6.011964 7.076049 6.644585 46 H 4.597385 5.589705 4.282889 5.827223 3.960479 47 H 2.675786 8.947619 7.746420 9.088406 8.163721 48 H 2.675810 8.059882 6.517208 8.175328 6.187949 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979987 4.815647 0.000000 39 H 3.152219 4.691216 2.393733 0.000000 40 H 4.970863 6.179640 6.022951 4.948343 0.000000 41 H 4.520058 6.286704 4.733834 2.493972 4.298048 42 H 6.245995 7.042917 4.522095 5.254183 4.318608 43 H 6.830378 5.623686 6.644673 8.319339 9.355847 44 H 7.183413 8.308057 3.708458 4.557866 6.825108 45 H 7.949737 6.655231 7.499990 9.294441 11.201736 46 H 5.631365 5.100081 4.219017 5.944178 9.440429 47 H 9.706775 8.492946 8.835908 10.724539 13.291412 48 H 7.931957 7.348898 6.309279 8.009164 11.863831 41 42 43 44 45 41 H 0.000000 42 H 6.042030 0.000000 43 H 10.463753 7.606384 0.000000 44 H 5.539897 4.166541 9.360649 0.000000 45 H 11.637184 9.364435 2.295312 10.334813 0.000000 46 H 8.426017 7.827631 4.765944 7.323143 4.294904 47 H 13.175533 11.236770 4.714736 11.497056 2.454856 48 H 10.459975 10.014459 6.315977 8.904416 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9421200870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9000027837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.33D-15 for 3116. 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 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2314 1749. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000531 -0.000003567 -0.000002275 2 9 0.000000353 -0.000002291 -0.000000377 3 9 -0.000000343 0.000001997 0.000000446 4 8 -0.000000165 0.000001553 0.000000698 5 7 0.000000021 -0.000000678 0.000002934 6 7 0.000000380 -0.000000366 -0.000001778 7 7 0.000000227 0.000000668 0.000004246 8 7 0.000000419 -0.000000872 0.000005873 9 7 0.000000273 0.000002128 -0.000000838 10 6 0.000000061 0.000000061 0.000000097 11 6 -0.000000006 -0.000000227 -0.000001657 12 6 0.000000319 -0.000001267 0.000001450 13 6 -0.000000213 0.000000616 0.000000239 14 6 -0.000000213 0.000001099 -0.000003134 15 6 -0.000000204 -0.000001271 -0.000001654 16 6 0.000000095 -0.000000537 -0.000000037 17 6 -0.000000464 0.000002374 0.000000619 18 6 0.000000287 -0.000001483 -0.000001678 19 6 0.000000064 -0.000000175 0.000000142 20 6 -0.000000458 0.000002862 0.000000675 21 6 0.000000325 -0.000001359 0.000004101 22 6 0.000000533 -0.000003191 -0.000002317 23 6 -0.000000291 0.000001582 0.000000261 24 6 0.000000113 -0.000000827 -0.000001504 25 6 -0.000000176 0.000000298 0.000005569 26 6 0.000000237 -0.000001672 -0.000002081 27 6 -0.000000110 0.000000854 -0.000000868 28 6 0.000000116 -0.000001057 -0.000001835 29 6 -0.000000264 0.000001593 -0.000000483 30 6 -0.000000160 0.000000593 -0.000001002 31 6 -0.000000956 0.000001103 -0.000000438 32 1 0.000000198 -0.000001436 -0.000002181 33 1 0.000000278 -0.000001384 0.000001632 34 1 0.000000437 -0.000002619 0.000001055 35 1 -0.000000443 0.000002149 -0.000002695 36 1 -0.000000344 0.000001730 -0.000003032 37 1 -0.000000217 0.000000683 -0.000004423 38 1 -0.000000299 0.000001897 0.000001902 39 1 -0.000000546 0.000003345 0.000000780 40 1 0.000000190 -0.000001158 -0.000000178 41 1 -0.000000706 0.000004185 0.000000945 42 1 0.000000559 -0.000002817 0.000003724 43 1 0.000000713 -0.000004362 -0.000002309 44 1 -0.000000137 0.000001601 0.000006553 45 1 0.000000486 -0.000003101 -0.000002594 46 1 -0.000000278 0.000001667 -0.000000439 47 1 0.000000281 -0.000001855 -0.000002154 48 1 -0.000000501 0.000002933 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006553 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 0.000000712 RMS 0.000000082 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 123 124 125 127 158 DE= 1.05D-11 DEPred=-2.35D-11 R=-4.45D-01 Trust test=-4.45D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00279 0.00337 0.00490 0.00503 0.00572 Eigenvalues --- 0.00802 0.00994 0.01203 0.01489 0.01504 Eigenvalues --- 0.01707 0.01855 0.01925 0.02078 0.02102 Eigenvalues --- 0.02151 0.02165 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02220 0.02227 0.02246 0.02254 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02477 Eigenvalues --- 0.02515 0.02610 0.02788 0.03651 0.03969 Eigenvalues --- 0.05023 0.05165 0.05300 0.05511 0.05618 Eigenvalues --- 0.05698 0.05989 0.06402 0.06538 0.06925 Eigenvalues --- 0.08087 0.08332 0.08431 0.09327 0.12310 Eigenvalues --- 0.14636 0.15155 0.15512 0.15904 0.15974 Eigenvalues --- 0.15995 0.16002 0.16007 0.16009 0.16012 Eigenvalues --- 0.16042 0.16110 0.16179 0.16475 0.16920 Eigenvalues --- 0.17338 0.19475 0.21777 0.22125 0.22247 Eigenvalues --- 0.22861 0.23171 0.23284 0.24064 0.24097 Eigenvalues --- 0.24693 0.24764 0.24896 0.24966 0.25071 Eigenvalues --- 0.25557 0.25887 0.26339 0.26980 0.27628 Eigenvalues --- 0.28781 0.29468 0.30044 0.31426 0.31823 Eigenvalues --- 0.32722 0.33303 0.33748 0.34508 0.34525 Eigenvalues --- 0.34598 0.34691 0.34876 0.35004 0.35211 Eigenvalues --- 0.35471 0.35492 0.35579 0.35616 0.35668 Eigenvalues --- 0.35743 0.35793 0.36061 0.36073 0.36572 Eigenvalues --- 0.37079 0.40681 0.41659 0.42372 0.42699 Eigenvalues --- 0.42974 0.43714 0.44335 0.46087 0.46600 Eigenvalues --- 0.46744 0.46980 0.47638 0.47871 0.48012 Eigenvalues --- 0.48301 0.49287 0.50037 0.50505 0.52252 Eigenvalues --- 0.52556 0.53727 0.55696 0.56530 0.61341 Eigenvalues --- 0.63936 0.66592 1.32305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-7.16039191D-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= 2.78976550D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003750 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91076 A14 1.92111 -0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 -0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96069 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 -0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 -0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 0.00000 0.00000 -0.00000 -0.00000 1.91847 A33 1.90018 -0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 -0.00000 0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18401 0.00000 0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A44 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A45 2.00376 -0.00000 0.00000 0.00000 0.00000 2.00376 A46 2.07385 -0.00000 0.00000 0.00000 0.00000 2.07385 A47 2.20548 0.00000 0.00000 -0.00000 -0.00000 2.20548 A48 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 A49 2.11168 0.00000 0.00000 -0.00000 -0.00000 2.11168 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06630 0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12003 -0.00000 0.00000 0.00000 0.00000 2.12003 A53 2.09686 -0.00000 0.00000 -0.00000 -0.00000 2.09686 A54 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21416 -0.00000 0.00000 -0.00000 -0.00000 2.21416 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11087 -0.00000 0.00000 0.00000 0.00000 2.11087 A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25126 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08399 -0.00000 0.00000 0.00000 0.00000 2.08399 A62 2.13095 -0.00000 0.00000 -0.00000 -0.00000 2.13095 A63 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12366 -0.00000 0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 -0.00000 0.00000 -0.00000 -0.00000 2.15687 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A74 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A75 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A76 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A77 2.09560 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-0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.036030D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763097 -1.701447 2.596207 2 9 0 -3.549691 -0.999407 1.766642 3 9 0 -6.991879 -0.956886 -1.398853 4 8 0 -0.814835 0.236321 -1.265777 5 7 0 -2.119046 2.019100 0.700567 6 7 0 1.555734 -1.052733 0.249914 7 7 0 -1.848857 2.725703 -0.421735 8 7 0 -3.658628 3.572124 0.623457 9 7 0 8.633003 0.990649 -1.670348 10 6 0 -1.514116 -0.222436 -0.134675 11 6 0 -0.878729 -1.580938 0.288763 12 6 0 -1.367038 0.817492 1.003879 13 6 0 -2.998753 -0.433057 -0.467698 14 6 0 -0.818897 -2.561915 -0.886635 15 6 0 0.489460 -1.408493 0.897812 16 6 0 -3.943045 -0.805897 0.487406 17 6 0 -3.470905 -0.247749 -1.767056 18 6 0 2.658963 -0.984297 1.074908 19 6 0 -5.286149 -0.988199 0.208274 20 6 0 -4.810072 -0.420053 -2.100268 21 6 0 -3.203616 2.529755 1.300456 22 6 0 2.417500 -1.300441 2.383291 23 6 0 -5.695417 -0.787373 -1.100573 24 6 0 3.953999 -0.573949 0.498521 25 6 0 -2.799193 3.644530 -0.422070 26 6 0 5.152195 -0.726499 1.207416 27 6 0 3.990392 -0.016958 -0.785694 28 6 0 6.357602 -0.323727 0.655657 29 6 0 5.190407 0.387316 -1.349014 30 6 0 6.379633 0.236310 -0.627152 31 6 0 7.625815 0.653209 -1.204211 32 1 0 -1.530262 -1.997717 1.061592 33 1 0 -0.312867 1.081555 1.107250 34 1 0 -1.734976 0.429386 1.952514 35 1 0 -0.160207 -2.178895 -1.666828 36 1 0 -1.815023 -2.714674 -1.308647 37 1 0 -0.436373 -3.527146 -0.546773 38 1 0 -1.012609 1.183148 -1.366240 39 1 0 -2.758071 0.032888 -2.532529 40 1 0 -5.983065 -1.274476 0.985468 41 1 0 -5.163985 -0.273769 -3.113423 42 1 0 -3.612928 2.120651 2.212706 43 1 0 3.102403 -1.307252 3.218163 44 1 0 -2.866866 4.390488 -1.200692 45 1 0 5.152729 -1.174165 2.194949 46 1 0 3.064088 0.097129 -1.335999 47 1 0 7.280627 -0.446629 1.210540 48 1 0 5.210049 0.820238 -2.342690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599971 4.266383 6.292640 0.000000 5 N 5.073723 3.506371 6.083466 2.957326 0.000000 6 N 2.560116 5.326225 8.705706 3.094927 4.810744 7 N 5.960699 4.643089 6.400538 2.824647 1.353460 8 N 7.159186 4.713559 5.975972 4.773253 2.188183 9 N 9.348064 12.813713 15.748128 9.486534 11.058278 10 C 3.851089 2.891756 5.669519 1.406714 2.467398 11 C 2.834504 3.107466 6.372448 2.392301 3.829914 12 C 3.663064 2.940562 6.368703 2.407079 1.449612 13 C 5.014762 2.369929 4.133583 2.419606 2.855136 14 C 3.920879 4.115646 6.398765 2.823808 5.019491 15 C 1.745062 4.151741 7.838945 3.014584 4.311798 16 C 5.234197 1.352264 3.588337 3.734376 3.369424 17 C 6.251246 3.613616 3.610499 2.745963 3.613211 18 C 2.534357 6.247087 9.962881 4.363025 5.655961 19 C 6.542501 2.333222 2.343790 4.864661 4.395081 20 C 7.399936 4.108187 2.353817 4.133899 4.586477 21 C 5.942799 3.576602 5.813250 4.189471 1.340496 22 C 1.715573 6.006517 10.146875 5.111294 5.867807 23 C 7.497607 3.587481 1.341089 4.989521 4.889869 24 C 3.981632 7.621975 11.115706 5.148890 6.606558 25 C 7.097844 5.188435 6.301250 4.033040 2.089244 26 C 4.705682 8.724106 12.422731 6.530632 7.788848 27 C 4.968923 8.020752 11.039461 4.835787 6.609065 28 C 6.079666 9.992261 13.521484 7.446436 8.794567 29 C 6.287191 9.381877 12.256323 6.007716 7.764767 30 C 6.759469 10.288280 13.446805 7.222756 8.784573 31 C 8.190512 11.681140 14.707388 8.451163 10.022782 32 H 2.775304 2.360468 6.079998 3.304452 4.075760 33 H 3.334635 3.904130 7.419232 2.568589 2.075250 34 H 3.345917 2.317151 6.386583 3.352810 2.059629 35 H 4.387928 4.966739 6.945275 2.534294 5.202381 36 H 4.787610 3.925380 5.467887 3.116181 5.151503 37 H 3.827561 4.629697 7.092738 3.850180 5.928582 38 H 5.212965 4.584242 6.350785 0.972465 2.488918 39 H 6.458364 4.491678 4.493329 2.328564 3.847896 40 H 6.948919 2.570448 2.608363 5.836198 5.085219 41 H 8.352750 5.191101 2.597613 4.752798 5.392163 42 H 5.822808 3.152417 5.825110 4.845603 2.128041 43 H 2.452463 6.815573 11.105590 6.150861 6.683295 44 H 8.043926 6.190500 6.756435 4.633807 3.130096 45 H 4.439358 8.714705 12.667048 7.041158 8.081387 46 H 4.898131 7.387208 10.111250 3.882055 5.891218 47 H 6.780328 10.858664 14.518048 8.493237 9.731071 48 H 7.108233 9.845342 12.366731 6.148165 8.025853 6 7 8 9 10 6 N 0.000000 7 N 5.130198 0.000000 8 N 6.979857 2.254800 0.000000 9 N 7.612526 10.697610 12.767527 0.000000 10 C 3.203324 2.980936 4.424069 10.334114 0.000000 11 C 2.491409 4.471366 5.864632 10.046105 1.558378 12 C 3.550888 2.430184 3.603346 10.352889 1.548996 13 C 4.652130 3.361865 4.203277 11.780112 1.536037 14 C 3.034509 5.407019 6.926102 10.127850 2.553808 15 C 1.297412 4.929555 6.487561 8.869534 2.546974 16 C 5.509437 4.205277 4.389360 12.885669 2.574316 17 C 5.475698 3.644495 4.510125 12.167481 2.548399 18 C 1.379280 6.026980 7.802354 6.864838 4.411135 19 C 6.842315 5.099505 4.859810 14.184071 3.864226 20 C 6.815213 4.634873 4.968097 13.523727 3.842647 21 C 6.048907 2.199934 1.323592 12.300410 3.533917 22 C 2.314152 6.502293 7.984875 7.766181 4.791644 23 C 7.380611 5.253432 5.111361 14.449555 4.328439 24 C 2.458194 6.738525 8.669350 5.389345 5.515867 25 C 6.440593 1.321886 1.355359 11.802390 4.085028 26 C 3.736010 7.974119 9.820884 4.831786 6.818724 27 C 2.841280 6.461539 8.565905 4.832362 5.546680 28 C 4.873809 8.820758 10.747257 3.509321 7.911942 29 C 4.223879 7.475235 9.609321 3.509806 6.840837 30 C 5.069603 8.599263 10.651683 2.595181 7.922389 31 C 6.470749 9.730206 11.798266 1.159990 9.243863 32 H 3.327940 4.961094 5.978715 10.940100 2.140779 33 H 2.963424 2.720347 4.198941 9.367599 2.164664 34 H 3.990526 3.305011 3.917095 10.997052 2.197728 35 H 2.808308 5.334499 7.110455 9.347009 2.829893 36 H 4.068558 5.512300 6.830500 11.091506 2.771282 37 H 3.275045 6.411620 7.883654 10.194434 3.500352 38 H 3.769284 1.992706 4.082587 9.652325 1.934924 39 H 5.246854 3.540251 4.826743 11.463735 2.713360 40 H 7.577843 5.922273 5.387355 15.027095 4.725781 41 H 7.554697 5.218437 5.569674 13.929756 4.711382 42 H 6.374793 3.227741 2.152806 12.896428 3.924954 43 H 3.356705 7.350413 8.732259 7.730810 5.807805 44 H 7.161864 2.101101 2.150378 12.001103 4.923961 45 H 4.090999 8.430790 10.130985 5.633760 7.125991 46 H 2.472334 5.646442 7.817286 5.650043 4.743971 47 H 5.836486 9.801811 11.668862 3.492021 8.899853 48 H 4.856298 7.559697 9.748042 3.492520 7.153803 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910869 3.075600 0.000000 15 C 1.507521 2.900490 3.870881 2.495282 0.000000 16 C 3.167046 3.088357 1.393887 3.838213 4.492066 17 C 3.566955 3.638555 1.394847 3.628175 4.912570 18 C 3.672774 4.411368 5.890097 4.293255 2.217667 19 C 4.447828 4.387818 2.448940 4.861250 5.831790 20 C 4.744532 4.798097 2.438510 4.689345 6.168512 21 C 4.829744 2.528403 3.456385 6.032857 5.413939 22 C 3.915464 4.550950 6.181933 4.770535 2.436321 23 C 5.075479 5.073379 2.792502 5.193767 6.529321 24 C 4.940980 5.523127 7.020982 5.352682 3.585935 25 C 5.612396 3.475132 4.082723 6.531260 6.171740 26 C 6.160035 6.702666 8.326468 6.588455 4.722506 27 C 5.225785 5.709723 7.008737 5.442082 4.126389 28 C 7.353888 7.816246 9.424184 7.674001 5.972474 29 C 6.587165 6.980060 8.277201 6.709955 5.511085 30 C 7.538243 7.937817 9.403594 7.727628 6.302779 31 C 8.918949 9.261428 10.705319 9.041629 7.719889 32 H 1.093373 2.820528 2.635024 2.149406 2.110281 33 H 2.842357 1.091646 3.462441 4.184079 2.624487 34 H 2.746386 1.088997 2.863279 4.224672 3.072184 35 H 2.167524 4.191355 3.541638 1.090540 2.755534 36 H 2.171110 4.245547 2.704475 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726295 38 H 3.224458 2.424209 2.713717 3.780614 3.754830 39 H 3.754471 3.880305 2.130390 3.633506 4.938753 40 H 5.160772 5.067975 3.424295 5.641888 6.474506 41 H 5.625565 5.706123 3.422494 5.392030 7.024176 42 H 4.987902 2.864176 3.752759 6.272076 5.568966 43 H 4.950324 5.421577 7.181497 5.813789 3.495962 44 H 6.467541 4.458241 4.880703 7.254565 7.021169 45 H 6.338571 6.920455 8.607298 6.861656 4.845982 46 H 4.582747 5.062493 6.147608 4.727581 3.726328 47 H 8.289235 8.742015 10.415484 8.629882 6.866071 48 H 7.054318 7.379540 8.512976 7.064506 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796657 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512034 4.146758 6.838806 4.231525 4.779853 22 C 6.655486 7.280582 1.367523 8.010893 8.550742 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900458 7.769714 1.475712 9.253983 9.142557 25 C 4.684213 4.172532 7.311529 5.295702 4.835372 26 C 9.124040 9.134251 2.510025 10.489319 10.501497 27 C 8.073576 7.529096 2.484006 9.380059 8.907231 28 C 10.313298 10.122987 3.780483 11.671273 11.503101 29 C 9.392344 8.694619 3.763632 10.680609 10.061104 30 C 10.434851 9.928081 4.269692 11.759585 11.305325 31 C 11.782575 11.147454 5.704860 13.092294 12.514236 32 H 2.751662 3.850940 4.310081 3.981704 4.821155 33 H 4.138221 4.472348 3.619470 5.461280 5.724322 34 H 2.923702 4.160189 4.698446 4.202708 5.157791 35 H 4.564614 3.834070 4.109976 5.586506 4.990254 36 H 3.376049 3.006294 5.356499 4.162990 3.855161 37 H 4.557572 4.631622 4.321693 5.526000 5.585393 38 H 3.997469 2.872514 4.912989 5.045492 4.186858 39 H 3.350781 1.082977 6.587300 3.865981 2.145394 40 H 2.151584 3.865424 8.647361 1.082440 3.409944 41 H 3.839248 2.163307 8.901993 3.399854 1.083114 42 H 3.413257 4.633357 7.090268 4.059847 5.146851 43 H 7.572763 8.317653 2.212348 8.917906 9.574973 44 H 5.568685 4.711568 8.037503 6.063694 5.265605 45 H 9.261988 9.535345 2.740330 10.627870 10.875430 46 H 7.296587 6.558269 2.673216 8.560910 7.928051 47 H 11.252680 11.158006 4.654811 12.618308 12.535835 48 H 9.717658 8.765325 4.630805 10.952079 10.099501 21 22 23 24 25 21 C 0.000000 22 C 6.887662 0.000000 23 C 4.793470 8.844205 0.000000 24 C 7.842675 2.537908 9.783347 0.000000 25 C 2.091263 7.716002 5.337626 8.015527 0.000000 26 C 8.968357 3.031608 11.090591 1.400527 9.218769 27 C 7.911481 3.763480 9.721501 1.400276 7.722512 28 C 9.998751 4.411699 12.189117 2.421695 10.037702 29 C 9.059214 4.946477 10.951839 2.422007 8.677694 30 C 10.040629 5.207962 12.127608 2.794165 9.793307 31 C 11.272593 6.619174 13.399300 4.229355 10.873847 32 H 4.832719 4.221127 4.846484 5.693969 5.970460 33 H 3.238988 3.841496 6.110583 4.617076 3.884518 34 H 2.644548 4.518952 5.146546 5.956947 4.136226 35 H 6.343382 4.880545 5.735462 4.918464 6.513521 36 H 6.019937 5.791780 4.337654 6.413281 6.495697 37 H 6.910568 4.657047 5.955719 5.393457 7.551914 38 H 3.704745 5.656222 5.087457 5.588553 3.184611 39 H 4.596155 7.261514 3.369174 7.389682 4.183263 40 H 4.721941 8.516107 2.161383 9.973620 6.026178 41 H 5.584364 9.420554 2.144243 9.811926 5.309302 42 H 1.080325 6.935347 4.875569 8.213263 3.150622 43 H 7.626671 1.079884 9.814448 2.942686 8.520580 44 H 3.135517 8.553136 5.900930 8.605647 1.080409 45 H 9.184097 2.744611 11.344264 2.162192 9.659279 46 H 7.221682 4.025469 8.807196 2.146568 6.913566 47 H 10.898913 5.074873 13.184653 3.404355 11.000263 48 H 9.326560 5.884769 11.093081 3.404982 8.707087 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803858 6.149267 8.073749 7.527734 8.391017 33 H 5.757256 4.827837 6.831830 6.066401 6.965066 34 H 7.023131 6.362142 8.230361 7.672209 8.516973 35 H 6.212274 4.762126 7.163618 5.942686 7.048663 36 H 7.669781 6.422927 8.738816 7.661593 8.736425 37 H 6.492526 5.654622 7.606959 6.901250 7.786398 38 H 6.948041 5.177577 7.789656 6.253883 7.489192 39 H 8.782720 6.971059 9.663705 8.043918 9.336459 40 H 11.150944 10.207262 12.381630 11.535069 12.558635 41 H 11.193667 9.449174 12.122517 10.524429 11.819341 42 H 9.270612 8.448092 10.383200 9.653445 10.557784 43 H 2.929509 4.299332 4.257943 5.300040 5.282922 44 H 9.812639 8.162095 10.524289 8.998168 10.153023 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279432 3.311503 0.000000 34 H 9.881266 2.593546 1.778255 0.000000 35 H 8.298010 3.058455 4.283614 4.731032 0.000000 36 H 10.024119 2.492618 4.743879 4.530639 1.775885 37 H 9.105299 2.474386 4.898078 4.856640 1.774421 38 H 8.656180 4.034877 2.572570 3.479095 3.481418 39 H 10.486864 4.306806 4.508516 4.617310 3.519988 40 H 13.918056 4.511799 6.141405 4.678096 6.462067 41 H 12.964697 5.797128 6.571479 6.157617 5.546164 42 H 11.837992 4.756418 3.632101 2.540626 6.742266 43 H 6.622843 5.156465 4.671876 5.293205 5.938647 44 H 11.138385 6.907503 4.774782 5.187891 7.120399 45 H 4.583639 6.828257 6.011996 7.076060 6.644553 46 H 4.597385 5.589712 4.282801 5.827155 3.960533 47 H 2.675785 8.947615 7.746429 9.088401 8.163701 48 H 2.675810 8.059888 6.517129 8.175263 6.187992 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979974 4.815645 0.000000 39 H 3.152193 4.691199 2.393734 0.000000 40 H 4.970886 6.179650 6.022946 4.948343 0.000000 41 H 4.520042 6.286690 4.733833 2.493973 4.298048 42 H 6.246019 7.042928 4.522104 5.254217 4.318628 43 H 6.830368 5.623666 6.644710 8.319351 9.355840 44 H 7.183408 8.308058 3.708464 4.557884 6.825086 45 H 7.949711 6.655194 7.500025 9.294448 11.201732 46 H 5.631404 5.100145 4.218982 5.944186 9.440418 47 H 9.706759 8.492928 8.835935 10.724549 13.291407 48 H 7.931991 7.348955 6.309250 8.009175 11.863821 41 42 43 44 45 41 H 0.000000 42 H 6.042075 0.000000 43 H 10.463759 7.606388 0.000000 44 H 5.539909 4.166540 9.360699 0.000000 45 H 11.637186 9.364447 2.295324 10.334875 0.000000 46 H 8.426030 7.827547 4.765936 7.323077 4.294904 47 H 13.175542 11.236761 4.714740 11.497102 2.454857 48 H 10.459993 10.014371 6.315969 8.904347 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833755 0.0627197 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9415352311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8994179633 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 1866. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2396 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1435 726. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000582 -0.000003351 -0.000002307 2 9 0.000000419 -0.000002217 -0.000000397 3 9 -0.000000342 0.000001997 0.000000464 4 8 -0.000000393 0.000001759 0.000000519 5 7 0.000000454 -0.000001127 0.000003636 6 7 -0.000000373 -0.000000451 -0.000001448 7 7 -0.000000300 0.000000473 0.000004014 8 7 0.000000065 -0.000000605 0.000005387 9 7 -0.000001030 0.000001692 -0.000000233 10 6 -0.000000133 0.000000330 0.000000253 11 6 0.000000082 -0.000000577 -0.000001864 12 6 0.000000192 -0.000001363 0.000001553 13 6 -0.000000000 0.000000706 0.000000245 14 6 -0.000000324 0.000001220 -0.000002970 15 6 0.000000604 -0.000001161 -0.000002072 16 6 0.000000114 -0.000000588 -0.000000067 17 6 -0.000000338 0.000002391 0.000000538 18 6 0.000000166 -0.000001553 -0.000001899 19 6 -0.000000027 -0.000000146 -0.000000116 20 6 -0.000000505 0.000002855 0.000000648 21 6 0.000000438 -0.000002017 0.000004239 22 6 0.000000490 -0.000003277 -0.000001940 23 6 -0.000000225 0.000001551 0.000000537 24 6 0.000000096 -0.000000764 -0.000001581 25 6 0.000000229 0.000000946 0.000005472 26 6 0.000000298 -0.000001861 -0.000001933 27 6 -0.000000239 0.000000923 -0.000000749 28 6 0.000000192 -0.000001078 -0.000001690 29 6 -0.000000306 0.000001602 -0.000000642 30 6 -0.000000092 0.000000632 -0.000001048 31 6 0.000000528 0.000001599 -0.000001123 32 1 0.000000192 -0.000001332 -0.000002130 33 1 0.000000305 -0.000001586 0.000001583 34 1 0.000000500 -0.000002472 0.000001098 35 1 -0.000000422 0.000002171 -0.000002723 36 1 -0.000000390 0.000001742 -0.000003038 37 1 -0.000000210 0.000000711 -0.000004408 38 1 -0.000000234 0.000001669 0.000001905 39 1 -0.000000594 0.000003398 0.000000806 40 1 0.000000208 -0.000001167 -0.000000205 41 1 -0.000000713 0.000004214 0.000000927 42 1 0.000000588 -0.000002869 0.000003731 43 1 0.000000701 -0.000004332 -0.000002303 44 1 -0.000000154 0.000001654 0.000006521 45 1 0.000000467 -0.000003013 -0.000002608 46 1 -0.000000315 0.000001604 -0.000000472 47 1 0.000000259 -0.000001791 -0.000002104 48 1 -0.000000507 0.000002860 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006521 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 0.000000789 RMS 0.000000092 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 123 124 125 127 159 DE= -6.37D-12 DEPred=-2.04D-11 R= 3.13D-01 Trust test= 3.13D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00299 0.00358 0.00485 0.00503 0.00568 Eigenvalues --- 0.00798 0.00987 0.01202 0.01477 0.01503 Eigenvalues --- 0.01706 0.01854 0.01919 0.02077 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02222 0.02227 0.02245 0.02254 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02477 Eigenvalues --- 0.02515 0.02600 0.02785 0.03653 0.03967 Eigenvalues --- 0.05020 0.05162 0.05309 0.05513 0.05618 Eigenvalues --- 0.05698 0.05985 0.06391 0.06538 0.06932 Eigenvalues --- 0.08089 0.08329 0.08431 0.09327 0.12304 Eigenvalues --- 0.14635 0.15155 0.15507 0.15904 0.15975 Eigenvalues --- 0.15995 0.16002 0.16007 0.16009 0.16012 Eigenvalues --- 0.16042 0.16110 0.16181 0.16476 0.16920 Eigenvalues --- 0.17341 0.19476 0.21799 0.22132 0.22249 Eigenvalues --- 0.22861 0.23165 0.23285 0.24066 0.24096 Eigenvalues --- 0.24681 0.24757 0.24896 0.24968 0.25074 Eigenvalues --- 0.25561 0.25887 0.26340 0.26978 0.27637 Eigenvalues --- 0.28781 0.29471 0.30043 0.31426 0.31827 Eigenvalues --- 0.32721 0.33303 0.33748 0.34508 0.34525 Eigenvalues --- 0.34598 0.34691 0.34876 0.35004 0.35213 Eigenvalues --- 0.35471 0.35492 0.35578 0.35616 0.35668 Eigenvalues --- 0.35744 0.35793 0.36062 0.36072 0.36573 Eigenvalues --- 0.37079 0.40683 0.41656 0.42356 0.42694 Eigenvalues --- 0.42973 0.43716 0.44335 0.46087 0.46585 Eigenvalues --- 0.46748 0.46984 0.47636 0.47870 0.48007 Eigenvalues --- 0.48306 0.49289 0.50030 0.50517 0.52255 Eigenvalues --- 0.52555 0.53730 0.55692 0.56532 0.61338 Eigenvalues --- 0.63942 0.66756 1.32393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-8.77341866D-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= 2.99235762D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003728 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 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2.61910 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.318857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763095 -1.701409 2.596214 2 9 0 -3.549698 -0.999445 1.766628 3 9 0 -6.991871 -0.956879 -1.398883 4 8 0 -0.814830 0.236337 -1.265756 5 7 0 -2.119058 2.019092 0.700595 6 7 0 1.555738 -1.052738 0.249912 7 7 0 -1.848852 2.725711 -0.421694 8 7 0 -3.658650 3.572106 0.623471 9 7 0 8.633010 0.990608 -1.670378 10 6 0 -1.514117 -0.222434 -0.134663 11 6 0 -0.878726 -1.580937 0.288765 12 6 0 -1.367051 0.817484 1.003903 13 6 0 -2.998750 -0.433055 -0.467700 14 6 0 -0.818894 -2.561906 -0.886638 15 6 0 0.489463 -1.408487 0.897813 16 6 0 -3.943046 -0.805915 0.487393 17 6 0 -3.470897 -0.247724 -1.767057 18 6 0 2.658965 -0.984285 1.074907 19 6 0 -5.286149 -0.988216 0.208252 20 6 0 -4.810062 -0.420026 -2.100278 21 6 0 -3.203645 2.529731 1.300466 22 6 0 2.417499 -1.300404 2.383296 23 6 0 -5.695411 -0.787367 -1.100593 24 6 0 3.954003 -0.573948 0.498516 25 6 0 -2.799193 3.644534 -0.422037 26 6 0 5.152193 -0.726450 1.207430 27 6 0 3.990402 -0.017015 -0.785725 28 6 0 6.357601 -0.323688 0.655665 29 6 0 5.190418 0.387247 -1.349051 30 6 0 6.379638 0.236290 -0.627170 31 6 0 7.625821 0.653178 -1.204235 32 1 0 -1.530256 -1.997721 1.061593 33 1 0 -0.312881 1.081546 1.107285 34 1 0 -1.734997 0.429369 1.952531 35 1 0 -0.160210 -2.178878 -1.666832 36 1 0 -1.815021 -2.714667 -1.308646 37 1 0 -0.436364 -3.527137 -0.546784 38 1 0 -1.012601 1.183166 -1.366208 39 1 0 -2.758061 0.032930 -2.532521 40 1 0 -5.983067 -1.274509 0.985437 41 1 0 -5.163971 -0.273723 -3.113431 42 1 0 -3.612973 2.120612 2.212702 43 1 0 3.102399 -1.307200 3.218171 44 1 0 -2.866854 4.390501 -1.200650 45 1 0 5.152722 -1.174069 2.194984 46 1 0 3.064103 0.097036 -1.336045 47 1 0 7.280621 -0.446552 1.210565 48 1 0 5.210065 0.820123 -2.342747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447600 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599949 4.266381 6.292640 0.000000 5 N 5.073688 3.506383 6.083462 2.957323 0.000000 6 N 2.560116 5.326231 8.705707 3.094925 4.810756 7 N 5.960657 4.643104 6.400547 2.824646 1.353460 8 N 7.159155 4.713572 5.975951 4.773243 2.188183 9 N 9.348065 12.813730 15.748121 9.486534 11.058311 10 C 3.851072 2.891754 5.669519 1.406714 2.467397 11 C 2.834504 3.107459 6.372452 2.392301 3.829913 12 C 3.663031 2.940565 6.368700 2.407079 1.449611 13 C 5.014755 2.369928 4.133582 2.419605 2.855135 14 C 3.920894 4.115628 6.398761 2.823812 5.019490 15 C 1.745063 4.151743 7.838949 3.014575 4.311795 16 C 5.234195 1.352264 3.588337 3.734375 3.369430 17 C 6.251242 3.613616 3.610499 2.745962 3.613202 18 C 2.534357 6.247095 9.962882 4.363012 5.655960 19 C 6.542504 2.333222 2.343790 4.864660 4.395085 20 C 7.399937 4.108187 2.353817 4.133898 4.586468 21 C 5.942772 3.576610 5.813225 4.189462 1.340495 22 C 1.715573 6.006520 10.146877 5.111273 5.867783 23 C 7.497610 3.587480 1.341089 4.989520 4.889866 24 C 3.981633 7.621986 11.115705 5.148882 6.606569 25 C 7.097805 5.188453 6.301252 4.033033 2.089245 26 C 4.705682 8.724112 12.422731 6.530619 7.788836 27 C 4.968924 8.020771 11.039457 4.835791 6.609113 28 C 6.079666 9.992269 13.521482 7.446426 8.794565 29 C 6.287192 9.381897 12.256317 6.007721 7.764818 30 C 6.759470 10.288295 13.446800 7.222754 8.784599 31 C 8.190514 11.681157 14.707382 8.451162 10.022812 32 H 2.775306 2.360460 6.080011 3.304453 4.075757 33 H 3.334588 3.904131 7.419229 2.568590 2.075250 34 H 3.345893 2.317155 6.386578 3.352811 2.059628 35 H 4.387942 4.966723 6.945262 2.534296 5.202379 36 H 4.787621 3.925354 5.467882 3.116191 5.151501 37 H 3.827587 4.629682 7.092741 3.850182 5.928581 38 H 5.212932 4.584246 6.350789 0.972465 2.488914 39 H 6.458359 4.491678 4.493329 2.328564 3.847883 40 H 6.948925 2.570449 2.608363 5.836197 5.085225 41 H 8.352751 5.191101 2.597613 4.752798 5.392151 42 H 5.822791 3.152418 5.825070 4.845593 2.128041 43 H 2.452463 6.815576 11.105593 6.150837 6.683264 44 H 8.043884 6.190519 6.756443 4.633802 3.130098 45 H 4.439358 8.714706 12.667051 7.041140 8.081352 46 H 4.898132 7.387232 10.111245 3.882070 5.891294 47 H 6.780327 10.858669 14.518047 8.493223 9.731055 48 H 7.108235 9.845366 12.366723 6.148177 8.025926 6 7 8 9 10 6 N 0.000000 7 N 5.130201 0.000000 8 N 6.979869 2.254800 0.000000 9 N 7.612526 10.697627 12.767567 0.000000 10 C 3.203329 2.980938 4.424062 10.334122 0.000000 11 C 2.491409 4.471366 5.864628 10.046104 1.558379 12 C 3.550905 2.430183 3.603346 10.352920 1.548996 13 C 4.652133 3.361872 4.203265 11.780114 1.536037 14 C 3.034504 5.407021 6.926092 10.127838 2.553807 15 C 1.297411 4.929545 6.487558 8.869533 2.546972 16 C 5.509441 4.205291 4.389359 12.885676 2.574315 17 C 5.475698 3.644495 4.510097 12.167472 2.548399 18 C 1.379280 6.026965 7.802356 6.864839 4.411133 19 C 6.842318 5.099519 4.859805 14.184074 3.864225 20 C 6.815213 4.634875 4.968066 13.523716 3.842647 21 C 6.048924 2.199934 1.323593 12.300456 3.533909 22 C 2.314152 6.502256 7.984856 7.766183 4.791633 23 C 7.380612 5.253440 5.111341 14.449550 4.328439 24 C 2.458194 6.738521 8.669363 5.389345 5.515869 25 C 6.440597 1.321886 1.355359 11.802412 4.085026 26 C 3.736013 7.974089 9.820873 4.831786 6.818720 27 C 2.841277 6.461575 8.565957 4.832362 5.546694 28 C 4.873811 8.820737 10.747256 3.509322 7.911941 29 C 4.223877 7.475274 9.609379 3.509806 6.840851 30 C 5.069603 8.599273 10.651713 2.595181 7.922397 31 C 6.470750 9.730221 11.798303 1.159990 9.243872 32 H 3.327939 4.961094 5.978711 10.940098 2.140779 33 H 2.963443 2.720342 4.198944 9.367638 2.164664 34 H 3.990550 3.305011 3.917096 10.997091 2.197729 35 H 2.808305 5.334499 7.110443 9.346998 2.829891 36 H 4.068554 5.512308 6.830488 11.091495 2.771283 37 H 3.275033 6.411621 7.883647 10.194411 3.500352 38 H 3.769280 1.992704 4.082577 9.652326 1.934924 39 H 5.246853 3.540243 4.826709 11.463722 2.713361 40 H 7.577847 5.922290 5.387358 15.027103 4.725780 41 H 7.554696 5.218435 5.569635 13.929738 4.711382 42 H 6.374815 3.227741 2.152807 12.896485 3.924944 43 H 3.356706 7.350366 8.732232 7.730814 5.807791 44 H 7.161864 2.101101 2.150378 12.001116 4.923961 45 H 4.091005 8.430737 10.130948 5.633760 7.125982 46 H 2.472327 5.646512 7.817366 5.650042 4.743994 47 H 5.836489 9.801776 11.668845 3.492022 8.899848 48 H 4.856294 7.559763 9.748126 3.492520 7.153823 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900490 3.870882 2.495284 0.000000 16 C 3.167044 3.088358 1.393887 3.838201 4.492068 17 C 3.566961 3.638551 1.394847 3.628181 4.912572 18 C 3.672774 4.411373 5.890096 4.293256 2.217667 19 C 4.447828 4.387817 2.448940 4.861239 5.831794 20 C 4.744538 4.798092 2.438510 4.689349 6.168515 21 C 4.829739 2.528403 3.456370 6.032846 5.413939 22 C 3.915464 4.550933 6.181927 4.770545 2.436321 23 C 5.075482 5.073376 2.792502 5.193763 6.529325 24 C 4.940980 5.523143 7.020983 5.352679 3.585935 25 C 5.612395 3.475132 4.082724 6.531258 6.171732 26 C 6.160039 6.702663 8.326465 6.588467 4.722508 27 C 5.225781 5.709768 7.008743 5.442057 4.126387 28 C 7.353891 7.816251 9.424182 7.674008 5.972475 29 C 6.587161 6.980106 8.277207 6.709930 5.511083 30 C 7.538242 7.937845 9.403596 7.727619 6.302779 31 C 8.918949 9.261459 10.705322 9.041618 7.719889 32 H 1.093373 2.820521 2.635032 2.149406 2.110281 33 H 2.842353 1.091646 3.462439 4.184080 2.624481 34 H 2.746388 1.088997 2.863279 4.224671 3.072192 35 H 2.167523 4.191357 3.541628 1.090540 2.755537 36 H 2.171109 4.245545 2.704471 1.092564 3.447495 37 H 2.163682 4.706011 4.018137 1.092475 2.726297 38 H 3.224457 2.424208 2.713720 3.780618 3.754818 39 H 3.754480 3.880300 2.130390 3.633521 4.938754 40 H 5.160770 5.067976 3.424295 5.641873 6.474510 41 H 5.625573 5.706117 3.422494 5.392039 7.024179 42 H 4.987896 2.864176 3.752737 6.272062 5.568972 43 H 4.950324 5.421554 7.181490 5.813801 3.495962 44 H 6.467541 4.458241 4.880707 7.254565 7.021159 45 H 6.338579 6.920433 8.607293 6.861683 4.845987 46 H 4.582739 5.062560 6.147618 4.727537 3.726324 47 H 8.289239 8.742009 10.415480 8.629898 6.866073 48 H 7.054312 7.379602 8.512984 7.064469 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630500 6.796653 0.000000 19 C 1.383863 2.783039 7.992242 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512028 4.146730 6.838814 4.231513 4.779822 22 C 6.655486 7.280575 1.367523 8.010897 8.550739 23 C 2.364915 2.384082 8.635228 1.385969 1.384973 24 C 7.900463 7.769709 1.475712 9.253987 9.142552 25 C 4.684225 4.172521 7.311517 5.295714 4.835363 26 C 9.124042 9.134245 2.510026 10.489321 10.501493 27 C 8.073586 7.529092 2.484006 9.380064 8.907224 28 C 10.313301 10.122980 3.780484 11.671276 11.503095 29 C 9.392354 8.694613 3.763632 10.680615 10.061095 30 C 10.434858 9.928075 4.269693 11.759589 11.305317 31 C 11.782583 11.147446 5.704861 13.092298 12.514226 32 H 2.751665 3.850953 4.310081 3.981711 4.821170 33 H 4.138221 4.472344 3.619472 5.461279 5.724318 34 H 2.923703 4.160185 4.698461 4.202706 5.157786 35 H 4.564599 3.834065 4.109979 5.586489 4.990247 36 H 3.376030 3.006306 5.356501 4.162972 3.855169 37 H 4.557564 4.631632 4.321693 5.525995 5.585403 38 H 3.997473 2.872516 4.912971 5.045497 4.186860 39 H 3.350781 1.082977 6.587293 3.865981 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409944 41 H 3.839248 2.163307 8.901988 3.399854 1.083114 42 H 3.413239 4.633322 7.090287 4.059821 5.146810 43 H 7.572762 8.317644 2.212349 8.917909 9.574968 44 H 5.568700 4.711562 8.037485 6.063711 5.265602 45 H 9.261987 9.535339 2.740331 10.627872 10.875428 46 H 7.296600 6.558266 2.673215 8.560918 7.928044 47 H 11.252681 11.157998 4.654811 12.618310 12.535829 48 H 9.717671 8.765319 4.630805 10.952086 10.099491 21 22 23 24 25 21 C 0.000000 22 C 6.887649 0.000000 23 C 4.793446 8.844206 0.000000 24 C 7.842695 2.537909 9.783347 0.000000 25 C 2.091263 7.715969 5.337627 8.015526 0.000000 26 C 8.968356 3.031606 11.090590 1.400527 9.218742 27 C 7.911537 3.763483 9.721499 1.400276 7.722551 28 C 9.998759 4.411699 12.189115 2.421695 10.037683 29 C 9.059275 4.946480 10.951836 2.422008 8.677738 30 C 10.040666 5.207964 12.127605 2.794166 9.793321 31 C 11.272636 6.619176 13.399296 4.229356 10.873866 32 H 4.832713 4.221128 4.846495 5.693969 5.970460 33 H 3.238993 3.841467 6.110580 4.617094 3.884517 34 H 2.644549 4.518948 5.146542 5.956972 4.136227 35 H 6.343371 4.880557 5.735449 4.918463 6.513515 36 H 6.019922 5.791788 4.337648 6.413279 6.495699 37 H 6.910560 4.657063 5.955721 5.393449 7.551913 38 H 3.704736 5.656190 5.087461 5.588541 3.184604 39 H 4.596124 7.261505 3.369174 7.389674 4.183243 40 H 4.721936 8.516113 2.161382 9.973627 6.026195 41 H 5.584328 9.420550 2.144243 9.811918 5.309286 42 H 1.080325 6.935347 4.875532 8.213295 3.150623 43 H 7.626652 1.079884 9.814449 2.942687 8.520538 44 H 3.135518 8.553096 5.900938 8.605638 1.080409 45 H 9.184072 2.744607 11.344265 2.162193 9.659228 46 H 7.221763 4.025473 8.807195 2.146568 6.913637 47 H 10.898907 5.074872 13.184650 3.404355 11.000228 48 H 9.326643 5.884772 11.093077 3.404982 8.707160 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149264 8.073751 7.527731 8.391016 33 H 5.757249 4.827894 6.831835 6.066460 6.965099 34 H 7.023138 6.362192 8.230376 7.672260 8.517009 35 H 6.212290 4.762098 7.163629 5.942660 7.048656 36 H 7.669793 6.422905 8.738824 7.661572 8.736418 37 H 6.492540 5.654582 7.606965 6.901210 7.786381 38 H 6.948016 5.177589 7.789637 6.253896 7.489189 39 H 8.782711 6.971050 9.663694 8.043908 9.336448 40 H 11.150949 10.207271 12.381635 11.535078 12.558642 41 H 11.193661 9.449161 12.122508 10.524413 11.819328 42 H 9.270624 8.448155 10.383222 9.653514 10.557832 43 H 2.929506 4.299338 4.257942 5.300046 5.282925 44 H 9.812602 8.162127 10.524260 8.998205 10.153028 45 H 1.084263 3.402115 2.131756 3.872894 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279470 3.311491 0.000000 34 H 9.881305 2.593540 1.778255 0.000000 35 H 8.298001 3.058455 4.283620 4.731035 0.000000 36 H 10.024111 2.492617 4.743879 4.530634 1.775885 37 H 9.105279 2.474388 4.898077 4.856641 1.774421 38 H 8.656181 4.034876 2.572567 3.479094 3.481420 39 H 10.486852 4.306821 4.508513 4.617306 3.519992 40 H 13.918064 4.511802 6.141405 4.678095 6.462049 41 H 12.964681 5.797144 6.571474 6.157611 5.546160 42 H 11.838046 4.756409 3.632109 2.540628 6.742253 43 H 6.622848 5.156466 4.671840 5.293195 5.938661 44 H 11.138395 6.907504 4.774780 5.187892 7.120393 45 H 4.583639 6.828263 6.011964 7.076049 6.644585 46 H 4.597385 5.589705 4.282889 5.827223 3.960480 47 H 2.675786 8.947619 7.746420 9.088406 8.163721 48 H 2.675810 8.059882 6.517207 8.175328 6.187950 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979987 4.815647 0.000000 39 H 3.152219 4.691216 2.393733 0.000000 40 H 4.970863 6.179640 6.022951 4.948343 0.000000 41 H 4.520058 6.286704 4.733834 2.493972 4.298048 42 H 6.245995 7.042917 4.522095 5.254183 4.318608 43 H 6.830378 5.623686 6.644673 8.319339 9.355847 44 H 7.183414 8.308057 3.708459 4.557866 6.825108 45 H 7.949737 6.655231 7.499990 9.294441 11.201736 46 H 5.631365 5.100081 4.219016 5.944178 9.440429 47 H 9.706775 8.492946 8.835908 10.724539 13.291412 48 H 7.931957 7.348898 6.309279 8.009164 11.863831 41 42 43 44 45 41 H 0.000000 42 H 6.042030 0.000000 43 H 10.463753 7.606384 0.000000 44 H 5.539898 4.166541 9.360649 0.000000 45 H 11.637184 9.364435 2.295313 10.334814 0.000000 46 H 8.426017 7.827631 4.765944 7.323143 4.294904 47 H 13.175533 11.236770 4.714736 11.497056 2.454856 48 H 10.459975 10.014459 6.315977 8.904415 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9421119936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8999946908 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.33D-15 for 940. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3167 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 940. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2799 2461. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000532 -0.000003570 -0.000002276 2 9 0.000000353 -0.000002291 -0.000000378 3 9 -0.000000342 0.000001997 0.000000446 4 8 -0.000000169 0.000001554 0.000000694 5 7 0.000000016 -0.000000680 0.000002932 6 7 0.000000377 -0.000000366 -0.000001776 7 7 0.000000236 0.000000671 0.000004243 8 7 0.000000421 -0.000000872 0.000005877 9 7 0.000000269 0.000002127 -0.000000836 10 6 0.000000061 0.000000061 0.000000102 11 6 -0.000000008 -0.000000229 -0.000001657 12 6 0.000000318 -0.000001269 0.000001455 13 6 -0.000000211 0.000000617 0.000000238 14 6 -0.000000215 0.000001102 -0.000003133 15 6 -0.000000204 -0.000001264 -0.000001656 16 6 0.000000095 -0.000000537 -0.000000035 17 6 -0.000000462 0.000002374 0.000000620 18 6 0.000000288 -0.000001486 -0.000001680 19 6 0.000000064 -0.000000175 0.000000141 20 6 -0.000000458 0.000002863 0.000000675 21 6 0.000000322 -0.000001362 0.000004106 22 6 0.000000533 -0.000003187 -0.000002313 23 6 -0.000000290 0.000001581 0.000000262 24 6 0.000000113 -0.000000828 -0.000001505 25 6 -0.000000177 0.000000291 0.000005566 26 6 0.000000237 -0.000001672 -0.000002080 27 6 -0.000000111 0.000000853 -0.000000868 28 6 0.000000117 -0.000001058 -0.000001834 29 6 -0.000000264 0.000001594 -0.000000483 30 6 -0.000000160 0.000000593 -0.000001003 31 6 -0.000000951 0.000001105 -0.000000440 32 1 0.000000197 -0.000001436 -0.000002182 33 1 0.000000278 -0.000001384 0.000001632 34 1 0.000000437 -0.000002617 0.000001056 35 1 -0.000000443 0.000002149 -0.000002696 36 1 -0.000000344 0.000001730 -0.000003032 37 1 -0.000000217 0.000000683 -0.000004423 38 1 -0.000000297 0.000001899 0.000001897 39 1 -0.000000546 0.000003345 0.000000779 40 1 0.000000191 -0.000001158 -0.000000178 41 1 -0.000000706 0.000004185 0.000000944 42 1 0.000000558 -0.000002817 0.000003724 43 1 0.000000712 -0.000004361 -0.000002309 44 1 -0.000000137 0.000001601 0.000006552 45 1 0.000000486 -0.000003100 -0.000002595 46 1 -0.000000278 0.000001666 -0.000000439 47 1 0.000000281 -0.000001854 -0.000002154 48 1 -0.000000501 0.000002932 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006552 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 0.000000708 RMS 0.000000081 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 123 124 125 127 160 DE= -1.14D-11 DEPred=-2.32D-11 R= 4.90D-01 Trust test= 4.90D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00279 0.00337 0.00490 0.00503 0.00571 Eigenvalues --- 0.00803 0.00994 0.01204 0.01492 0.01504 Eigenvalues --- 0.01707 0.01855 0.01925 0.02078 0.02102 Eigenvalues --- 0.02151 0.02165 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02220 0.02227 0.02247 0.02254 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02477 Eigenvalues --- 0.02515 0.02610 0.02788 0.03653 0.03969 Eigenvalues --- 0.05023 0.05165 0.05301 0.05512 0.05618 Eigenvalues --- 0.05698 0.05990 0.06404 0.06538 0.06927 Eigenvalues --- 0.08092 0.08335 0.08431 0.09328 0.12309 Eigenvalues --- 0.14636 0.15154 0.15512 0.15904 0.15974 Eigenvalues --- 0.15995 0.16002 0.16007 0.16009 0.16012 Eigenvalues --- 0.16042 0.16110 0.16179 0.16475 0.16909 Eigenvalues --- 0.17337 0.19479 0.21770 0.22124 0.22245 Eigenvalues --- 0.22861 0.23171 0.23283 0.24065 0.24097 Eigenvalues --- 0.24691 0.24768 0.24897 0.24970 0.25073 Eigenvalues --- 0.25561 0.25887 0.26342 0.26979 0.27639 Eigenvalues --- 0.28781 0.29471 0.30046 0.31435 0.31822 Eigenvalues --- 0.32722 0.33303 0.33746 0.34508 0.34525 Eigenvalues --- 0.34598 0.34691 0.34876 0.35004 0.35211 Eigenvalues --- 0.35472 0.35492 0.35579 0.35616 0.35668 Eigenvalues --- 0.35744 0.35793 0.36061 0.36073 0.36571 Eigenvalues --- 0.37081 0.40681 0.41659 0.42369 0.42699 Eigenvalues --- 0.42974 0.43716 0.44336 0.46087 0.46603 Eigenvalues --- 0.46745 0.46980 0.47638 0.47872 0.48013 Eigenvalues --- 0.48304 0.49288 0.50038 0.50508 0.52253 Eigenvalues --- 0.52557 0.53727 0.55696 0.56532 0.61345 Eigenvalues --- 0.63936 0.66611 1.32327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-7.03343515D-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= 2.79102918D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003703 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 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-0.00000 0.00000 0.00000 0.00000 0.00933 D104 -3.11917 0.00000 0.00000 0.00000 0.00000 -3.11917 D105 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D106 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13695 0.00000 0.00000 0.00000 0.00000 3.13695 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 3.12347 -0.00000 0.00000 -0.00000 -0.00000 3.12347 D112 -0.01142 -0.00000 0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 -0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 -0.00000 0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.994956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763097 -1.701447 2.596207 2 9 0 -3.549691 -0.999407 1.766642 3 9 0 -6.991879 -0.956886 -1.398854 4 8 0 -0.814835 0.236321 -1.265777 5 7 0 -2.119046 2.019099 0.700568 6 7 0 1.555734 -1.052733 0.249914 7 7 0 -1.848857 2.725703 -0.421735 8 7 0 -3.658628 3.572124 0.623457 9 7 0 8.633003 0.990648 -1.670349 10 6 0 -1.514116 -0.222436 -0.134674 11 6 0 -0.878729 -1.580938 0.288763 12 6 0 -1.367038 0.817492 1.003880 13 6 0 -2.998753 -0.433057 -0.467698 14 6 0 -0.818897 -2.561915 -0.886635 15 6 0 0.489460 -1.408493 0.897812 16 6 0 -3.943045 -0.805898 0.487406 17 6 0 -3.470905 -0.247748 -1.767056 18 6 0 2.658963 -0.984297 1.074908 19 6 0 -5.286149 -0.988199 0.208274 20 6 0 -4.810072 -0.420053 -2.100268 21 6 0 -3.203616 2.529755 1.300456 22 6 0 2.417500 -1.300441 2.383291 23 6 0 -5.695417 -0.787373 -1.100573 24 6 0 3.954000 -0.573949 0.498521 25 6 0 -2.799193 3.644530 -0.422070 26 6 0 5.152195 -0.726499 1.207416 27 6 0 3.990392 -0.016959 -0.785695 28 6 0 6.357602 -0.323727 0.655657 29 6 0 5.190407 0.387316 -1.349014 30 6 0 6.379633 0.236310 -0.627152 31 6 0 7.625815 0.653209 -1.204211 32 1 0 -1.530262 -1.997717 1.061592 33 1 0 -0.312867 1.081555 1.107250 34 1 0 -1.734976 0.429386 1.952515 35 1 0 -0.160207 -2.178895 -1.666828 36 1 0 -1.815023 -2.714674 -1.308647 37 1 0 -0.436373 -3.527146 -0.546773 38 1 0 -1.012609 1.183148 -1.366240 39 1 0 -2.758070 0.032888 -2.532529 40 1 0 -5.983065 -1.274476 0.985468 41 1 0 -5.163985 -0.273768 -3.113423 42 1 0 -3.612928 2.120650 2.212706 43 1 0 3.102403 -1.307251 3.218163 44 1 0 -2.866866 4.390488 -1.200691 45 1 0 5.152728 -1.174165 2.194949 46 1 0 3.064088 0.097129 -1.335999 47 1 0 7.280627 -0.446629 1.210541 48 1 0 5.210049 0.820237 -2.342690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599971 4.266383 6.292640 0.000000 5 N 5.073723 3.506371 6.083466 2.957326 0.000000 6 N 2.560116 5.326225 8.705706 3.094927 4.810744 7 N 5.960699 4.643089 6.400538 2.824647 1.353460 8 N 7.159186 4.713559 5.975972 4.773253 2.188183 9 N 9.348064 12.813714 15.748128 9.486535 11.058279 10 C 3.851089 2.891756 5.669519 1.406714 2.467398 11 C 2.834504 3.107466 6.372448 2.392301 3.829914 12 C 3.663064 2.940562 6.368703 2.407079 1.449612 13 C 5.014762 2.369929 4.133583 2.419606 2.855136 14 C 3.920879 4.115646 6.398765 2.823808 5.019491 15 C 1.745062 4.151741 7.838945 3.014584 4.311798 16 C 5.234197 1.352264 3.588337 3.734376 3.369424 17 C 6.251246 3.613616 3.610499 2.745963 3.613211 18 C 2.534357 6.247088 9.962881 4.363025 5.655961 19 C 6.542501 2.333222 2.343790 4.864661 4.395081 20 C 7.399936 4.108187 2.353817 4.133899 4.586477 21 C 5.942798 3.576602 5.813250 4.189471 1.340496 22 C 1.715573 6.006517 10.146875 5.111294 5.867807 23 C 7.497607 3.587481 1.341089 4.989521 4.889869 24 C 3.981632 7.621975 11.115706 5.148890 6.606558 25 C 7.097843 5.188435 6.301250 4.033040 2.089244 26 C 4.705682 8.724106 12.422731 6.530632 7.788848 27 C 4.968923 8.020753 11.039461 4.835787 6.609065 28 C 6.079666 9.992261 13.521484 7.446436 8.794567 29 C 6.287191 9.381877 12.256323 6.007716 7.764767 30 C 6.759469 10.288280 13.446805 7.222756 8.784573 31 C 8.190512 11.681140 14.707388 8.451163 10.022782 32 H 2.775304 2.360468 6.079998 3.304452 4.075760 33 H 3.334635 3.904130 7.419232 2.568589 2.075250 34 H 3.345917 2.317151 6.386583 3.352810 2.059629 35 H 4.387928 4.966739 6.945275 2.534294 5.202381 36 H 4.787610 3.925380 5.467887 3.116181 5.151503 37 H 3.827562 4.629697 7.092738 3.850180 5.928582 38 H 5.212965 4.584242 6.350785 0.972465 2.488918 39 H 6.458364 4.491678 4.493329 2.328564 3.847896 40 H 6.948919 2.570448 2.608363 5.836198 5.085219 41 H 8.352750 5.191101 2.597613 4.752798 5.392163 42 H 5.822808 3.152417 5.825109 4.845603 2.128041 43 H 2.452463 6.815573 11.105590 6.150861 6.683295 44 H 8.043925 6.190500 6.756434 4.633807 3.130096 45 H 4.439358 8.714705 12.667048 7.041158 8.081387 46 H 4.898131 7.387208 10.111250 3.882055 5.891219 47 H 6.780328 10.858664 14.518048 8.493237 9.731071 48 H 7.108233 9.845342 12.366731 6.148165 8.025854 6 7 8 9 10 6 N 0.000000 7 N 5.130198 0.000000 8 N 6.979857 2.254800 0.000000 9 N 7.612526 10.697610 12.767528 0.000000 10 C 3.203324 2.980936 4.424069 10.334114 0.000000 11 C 2.491409 4.471366 5.864632 10.046105 1.558378 12 C 3.550888 2.430184 3.603346 10.352889 1.548996 13 C 4.652130 3.361865 4.203276 11.780112 1.536037 14 C 3.034509 5.407019 6.926102 10.127850 2.553808 15 C 1.297412 4.929554 6.487561 8.869534 2.546974 16 C 5.509437 4.205278 4.389360 12.885669 2.574316 17 C 5.475698 3.644495 4.510124 12.167481 2.548399 18 C 1.379280 6.026979 7.802354 6.864838 4.411135 19 C 6.842315 5.099505 4.859810 14.184071 3.864226 20 C 6.815213 4.634873 4.968097 13.523727 3.842647 21 C 6.048907 2.199934 1.323592 12.300411 3.533917 22 C 2.314152 6.502293 7.984875 7.766181 4.791644 23 C 7.380611 5.253432 5.111360 14.449555 4.328439 24 C 2.458194 6.738525 8.669350 5.389345 5.515867 25 C 6.440593 1.321886 1.355359 11.802390 4.085028 26 C 3.736010 7.974118 9.820884 4.831786 6.818724 27 C 2.841280 6.461540 8.565905 4.832362 5.546680 28 C 4.873809 8.820758 10.747258 3.509321 7.911942 29 C 4.223879 7.475235 9.609322 3.509806 6.840837 30 C 5.069603 8.599263 10.651683 2.595181 7.922389 31 C 6.470749 9.730207 11.798266 1.159990 9.243863 32 H 3.327940 4.961094 5.978715 10.940100 2.140779 33 H 2.963424 2.720347 4.198941 9.367599 2.164664 34 H 3.990527 3.305011 3.917095 10.997052 2.197728 35 H 2.808308 5.334499 7.110455 9.347009 2.829893 36 H 4.068558 5.512300 6.830500 11.091505 2.771282 37 H 3.275045 6.411620 7.883654 10.194433 3.500352 38 H 3.769284 1.992706 4.082587 9.652325 1.934924 39 H 5.246854 3.540250 4.826743 11.463735 2.713360 40 H 7.577843 5.922273 5.387355 15.027095 4.725781 41 H 7.554697 5.218437 5.569674 13.929756 4.711382 42 H 6.374793 3.227741 2.152806 12.896428 3.924954 43 H 3.356705 7.350412 8.732259 7.730810 5.807805 44 H 7.161864 2.101101 2.150378 12.001103 4.923961 45 H 4.090999 8.430789 10.130984 5.633760 7.125991 46 H 2.472334 5.646443 7.817287 5.650043 4.743971 47 H 5.836486 9.801811 11.668862 3.492021 8.899853 48 H 4.856298 7.559698 9.748043 3.492520 7.153803 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910869 3.075600 0.000000 15 C 1.507521 2.900490 3.870881 2.495282 0.000000 16 C 3.167046 3.088357 1.393887 3.838213 4.492066 17 C 3.566955 3.638555 1.394847 3.628175 4.912570 18 C 3.672774 4.411368 5.890097 4.293255 2.217667 19 C 4.447828 4.387818 2.448940 4.861250 5.831790 20 C 4.744532 4.798097 2.438510 4.689345 6.168512 21 C 4.829744 2.528403 3.456385 6.032856 5.413939 22 C 3.915464 4.550950 6.181933 4.770535 2.436321 23 C 5.075479 5.073379 2.792502 5.193767 6.529321 24 C 4.940980 5.523127 7.020982 5.352682 3.585935 25 C 5.612396 3.475132 4.082723 6.531260 6.171740 26 C 6.160035 6.702666 8.326468 6.588455 4.722506 27 C 5.225785 5.709723 7.008737 5.442082 4.126389 28 C 7.353888 7.816246 9.424184 7.674001 5.972474 29 C 6.587165 6.980060 8.277201 6.709955 5.511085 30 C 7.538243 7.937817 9.403594 7.727628 6.302779 31 C 8.918949 9.261429 10.705319 9.041628 7.719889 32 H 1.093373 2.820528 2.635024 2.149406 2.110281 33 H 2.842357 1.091646 3.462441 4.184079 2.624487 34 H 2.746386 1.088997 2.863279 4.224672 3.072184 35 H 2.167524 4.191355 3.541638 1.090540 2.755534 36 H 2.171110 4.245546 2.704475 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726295 38 H 3.224458 2.424209 2.713717 3.780614 3.754830 39 H 3.754471 3.880305 2.130390 3.633506 4.938753 40 H 5.160772 5.067975 3.424295 5.641887 6.474506 41 H 5.625565 5.706123 3.422494 5.392030 7.024176 42 H 4.987902 2.864176 3.752759 6.272076 5.568966 43 H 4.950324 5.421577 7.181497 5.813789 3.495962 44 H 6.467541 4.458241 4.880703 7.254565 7.021169 45 H 6.338571 6.920455 8.607298 6.861656 4.845982 46 H 4.582747 5.062493 6.147608 4.727581 3.726328 47 H 8.289235 8.742015 10.415484 8.629883 6.866071 48 H 7.054318 7.379540 8.512976 7.064506 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796657 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512034 4.146758 6.838806 4.231525 4.779853 22 C 6.655486 7.280581 1.367523 8.010893 8.550742 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900458 7.769714 1.475712 9.253983 9.142557 25 C 4.684213 4.172532 7.311529 5.295702 4.835372 26 C 9.124040 9.134251 2.510025 10.489319 10.501497 27 C 8.073576 7.529096 2.484006 9.380059 8.907231 28 C 10.313298 10.122987 3.780483 11.671273 11.503101 29 C 9.392344 8.694619 3.763632 10.680609 10.061104 30 C 10.434851 9.928081 4.269692 11.759585 11.305325 31 C 11.782575 11.147454 5.704860 13.092294 12.514236 32 H 2.751662 3.850940 4.310081 3.981704 4.821155 33 H 4.138221 4.472348 3.619470 5.461280 5.724322 34 H 2.923702 4.160188 4.698446 4.202708 5.157791 35 H 4.564614 3.834070 4.109976 5.586506 4.990254 36 H 3.376049 3.006294 5.356499 4.162990 3.855161 37 H 4.557572 4.631622 4.321693 5.526000 5.585393 38 H 3.997469 2.872514 4.912989 5.045492 4.186858 39 H 3.350781 1.082977 6.587300 3.865981 2.145394 40 H 2.151584 3.865424 8.647361 1.082440 3.409944 41 H 3.839248 2.163307 8.901993 3.399854 1.083114 42 H 3.413257 4.633356 7.090268 4.059847 5.146851 43 H 7.572763 8.317653 2.212348 8.917906 9.574973 44 H 5.568685 4.711568 8.037503 6.063694 5.265605 45 H 9.261988 9.535344 2.740330 10.627870 10.875430 46 H 7.296587 6.558269 2.673216 8.560910 7.928051 47 H 11.252680 11.158005 4.654811 12.618308 12.535835 48 H 9.717658 8.765325 4.630805 10.952079 10.099501 21 22 23 24 25 21 C 0.000000 22 C 6.887662 0.000000 23 C 4.793469 8.844205 0.000000 24 C 7.842675 2.537908 9.783347 0.000000 25 C 2.091263 7.716002 5.337625 8.015527 0.000000 26 C 8.968357 3.031608 11.090591 1.400527 9.218769 27 C 7.911481 3.763480 9.721501 1.400276 7.722512 28 C 9.998751 4.411699 12.189117 2.421695 10.037702 29 C 9.059214 4.946477 10.951839 2.422007 8.677694 30 C 10.040629 5.207962 12.127608 2.794165 9.793308 31 C 11.272594 6.619174 13.399300 4.229355 10.873847 32 H 4.832719 4.221127 4.846484 5.693969 5.970460 33 H 3.238988 3.841495 6.110583 4.617076 3.884518 34 H 2.644548 4.518952 5.146546 5.956947 4.136226 35 H 6.343382 4.880545 5.735462 4.918464 6.513521 36 H 6.019937 5.791780 4.337654 6.413281 6.495697 37 H 6.910568 4.657047 5.955719 5.393457 7.551914 38 H 3.704745 5.656222 5.087457 5.588553 3.184610 39 H 4.596154 7.261514 3.369174 7.389682 4.183263 40 H 4.721941 8.516107 2.161383 9.973620 6.026178 41 H 5.584364 9.420554 2.144243 9.811926 5.309302 42 H 1.080325 6.935347 4.875569 8.213263 3.150622 43 H 7.626671 1.079884 9.814448 2.942686 8.520580 44 H 3.135517 8.553135 5.900929 8.605647 1.080409 45 H 9.184097 2.744611 11.344264 2.162192 9.659279 46 H 7.221682 4.025469 8.807196 2.146568 6.913566 47 H 10.898913 5.074873 13.184653 3.404355 11.000263 48 H 9.326561 5.884769 11.093081 3.404982 8.707088 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803858 6.149267 8.073749 7.527734 8.391017 33 H 5.757256 4.827837 6.831830 6.066401 6.965066 34 H 7.023131 6.362142 8.230361 7.672209 8.516974 35 H 6.212274 4.762126 7.163618 5.942686 7.048663 36 H 7.669781 6.422927 8.738816 7.661593 8.736425 37 H 6.492526 5.654622 7.606959 6.901250 7.786398 38 H 6.948040 5.177577 7.789656 6.253883 7.489192 39 H 8.782719 6.971059 9.663705 8.043918 9.336459 40 H 11.150944 10.207262 12.381630 11.535069 12.558635 41 H 11.193667 9.449174 12.122517 10.524429 11.819341 42 H 9.270612 8.448092 10.383201 9.653445 10.557784 43 H 2.929509 4.299332 4.257943 5.300040 5.282922 44 H 9.812638 8.162095 10.524289 8.998168 10.153023 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279433 3.311503 0.000000 34 H 9.881267 2.593546 1.778255 0.000000 35 H 8.298010 3.058455 4.283614 4.731032 0.000000 36 H 10.024119 2.492618 4.743879 4.530639 1.775885 37 H 9.105299 2.474386 4.898078 4.856640 1.774421 38 H 8.656180 4.034877 2.572570 3.479095 3.481418 39 H 10.486864 4.306806 4.508516 4.617310 3.519988 40 H 13.918056 4.511799 6.141405 4.678096 6.462067 41 H 12.964697 5.797128 6.571479 6.157617 5.546164 42 H 11.837992 4.756418 3.632101 2.540626 6.742266 43 H 6.622843 5.156465 4.671875 5.293205 5.938647 44 H 11.138385 6.907503 4.774782 5.187891 7.120399 45 H 4.583639 6.828257 6.011996 7.076060 6.644553 46 H 4.597385 5.589712 4.282802 5.827155 3.960532 47 H 2.675785 8.947615 7.746429 9.088401 8.163701 48 H 2.675810 8.059888 6.517130 8.175263 6.187992 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979974 4.815645 0.000000 39 H 3.152193 4.691199 2.393734 0.000000 40 H 4.970886 6.179650 6.022946 4.948343 0.000000 41 H 4.520042 6.286690 4.733833 2.493973 4.298048 42 H 6.246018 7.042928 4.522104 5.254217 4.318627 43 H 6.830368 5.623666 6.644710 8.319351 9.355840 44 H 7.183408 8.308058 3.708464 4.557884 6.825086 45 H 7.949711 6.655195 7.500025 9.294448 11.201732 46 H 5.631404 5.100145 4.218983 5.944186 9.440418 47 H 9.706760 8.492928 8.835934 10.724549 13.291407 48 H 7.931991 7.348955 6.309250 8.009175 11.863821 41 42 43 44 45 41 H 0.000000 42 H 6.042075 0.000000 43 H 10.463759 7.606388 0.000000 44 H 5.539908 4.166540 9.360699 0.000000 45 H 11.637186 9.364447 2.295324 10.334874 0.000000 46 H 8.426030 7.827548 4.765936 7.323077 4.294904 47 H 13.175542 11.236762 4.714740 11.497102 2.454857 48 H 10.459993 10.014372 6.315969 8.904348 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833755 0.0627197 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9415482697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8994310012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 233. 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 5.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3610 233. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 4 cycles NFock= 4 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 0.000000582 -0.000003352 -0.000002306 2 9 0.000000419 -0.000002218 -0.000000396 3 9 -0.000000342 0.000001997 0.000000463 4 8 -0.000000388 0.000001758 0.000000525 5 7 0.000000455 -0.000001123 0.000003633 6 7 -0.000000367 -0.000000454 -0.000001452 7 7 -0.000000301 0.000000474 0.000004019 8 7 0.000000066 -0.000000605 0.000005389 9 7 -0.000001021 0.000001695 -0.000000238 10 6 -0.000000132 0.000000329 0.000000249 11 6 0.000000083 -0.000000575 -0.000001863 12 6 0.000000194 -0.000001361 0.000001548 13 6 -0.000000004 0.000000706 0.000000246 14 6 -0.000000322 0.000001216 -0.000002972 15 6 0.000000600 -0.000001163 -0.000002069 16 6 0.000000114 -0.000000587 -0.000000070 17 6 -0.000000340 0.000002391 0.000000538 18 6 0.000000166 -0.000001549 -0.000001896 19 6 -0.000000027 -0.000000147 -0.000000114 20 6 -0.000000505 0.000002855 0.000000649 21 6 0.000000439 -0.000002011 0.000004235 22 6 0.000000491 -0.000003279 -0.000001944 23 6 -0.000000225 0.000001552 0.000000535 24 6 0.000000095 -0.000000763 -0.000001580 25 6 0.000000225 0.000000945 0.000005473 26 6 0.000000298 -0.000001860 -0.000001935 27 6 -0.000000238 0.000000923 -0.000000750 28 6 0.000000191 -0.000001077 -0.000001692 29 6 -0.000000305 0.000001600 -0.000000641 30 6 -0.000000093 0.000000632 -0.000001047 31 6 0.000000517 0.000001595 -0.000001117 32 1 0.000000193 -0.000001333 -0.000002129 33 1 0.000000304 -0.000001585 0.000001584 34 1 0.000000499 -0.000002474 0.000001097 35 1 -0.000000422 0.000002171 -0.000002722 36 1 -0.000000389 0.000001742 -0.000003038 37 1 -0.000000210 0.000000710 -0.000004409 38 1 -0.000000237 0.000001668 0.000001910 39 1 -0.000000595 0.000003397 0.000000807 40 1 0.000000208 -0.000001167 -0.000000205 41 1 -0.000000713 0.000004214 0.000000927 42 1 0.000000588 -0.000002869 0.000003731 43 1 0.000000701 -0.000004333 -0.000002302 44 1 -0.000000154 0.000001654 0.000006522 45 1 0.000000467 -0.000003013 -0.000002607 46 1 -0.000000314 0.000001605 -0.000000472 47 1 0.000000259 -0.000001792 -0.000002105 48 1 -0.000000507 0.000002861 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006522 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 0.000000778 RMS 0.000000091 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 123 124 125 127 161 DE= 3.41D-11 DEPred=-1.99D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00299 0.00358 0.00485 0.00503 0.00568 Eigenvalues --- 0.00799 0.00988 0.01203 0.01481 0.01503 Eigenvalues --- 0.01707 0.01854 0.01919 0.02078 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02222 0.02227 0.02245 0.02255 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02477 Eigenvalues --- 0.02515 0.02600 0.02785 0.03656 0.03967 Eigenvalues --- 0.05020 0.05163 0.05310 0.05513 0.05618 Eigenvalues --- 0.05698 0.05985 0.06392 0.06538 0.06934 Eigenvalues --- 0.08095 0.08331 0.08431 0.09328 0.12304 Eigenvalues --- 0.14635 0.15154 0.15508 0.15904 0.15975 Eigenvalues --- 0.15995 0.16002 0.16007 0.16009 0.16012 Eigenvalues --- 0.16041 0.16110 0.16180 0.16476 0.16909 Eigenvalues --- 0.17340 0.19480 0.21791 0.22131 0.22246 Eigenvalues --- 0.22862 0.23165 0.23285 0.24067 0.24096 Eigenvalues --- 0.24679 0.24761 0.24896 0.24971 0.25077 Eigenvalues --- 0.25566 0.25887 0.26342 0.26977 0.27646 Eigenvalues --- 0.28781 0.29474 0.30044 0.31435 0.31825 Eigenvalues --- 0.32721 0.33303 0.33746 0.34508 0.34525 Eigenvalues --- 0.34598 0.34691 0.34876 0.35004 0.35214 Eigenvalues --- 0.35472 0.35492 0.35578 0.35616 0.35668 Eigenvalues --- 0.35744 0.35793 0.36062 0.36073 0.36572 Eigenvalues --- 0.37081 0.40683 0.41657 0.42353 0.42694 Eigenvalues --- 0.42973 0.43717 0.44335 0.46087 0.46588 Eigenvalues --- 0.46748 0.46984 0.47636 0.47871 0.48008 Eigenvalues --- 0.48308 0.49289 0.50032 0.50521 0.52255 Eigenvalues --- 0.52556 0.53730 0.55692 0.56534 0.61342 Eigenvalues --- 0.63942 0.66773 1.32413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-8.50082297D-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= 2.99103113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003688 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91076 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 0.00000 0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96069 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 -0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 -0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 -0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A44 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A45 2.00376 0.00000 0.00000 -0.00000 -0.00000 2.00376 A46 2.07385 -0.00000 0.00000 -0.00000 -0.00000 2.07385 A47 2.20548 -0.00000 0.00000 0.00000 0.00000 2.20548 A48 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 A49 2.11168 -0.00000 0.00000 0.00000 0.00000 2.11168 A50 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A51 2.06630 -0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12003 0.00000 0.00000 -0.00000 -0.00000 2.12003 A53 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A54 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21416 0.00000 0.00000 0.00000 0.00000 2.21416 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11087 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09560 A78 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A81 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13897 0.00000 0.00000 0.00001 0.00001 3.13898 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 -2.84308 0.00000 0.00000 0.00001 0.00001 -2.84307 D6 -0.75733 -0.00000 0.00000 0.00001 0.00001 -0.75733 D7 1.35588 -0.00000 0.00000 0.00001 0.00001 1.35589 D8 3.03743 0.00000 0.00000 -0.00000 -0.00000 3.03742 D9 0.00984 0.00000 0.00000 0.00000 0.00000 0.00984 D10 -1.02798 -0.00000 0.00000 -0.00001 -0.00001 -1.02799 D11 1.05835 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0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.261326D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763095 -1.701409 2.596214 2 9 0 -3.549698 -0.999445 1.766628 3 9 0 -6.991871 -0.956879 -1.398883 4 8 0 -0.814830 0.236337 -1.265756 5 7 0 -2.119058 2.019092 0.700595 6 7 0 1.555738 -1.052738 0.249912 7 7 0 -1.848852 2.725711 -0.421695 8 7 0 -3.658650 3.572107 0.623471 9 7 0 8.633010 0.990608 -1.670378 10 6 0 -1.514117 -0.222434 -0.134663 11 6 0 -0.878726 -1.580937 0.288765 12 6 0 -1.367051 0.817484 1.003902 13 6 0 -2.998750 -0.433055 -0.467700 14 6 0 -0.818894 -2.561906 -0.886638 15 6 0 0.489463 -1.408487 0.897813 16 6 0 -3.943046 -0.805915 0.487393 17 6 0 -3.470897 -0.247724 -1.767057 18 6 0 2.658965 -0.984285 1.074907 19 6 0 -5.286149 -0.988216 0.208252 20 6 0 -4.810062 -0.420026 -2.100278 21 6 0 -3.203645 2.529731 1.300466 22 6 0 2.417499 -1.300404 2.383296 23 6 0 -5.695411 -0.787367 -1.100593 24 6 0 3.954003 -0.573948 0.498516 25 6 0 -2.799193 3.644534 -0.422037 26 6 0 5.152193 -0.726451 1.207430 27 6 0 3.990402 -0.017015 -0.785725 28 6 0 6.357601 -0.323688 0.655665 29 6 0 5.190418 0.387248 -1.349050 30 6 0 6.379638 0.236290 -0.627170 31 6 0 7.625821 0.653178 -1.204235 32 1 0 -1.530256 -1.997721 1.061593 33 1 0 -0.312881 1.081546 1.107285 34 1 0 -1.734997 0.429369 1.952531 35 1 0 -0.160210 -2.178878 -1.666832 36 1 0 -1.815021 -2.714667 -1.308646 37 1 0 -0.436363 -3.527137 -0.546784 38 1 0 -1.012601 1.183166 -1.366208 39 1 0 -2.758061 0.032930 -2.532521 40 1 0 -5.983067 -1.274509 0.985437 41 1 0 -5.163971 -0.273723 -3.113431 42 1 0 -3.612973 2.120612 2.212702 43 1 0 3.102399 -1.307200 3.218171 44 1 0 -2.866854 4.390501 -1.200650 45 1 0 5.152722 -1.174069 2.194984 46 1 0 3.064102 0.097037 -1.336044 47 1 0 7.280621 -0.446553 1.210565 48 1 0 5.210065 0.820123 -2.342746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447600 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599949 4.266381 6.292640 0.000000 5 N 5.073688 3.506383 6.083463 2.957323 0.000000 6 N 2.560116 5.326231 8.705707 3.094925 4.810756 7 N 5.960657 4.643104 6.400547 2.824646 1.353460 8 N 7.159156 4.713572 5.975951 4.773243 2.188183 9 N 9.348065 12.813730 15.748121 9.486534 11.058311 10 C 3.851072 2.891754 5.669519 1.406714 2.467397 11 C 2.834504 3.107459 6.372452 2.392301 3.829913 12 C 3.663032 2.940565 6.368700 2.407079 1.449611 13 C 5.014756 2.369928 4.133583 2.419605 2.855135 14 C 3.920893 4.115628 6.398761 2.823812 5.019490 15 C 1.745063 4.151743 7.838949 3.014575 4.311795 16 C 5.234195 1.352264 3.588337 3.734375 3.369430 17 C 6.251242 3.613616 3.610499 2.745962 3.613202 18 C 2.534357 6.247095 9.962882 4.363012 5.655960 19 C 6.542504 2.333222 2.343790 4.864660 4.395085 20 C 7.399937 4.108187 2.353817 4.133898 4.586468 21 C 5.942772 3.576611 5.813225 4.189462 1.340495 22 C 1.715573 6.006521 10.146878 5.111273 5.867784 23 C 7.497610 3.587480 1.341089 4.989520 4.889866 24 C 3.981633 7.621986 11.115705 5.148882 6.606569 25 C 7.097805 5.188453 6.301252 4.033034 2.089245 26 C 4.705682 8.724112 12.422731 6.530619 7.788836 27 C 4.968924 8.020771 11.039457 4.835791 6.609113 28 C 6.079666 9.992269 13.521482 7.446426 8.794565 29 C 6.287192 9.381897 12.256317 6.007721 7.764817 30 C 6.759470 10.288295 13.446800 7.222754 8.784599 31 C 8.190514 11.681157 14.707382 8.451162 10.022812 32 H 2.775306 2.360460 6.080011 3.304453 4.075757 33 H 3.334588 3.904131 7.419229 2.568590 2.075250 34 H 3.345894 2.317155 6.386578 3.352811 2.059628 35 H 4.387942 4.966723 6.945262 2.534296 5.202379 36 H 4.787621 3.925354 5.467882 3.116191 5.151501 37 H 3.827587 4.629682 7.092741 3.850182 5.928581 38 H 5.212932 4.584246 6.350789 0.972465 2.488914 39 H 6.458359 4.491678 4.493329 2.328564 3.847883 40 H 6.948925 2.570449 2.608363 5.836197 5.085225 41 H 8.352751 5.191101 2.597613 4.752798 5.392151 42 H 5.822791 3.152418 5.825071 4.845593 2.128041 43 H 2.452463 6.815576 11.105593 6.150837 6.683264 44 H 8.043885 6.190519 6.756444 4.633802 3.130098 45 H 4.439358 8.714706 12.667051 7.041140 8.081353 46 H 4.898132 7.387232 10.111245 3.882070 5.891294 47 H 6.780327 10.858670 14.518047 8.493223 9.731055 48 H 7.108235 9.845366 12.366723 6.148177 8.025926 6 7 8 9 10 6 N 0.000000 7 N 5.130201 0.000000 8 N 6.979869 2.254800 0.000000 9 N 7.612526 10.697627 12.767567 0.000000 10 C 3.203329 2.980938 4.424062 10.334122 0.000000 11 C 2.491409 4.471366 5.864628 10.046104 1.558379 12 C 3.550905 2.430183 3.603346 10.352920 1.548996 13 C 4.652133 3.361872 4.203265 11.780114 1.536037 14 C 3.034504 5.407022 6.926092 10.127838 2.553807 15 C 1.297411 4.929545 6.487559 8.869533 2.546972 16 C 5.509441 4.205291 4.389359 12.885676 2.574315 17 C 5.475698 3.644495 4.510097 12.167472 2.548399 18 C 1.379280 6.026965 7.802356 6.864839 4.411133 19 C 6.842318 5.099519 4.859805 14.184074 3.864225 20 C 6.815213 4.634875 4.968066 13.523716 3.842647 21 C 6.048924 2.199934 1.323593 12.300456 3.533909 22 C 2.314152 6.502256 7.984856 7.766183 4.791633 23 C 7.380612 5.253440 5.111341 14.449550 4.328439 24 C 2.458194 6.738521 8.669363 5.389345 5.515869 25 C 6.440597 1.321886 1.355359 11.802412 4.085026 26 C 3.736013 7.974089 9.820873 4.831786 6.818720 27 C 2.841277 6.461575 8.565956 4.832362 5.546694 28 C 4.873811 8.820737 10.747257 3.509322 7.911941 29 C 4.223877 7.475274 9.609379 3.509806 6.840851 30 C 5.069603 8.599273 10.651713 2.595181 7.922397 31 C 6.470750 9.730221 11.798303 1.159990 9.243872 32 H 3.327939 4.961094 5.978711 10.940098 2.140779 33 H 2.963443 2.720342 4.198944 9.367638 2.164664 34 H 3.990550 3.305011 3.917096 10.997091 2.197729 35 H 2.808305 5.334499 7.110443 9.346998 2.829891 36 H 4.068554 5.512308 6.830488 11.091495 2.771283 37 H 3.275033 6.411621 7.883647 10.194411 3.500352 38 H 3.769280 1.992704 4.082577 9.652326 1.934924 39 H 5.246853 3.540243 4.826709 11.463722 2.713361 40 H 7.577847 5.922290 5.387358 15.027103 4.725780 41 H 7.554696 5.218435 5.569635 13.929738 4.711382 42 H 6.374815 3.227741 2.152807 12.896485 3.924944 43 H 3.356706 7.350366 8.732232 7.730814 5.807791 44 H 7.161864 2.101101 2.150378 12.001116 4.923961 45 H 4.091005 8.430738 10.130948 5.633760 7.125982 46 H 2.472327 5.646511 7.817366 5.650042 4.743994 47 H 5.836489 9.801776 11.668845 3.492022 8.899848 48 H 4.856294 7.559763 9.748126 3.492520 7.153823 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900490 3.870882 2.495284 0.000000 16 C 3.167044 3.088358 1.393887 3.838201 4.492068 17 C 3.566961 3.638551 1.394847 3.628181 4.912572 18 C 3.672774 4.411373 5.890096 4.293256 2.217667 19 C 4.447828 4.387817 2.448940 4.861239 5.831794 20 C 4.744538 4.798092 2.438510 4.689349 6.168515 21 C 4.829739 2.528403 3.456370 6.032846 5.413939 22 C 3.915464 4.550933 6.181927 4.770545 2.436321 23 C 5.075482 5.073376 2.792502 5.193763 6.529325 24 C 4.940980 5.523143 7.020983 5.352679 3.585935 25 C 5.612395 3.475132 4.082724 6.531258 6.171732 26 C 6.160038 6.702664 8.326465 6.588467 4.722508 27 C 5.225781 5.709768 7.008743 5.442057 4.126387 28 C 7.353891 7.816251 9.424182 7.674008 5.972475 29 C 6.587161 6.980106 8.277207 6.709930 5.511083 30 C 7.538242 7.937845 9.403596 7.727619 6.302779 31 C 8.918949 9.261459 10.705322 9.041618 7.719889 32 H 1.093373 2.820521 2.635032 2.149406 2.110281 33 H 2.842353 1.091646 3.462439 4.184080 2.624481 34 H 2.746388 1.088997 2.863279 4.224671 3.072192 35 H 2.167523 4.191357 3.541628 1.090540 2.755537 36 H 2.171109 4.245545 2.704471 1.092564 3.447495 37 H 2.163682 4.706011 4.018137 1.092475 2.726297 38 H 3.224457 2.424208 2.713720 3.780618 3.754818 39 H 3.754480 3.880300 2.130390 3.633521 4.938754 40 H 5.160770 5.067976 3.424295 5.641873 6.474510 41 H 5.625573 5.706117 3.422494 5.392039 7.024179 42 H 4.987896 2.864176 3.752737 6.272062 5.568973 43 H 4.950324 5.421554 7.181490 5.813801 3.495962 44 H 6.467541 4.458241 4.880707 7.254565 7.021159 45 H 6.338578 6.920434 8.607293 6.861682 4.845987 46 H 4.582739 5.062560 6.147618 4.727537 3.726324 47 H 8.289239 8.742010 10.415480 8.629897 6.866073 48 H 7.054312 7.379602 8.512984 7.064469 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630500 6.796653 0.000000 19 C 1.383863 2.783039 7.992242 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512028 4.146731 6.838814 4.231514 4.779822 22 C 6.655486 7.280575 1.367523 8.010897 8.550739 23 C 2.364915 2.384082 8.635228 1.385969 1.384973 24 C 7.900463 7.769709 1.475712 9.253987 9.142552 25 C 4.684225 4.172521 7.311518 5.295714 4.835363 26 C 9.124042 9.134245 2.510026 10.489321 10.501493 27 C 8.073586 7.529092 2.484006 9.380064 8.907224 28 C 10.313301 10.122980 3.780484 11.671276 11.503095 29 C 9.392354 8.694613 3.763632 10.680615 10.061095 30 C 10.434858 9.928075 4.269693 11.759589 11.305317 31 C 11.782583 11.147446 5.704861 13.092298 12.514226 32 H 2.751665 3.850953 4.310081 3.981711 4.821170 33 H 4.138221 4.472344 3.619472 5.461279 5.724318 34 H 2.923703 4.160185 4.698461 4.202706 5.157786 35 H 4.564599 3.834065 4.109979 5.586489 4.990247 36 H 3.376030 3.006306 5.356501 4.162972 3.855169 37 H 4.557564 4.631632 4.321693 5.525995 5.585403 38 H 3.997473 2.872516 4.912971 5.045497 4.186860 39 H 3.350781 1.082977 6.587293 3.865981 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409944 41 H 3.839248 2.163307 8.901988 3.399854 1.083114 42 H 3.413239 4.633323 7.090287 4.059821 5.146810 43 H 7.572762 8.317644 2.212349 8.917909 9.574968 44 H 5.568700 4.711562 8.037485 6.063711 5.265602 45 H 9.261987 9.535339 2.740331 10.627872 10.875428 46 H 7.296600 6.558266 2.673215 8.560918 7.928044 47 H 11.252681 11.157998 4.654811 12.618310 12.535829 48 H 9.717671 8.765319 4.630805 10.952086 10.099491 21 22 23 24 25 21 C 0.000000 22 C 6.887650 0.000000 23 C 4.793446 8.844206 0.000000 24 C 7.842695 2.537909 9.783347 0.000000 25 C 2.091263 7.715969 5.337627 8.015526 0.000000 26 C 8.968356 3.031606 11.090590 1.400527 9.218742 27 C 7.911537 3.763483 9.721499 1.400276 7.722551 28 C 9.998759 4.411699 12.189115 2.421695 10.037683 29 C 9.059275 4.946480 10.951836 2.422008 8.677738 30 C 10.040666 5.207964 12.127605 2.794166 9.793321 31 C 11.272636 6.619176 13.399296 4.229356 10.873866 32 H 4.832713 4.221127 4.846495 5.693969 5.970460 33 H 3.238993 3.841467 6.110580 4.617094 3.884517 34 H 2.644549 4.518948 5.146542 5.956972 4.136227 35 H 6.343371 4.880557 5.735449 4.918463 6.513515 36 H 6.019922 5.791788 4.337648 6.413279 6.495699 37 H 6.910560 4.657063 5.955721 5.393449 7.551913 38 H 3.704736 5.656190 5.087461 5.588541 3.184604 39 H 4.596124 7.261505 3.369174 7.389674 4.183243 40 H 4.721936 8.516113 2.161382 9.973627 6.026195 41 H 5.584328 9.420550 2.144243 9.811918 5.309286 42 H 1.080325 6.935348 4.875532 8.213295 3.150623 43 H 7.626653 1.079884 9.814449 2.942687 8.520538 44 H 3.135518 8.553097 5.900938 8.605638 1.080409 45 H 9.184072 2.744607 11.344265 2.162193 9.659228 46 H 7.221762 4.025473 8.807195 2.146568 6.913637 47 H 10.898908 5.074872 13.184650 3.404355 11.000228 48 H 9.326643 5.884772 11.093077 3.404982 8.707159 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149264 8.073751 7.527731 8.391016 33 H 5.757249 4.827894 6.831835 6.066459 6.965099 34 H 7.023139 6.362192 8.230376 7.672260 8.517009 35 H 6.212290 4.762099 7.163629 5.942660 7.048656 36 H 7.669793 6.422905 8.738824 7.661572 8.736418 37 H 6.492540 5.654583 7.606965 6.901210 7.786381 38 H 6.948016 5.177589 7.789637 6.253896 7.489189 39 H 8.782711 6.971050 9.663694 8.043908 9.336448 40 H 11.150949 10.207271 12.381635 11.535078 12.558642 41 H 11.193661 9.449161 12.122508 10.524414 11.819328 42 H 9.270624 8.448155 10.383222 9.653513 10.557832 43 H 2.929506 4.299338 4.257942 5.300046 5.282925 44 H 9.812602 8.162127 10.524260 8.998205 10.153028 45 H 1.084263 3.402115 2.131756 3.872894 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279470 3.311491 0.000000 34 H 9.881305 2.593540 1.778255 0.000000 35 H 8.298001 3.058455 4.283620 4.731035 0.000000 36 H 10.024111 2.492617 4.743879 4.530634 1.775885 37 H 9.105279 2.474388 4.898077 4.856641 1.774421 38 H 8.656181 4.034876 2.572567 3.479094 3.481420 39 H 10.486852 4.306821 4.508513 4.617306 3.519992 40 H 13.918064 4.511802 6.141405 4.678095 6.462049 41 H 12.964681 5.797144 6.571474 6.157611 5.546160 42 H 11.838046 4.756409 3.632109 2.540628 6.742253 43 H 6.622848 5.156466 4.671840 5.293195 5.938660 44 H 11.138395 6.907504 4.774780 5.187892 7.120393 45 H 4.583639 6.828263 6.011964 7.076049 6.644585 46 H 4.597385 5.589705 4.282889 5.827223 3.960480 47 H 2.675786 8.947618 7.746420 9.088406 8.163720 48 H 2.675810 8.059882 6.517207 8.175327 6.187950 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979987 4.815647 0.000000 39 H 3.152219 4.691216 2.393733 0.000000 40 H 4.970863 6.179640 6.022951 4.948343 0.000000 41 H 4.520058 6.286704 4.733834 2.493972 4.298048 42 H 6.245995 7.042917 4.522095 5.254183 4.318608 43 H 6.830378 5.623686 6.644673 8.319339 9.355847 44 H 7.183414 8.308058 3.708459 4.557866 6.825108 45 H 7.949737 6.655231 7.499990 9.294441 11.201736 46 H 5.631365 5.100081 4.219016 5.944178 9.440429 47 H 9.706775 8.492946 8.835908 10.724539 13.291412 48 H 7.931957 7.348898 6.309278 8.009164 11.863831 41 42 43 44 45 41 H 0.000000 42 H 6.042031 0.000000 43 H 10.463753 7.606385 0.000000 44 H 5.539898 4.166541 9.360650 0.000000 45 H 11.637184 9.364436 2.295313 10.334814 0.000000 46 H 8.426017 7.827630 4.765944 7.323142 4.294904 47 H 13.175533 11.236770 4.714736 11.497056 2.454856 48 H 10.459975 10.014459 6.315977 8.904415 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9420976522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8999803499 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3610 233. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000531 -0.000003565 -0.000002277 2 9 0.000000353 -0.000002290 -0.000000378 3 9 -0.000000342 0.000001997 0.000000446 4 8 -0.000000174 0.000001554 0.000000689 5 7 0.000000018 -0.000000685 0.000002936 6 7 0.000000372 -0.000000360 -0.000001771 7 7 0.000000231 0.000000666 0.000004237 8 7 0.000000417 -0.000000873 0.000005872 9 7 0.000000259 0.000002123 -0.000000832 10 6 0.000000060 0.000000062 0.000000105 11 6 -0.000000009 -0.000000230 -0.000001659 12 6 0.000000317 -0.000001270 0.000001460 13 6 -0.000000207 0.000000617 0.000000236 14 6 -0.000000217 0.000001105 -0.000003133 15 6 -0.000000199 -0.000001269 -0.000001659 16 6 0.000000094 -0.000000538 -0.000000033 17 6 -0.000000460 0.000002374 0.000000620 18 6 0.000000288 -0.000001491 -0.000001682 19 6 0.000000065 -0.000000174 0.000000140 20 6 -0.000000459 0.000002863 0.000000674 21 6 0.000000323 -0.000001366 0.000004109 22 6 0.000000533 -0.000003188 -0.000002311 23 6 -0.000000290 0.000001581 0.000000264 24 6 0.000000113 -0.000000828 -0.000001505 25 6 -0.000000170 0.000000299 0.000005568 26 6 0.000000237 -0.000001673 -0.000002079 27 6 -0.000000112 0.000000854 -0.000000867 28 6 0.000000117 -0.000001059 -0.000001831 29 6 -0.000000265 0.000001595 -0.000000485 30 6 -0.000000159 0.000000593 -0.000001004 31 6 -0.000000939 0.000001109 -0.000000446 32 1 0.000000196 -0.000001434 -0.000002182 33 1 0.000000279 -0.000001387 0.000001632 34 1 0.000000437 -0.000002615 0.000001057 35 1 -0.000000442 0.000002150 -0.000002696 36 1 -0.000000345 0.000001730 -0.000003032 37 1 -0.000000217 0.000000684 -0.000004422 38 1 -0.000000295 0.000001899 0.000001893 39 1 -0.000000545 0.000003347 0.000000778 40 1 0.000000191 -0.000001158 -0.000000178 41 1 -0.000000706 0.000004186 0.000000944 42 1 0.000000558 -0.000002818 0.000003724 43 1 0.000000712 -0.000004361 -0.000002309 44 1 -0.000000137 0.000001601 0.000006552 45 1 0.000000486 -0.000003099 -0.000002595 46 1 -0.000000278 0.000001666 -0.000000439 47 1 0.000000281 -0.000001854 -0.000002154 48 1 -0.000000501 0.000002932 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006552 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 0.000000696 RMS 0.000000080 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 123 124 125 127 162 DE= 1.82D-12 DEPred=-2.26D-11 R=-8.04D-02 Trust test=-8.04D-02 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00279 0.00338 0.00489 0.00503 0.00571 Eigenvalues --- 0.00804 0.00994 0.01204 0.01494 0.01505 Eigenvalues --- 0.01708 0.01855 0.01926 0.02078 0.02102 Eigenvalues --- 0.02151 0.02165 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02220 0.02227 0.02247 0.02254 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02477 Eigenvalues --- 0.02515 0.02611 0.02789 0.03657 0.03969 Eigenvalues --- 0.05023 0.05165 0.05302 0.05512 0.05618 Eigenvalues --- 0.05699 0.05990 0.06404 0.06538 0.06928 Eigenvalues --- 0.08098 0.08338 0.08431 0.09328 0.12309 Eigenvalues --- 0.14637 0.15153 0.15512 0.15904 0.15974 Eigenvalues --- 0.15994 0.16002 0.16007 0.16009 0.16012 Eigenvalues --- 0.16042 0.16110 0.16178 0.16476 0.16898 Eigenvalues --- 0.17335 0.19483 0.21763 0.22124 0.22243 Eigenvalues --- 0.22862 0.23171 0.23283 0.24065 0.24097 Eigenvalues --- 0.24689 0.24772 0.24897 0.24973 0.25076 Eigenvalues --- 0.25566 0.25887 0.26344 0.26978 0.27649 Eigenvalues --- 0.28781 0.29473 0.30047 0.31444 0.31820 Eigenvalues --- 0.32722 0.33303 0.33745 0.34508 0.34525 Eigenvalues --- 0.34598 0.34691 0.34876 0.35005 0.35211 Eigenvalues --- 0.35472 0.35492 0.35579 0.35616 0.35668 Eigenvalues --- 0.35744 0.35794 0.36062 0.36073 0.36570 Eigenvalues --- 0.37082 0.40681 0.41661 0.42366 0.42699 Eigenvalues --- 0.42975 0.43717 0.44336 0.46087 0.46606 Eigenvalues --- 0.46745 0.46980 0.47638 0.47872 0.48014 Eigenvalues --- 0.48307 0.49289 0.50040 0.50512 0.52253 Eigenvalues --- 0.52558 0.53727 0.55696 0.56533 0.61349 Eigenvalues --- 0.63936 0.66630 1.32347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-6.74950317D-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= 2.79280905D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003655 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.932862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763097 -1.701447 2.596207 2 9 0 -3.549691 -0.999408 1.766642 3 9 0 -6.991879 -0.956886 -1.398854 4 8 0 -0.814835 0.236321 -1.265777 5 7 0 -2.119046 2.019099 0.700568 6 7 0 1.555734 -1.052733 0.249914 7 7 0 -1.848857 2.725703 -0.421734 8 7 0 -3.658628 3.572124 0.623458 9 7 0 8.633003 0.990648 -1.670349 10 6 0 -1.514116 -0.222436 -0.134674 11 6 0 -0.878729 -1.580938 0.288763 12 6 0 -1.367038 0.817492 1.003880 13 6 0 -2.998753 -0.433057 -0.467698 14 6 0 -0.818897 -2.561915 -0.886635 15 6 0 0.489460 -1.408493 0.897812 16 6 0 -3.943045 -0.805898 0.487406 17 6 0 -3.470905 -0.247748 -1.767056 18 6 0 2.658963 -0.984297 1.074908 19 6 0 -5.286149 -0.988199 0.208274 20 6 0 -4.810072 -0.420053 -2.100268 21 6 0 -3.203617 2.529755 1.300456 22 6 0 2.417500 -1.300440 2.383291 23 6 0 -5.695417 -0.787373 -1.100573 24 6 0 3.954000 -0.573949 0.498521 25 6 0 -2.799193 3.644530 -0.422070 26 6 0 5.152195 -0.726498 1.207416 27 6 0 3.990392 -0.016959 -0.785695 28 6 0 6.357602 -0.323726 0.655657 29 6 0 5.190407 0.387315 -1.349014 30 6 0 6.379633 0.236310 -0.627152 31 6 0 7.625815 0.653209 -1.204212 32 1 0 -1.530262 -1.997717 1.061592 33 1 0 -0.312867 1.081555 1.107251 34 1 0 -1.734976 0.429386 1.952515 35 1 0 -0.160208 -2.178895 -1.666828 36 1 0 -1.815023 -2.714673 -1.308647 37 1 0 -0.436373 -3.527146 -0.546774 38 1 0 -1.012609 1.183148 -1.366240 39 1 0 -2.758070 0.032889 -2.532529 40 1 0 -5.983065 -1.274476 0.985468 41 1 0 -5.163985 -0.273768 -3.113423 42 1 0 -3.612929 2.120650 2.212706 43 1 0 3.102403 -1.307251 3.218163 44 1 0 -2.866866 4.390488 -1.200691 45 1 0 5.152728 -1.174164 2.194949 46 1 0 3.064088 0.097128 -1.336000 47 1 0 7.280627 -0.446628 1.210541 48 1 0 5.210049 0.820236 -2.342690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599970 4.266383 6.292640 0.000000 5 N 5.073722 3.506371 6.083466 2.957326 0.000000 6 N 2.560116 5.326225 8.705706 3.094927 4.810744 7 N 5.960698 4.643089 6.400538 2.824647 1.353460 8 N 7.159185 4.713559 5.975971 4.773253 2.188183 9 N 9.348064 12.813714 15.748128 9.486535 11.058279 10 C 3.851088 2.891756 5.669519 1.406714 2.467398 11 C 2.834504 3.107466 6.372448 2.392301 3.829914 12 C 3.663063 2.940562 6.368703 2.407079 1.449612 13 C 5.014762 2.369929 4.133583 2.419606 2.855136 14 C 3.920879 4.115645 6.398765 2.823808 5.019491 15 C 1.745062 4.151741 7.838945 3.014584 4.311797 16 C 5.234197 1.352264 3.588337 3.734376 3.369424 17 C 6.251246 3.613616 3.610499 2.745963 3.613210 18 C 2.534357 6.247088 9.962881 4.363024 5.655961 19 C 6.542501 2.333222 2.343790 4.864661 4.395081 20 C 7.399936 4.108187 2.353817 4.133899 4.586476 21 C 5.942798 3.576602 5.813249 4.189471 1.340496 22 C 1.715573 6.006517 10.146875 5.111294 5.867807 23 C 7.497607 3.587481 1.341089 4.989521 4.889869 24 C 3.981632 7.621975 11.115706 5.148890 6.606558 25 C 7.097843 5.188436 6.301250 4.033040 2.089244 26 C 4.705682 8.724106 12.422731 6.530632 7.788848 27 C 4.968923 8.020753 11.039461 4.835787 6.609066 28 C 6.079666 9.992261 13.521484 7.446436 8.794567 29 C 6.287191 9.381877 12.256323 6.007716 7.764767 30 C 6.759469 10.288280 13.446805 7.222756 8.784573 31 C 8.190512 11.681140 14.707388 8.451163 10.022782 32 H 2.775304 2.360468 6.079998 3.304452 4.075760 33 H 3.334634 3.904130 7.419232 2.568589 2.075250 34 H 3.345916 2.317151 6.386583 3.352810 2.059629 35 H 4.387928 4.966739 6.945275 2.534294 5.202381 36 H 4.787610 3.925380 5.467887 3.116181 5.151503 37 H 3.827562 4.629697 7.092738 3.850180 5.928582 38 H 5.212965 4.584242 6.350785 0.972465 2.488918 39 H 6.458364 4.491678 4.493329 2.328564 3.847896 40 H 6.948919 2.570448 2.608363 5.836198 5.085219 41 H 8.352750 5.191101 2.597613 4.752798 5.392163 42 H 5.822808 3.152417 5.825109 4.845603 2.128041 43 H 2.452463 6.815573 11.105590 6.150861 6.683295 44 H 8.043925 6.190500 6.756435 4.633807 3.130096 45 H 4.439358 8.714705 12.667048 7.041158 8.081387 46 H 4.898131 7.387208 10.111250 3.882055 5.891219 47 H 6.780328 10.858664 14.518048 8.493237 9.731071 48 H 7.108233 9.845342 12.366731 6.148165 8.025854 6 7 8 9 10 6 N 0.000000 7 N 5.130198 0.000000 8 N 6.979857 2.254800 0.000000 9 N 7.612526 10.697610 12.767528 0.000000 10 C 3.203324 2.980936 4.424068 10.334114 0.000000 11 C 2.491409 4.471366 5.864632 10.046105 1.558378 12 C 3.550888 2.430184 3.603346 10.352889 1.548996 13 C 4.652130 3.361865 4.203276 11.780112 1.536037 14 C 3.034509 5.407019 6.926101 10.127850 2.553808 15 C 1.297412 4.929554 6.487561 8.869534 2.546974 16 C 5.509437 4.205278 4.389359 12.885669 2.574316 17 C 5.475698 3.644495 4.510124 12.167481 2.548399 18 C 1.379280 6.026979 7.802354 6.864838 4.411135 19 C 6.842315 5.099505 4.859809 14.184071 3.864226 20 C 6.815213 4.634873 4.968096 13.523727 3.842647 21 C 6.048907 2.199934 1.323592 12.300411 3.533917 22 C 2.314152 6.502292 7.984875 7.766181 4.791644 23 C 7.380611 5.253432 5.111360 14.449555 4.328439 24 C 2.458194 6.738525 8.669350 5.389345 5.515867 25 C 6.440593 1.321886 1.355359 11.802390 4.085028 26 C 3.736010 7.974118 9.820884 4.831786 6.818723 27 C 2.841280 6.461540 8.565905 4.832362 5.546680 28 C 4.873809 8.820757 10.747257 3.509321 7.911942 29 C 4.223879 7.475236 9.609322 3.509806 6.840837 30 C 5.069603 8.599263 10.651683 2.595181 7.922389 31 C 6.470749 9.730207 11.798267 1.159990 9.243863 32 H 3.327940 4.961094 5.978715 10.940100 2.140779 33 H 2.963424 2.720347 4.198941 9.367599 2.164664 34 H 3.990527 3.305011 3.917095 10.997052 2.197728 35 H 2.808308 5.334499 7.110455 9.347009 2.829893 36 H 4.068558 5.512300 6.830500 11.091505 2.771282 37 H 3.275045 6.411619 7.883654 10.194433 3.500352 38 H 3.769284 1.992706 4.082587 9.652325 1.934924 39 H 5.246854 3.540250 4.826743 11.463735 2.713360 40 H 7.577843 5.922273 5.387355 15.027096 4.725781 41 H 7.554697 5.218437 5.569673 13.929756 4.711382 42 H 6.374793 3.227741 2.152806 12.896429 3.924954 43 H 3.356705 7.350412 8.732259 7.730810 5.807805 44 H 7.161864 2.101101 2.150378 12.001103 4.923961 45 H 4.090999 8.430789 10.130984 5.633760 7.125991 46 H 2.472334 5.646443 7.817288 5.650043 4.743971 47 H 5.836486 9.801811 11.668862 3.492021 8.899852 48 H 4.856298 7.559698 9.748044 3.492520 7.153803 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910869 3.075600 0.000000 15 C 1.507521 2.900490 3.870881 2.495282 0.000000 16 C 3.167046 3.088357 1.393887 3.838213 4.492066 17 C 3.566955 3.638555 1.394847 3.628175 4.912570 18 C 3.672774 4.411368 5.890097 4.293255 2.217667 19 C 4.447828 4.387818 2.448940 4.861250 5.831790 20 C 4.744532 4.798097 2.438510 4.689345 6.168512 21 C 4.829744 2.528403 3.456385 6.032856 5.413939 22 C 3.915464 4.550950 6.181933 4.770535 2.436321 23 C 5.075479 5.073379 2.792502 5.193767 6.529321 24 C 4.940980 5.523127 7.020982 5.352682 3.585935 25 C 5.612396 3.475132 4.082723 6.531260 6.171740 26 C 6.160035 6.702666 8.326468 6.588455 4.722506 27 C 5.225785 5.709724 7.008737 5.442082 4.126389 28 C 7.353888 7.816246 9.424184 7.674001 5.972474 29 C 6.587165 6.980061 8.277201 6.709954 5.511085 30 C 7.538243 7.937818 9.403594 7.727627 6.302779 31 C 8.918949 9.261429 10.705319 9.041628 7.719889 32 H 1.093373 2.820527 2.635024 2.149406 2.110281 33 H 2.842357 1.091646 3.462441 4.184079 2.624487 34 H 2.746386 1.088997 2.863279 4.224672 3.072184 35 H 2.167524 4.191355 3.541638 1.090540 2.755534 36 H 2.171110 4.245546 2.704475 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726295 38 H 3.224458 2.424209 2.713717 3.780614 3.754830 39 H 3.754471 3.880305 2.130390 3.633506 4.938753 40 H 5.160772 5.067975 3.424295 5.641887 6.474506 41 H 5.625565 5.706123 3.422494 5.392030 7.024176 42 H 4.987902 2.864176 3.752759 6.272076 5.568966 43 H 4.950324 5.421576 7.181497 5.813789 3.495962 44 H 6.467541 4.458241 4.880703 7.254565 7.021169 45 H 6.338571 6.920455 8.607298 6.861656 4.845982 46 H 4.582747 5.062494 6.147608 4.727580 3.726328 47 H 8.289235 8.742015 10.415484 8.629883 6.866071 48 H 7.054318 7.379540 8.512976 7.064506 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796657 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512034 4.146758 6.838806 4.231525 4.779853 22 C 6.655485 7.280581 1.367523 8.010893 8.550742 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900458 7.769714 1.475712 9.253983 9.142557 25 C 4.684213 4.172531 7.311529 5.295703 4.835372 26 C 9.124040 9.134251 2.510025 10.489318 10.501497 27 C 8.073576 7.529096 2.484006 9.380059 8.907230 28 C 10.313298 10.122987 3.780483 11.671273 11.503101 29 C 9.392344 8.694619 3.763632 10.680609 10.061103 30 C 10.434851 9.928081 4.269692 11.759585 11.305325 31 C 11.782575 11.147454 5.704860 13.092294 12.514236 32 H 2.751662 3.850940 4.310081 3.981704 4.821155 33 H 4.138221 4.472348 3.619470 5.461280 5.724322 34 H 2.923702 4.160188 4.698446 4.202708 5.157791 35 H 4.564614 3.834070 4.109976 5.586505 4.990254 36 H 3.376049 3.006294 5.356499 4.162989 3.855161 37 H 4.557572 4.631622 4.321694 5.526000 5.585393 38 H 3.997469 2.872514 4.912989 5.045492 4.186858 39 H 3.350781 1.082977 6.587300 3.865981 2.145394 40 H 2.151584 3.865424 8.647361 1.082440 3.409944 41 H 3.839248 2.163307 8.901993 3.399854 1.083114 42 H 3.413256 4.633356 7.090268 4.059847 5.146850 43 H 7.572762 8.317653 2.212348 8.917906 9.574973 44 H 5.568685 4.711567 8.037502 6.063694 5.265605 45 H 9.261988 9.535344 2.740330 10.627870 10.875430 46 H 7.296587 6.558269 2.673216 8.560910 7.928050 47 H 11.252680 11.158005 4.654811 12.618308 12.535835 48 H 9.717658 8.765325 4.630805 10.952079 10.099501 21 22 23 24 25 21 C 0.000000 22 C 6.887661 0.000000 23 C 4.793469 8.844205 0.000000 24 C 7.842675 2.537908 9.783347 0.000000 25 C 2.091263 7.716001 5.337625 8.015527 0.000000 26 C 8.968357 3.031608 11.090591 1.400527 9.218768 27 C 7.911482 3.763480 9.721501 1.400276 7.722512 28 C 9.998751 4.411699 12.189117 2.421695 10.037701 29 C 9.059215 4.946477 10.951839 2.422007 8.677695 30 C 10.040629 5.207962 12.127608 2.794165 9.793308 31 C 11.272594 6.619174 13.399300 4.229355 10.873847 32 H 4.832719 4.221127 4.846484 5.693969 5.970460 33 H 3.238988 3.841495 6.110583 4.617076 3.884518 34 H 2.644548 4.518952 5.146546 5.956948 4.136226 35 H 6.343382 4.880545 5.735462 4.918464 6.513520 36 H 6.019937 5.791780 4.337653 6.413281 6.495697 37 H 6.910567 4.657047 5.955719 5.393457 7.551914 38 H 3.704745 5.656222 5.087457 5.588553 3.184610 39 H 4.596154 7.261514 3.369174 7.389682 4.183263 40 H 4.721941 8.516107 2.161383 9.973620 6.026178 41 H 5.584364 9.420554 2.144243 9.811926 5.309302 42 H 1.080325 6.935347 4.875569 8.213264 3.150622 43 H 7.626670 1.079884 9.814448 2.942686 8.520580 44 H 3.135517 8.553135 5.900930 8.605647 1.080409 45 H 9.184097 2.744611 11.344264 2.162192 9.659278 46 H 7.221683 4.025469 8.807196 2.146568 6.913567 47 H 10.898913 5.074873 13.184653 3.404355 11.000262 48 H 9.326561 5.884769 11.093081 3.404982 8.707088 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803858 6.149267 8.073749 7.527734 8.391017 33 H 5.757255 4.827837 6.831830 6.066402 6.965066 34 H 7.023131 6.362143 8.230361 7.672209 8.516974 35 H 6.212274 4.762125 7.163618 5.942686 7.048663 36 H 7.669781 6.422927 8.738817 7.661593 8.736425 37 H 6.492526 5.654621 7.606959 6.901249 7.786398 38 H 6.948040 5.177578 7.789656 6.253883 7.489192 39 H 8.782719 6.971059 9.663705 8.043918 9.336459 40 H 11.150944 10.207263 12.381630 11.535069 12.558635 41 H 11.193667 9.449174 12.122517 10.524428 11.819341 42 H 9.270612 8.448093 10.383201 9.653446 10.557785 43 H 2.929509 4.299332 4.257943 5.300040 5.282922 44 H 9.812638 8.162095 10.524288 8.998169 10.153023 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279433 3.311503 0.000000 34 H 9.881267 2.593546 1.778255 0.000000 35 H 8.298010 3.058455 4.283614 4.731032 0.000000 36 H 10.024119 2.492618 4.743879 4.530639 1.775885 37 H 9.105299 2.474386 4.898078 4.856640 1.774421 38 H 8.656180 4.034877 2.572570 3.479095 3.481418 39 H 10.486863 4.306806 4.508516 4.617310 3.519988 40 H 13.918056 4.511799 6.141405 4.678096 6.462067 41 H 12.964696 5.797128 6.571479 6.157617 5.546164 42 H 11.837993 4.756418 3.632101 2.540626 6.742266 43 H 6.622844 5.156465 4.671875 5.293205 5.938647 44 H 11.138385 6.907503 4.774782 5.187891 7.120398 45 H 4.583639 6.828257 6.011995 7.076060 6.644554 46 H 4.597385 5.589711 4.282803 5.827156 3.960532 47 H 2.675785 8.947615 7.746429 9.088401 8.163701 48 H 2.675810 8.059888 6.517130 8.175264 6.187991 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979974 4.815645 0.000000 39 H 3.152193 4.691199 2.393734 0.000000 40 H 4.970885 6.179650 6.022946 4.948343 0.000000 41 H 4.520042 6.286690 4.733833 2.493973 4.298048 42 H 6.246018 7.042928 4.522104 5.254216 4.318627 43 H 6.830368 5.623666 6.644710 8.319350 9.355840 44 H 7.183408 8.308058 3.708464 4.557884 6.825086 45 H 7.949712 6.655195 7.500025 9.294448 11.201732 46 H 5.631403 5.100144 4.218983 5.944186 9.440418 47 H 9.706760 8.492928 8.835934 10.724549 13.291407 48 H 7.931991 7.348955 6.309250 8.009175 11.863822 41 42 43 44 45 41 H 0.000000 42 H 6.042074 0.000000 43 H 10.463759 7.606388 0.000000 44 H 5.539908 4.166540 9.360699 0.000000 45 H 11.637186 9.364447 2.295324 10.334874 0.000000 46 H 8.426030 7.827548 4.765936 7.323078 4.294904 47 H 13.175542 11.236762 4.714740 11.497101 2.454857 48 H 10.459993 10.014372 6.315969 8.904348 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833755 0.0627197 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9415643636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8994470945 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.33D-15 for 3311. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2283 1768. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3311. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1473 401. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 4 cycles NFock= 4 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 0.000000583 -0.000003361 -0.000002307 2 9 0.000000418 -0.000002220 -0.000000396 3 9 -0.000000343 0.000001997 0.000000463 4 8 -0.000000381 0.000001759 0.000000531 5 7 0.000000448 -0.000001116 0.000003623 6 7 -0.000000358 -0.000000463 -0.000001458 7 7 -0.000000288 0.000000482 0.000004025 8 7 0.000000073 -0.000000605 0.000005398 9 7 -0.000001005 0.000001700 -0.000000245 10 6 -0.000000130 0.000000327 0.000000245 11 6 0.000000084 -0.000000573 -0.000001860 12 6 0.000000196 -0.000001360 0.000001541 13 6 -0.000000009 0.000000706 0.000000247 14 6 -0.000000320 0.000001212 -0.000002973 15 6 0.000000590 -0.000001154 -0.000002063 16 6 0.000000113 -0.000000585 -0.000000072 17 6 -0.000000342 0.000002392 0.000000538 18 6 0.000000165 -0.000001544 -0.000001893 19 6 -0.000000027 -0.000000147 -0.000000112 20 6 -0.000000504 0.000002855 0.000000649 21 6 0.000000437 -0.000002004 0.000004232 22 6 0.000000491 -0.000003276 -0.000001947 23 6 -0.000000225 0.000001551 0.000000533 24 6 0.000000095 -0.000000763 -0.000001580 25 6 0.000000214 0.000000929 0.000005470 26 6 0.000000297 -0.000001858 -0.000001937 27 6 -0.000000237 0.000000922 -0.000000752 28 6 0.000000190 -0.000001076 -0.000001695 29 6 -0.000000304 0.000001600 -0.000000638 30 6 -0.000000093 0.000000631 -0.000001046 31 6 0.000000498 0.000001588 -0.000001109 32 1 0.000000194 -0.000001335 -0.000002130 33 1 0.000000303 -0.000001581 0.000001584 34 1 0.000000499 -0.000002477 0.000001095 35 1 -0.000000423 0.000002171 -0.000002721 36 1 -0.000000388 0.000001742 -0.000003038 37 1 -0.000000210 0.000000710 -0.000004409 38 1 -0.000000238 0.000001669 0.000001914 39 1 -0.000000596 0.000003396 0.000000807 40 1 0.000000208 -0.000001167 -0.000000205 41 1 -0.000000714 0.000004214 0.000000927 42 1 0.000000587 -0.000002868 0.000003731 43 1 0.000000701 -0.000004333 -0.000002303 44 1 -0.000000154 0.000001653 0.000006523 45 1 0.000000467 -0.000003014 -0.000002607 46 1 -0.000000314 0.000001605 -0.000000472 47 1 0.000000259 -0.000001792 -0.000002105 48 1 -0.000000507 0.000002861 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006523 RMS 0.000001805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000760 RMS 0.000000088 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 123 124 125 127 163 DE= -1.23D-11 DEPred=-1.93D-11 R= 6.35D-01 Trust test= 6.35D-01 RLast= 9.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00299 0.00359 0.00484 0.00503 0.00568 Eigenvalues --- 0.00800 0.00988 0.01203 0.01483 0.01504 Eigenvalues --- 0.01707 0.01854 0.01920 0.02078 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02222 0.02227 0.02245 0.02255 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02477 Eigenvalues --- 0.02515 0.02601 0.02785 0.03660 0.03967 Eigenvalues --- 0.05020 0.05163 0.05311 0.05514 0.05618 Eigenvalues --- 0.05699 0.05986 0.06393 0.06538 0.06935 Eigenvalues --- 0.08100 0.08334 0.08431 0.09328 0.12303 Eigenvalues --- 0.14636 0.15153 0.15508 0.15904 0.15975 Eigenvalues --- 0.15994 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16041 0.16110 0.16180 0.16476 0.16898 Eigenvalues --- 0.17338 0.19485 0.21784 0.22130 0.22243 Eigenvalues --- 0.22862 0.23166 0.23284 0.24067 0.24095 Eigenvalues --- 0.24677 0.24766 0.24897 0.24975 0.25079 Eigenvalues --- 0.25571 0.25887 0.26345 0.26977 0.27656 Eigenvalues --- 0.28782 0.29476 0.30046 0.31444 0.31824 Eigenvalues --- 0.32722 0.33303 0.33745 0.34508 0.34525 Eigenvalues --- 0.34598 0.34692 0.34876 0.35004 0.35214 Eigenvalues --- 0.35473 0.35492 0.35578 0.35616 0.35668 Eigenvalues --- 0.35744 0.35794 0.36062 0.36073 0.36571 Eigenvalues --- 0.37083 0.40683 0.41658 0.42351 0.42694 Eigenvalues --- 0.42974 0.43719 0.44335 0.46087 0.46591 Eigenvalues --- 0.46749 0.46984 0.47636 0.47871 0.48009 Eigenvalues --- 0.48311 0.49291 0.50034 0.50524 0.52255 Eigenvalues --- 0.52557 0.53730 0.55692 0.56535 0.61346 Eigenvalues --- 0.63942 0.66787 1.32429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-8.06374137D-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= 2.98965488D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003645 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 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2.61910 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.13064 D102 0.02405 -0.00000 0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11917 -0.00000 0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 -0.00000 -0.00000 3.13695 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 3.12347 0.00000 0.00000 0.00000 0.00000 3.12347 D112 -0.01142 0.00000 0.00000 0.00000 0.00000 -0.01142 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 3.14001 0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.180905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763095 -1.701409 2.596214 2 9 0 -3.549698 -0.999445 1.766628 3 9 0 -6.991871 -0.956879 -1.398883 4 8 0 -0.814830 0.236337 -1.265756 5 7 0 -2.119058 2.019092 0.700595 6 7 0 1.555738 -1.052738 0.249912 7 7 0 -1.848852 2.725711 -0.421695 8 7 0 -3.658650 3.572107 0.623471 9 7 0 8.633010 0.990608 -1.670378 10 6 0 -1.514118 -0.222434 -0.134663 11 6 0 -0.878726 -1.580937 0.288765 12 6 0 -1.367051 0.817484 1.003902 13 6 0 -2.998750 -0.433055 -0.467700 14 6 0 -0.818894 -2.561906 -0.886638 15 6 0 0.489463 -1.408487 0.897814 16 6 0 -3.943046 -0.805915 0.487393 17 6 0 -3.470898 -0.247724 -1.767057 18 6 0 2.658965 -0.984285 1.074907 19 6 0 -5.286149 -0.988216 0.208252 20 6 0 -4.810062 -0.420026 -2.100278 21 6 0 -3.203645 2.529731 1.300466 22 6 0 2.417499 -1.300405 2.383296 23 6 0 -5.695411 -0.787368 -1.100593 24 6 0 3.954003 -0.573948 0.498516 25 6 0 -2.799193 3.644534 -0.422037 26 6 0 5.152193 -0.726451 1.207430 27 6 0 3.990402 -0.017014 -0.785725 28 6 0 6.357601 -0.323689 0.655665 29 6 0 5.190418 0.387248 -1.349050 30 6 0 6.379638 0.236290 -0.627170 31 6 0 7.625822 0.653178 -1.204235 32 1 0 -1.530256 -1.997721 1.061594 33 1 0 -0.312881 1.081547 1.107285 34 1 0 -1.734997 0.429369 1.952531 35 1 0 -0.160210 -2.178878 -1.666832 36 1 0 -1.815021 -2.714667 -1.308646 37 1 0 -0.436363 -3.527137 -0.546784 38 1 0 -1.012601 1.183166 -1.366208 39 1 0 -2.758061 0.032930 -2.532521 40 1 0 -5.983067 -1.274509 0.985437 41 1 0 -5.163971 -0.273723 -3.113431 42 1 0 -3.612973 2.120612 2.212702 43 1 0 3.102399 -1.307201 3.218171 44 1 0 -2.866854 4.390501 -1.200650 45 1 0 5.152722 -1.174070 2.194984 46 1 0 3.064102 0.097037 -1.336044 47 1 0 7.280621 -0.446553 1.210565 48 1 0 5.210065 0.820124 -2.342746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447600 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599949 4.266381 6.292640 0.000000 5 N 5.073688 3.506383 6.083463 2.957323 0.000000 6 N 2.560116 5.326231 8.705707 3.094925 4.810756 7 N 5.960658 4.643104 6.400547 2.824646 1.353460 8 N 7.159156 4.713572 5.975951 4.773243 2.188183 9 N 9.348065 12.813730 15.748121 9.486534 11.058311 10 C 3.851073 2.891754 5.669519 1.406714 2.467397 11 C 2.834504 3.107459 6.372452 2.392301 3.829913 12 C 3.663032 2.940566 6.368700 2.407079 1.449611 13 C 5.014756 2.369928 4.133583 2.419605 2.855135 14 C 3.920893 4.115628 6.398761 2.823812 5.019490 15 C 1.745063 4.151743 7.838949 3.014575 4.311795 16 C 5.234195 1.352264 3.588337 3.734375 3.369430 17 C 6.251242 3.613616 3.610499 2.745962 3.613202 18 C 2.534357 6.247095 9.962882 4.363013 5.655960 19 C 6.542504 2.333222 2.343790 4.864660 4.395085 20 C 7.399937 4.108187 2.353817 4.133898 4.586468 21 C 5.942772 3.576611 5.813225 4.189462 1.340495 22 C 1.715573 6.006521 10.146878 5.111273 5.867784 23 C 7.497610 3.587480 1.341089 4.989520 4.889866 24 C 3.981633 7.621986 11.115705 5.148882 6.606569 25 C 7.097805 5.188453 6.301252 4.033034 2.089245 26 C 4.705682 8.724112 12.422731 6.530619 7.788837 27 C 4.968924 8.020771 11.039457 4.835791 6.609113 28 C 6.079666 9.992269 13.521482 7.446426 8.794565 29 C 6.287192 9.381897 12.256317 6.007721 7.764817 30 C 6.759470 10.288295 13.446801 7.222754 8.784599 31 C 8.190514 11.681157 14.707382 8.451162 10.022813 32 H 2.775306 2.360460 6.080011 3.304453 4.075757 33 H 3.334588 3.904131 7.419229 2.568590 2.075250 34 H 3.345894 2.317155 6.386578 3.352811 2.059628 35 H 4.387941 4.966723 6.945262 2.534296 5.202379 36 H 4.787621 3.925354 5.467882 3.116191 5.151501 37 H 3.827587 4.629682 7.092741 3.850182 5.928581 38 H 5.212932 4.584246 6.350790 0.972465 2.488914 39 H 6.458359 4.491678 4.493329 2.328564 3.847883 40 H 6.948925 2.570449 2.608363 5.836197 5.085225 41 H 8.352751 5.191101 2.597613 4.752798 5.392151 42 H 5.822792 3.152418 5.825071 4.845593 2.128041 43 H 2.452463 6.815577 11.105593 6.150837 6.683265 44 H 8.043885 6.190519 6.756444 4.633802 3.130097 45 H 4.439358 8.714706 12.667051 7.041140 8.081353 46 H 4.898132 7.387232 10.111245 3.882070 5.891294 47 H 6.780327 10.858670 14.518047 8.493223 9.731056 48 H 7.108235 9.845366 12.366723 6.148177 8.025926 6 7 8 9 10 6 N 0.000000 7 N 5.130201 0.000000 8 N 6.979869 2.254800 0.000000 9 N 7.612526 10.697627 12.767567 0.000000 10 C 3.203329 2.980938 4.424062 10.334122 0.000000 11 C 2.491409 4.471366 5.864628 10.046104 1.558379 12 C 3.550905 2.430183 3.603346 10.352921 1.548996 13 C 4.652133 3.361872 4.203265 11.780114 1.536037 14 C 3.034504 5.407022 6.926092 10.127838 2.553807 15 C 1.297411 4.929545 6.487559 8.869533 2.546972 16 C 5.509441 4.205291 4.389359 12.885676 2.574315 17 C 5.475698 3.644495 4.510097 12.167472 2.548399 18 C 1.379280 6.026965 7.802356 6.864839 4.411133 19 C 6.842318 5.099519 4.859805 14.184075 3.864225 20 C 6.815213 4.634875 4.968066 13.523716 3.842647 21 C 6.048924 2.199934 1.323593 12.300456 3.533909 22 C 2.314152 6.502256 7.984856 7.766183 4.791633 23 C 7.380612 5.253440 5.111341 14.449550 4.328439 24 C 2.458194 6.738521 8.669363 5.389345 5.515870 25 C 6.440597 1.321886 1.355359 11.802412 4.085026 26 C 3.736013 7.974090 9.820873 4.831786 6.818720 27 C 2.841277 6.461575 8.565956 4.832362 5.546694 28 C 4.873811 8.820738 10.747257 3.509322 7.911942 29 C 4.223877 7.475274 9.609379 3.509806 6.840851 30 C 5.069603 8.599273 10.651714 2.595181 7.922397 31 C 6.470750 9.730221 11.798303 1.159990 9.243872 32 H 3.327939 4.961094 5.978711 10.940098 2.140779 33 H 2.963443 2.720342 4.198944 9.367638 2.164664 34 H 3.990550 3.305011 3.917096 10.997091 2.197729 35 H 2.808305 5.334499 7.110443 9.346998 2.829891 36 H 4.068554 5.512309 6.830488 11.091495 2.771283 37 H 3.275033 6.411621 7.883647 10.194411 3.500352 38 H 3.769280 1.992704 4.082577 9.652326 1.934924 39 H 5.246853 3.540243 4.826709 11.463722 2.713361 40 H 7.577847 5.922290 5.387358 15.027103 4.725780 41 H 7.554696 5.218435 5.569636 13.929738 4.711382 42 H 6.374815 3.227741 2.152807 12.896485 3.924944 43 H 3.356706 7.350367 8.732233 7.730814 5.807791 44 H 7.161864 2.101101 2.150378 12.001116 4.923961 45 H 4.091005 8.430738 10.130949 5.633760 7.125982 46 H 2.472327 5.646511 7.817366 5.650042 4.743994 47 H 5.836489 9.801776 11.668846 3.492022 8.899848 48 H 4.856294 7.559763 9.748126 3.492520 7.153823 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900490 3.870882 2.495284 0.000000 16 C 3.167044 3.088358 1.393887 3.838201 4.492068 17 C 3.566961 3.638551 1.394847 3.628181 4.912572 18 C 3.672774 4.411374 5.890096 4.293256 2.217667 19 C 4.447828 4.387817 2.448940 4.861239 5.831794 20 C 4.744538 4.798092 2.438510 4.689349 6.168515 21 C 4.829739 2.528403 3.456370 6.032846 5.413940 22 C 3.915464 4.550933 6.181928 4.770544 2.436321 23 C 5.075482 5.073376 2.792502 5.193763 6.529325 24 C 4.940980 5.523143 7.020983 5.352679 3.585935 25 C 5.612395 3.475132 4.082724 6.531258 6.171732 26 C 6.160038 6.702664 8.326465 6.588467 4.722508 27 C 5.225781 5.709768 7.008743 5.442057 4.126387 28 C 7.353891 7.816252 9.424182 7.674008 5.972475 29 C 6.587161 6.980106 8.277207 6.709930 5.511083 30 C 7.538242 7.937845 9.403596 7.727619 6.302779 31 C 8.918949 9.261459 10.705322 9.041618 7.719889 32 H 1.093373 2.820521 2.635032 2.149406 2.110281 33 H 2.842353 1.091646 3.462439 4.184080 2.624481 34 H 2.746388 1.088997 2.863279 4.224671 3.072192 35 H 2.167523 4.191357 3.541628 1.090540 2.755537 36 H 2.171109 4.245545 2.704471 1.092564 3.447495 37 H 2.163682 4.706011 4.018137 1.092475 2.726297 38 H 3.224457 2.424208 2.713720 3.780618 3.754818 39 H 3.754480 3.880300 2.130390 3.633521 4.938754 40 H 5.160770 5.067976 3.424295 5.641873 6.474510 41 H 5.625573 5.706117 3.422494 5.392039 7.024179 42 H 4.987896 2.864176 3.752737 6.272062 5.568973 43 H 4.950324 5.421554 7.181490 5.813801 3.495962 44 H 6.467541 4.458241 4.880707 7.254565 7.021159 45 H 6.338578 6.920434 8.607293 6.861682 4.845987 46 H 4.582739 5.062560 6.147618 4.727537 3.726324 47 H 8.289239 8.742010 10.415481 8.629897 6.866073 48 H 7.054312 7.379602 8.512984 7.064469 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630500 6.796653 0.000000 19 C 1.383863 2.783039 7.992242 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512028 4.146731 6.838815 4.231514 4.779822 22 C 6.655486 7.280575 1.367523 8.010897 8.550739 23 C 2.364915 2.384082 8.635228 1.385969 1.384973 24 C 7.900463 7.769709 1.475712 9.253987 9.142552 25 C 4.684225 4.172521 7.311518 5.295714 4.835363 26 C 9.124042 9.134245 2.510026 10.489321 10.501493 27 C 8.073586 7.529092 2.484006 9.380065 8.907224 28 C 10.313301 10.122980 3.780484 11.671276 11.503095 29 C 9.392355 8.694613 3.763632 10.680615 10.061095 30 C 10.434858 9.928075 4.269693 11.759589 11.305317 31 C 11.782583 11.147447 5.704861 13.092298 12.514226 32 H 2.751665 3.850953 4.310081 3.981711 4.821170 33 H 4.138221 4.472344 3.619472 5.461279 5.724318 34 H 2.923703 4.160185 4.698461 4.202706 5.157786 35 H 4.564599 3.834065 4.109979 5.586489 4.990247 36 H 3.376030 3.006306 5.356501 4.162972 3.855169 37 H 4.557564 4.631632 4.321693 5.525995 5.585403 38 H 3.997473 2.872516 4.912971 5.045497 4.186860 39 H 3.350781 1.082977 6.587293 3.865981 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409944 41 H 3.839248 2.163307 8.901988 3.399854 1.083114 42 H 3.413239 4.633323 7.090287 4.059822 5.146811 43 H 7.572763 8.317645 2.212349 8.917909 9.574968 44 H 5.568700 4.711562 8.037485 6.063711 5.265602 45 H 9.261987 9.535339 2.740331 10.627872 10.875428 46 H 7.296600 6.558266 2.673215 8.560918 7.928044 47 H 11.252681 11.157998 4.654811 12.618310 12.535829 48 H 9.717671 8.765319 4.630805 10.952086 10.099491 21 22 23 24 25 21 C 0.000000 22 C 6.887650 0.000000 23 C 4.793446 8.844207 0.000000 24 C 7.842695 2.537909 9.783347 0.000000 25 C 2.091263 7.715969 5.337627 8.015526 0.000000 26 C 8.968356 3.031606 11.090590 1.400527 9.218742 27 C 7.911537 3.763483 9.721499 1.400276 7.722551 28 C 9.998760 4.411699 12.189115 2.421695 10.037684 29 C 9.059275 4.946480 10.951836 2.422008 8.677738 30 C 10.040666 5.207964 12.127605 2.794166 9.793322 31 C 11.272636 6.619176 13.399296 4.229356 10.873866 32 H 4.832713 4.221127 4.846495 5.693969 5.970460 33 H 3.238993 3.841467 6.110580 4.617094 3.884517 34 H 2.644549 4.518948 5.146542 5.956972 4.136227 35 H 6.343371 4.880557 5.735449 4.918463 6.513515 36 H 6.019922 5.791788 4.337648 6.413279 6.495699 37 H 6.910560 4.657063 5.955721 5.393449 7.551913 38 H 3.704736 5.656190 5.087461 5.588541 3.184604 39 H 4.596124 7.261505 3.369174 7.389674 4.183243 40 H 4.721936 8.516113 2.161382 9.973627 6.026195 41 H 5.584329 9.420550 2.144243 9.811918 5.309286 42 H 1.080325 6.935348 4.875532 8.213295 3.150623 43 H 7.626653 1.079884 9.814449 2.942687 8.520538 44 H 3.135518 8.553097 5.900938 8.605638 1.080409 45 H 9.184072 2.744607 11.344265 2.162193 9.659228 46 H 7.221762 4.025473 8.807195 2.146568 6.913637 47 H 10.898908 5.074872 13.184650 3.404355 11.000229 48 H 9.326643 5.884772 11.093077 3.404982 8.707159 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149264 8.073751 7.527731 8.391016 33 H 5.757249 4.827894 6.831835 6.066459 6.965099 34 H 7.023139 6.362192 8.230376 7.672260 8.517009 35 H 6.212290 4.762099 7.163629 5.942660 7.048656 36 H 7.669792 6.422905 8.738824 7.661572 8.736418 37 H 6.492540 5.654583 7.606965 6.901210 7.786380 38 H 6.948016 5.177589 7.789637 6.253896 7.489189 39 H 8.782711 6.971050 9.663695 8.043908 9.336448 40 H 11.150949 10.207271 12.381635 11.535078 12.558642 41 H 11.193661 9.449162 12.122508 10.524414 11.819328 42 H 9.270625 8.448155 10.383223 9.653513 10.557832 43 H 2.929506 4.299338 4.257942 5.300046 5.282925 44 H 9.812602 8.162127 10.524261 8.998205 10.153028 45 H 1.084263 3.402115 2.131756 3.872894 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279470 3.311492 0.000000 34 H 9.881305 2.593540 1.778255 0.000000 35 H 8.298001 3.058455 4.283620 4.731035 0.000000 36 H 10.024111 2.492617 4.743879 4.530634 1.775885 37 H 9.105279 2.474387 4.898077 4.856641 1.774421 38 H 8.656181 4.034876 2.572567 3.479094 3.481420 39 H 10.486852 4.306821 4.508513 4.617306 3.519992 40 H 13.918064 4.511802 6.141405 4.678095 6.462049 41 H 12.964681 5.797144 6.571474 6.157611 5.546160 42 H 11.838046 4.756409 3.632108 2.540628 6.742253 43 H 6.622848 5.156466 4.671840 5.293195 5.938660 44 H 11.138395 6.907504 4.774780 5.187892 7.120393 45 H 4.583639 6.828263 6.011964 7.076049 6.644585 46 H 4.597385 5.589706 4.282889 5.827223 3.960480 47 H 2.675786 8.947618 7.746421 9.088406 8.163720 48 H 2.675810 8.059882 6.517207 8.175327 6.187950 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979987 4.815647 0.000000 39 H 3.152219 4.691216 2.393733 0.000000 40 H 4.970863 6.179640 6.022951 4.948343 0.000000 41 H 4.520058 6.286704 4.733834 2.493972 4.298048 42 H 6.245995 7.042917 4.522095 5.254183 4.318608 43 H 6.830377 5.623686 6.644673 8.319339 9.355847 44 H 7.183414 8.308058 3.708459 4.557866 6.825108 45 H 7.949736 6.655230 7.499991 9.294441 11.201736 46 H 5.631366 5.100081 4.219016 5.944178 9.440429 47 H 9.706775 8.492946 8.835908 10.724539 13.291412 48 H 7.931957 7.348899 6.309278 8.009164 11.863831 41 42 43 44 45 41 H 0.000000 42 H 6.042031 0.000000 43 H 10.463753 7.606385 0.000000 44 H 5.539898 4.166541 9.360650 0.000000 45 H 11.637184 9.364436 2.295313 10.334814 0.000000 46 H 8.426017 7.827630 4.765944 7.323142 4.294904 47 H 13.175533 11.236771 4.714736 11.497057 2.454856 48 H 10.459975 10.014459 6.315977 8.904415 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9420789715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8999616699 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 949. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3121 594. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000530 -0.000003555 -0.000002276 2 9 0.000000354 -0.000002289 -0.000000378 3 9 -0.000000340 0.000001997 0.000000447 4 8 -0.000000180 0.000001552 0.000000684 5 7 0.000000027 -0.000000692 0.000002947 6 7 0.000000364 -0.000000349 -0.000001765 7 7 0.000000215 0.000000655 0.000004230 8 7 0.000000409 -0.000000875 0.000005860 9 7 0.000000244 0.000002118 -0.000000825 10 6 0.000000058 0.000000064 0.000000108 11 6 -0.000000010 -0.000000230 -0.000001662 12 6 0.000000316 -0.000001272 0.000001467 13 6 -0.000000201 0.000000616 0.000000235 14 6 -0.000000218 0.000001108 -0.000003132 15 6 -0.000000190 -0.000001282 -0.000001663 16 6 0.000000094 -0.000000540 -0.000000031 17 6 -0.000000457 0.000002374 0.000000620 18 6 0.000000288 -0.000001496 -0.000001685 19 6 0.000000065 -0.000000174 0.000000138 20 6 -0.000000460 0.000002862 0.000000674 21 6 0.000000325 -0.000001371 0.000004110 22 6 0.000000533 -0.000003192 -0.000002310 23 6 -0.000000291 0.000001582 0.000000265 24 6 0.000000113 -0.000000828 -0.000001505 25 6 -0.000000158 0.000000318 0.000005575 26 6 0.000000237 -0.000001674 -0.000002078 27 6 -0.000000113 0.000000855 -0.000000866 28 6 0.000000117 -0.000001061 -0.000001828 29 6 -0.000000267 0.000001595 -0.000000487 30 6 -0.000000159 0.000000594 -0.000001005 31 6 -0.000000921 0.000001115 -0.000000454 32 1 0.000000196 -0.000001432 -0.000002181 33 1 0.000000281 -0.000001390 0.000001632 34 1 0.000000437 -0.000002613 0.000001059 35 1 -0.000000442 0.000002150 -0.000002697 36 1 -0.000000347 0.000001730 -0.000003032 37 1 -0.000000217 0.000000685 -0.000004421 38 1 -0.000000295 0.000001898 0.000001890 39 1 -0.000000543 0.000003348 0.000000778 40 1 0.000000191 -0.000001158 -0.000000179 41 1 -0.000000706 0.000004186 0.000000944 42 1 0.000000559 -0.000002818 0.000003724 43 1 0.000000712 -0.000004360 -0.000002309 44 1 -0.000000138 0.000001601 0.000006551 45 1 0.000000486 -0.000003098 -0.000002595 46 1 -0.000000278 0.000001666 -0.000000439 47 1 0.000000281 -0.000001853 -0.000002153 48 1 -0.000000501 0.000002932 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006551 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 0.000000679 RMS 0.000000077 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 123 124 125 127 164 DE= 8.19D-12 DEPred=-2.18D-11 R=-3.75D-01 Trust test=-3.75D-01 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00280 0.00338 0.00489 0.00503 0.00571 Eigenvalues --- 0.00805 0.00995 0.01204 0.01496 0.01505 Eigenvalues --- 0.01709 0.01855 0.01926 0.02078 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02220 0.02227 0.02247 0.02254 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02477 Eigenvalues --- 0.02515 0.02611 0.02789 0.03661 0.03970 Eigenvalues --- 0.05023 0.05165 0.05303 0.05512 0.05618 Eigenvalues --- 0.05699 0.05990 0.06405 0.06538 0.06929 Eigenvalues --- 0.08103 0.08341 0.08431 0.09328 0.12308 Eigenvalues --- 0.14637 0.15152 0.15512 0.15904 0.15974 Eigenvalues --- 0.15994 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16042 0.16110 0.16178 0.16476 0.16887 Eigenvalues --- 0.17334 0.19487 0.21755 0.22123 0.22241 Eigenvalues --- 0.22862 0.23171 0.23282 0.24066 0.24097 Eigenvalues --- 0.24686 0.24777 0.24898 0.24976 0.25078 Eigenvalues --- 0.25571 0.25887 0.26346 0.26978 0.27660 Eigenvalues --- 0.28781 0.29476 0.30049 0.31452 0.31819 Eigenvalues --- 0.32722 0.33303 0.33743 0.34508 0.34525 Eigenvalues --- 0.34598 0.34692 0.34876 0.35005 0.35212 Eigenvalues --- 0.35473 0.35492 0.35579 0.35616 0.35669 Eigenvalues --- 0.35744 0.35794 0.36062 0.36073 0.36570 Eigenvalues --- 0.37084 0.40681 0.41662 0.42363 0.42698 Eigenvalues --- 0.42975 0.43719 0.44336 0.46087 0.46609 Eigenvalues --- 0.46745 0.46980 0.47638 0.47873 0.48015 Eigenvalues --- 0.48310 0.49290 0.50041 0.50515 0.52253 Eigenvalues --- 0.52559 0.53726 0.55696 0.56535 0.61353 Eigenvalues --- 0.63936 0.66648 1.32364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-6.35820624D-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= 2.79503180D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003604 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 -0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91076 A14 1.92111 -0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 -0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96069 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 -0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 -0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 0.00000 0.00000 -0.00000 -0.00000 1.91847 A33 1.90018 -0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 -0.00000 0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18401 0.00000 0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A44 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A45 2.00376 -0.00000 0.00000 0.00000 0.00000 2.00376 A46 2.07385 -0.00000 0.00000 0.00000 0.00000 2.07385 A47 2.20548 0.00000 0.00000 -0.00000 -0.00000 2.20548 A48 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 A49 2.11168 0.00000 0.00000 -0.00000 -0.00000 2.11168 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06630 0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12003 -0.00000 0.00000 0.00000 0.00000 2.12003 A53 2.09686 -0.00000 0.00000 -0.00000 -0.00000 2.09686 A54 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21416 -0.00000 0.00000 -0.00000 -0.00000 2.21416 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11087 -0.00000 0.00000 0.00000 0.00000 2.11087 A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25126 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08399 -0.00000 0.00000 0.00000 0.00000 2.08399 A62 2.13095 -0.00000 0.00000 -0.00000 -0.00000 2.13095 A63 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12366 -0.00000 0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 -0.00000 0.00000 -0.00000 -0.00000 2.15687 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A74 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A75 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A76 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A77 2.09560 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-0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.855318D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763097 -1.701446 2.596207 2 9 0 -3.549691 -0.999408 1.766641 3 9 0 -6.991879 -0.956886 -1.398854 4 8 0 -0.814835 0.236321 -1.265776 5 7 0 -2.119046 2.019099 0.700568 6 7 0 1.555734 -1.052733 0.249914 7 7 0 -1.848857 2.725703 -0.421734 8 7 0 -3.658628 3.572124 0.623458 9 7 0 8.633003 0.990648 -1.670349 10 6 0 -1.514116 -0.222436 -0.134674 11 6 0 -0.878729 -1.580938 0.288763 12 6 0 -1.367038 0.817492 1.003880 13 6 0 -2.998752 -0.433057 -0.467698 14 6 0 -0.818897 -2.561915 -0.886635 15 6 0 0.489460 -1.408493 0.897812 16 6 0 -3.943045 -0.805898 0.487406 17 6 0 -3.470905 -0.247748 -1.767056 18 6 0 2.658963 -0.984297 1.074908 19 6 0 -5.286149 -0.988199 0.208274 20 6 0 -4.810072 -0.420053 -2.100268 21 6 0 -3.203617 2.529755 1.300457 22 6 0 2.417500 -1.300440 2.383291 23 6 0 -5.695417 -0.787373 -1.100573 24 6 0 3.954000 -0.573949 0.498521 25 6 0 -2.799193 3.644530 -0.422069 26 6 0 5.152195 -0.726498 1.207416 27 6 0 3.990392 -0.016960 -0.785695 28 6 0 6.357602 -0.323726 0.655657 29 6 0 5.190407 0.387314 -1.349015 30 6 0 6.379633 0.236310 -0.627153 31 6 0 7.625815 0.653209 -1.204212 32 1 0 -1.530262 -1.997717 1.061592 33 1 0 -0.312867 1.081555 1.107251 34 1 0 -1.734977 0.429386 1.952515 35 1 0 -0.160208 -2.178895 -1.666828 36 1 0 -1.815023 -2.714673 -1.308647 37 1 0 -0.436373 -3.527146 -0.546774 38 1 0 -1.012609 1.183148 -1.366239 39 1 0 -2.758070 0.032889 -2.532529 40 1 0 -5.983065 -1.274476 0.985467 41 1 0 -5.163984 -0.273768 -3.113423 42 1 0 -3.612929 2.120650 2.212706 43 1 0 3.102403 -1.307250 3.218163 44 1 0 -2.866866 4.390488 -1.200691 45 1 0 5.152728 -1.174163 2.194950 46 1 0 3.064089 0.097127 -1.336000 47 1 0 7.280627 -0.446627 1.210541 48 1 0 5.210049 0.820235 -2.342691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599970 4.266383 6.292640 0.000000 5 N 5.073722 3.506372 6.083466 2.957326 0.000000 6 N 2.560116 5.326225 8.705706 3.094927 4.810744 7 N 5.960698 4.643089 6.400538 2.824647 1.353460 8 N 7.159185 4.713559 5.975971 4.773253 2.188183 9 N 9.348064 12.813714 15.748128 9.486534 11.058279 10 C 3.851088 2.891756 5.669519 1.406714 2.467398 11 C 2.834504 3.107466 6.372448 2.392301 3.829914 12 C 3.663063 2.940562 6.368703 2.407079 1.449612 13 C 5.014762 2.369928 4.133583 2.419606 2.855136 14 C 3.920880 4.115645 6.398764 2.823808 5.019491 15 C 1.745062 4.151741 7.838945 3.014584 4.311797 16 C 5.234197 1.352264 3.588337 3.734376 3.369424 17 C 6.251246 3.613616 3.610499 2.745963 3.613210 18 C 2.534357 6.247088 9.962881 4.363024 5.655960 19 C 6.542501 2.333222 2.343790 4.864661 4.395081 20 C 7.399936 4.108187 2.353817 4.133899 4.586476 21 C 5.942798 3.576602 5.813249 4.189471 1.340496 22 C 1.715573 6.006517 10.146875 5.111293 5.867806 23 C 7.497607 3.587481 1.341089 4.989521 4.889869 24 C 3.981632 7.621976 11.115706 5.148890 6.606558 25 C 7.097842 5.188436 6.301250 4.033040 2.089244 26 C 4.705682 8.724106 12.422731 6.530632 7.788848 27 C 4.968923 8.020753 11.039461 4.835787 6.609066 28 C 6.079666 9.992261 13.521484 7.446436 8.794567 29 C 6.287191 9.381877 12.256322 6.007716 7.764768 30 C 6.759469 10.288280 13.446805 7.222756 8.784573 31 C 8.190512 11.681140 14.707388 8.451163 10.022782 32 H 2.775304 2.360468 6.079999 3.304452 4.075760 33 H 3.334634 3.904130 7.419232 2.568589 2.075250 34 H 3.345916 2.317151 6.386583 3.352810 2.059629 35 H 4.387928 4.966739 6.945275 2.534294 5.202381 36 H 4.787610 3.925380 5.467887 3.116181 5.151503 37 H 3.827562 4.629697 7.092738 3.850180 5.928582 38 H 5.212964 4.584242 6.350785 0.972465 2.488918 39 H 6.458364 4.491678 4.493329 2.328564 3.847896 40 H 6.948919 2.570448 2.608363 5.836198 5.085219 41 H 8.352750 5.191101 2.597613 4.752798 5.392163 42 H 5.822808 3.152417 5.825108 4.845603 2.128041 43 H 2.452463 6.815573 11.105590 6.150860 6.683294 44 H 8.043924 6.190500 6.756435 4.633807 3.130096 45 H 4.439358 8.714705 12.667048 7.041158 8.081386 46 H 4.898131 7.387209 10.111250 3.882055 5.891220 47 H 6.780328 10.858664 14.518048 8.493237 9.731071 48 H 7.108233 9.845342 12.366731 6.148165 8.025855 6 7 8 9 10 6 N 0.000000 7 N 5.130198 0.000000 8 N 6.979857 2.254800 0.000000 9 N 7.612526 10.697610 12.767528 0.000000 10 C 3.203324 2.980936 4.424068 10.334114 0.000000 11 C 2.491409 4.471366 5.864632 10.046105 1.558378 12 C 3.550888 2.430184 3.603346 10.352889 1.548996 13 C 4.652130 3.361865 4.203276 11.780112 1.536037 14 C 3.034509 5.407019 6.926101 10.127850 2.553808 15 C 1.297412 4.929554 6.487561 8.869534 2.546974 16 C 5.509437 4.205278 4.389359 12.885669 2.574316 17 C 5.475698 3.644495 4.510124 12.167480 2.548398 18 C 1.379280 6.026979 7.802354 6.864838 4.411135 19 C 6.842315 5.099505 4.859809 14.184071 3.864226 20 C 6.815213 4.634873 4.968096 13.523726 3.842647 21 C 6.048907 2.199934 1.323592 12.300411 3.533917 22 C 2.314152 6.502292 7.984875 7.766181 4.791644 23 C 7.380611 5.253432 5.111360 14.449554 4.328439 24 C 2.458194 6.738525 8.669350 5.389345 5.515867 25 C 6.440593 1.321886 1.355359 11.802390 4.085028 26 C 3.736010 7.974118 9.820884 4.831786 6.818723 27 C 2.841280 6.461540 8.565906 4.832362 5.546680 28 C 4.873809 8.820757 10.747257 3.509321 7.911942 29 C 4.223879 7.475236 9.609322 3.509806 6.840837 30 C 5.069603 8.599263 10.651684 2.595181 7.922390 31 C 6.470749 9.730207 11.798267 1.159990 9.243863 32 H 3.327940 4.961094 5.978715 10.940100 2.140779 33 H 2.963424 2.720346 4.198941 9.367600 2.164664 34 H 3.990527 3.305011 3.917095 10.997053 2.197728 35 H 2.808308 5.334499 7.110455 9.347009 2.829893 36 H 4.068558 5.512300 6.830500 11.091505 2.771282 37 H 3.275045 6.411619 7.883654 10.194433 3.500352 38 H 3.769284 1.992706 4.082587 9.652325 1.934924 39 H 5.246854 3.540250 4.826742 11.463735 2.713360 40 H 7.577843 5.922274 5.387355 15.027096 4.725781 41 H 7.554697 5.218437 5.569673 13.929755 4.711382 42 H 6.374794 3.227741 2.152806 12.896429 3.924954 43 H 3.356705 7.350411 8.732258 7.730810 5.807805 44 H 7.161864 2.101101 2.150378 12.001103 4.923961 45 H 4.090999 8.430788 10.130983 5.633760 7.125991 46 H 2.472334 5.646444 7.817288 5.650043 4.743971 47 H 5.836486 9.801810 11.668861 3.492021 8.899852 48 H 4.856298 7.559699 9.748044 3.492520 7.153804 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910869 3.075599 0.000000 15 C 1.507521 2.900490 3.870881 2.495282 0.000000 16 C 3.167046 3.088357 1.393887 3.838213 4.492066 17 C 3.566955 3.638555 1.394847 3.628175 4.912570 18 C 3.672774 4.411368 5.890097 4.293255 2.217667 19 C 4.447828 4.387818 2.448940 4.861249 5.831790 20 C 4.744532 4.798097 2.438510 4.689345 6.168512 21 C 4.829744 2.528403 3.456384 6.032856 5.413939 22 C 3.915464 4.550949 6.181932 4.770535 2.436321 23 C 5.075479 5.073379 2.792502 5.193766 6.529321 24 C 4.940980 5.523128 7.020982 5.352682 3.585935 25 C 5.612396 3.475132 4.082723 6.531260 6.171740 26 C 6.160035 6.702666 8.326467 6.588456 4.722506 27 C 5.225785 5.709724 7.008737 5.442081 4.126389 28 C 7.353888 7.816246 9.424184 7.674001 5.972474 29 C 6.587165 6.980061 8.277201 6.709954 5.511085 30 C 7.538243 7.937818 9.403594 7.727627 6.302779 31 C 8.918949 9.261429 10.705319 9.041628 7.719889 32 H 1.093373 2.820527 2.635025 2.149406 2.110281 33 H 2.842357 1.091646 3.462441 4.184079 2.624487 34 H 2.746386 1.088997 2.863279 4.224672 3.072184 35 H 2.167524 4.191355 3.541638 1.090540 2.755534 36 H 2.171110 4.245546 2.704475 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726295 38 H 3.224458 2.424209 2.713717 3.780614 3.754829 39 H 3.754471 3.880305 2.130390 3.633506 4.938753 40 H 5.160772 5.067975 3.424295 5.641887 6.474506 41 H 5.625565 5.706123 3.422494 5.392030 7.024176 42 H 4.987902 2.864176 3.752759 6.272076 5.568967 43 H 4.950324 5.421576 7.181497 5.813790 3.495962 44 H 6.467541 4.458241 4.880703 7.254565 7.021169 45 H 6.338572 6.920454 8.607298 6.861657 4.845982 46 H 4.582746 5.062494 6.147608 4.727580 3.726328 47 H 8.289235 8.742014 10.415484 8.629883 6.866071 48 H 7.054318 7.379541 8.512976 7.064505 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796657 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512034 4.146758 6.838806 4.231525 4.779852 22 C 6.655485 7.280581 1.367523 8.010893 8.550742 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900458 7.769714 1.475712 9.253983 9.142556 25 C 4.684213 4.172531 7.311528 5.295703 4.835372 26 C 9.124040 9.134251 2.510025 10.489318 10.501497 27 C 8.073576 7.529096 2.484006 9.380059 8.907230 28 C 10.313298 10.122987 3.780483 11.671273 11.503101 29 C 9.392344 8.694618 3.763632 10.680609 10.061103 30 C 10.434851 9.928081 4.269692 11.759585 11.305325 31 C 11.782575 11.147453 5.704860 13.092294 12.514236 32 H 2.751662 3.850940 4.310081 3.981704 4.821155 33 H 4.138221 4.472348 3.619470 5.461280 5.724321 34 H 2.923702 4.160188 4.698446 4.202708 5.157791 35 H 4.564614 3.834070 4.109976 5.586505 4.990254 36 H 3.376049 3.006294 5.356499 4.162989 3.855161 37 H 4.557572 4.631622 4.321694 5.526000 5.585393 38 H 3.997469 2.872514 4.912988 5.045492 4.186857 39 H 3.350781 1.082977 6.587299 3.865981 2.145394 40 H 2.151584 3.865424 8.647361 1.082440 3.409944 41 H 3.839248 2.163307 8.901993 3.399854 1.083114 42 H 3.413256 4.633356 7.090268 4.059846 5.146850 43 H 7.572762 8.317653 2.212348 8.917906 9.574972 44 H 5.568685 4.711567 8.037502 6.063695 5.265605 45 H 9.261988 9.535344 2.740330 10.627870 10.875429 46 H 7.296587 6.558269 2.673216 8.560910 7.928050 47 H 11.252680 11.158005 4.654811 12.618308 12.535835 48 H 9.717659 8.765325 4.630805 10.952079 10.099501 21 22 23 24 25 21 C 0.000000 22 C 6.887661 0.000000 23 C 4.793469 8.844205 0.000000 24 C 7.842675 2.537908 9.783347 0.000000 25 C 2.091263 7.716001 5.337625 8.015527 0.000000 26 C 8.968357 3.031608 11.090590 1.400527 9.218768 27 C 7.911482 3.763481 9.721501 1.400276 7.722513 28 C 9.998751 4.411699 12.189117 2.421695 10.037701 29 C 9.059215 4.946477 10.951839 2.422007 8.677695 30 C 10.040630 5.207962 12.127608 2.794165 9.793308 31 C 11.272594 6.619174 13.399300 4.229355 10.873847 32 H 4.832719 4.221127 4.846484 5.693969 5.970460 33 H 3.238988 3.841495 6.110583 4.617077 3.884518 34 H 2.644548 4.518952 5.146546 5.956948 4.136226 35 H 6.343382 4.880546 5.735461 4.918464 6.513520 36 H 6.019937 5.791780 4.337653 6.413281 6.495697 37 H 6.910567 4.657048 5.955719 5.393457 7.551914 38 H 3.704745 5.656221 5.087457 5.588553 3.184610 39 H 4.596154 7.261514 3.369174 7.389682 4.183263 40 H 4.721941 8.516107 2.161383 9.973620 6.026179 41 H 5.584363 9.420554 2.144243 9.811926 5.309302 42 H 1.080325 6.935346 4.875568 8.213264 3.150622 43 H 7.626670 1.079884 9.814448 2.942686 8.520579 44 H 3.135517 8.553134 5.900930 8.605647 1.080409 45 H 9.184096 2.744611 11.344264 2.162192 9.659278 46 H 7.221684 4.025469 8.807196 2.146568 6.913567 47 H 10.898913 5.074873 13.184653 3.404355 11.000262 48 H 9.326562 5.884769 11.093081 3.404982 8.707089 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803858 6.149267 8.073749 7.527734 8.391017 33 H 5.757255 4.827838 6.831830 6.066402 6.965066 34 H 7.023131 6.362143 8.230361 7.672210 8.516974 35 H 6.212275 4.762125 7.163618 5.942685 7.048663 36 H 7.669781 6.422926 8.738817 7.661593 8.736425 37 H 6.492527 5.654621 7.606959 6.901249 7.786398 38 H 6.948040 5.177578 7.789656 6.253883 7.489192 39 H 8.782719 6.971059 9.663704 8.043918 9.336458 40 H 11.150944 10.207263 12.381630 11.535069 12.558635 41 H 11.193667 9.449173 12.122517 10.524428 11.819341 42 H 9.270612 8.448093 10.383201 9.653447 10.557785 43 H 2.929509 4.299332 4.257943 5.300040 5.282922 44 H 9.812638 8.162095 10.524288 8.998169 10.153023 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279433 3.311503 0.000000 34 H 9.881267 2.593546 1.778255 0.000000 35 H 8.298010 3.058455 4.283614 4.731032 0.000000 36 H 10.024119 2.492618 4.743879 4.530639 1.775885 37 H 9.105299 2.474386 4.898078 4.856640 1.774421 38 H 8.656180 4.034877 2.572570 3.479095 3.481418 39 H 10.486863 4.306806 4.508516 4.617310 3.519988 40 H 13.918056 4.511799 6.141405 4.678096 6.462067 41 H 12.964696 5.797128 6.571479 6.157617 5.546164 42 H 11.837993 4.756418 3.632101 2.540626 6.742266 43 H 6.622844 5.156465 4.671875 5.293205 5.938647 44 H 11.138385 6.907503 4.774782 5.187891 7.120398 45 H 4.583639 6.828257 6.011995 7.076060 6.644554 46 H 4.597385 5.589711 4.282803 5.827157 3.960531 47 H 2.675785 8.947616 7.746429 9.088401 8.163701 48 H 2.675810 8.059888 6.517131 8.175264 6.187991 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979975 4.815645 0.000000 39 H 3.152194 4.691199 2.393734 0.000000 40 H 4.970885 6.179650 6.022946 4.948343 0.000000 41 H 4.520042 6.286690 4.733833 2.493973 4.298048 42 H 6.246018 7.042928 4.522104 5.254216 4.318627 43 H 6.830368 5.623666 6.644709 8.319350 9.355840 44 H 7.183408 8.308058 3.708464 4.557883 6.825087 45 H 7.949712 6.655196 7.500024 9.294448 11.201732 46 H 5.631403 5.100143 4.218983 5.944185 9.440418 47 H 9.706760 8.492929 8.835934 10.724549 13.291407 48 H 7.931990 7.348954 6.309250 8.009175 11.863822 41 42 43 44 45 41 H 0.000000 42 H 6.042074 0.000000 43 H 10.463758 7.606388 0.000000 44 H 5.539908 4.166540 9.360698 0.000000 45 H 11.637186 9.364446 2.295324 10.334873 0.000000 46 H 8.426030 7.827549 4.765937 7.323078 4.294904 47 H 13.175542 11.236762 4.714740 11.497101 2.454857 48 H 10.459993 10.014373 6.315969 8.904349 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833755 0.0627197 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9415820338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8994647638 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 5.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1381 814. 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 2417 674. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000585 -0.000003374 -0.000002308 2 9 0.000000416 -0.000002221 -0.000000395 3 9 -0.000000344 0.000001998 0.000000463 4 8 -0.000000375 0.000001761 0.000000536 5 7 0.000000436 -0.000001106 0.000003606 6 7 -0.000000347 -0.000000476 -0.000001465 7 7 -0.000000265 0.000000495 0.000004033 8 7 0.000000084 -0.000000603 0.000005414 9 7 -0.000000985 0.000001707 -0.000000255 10 6 -0.000000127 0.000000322 0.000000242 11 6 0.000000085 -0.000000572 -0.000001856 12 6 0.000000197 -0.000001358 0.000001535 13 6 -0.000000016 0.000000707 0.000000248 14 6 -0.000000318 0.000001208 -0.000002974 15 6 0.000000577 -0.000001138 -0.000002057 16 6 0.000000113 -0.000000583 -0.000000073 17 6 -0.000000345 0.000002392 0.000000538 18 6 0.000000166 -0.000001539 -0.000001890 19 6 -0.000000026 -0.000000148 -0.000000109 20 6 -0.000000504 0.000002855 0.000000650 21 6 0.000000433 -0.000001994 0.000004232 22 6 0.000000491 -0.000003270 -0.000001949 23 6 -0.000000225 0.000001550 0.000000530 24 6 0.000000096 -0.000000764 -0.000001579 25 6 0.000000198 0.000000903 0.000005464 26 6 0.000000297 -0.000001856 -0.000001938 27 6 -0.000000236 0.000000920 -0.000000753 28 6 0.000000190 -0.000001075 -0.000001698 29 6 -0.000000301 0.000001600 -0.000000635 30 6 -0.000000093 0.000000631 -0.000001046 31 6 0.000000474 0.000001581 -0.000001097 32 1 0.000000194 -0.000001337 -0.000002131 33 1 0.000000301 -0.000001576 0.000001583 34 1 0.000000498 -0.000002479 0.000001093 35 1 -0.000000423 0.000002170 -0.000002720 36 1 -0.000000386 0.000001742 -0.000003037 37 1 -0.000000211 0.000000709 -0.000004410 38 1 -0.000000238 0.000001671 0.000001916 39 1 -0.000000598 0.000003394 0.000000807 40 1 0.000000207 -0.000001167 -0.000000204 41 1 -0.000000714 0.000004213 0.000000927 42 1 0.000000586 -0.000002867 0.000003731 43 1 0.000000702 -0.000004334 -0.000002303 44 1 -0.000000153 0.000001653 0.000006524 45 1 0.000000467 -0.000003015 -0.000002607 46 1 -0.000000314 0.000001605 -0.000000471 47 1 0.000000259 -0.000001793 -0.000002106 48 1 -0.000000507 0.000002862 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006524 RMS 0.000001805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000737 RMS 0.000000085 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 123 124 125 127 165 DE= -4.27D-11 DEPred=-1.86D-11 R= 2.30D+00 Trust test= 2.30D+00 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00299 0.00359 0.00484 0.00503 0.00568 Eigenvalues --- 0.00801 0.00988 0.01203 0.01486 0.01504 Eigenvalues --- 0.01708 0.01854 0.01920 0.02078 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02222 0.02227 0.02245 0.02255 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02477 Eigenvalues --- 0.02515 0.02602 0.02785 0.03664 0.03968 Eigenvalues --- 0.05020 0.05163 0.05312 0.05514 0.05618 Eigenvalues --- 0.05699 0.05986 0.06394 0.06538 0.06936 Eigenvalues --- 0.08105 0.08337 0.08431 0.09328 0.12303 Eigenvalues --- 0.14637 0.15152 0.15508 0.15903 0.15975 Eigenvalues --- 0.15994 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16041 0.16110 0.16179 0.16476 0.16887 Eigenvalues --- 0.17336 0.19489 0.21776 0.22129 0.22241 Eigenvalues --- 0.22862 0.23165 0.23283 0.24068 0.24095 Eigenvalues --- 0.24675 0.24770 0.24897 0.24978 0.25081 Eigenvalues --- 0.25575 0.25886 0.26347 0.26976 0.27667 Eigenvalues --- 0.28782 0.29479 0.30047 0.31453 0.31822 Eigenvalues --- 0.32722 0.33303 0.33743 0.34508 0.34525 Eigenvalues --- 0.34598 0.34692 0.34876 0.35004 0.35214 Eigenvalues --- 0.35473 0.35492 0.35579 0.35616 0.35668 Eigenvalues --- 0.35745 0.35794 0.36062 0.36073 0.36570 Eigenvalues --- 0.37085 0.40683 0.41660 0.42349 0.42694 Eigenvalues --- 0.42974 0.43720 0.44335 0.46087 0.46594 Eigenvalues --- 0.46749 0.46983 0.47636 0.47872 0.48010 Eigenvalues --- 0.48314 0.49292 0.50035 0.50527 0.52256 Eigenvalues --- 0.52558 0.53729 0.55693 0.56537 0.61350 Eigenvalues --- 0.63942 0.66797 1.32443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-7.53003569D-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= 2.98819172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003597 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 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2.61910 R35 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.085052D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763095 -1.701409 2.596214 2 9 0 -3.549698 -0.999445 1.766628 3 9 0 -6.991871 -0.956879 -1.398883 4 8 0 -0.814830 0.236338 -1.265756 5 7 0 -2.119058 2.019092 0.700594 6 7 0 1.555738 -1.052738 0.249912 7 7 0 -1.848853 2.725711 -0.421695 8 7 0 -3.658650 3.572107 0.623471 9 7 0 8.633010 0.990608 -1.670378 10 6 0 -1.514118 -0.222433 -0.134663 11 6 0 -0.878726 -1.580937 0.288765 12 6 0 -1.367051 0.817484 1.003902 13 6 0 -2.998750 -0.433055 -0.467700 14 6 0 -0.818894 -2.561906 -0.886638 15 6 0 0.489463 -1.408487 0.897814 16 6 0 -3.943046 -0.805915 0.487393 17 6 0 -3.470898 -0.247724 -1.767057 18 6 0 2.658965 -0.984285 1.074907 19 6 0 -5.286149 -0.988216 0.208252 20 6 0 -4.810062 -0.420026 -2.100278 21 6 0 -3.203645 2.529731 1.300466 22 6 0 2.417499 -1.300405 2.383296 23 6 0 -5.695411 -0.787368 -1.100593 24 6 0 3.954003 -0.573948 0.498516 25 6 0 -2.799193 3.644534 -0.422037 26 6 0 5.152193 -0.726451 1.207430 27 6 0 3.990402 -0.017014 -0.785724 28 6 0 6.357601 -0.323689 0.655665 29 6 0 5.190418 0.387248 -1.349050 30 6 0 6.379638 0.236290 -0.627170 31 6 0 7.625822 0.653178 -1.204235 32 1 0 -1.530256 -1.997720 1.061594 33 1 0 -0.312881 1.081547 1.107285 34 1 0 -1.734997 0.429369 1.952531 35 1 0 -0.160210 -2.178878 -1.666831 36 1 0 -1.815021 -2.714667 -1.308646 37 1 0 -0.436363 -3.527137 -0.546784 38 1 0 -1.012601 1.183166 -1.366208 39 1 0 -2.758061 0.032930 -2.532521 40 1 0 -5.983067 -1.274510 0.985437 41 1 0 -5.163971 -0.273723 -3.113432 42 1 0 -3.612973 2.120612 2.212702 43 1 0 3.102399 -1.307201 3.218171 44 1 0 -2.866855 4.390501 -1.200650 45 1 0 5.152722 -1.174070 2.194984 46 1 0 3.064103 0.097037 -1.336044 47 1 0 7.280621 -0.446554 1.210564 48 1 0 5.210065 0.820124 -2.342746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447601 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599949 4.266381 6.292640 0.000000 5 N 5.073688 3.506383 6.083463 2.957323 0.000000 6 N 2.560116 5.326231 8.705707 3.094925 4.810757 7 N 5.960658 4.643104 6.400547 2.824646 1.353460 8 N 7.159156 4.713572 5.975951 4.773243 2.188183 9 N 9.348065 12.813730 15.748121 9.486534 11.058312 10 C 3.851073 2.891754 5.669519 1.406714 2.467397 11 C 2.834504 3.107459 6.372452 2.392301 3.829913 12 C 3.663032 2.940566 6.368700 2.407079 1.449611 13 C 5.014756 2.369928 4.133583 2.419605 2.855135 14 C 3.920893 4.115628 6.398761 2.823812 5.019490 15 C 1.745063 4.151743 7.838949 3.014575 4.311795 16 C 5.234196 1.352264 3.588337 3.734375 3.369430 17 C 6.251242 3.613616 3.610499 2.745962 3.613202 18 C 2.534357 6.247095 9.962882 4.363013 5.655960 19 C 6.542504 2.333222 2.343790 4.864660 4.395085 20 C 7.399937 4.108187 2.353817 4.133899 4.586468 21 C 5.942773 3.576611 5.813226 4.189462 1.340495 22 C 1.715573 6.006521 10.146878 5.111273 5.867784 23 C 7.497610 3.587480 1.341089 4.989520 4.889866 24 C 3.981633 7.621986 11.115705 5.148882 6.606569 25 C 7.097806 5.188453 6.301252 4.033034 2.089245 26 C 4.705682 8.724112 12.422731 6.530619 7.788837 27 C 4.968924 8.020771 11.039457 4.835791 6.609113 28 C 6.079666 9.992269 13.521482 7.446426 8.794566 29 C 6.287192 9.381897 12.256317 6.007721 7.764818 30 C 6.759470 10.288295 13.446801 7.222754 8.784599 31 C 8.190514 11.681157 14.707383 8.451162 10.022813 32 H 2.775306 2.360460 6.080011 3.304453 4.075757 33 H 3.334589 3.904131 7.419229 2.568590 2.075250 34 H 3.345894 2.317155 6.386578 3.352811 2.059628 35 H 4.387941 4.966723 6.945262 2.534296 5.202379 36 H 4.787621 3.925354 5.467882 3.116192 5.151501 37 H 3.827587 4.629681 7.092741 3.850182 5.928581 38 H 5.212932 4.584246 6.350790 0.972465 2.488914 39 H 6.458359 4.491678 4.493329 2.328564 3.847883 40 H 6.948925 2.570449 2.608363 5.836197 5.085225 41 H 8.352751 5.191101 2.597613 4.752798 5.392151 42 H 5.822792 3.152418 5.825071 4.845593 2.128041 43 H 2.452463 6.815577 11.105593 6.150837 6.683265 44 H 8.043885 6.190519 6.756444 4.633802 3.130097 45 H 4.439358 8.714706 12.667051 7.041140 8.081354 46 H 4.898132 7.387232 10.111246 3.882070 5.891294 47 H 6.780327 10.858670 14.518047 8.493223 9.731056 48 H 7.108235 9.845366 12.366724 6.148177 8.025926 6 7 8 9 10 6 N 0.000000 7 N 5.130202 0.000000 8 N 6.979869 2.254800 0.000000 9 N 7.612526 10.697628 12.767568 0.000000 10 C 3.203329 2.980938 4.424062 10.334122 0.000000 11 C 2.491409 4.471366 5.864628 10.046104 1.558379 12 C 3.550905 2.430183 3.603346 10.352921 1.548996 13 C 4.652133 3.361872 4.203265 11.780115 1.536037 14 C 3.034504 5.407022 6.926092 10.127838 2.553807 15 C 1.297411 4.929545 6.487559 8.869533 2.546972 16 C 5.509442 4.205291 4.389359 12.885676 2.574315 17 C 5.475698 3.644495 4.510097 12.167473 2.548399 18 C 1.379280 6.026965 7.802356 6.864839 4.411133 19 C 6.842318 5.099519 4.859805 14.184075 3.864225 20 C 6.815213 4.634875 4.968066 13.523716 3.842647 21 C 6.048924 2.199934 1.323593 12.300456 3.533909 22 C 2.314152 6.502256 7.984857 7.766183 4.791633 23 C 7.380612 5.253440 5.111341 14.449550 4.328439 24 C 2.458194 6.738521 8.669363 5.389345 5.515870 25 C 6.440598 1.321886 1.355359 11.802413 4.085026 26 C 3.736013 7.974090 9.820874 4.831786 6.818720 27 C 2.841277 6.461575 8.565957 4.832362 5.546694 28 C 4.873811 8.820738 10.747257 3.509321 7.911942 29 C 4.223877 7.475274 9.609379 3.509806 6.840851 30 C 5.069603 8.599273 10.651714 2.595181 7.922397 31 C 6.470750 9.730222 11.798303 1.159990 9.243872 32 H 3.327939 4.961094 5.978711 10.940098 2.140779 33 H 2.963443 2.720342 4.198944 9.367638 2.164664 34 H 3.990550 3.305011 3.917096 10.997092 2.197729 35 H 2.808305 5.334499 7.110443 9.346998 2.829891 36 H 4.068554 5.512309 6.830488 11.091495 2.771283 37 H 3.275033 6.411621 7.883647 10.194411 3.500352 38 H 3.769280 1.992704 4.082577 9.652326 1.934924 39 H 5.246853 3.540243 4.826709 11.463722 2.713361 40 H 7.577847 5.922290 5.387358 15.027103 4.725780 41 H 7.554696 5.218435 5.569636 13.929739 4.711382 42 H 6.374815 3.227741 2.152807 12.896485 3.924944 43 H 3.356706 7.350367 8.732233 7.730814 5.807792 44 H 7.161864 2.101101 2.150378 12.001117 4.923961 45 H 4.091005 8.430739 10.130949 5.633760 7.125982 46 H 2.472327 5.646511 7.817366 5.650042 4.743994 47 H 5.836489 9.801777 11.668846 3.492022 8.899848 48 H 4.856294 7.559763 9.748126 3.492520 7.153823 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900491 3.870882 2.495284 0.000000 16 C 3.167044 3.088358 1.393887 3.838201 4.492068 17 C 3.566961 3.638551 1.394847 3.628181 4.912572 18 C 3.672774 4.411374 5.890096 4.293256 2.217667 19 C 4.447828 4.387817 2.448940 4.861239 5.831794 20 C 4.744538 4.798092 2.438510 4.689349 6.168515 21 C 4.829739 2.528403 3.456370 6.032846 5.413940 22 C 3.915464 4.550934 6.181928 4.770544 2.436321 23 C 5.075482 5.073376 2.792502 5.193763 6.529325 24 C 4.940980 5.523143 7.020983 5.352679 3.585935 25 C 5.612395 3.475132 4.082724 6.531258 6.171732 26 C 6.160038 6.702664 8.326465 6.588467 4.722508 27 C 5.225781 5.709768 7.008743 5.442057 4.126387 28 C 7.353891 7.816252 9.424183 7.674008 5.972475 29 C 6.587161 6.980107 8.277207 6.709930 5.511083 30 C 7.538242 7.937845 9.403597 7.727619 6.302779 31 C 8.918949 9.261459 10.705322 9.041618 7.719889 32 H 1.093373 2.820521 2.635032 2.149406 2.110281 33 H 2.842353 1.091646 3.462439 4.184080 2.624481 34 H 2.746388 1.088997 2.863279 4.224671 3.072192 35 H 2.167523 4.191357 3.541628 1.090540 2.755537 36 H 2.171109 4.245545 2.704471 1.092564 3.447495 37 H 2.163682 4.706011 4.018137 1.092475 2.726297 38 H 3.224457 2.424208 2.713720 3.780618 3.754818 39 H 3.754480 3.880300 2.130390 3.633521 4.938754 40 H 5.160770 5.067976 3.424295 5.641873 6.474510 41 H 5.625573 5.706117 3.422494 5.392039 7.024179 42 H 4.987896 2.864176 3.752737 6.272062 5.568973 43 H 4.950324 5.421555 7.181490 5.813801 3.495962 44 H 6.467541 4.458241 4.880707 7.254565 7.021159 45 H 6.338578 6.920434 8.607293 6.861682 4.845987 46 H 4.582739 5.062560 6.147618 4.727537 3.726324 47 H 8.289239 8.742010 10.415481 8.629897 6.866073 48 H 7.054312 7.379602 8.512985 7.064469 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630500 6.796653 0.000000 19 C 1.383863 2.783039 7.992242 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512028 4.146731 6.838815 4.231514 4.779823 22 C 6.655486 7.280575 1.367523 8.010897 8.550739 23 C 2.364915 2.384082 8.635228 1.385969 1.384973 24 C 7.900463 7.769709 1.475712 9.253987 9.142552 25 C 4.684225 4.172521 7.311518 5.295714 4.835363 26 C 9.124042 9.134246 2.510026 10.489321 10.501493 27 C 8.073586 7.529092 2.484006 9.380065 8.907224 28 C 10.313301 10.122980 3.780484 11.671276 11.503095 29 C 9.392355 8.694613 3.763632 10.680615 10.061095 30 C 10.434858 9.928075 4.269693 11.759589 11.305317 31 C 11.782583 11.147447 5.704861 13.092298 12.514227 32 H 2.751665 3.850953 4.310081 3.981711 4.821170 33 H 4.138221 4.472344 3.619472 5.461279 5.724318 34 H 2.923703 4.160185 4.698462 4.202706 5.157786 35 H 4.564599 3.834065 4.109979 5.586489 4.990247 36 H 3.376030 3.006306 5.356500 4.162972 3.855169 37 H 4.557564 4.631632 4.321693 5.525994 5.585403 38 H 3.997473 2.872516 4.912971 5.045497 4.186860 39 H 3.350781 1.082977 6.587293 3.865981 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413239 4.633323 7.090287 4.059822 5.146811 43 H 7.572763 8.317645 2.212349 8.917909 9.574968 44 H 5.568700 4.711562 8.037485 6.063711 5.265602 45 H 9.261987 9.535340 2.740331 10.627873 10.875428 46 H 7.296600 6.558266 2.673215 8.560918 7.928044 47 H 11.252681 11.157998 4.654811 12.618310 12.535829 48 H 9.717671 8.765320 4.630805 10.952086 10.099491 21 22 23 24 25 21 C 0.000000 22 C 6.887650 0.000000 23 C 4.793446 8.844207 0.000000 24 C 7.842696 2.537909 9.783347 0.000000 25 C 2.091263 7.715969 5.337627 8.015526 0.000000 26 C 8.968356 3.031606 11.090590 1.400527 9.218743 27 C 7.911537 3.763483 9.721499 1.400276 7.722551 28 C 9.998760 4.411699 12.189115 2.421695 10.037684 29 C 9.059275 4.946480 10.951836 2.422008 8.677738 30 C 10.040666 5.207964 12.127605 2.794166 9.793322 31 C 11.272637 6.619176 13.399296 4.229356 10.873867 32 H 4.832713 4.221127 4.846495 5.693969 5.970460 33 H 3.238993 3.841468 6.110580 4.617094 3.884517 34 H 2.644549 4.518948 5.146542 5.956972 4.136227 35 H 6.343371 4.880557 5.735449 4.918463 6.513515 36 H 6.019922 5.791787 4.337648 6.413279 6.495699 37 H 6.910560 4.657063 5.955721 5.393449 7.551913 38 H 3.704736 5.656191 5.087461 5.588542 3.184604 39 H 4.596124 7.261505 3.369174 7.389674 4.183243 40 H 4.721936 8.516114 2.161382 9.973627 6.026195 41 H 5.584329 9.420550 2.144243 9.811918 5.309286 42 H 1.080325 6.935348 4.875533 8.213295 3.150623 43 H 7.626653 1.079884 9.814449 2.942687 8.520539 44 H 3.135518 8.553097 5.900938 8.605639 1.080409 45 H 9.184073 2.744607 11.344265 2.162193 9.659229 46 H 7.221762 4.025473 8.807195 2.146568 6.913637 47 H 10.898908 5.074872 13.184651 3.404355 11.000229 48 H 9.326643 5.884772 11.093078 3.404982 8.707160 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149264 8.073751 7.527731 8.391016 33 H 5.757250 4.827895 6.831836 6.066460 6.965100 34 H 7.023139 6.362192 8.230376 7.672260 8.517009 35 H 6.212290 4.762099 7.163628 5.942660 7.048656 36 H 7.669792 6.422905 8.738824 7.661572 8.736418 37 H 6.492539 5.654583 7.606965 6.901210 7.786380 38 H 6.948017 5.177589 7.789638 6.253896 7.489189 39 H 8.782711 6.971050 9.663695 8.043908 9.336448 40 H 11.150949 10.207271 12.381635 11.535078 12.558642 41 H 11.193661 9.449162 12.122508 10.524414 11.819328 42 H 9.270625 8.448155 10.383223 9.653514 10.557833 43 H 2.929506 4.299338 4.257942 5.300046 5.282925 44 H 9.812603 8.162127 10.524261 8.998205 10.153028 45 H 1.084263 3.402115 2.131756 3.872894 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279470 3.311492 0.000000 34 H 9.881305 2.593540 1.778255 0.000000 35 H 8.298001 3.058455 4.283620 4.731035 0.000000 36 H 10.024111 2.492617 4.743879 4.530634 1.775885 37 H 9.105279 2.474387 4.898077 4.856641 1.774421 38 H 8.656181 4.034876 2.572567 3.479094 3.481420 39 H 10.486852 4.306821 4.508513 4.617306 3.519992 40 H 13.918064 4.511802 6.141405 4.678095 6.462049 41 H 12.964681 5.797144 6.571474 6.157611 5.546160 42 H 11.838046 4.756409 3.632108 2.540628 6.742253 43 H 6.622848 5.156466 4.671841 5.293196 5.938660 44 H 11.138395 6.907504 4.774780 5.187892 7.120393 45 H 4.583639 6.828263 6.011965 7.076049 6.644584 46 H 4.597385 5.589706 4.282889 5.827223 3.960480 47 H 2.675786 8.947618 7.746421 9.088406 8.163720 48 H 2.675810 8.059882 6.517207 8.175327 6.187950 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979987 4.815647 0.000000 39 H 3.152219 4.691216 2.393733 0.000000 40 H 4.970863 6.179640 6.022951 4.948343 0.000000 41 H 4.520058 6.286704 4.733834 2.493972 4.298048 42 H 6.245995 7.042917 4.522095 5.254183 4.318608 43 H 6.830377 5.623685 6.644673 8.319339 9.355847 44 H 7.183414 8.308058 3.708459 4.557866 6.825108 45 H 7.949736 6.655230 7.499991 9.294441 11.201736 46 H 5.631366 5.100082 4.219016 5.944178 9.440429 47 H 9.706775 8.492945 8.835909 10.724539 13.291412 48 H 7.931957 7.348899 6.309278 8.009165 11.863831 41 42 43 44 45 41 H 0.000000 42 H 6.042031 0.000000 43 H 10.463753 7.606385 0.000000 44 H 5.539898 4.166541 9.360650 0.000000 45 H 11.637184 9.364436 2.295313 10.334815 0.000000 46 H 8.426017 7.827630 4.765944 7.323142 4.294904 47 H 13.175534 11.236771 4.714736 11.497057 2.454856 48 H 10.459975 10.014459 6.315977 8.904415 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9420577482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8999404472 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.33D-15 for 1852. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3169 2865. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1852. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2505 982. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000527 -0.000003540 -0.000002274 2 9 0.000000356 -0.000002287 -0.000000378 3 9 -0.000000339 0.000001996 0.000000447 4 8 -0.000000186 0.000001550 0.000000679 5 7 0.000000039 -0.000000701 0.000002961 6 7 0.000000355 -0.000000335 -0.000001758 7 7 0.000000192 0.000000641 0.000004222 8 7 0.000000397 -0.000000877 0.000005844 9 7 0.000000226 0.000002113 -0.000000816 10 6 0.000000056 0.000000068 0.000000111 11 6 -0.000000011 -0.000000229 -0.000001667 12 6 0.000000316 -0.000001274 0.000001473 13 6 -0.000000195 0.000000616 0.000000234 14 6 -0.000000220 0.000001112 -0.000003132 15 6 -0.000000178 -0.000001301 -0.000001668 16 6 0.000000094 -0.000000543 -0.000000029 17 6 -0.000000454 0.000002374 0.000000620 18 6 0.000000287 -0.000001501 -0.000001687 19 6 0.000000066 -0.000000173 0.000000136 20 6 -0.000000461 0.000002862 0.000000673 21 6 0.000000329 -0.000001377 0.000004110 22 6 0.000000533 -0.000003199 -0.000002309 23 6 -0.000000292 0.000001583 0.000000266 24 6 0.000000113 -0.000000827 -0.000001506 25 6 -0.000000142 0.000000344 0.000005584 26 6 0.000000237 -0.000001676 -0.000002077 27 6 -0.000000113 0.000000857 -0.000000865 28 6 0.000000117 -0.000001062 -0.000001824 29 6 -0.000000270 0.000001595 -0.000000490 30 6 -0.000000159 0.000000595 -0.000001006 31 6 -0.000000899 0.000001122 -0.000000465 32 1 0.000000196 -0.000001430 -0.000002180 33 1 0.000000283 -0.000001395 0.000001632 34 1 0.000000438 -0.000002611 0.000001061 35 1 -0.000000441 0.000002150 -0.000002698 36 1 -0.000000348 0.000001731 -0.000003033 37 1 -0.000000217 0.000000685 -0.000004421 38 1 -0.000000295 0.000001896 0.000001888 39 1 -0.000000541 0.000003350 0.000000778 40 1 0.000000191 -0.000001158 -0.000000179 41 1 -0.000000706 0.000004186 0.000000944 42 1 0.000000561 -0.000002819 0.000003724 43 1 0.000000712 -0.000004359 -0.000002309 44 1 -0.000000139 0.000001601 0.000006550 45 1 0.000000486 -0.000003098 -0.000002594 46 1 -0.000000278 0.000001666 -0.000000440 47 1 0.000000281 -0.000001853 -0.000002152 48 1 -0.000000501 0.000002931 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006550 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 0.000000658 RMS 0.000000075 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 123 124 125 127 166 DE= 2.23D-11 DEPred=-2.09D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00280 0.00338 0.00488 0.00503 0.00570 Eigenvalues --- 0.00806 0.00995 0.01204 0.01497 0.01505 Eigenvalues --- 0.01709 0.01855 0.01925 0.02078 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02220 0.02227 0.02247 0.02254 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02477 Eigenvalues --- 0.02515 0.02611 0.02789 0.03666 0.03971 Eigenvalues --- 0.05024 0.05165 0.05304 0.05513 0.05618 Eigenvalues --- 0.05699 0.05991 0.06405 0.06538 0.06931 Eigenvalues --- 0.08108 0.08345 0.08431 0.09328 0.12307 Eigenvalues --- 0.14638 0.15152 0.15512 0.15904 0.15974 Eigenvalues --- 0.15994 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16042 0.16110 0.16177 0.16476 0.16876 Eigenvalues --- 0.17332 0.19491 0.21747 0.22122 0.22238 Eigenvalues --- 0.22862 0.23171 0.23281 0.24066 0.24096 Eigenvalues --- 0.24684 0.24781 0.24898 0.24979 0.25080 Eigenvalues --- 0.25575 0.25887 0.26349 0.26978 0.27671 Eigenvalues --- 0.28781 0.29479 0.30051 0.31461 0.31818 Eigenvalues --- 0.32722 0.33303 0.33742 0.34508 0.34525 Eigenvalues --- 0.34598 0.34692 0.34877 0.35005 0.35212 Eigenvalues --- 0.35473 0.35492 0.35579 0.35616 0.35669 Eigenvalues --- 0.35745 0.35794 0.36062 0.36073 0.36569 Eigenvalues --- 0.37087 0.40681 0.41664 0.42360 0.42698 Eigenvalues --- 0.42976 0.43720 0.44336 0.46088 0.46611 Eigenvalues --- 0.46745 0.46979 0.47638 0.47873 0.48016 Eigenvalues --- 0.48312 0.49291 0.50042 0.50518 0.52254 Eigenvalues --- 0.52560 0.53726 0.55697 0.56536 0.61356 Eigenvalues --- 0.63936 0.66665 1.32379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-5.91715972D-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= 2.79759969D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003549 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00933 D104 -3.11917 0.00000 0.00000 0.00000 0.00000 -3.11917 D105 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D106 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13695 0.00000 0.00000 0.00000 0.00000 3.13695 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 3.12347 -0.00000 0.00000 -0.00000 -0.00000 3.12347 D112 -0.01142 -0.00000 0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 -0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 -0.00000 0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.769117D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701446 2.596207 2 9 0 -3.549691 -0.999408 1.766641 3 9 0 -6.991879 -0.956885 -1.398855 4 8 0 -0.814835 0.236321 -1.265776 5 7 0 -2.119046 2.019099 0.700569 6 7 0 1.555734 -1.052733 0.249914 7 7 0 -1.848857 2.725703 -0.421734 8 7 0 -3.658628 3.572123 0.623458 9 7 0 8.633003 0.990647 -1.670350 10 6 0 -1.514116 -0.222436 -0.134674 11 6 0 -0.878729 -1.580938 0.288763 12 6 0 -1.367038 0.817492 1.003880 13 6 0 -2.998752 -0.433057 -0.467698 14 6 0 -0.818897 -2.561915 -0.886635 15 6 0 0.489460 -1.408493 0.897812 16 6 0 -3.943045 -0.805898 0.487405 17 6 0 -3.470905 -0.247748 -1.767056 18 6 0 2.658963 -0.984297 1.074908 19 6 0 -5.286149 -0.988199 0.208273 20 6 0 -4.810072 -0.420052 -2.100268 21 6 0 -3.203617 2.529754 1.300457 22 6 0 2.417500 -1.300439 2.383291 23 6 0 -5.695417 -0.787373 -1.100573 24 6 0 3.954000 -0.573949 0.498521 25 6 0 -2.799193 3.644531 -0.422069 26 6 0 5.152195 -0.726497 1.207417 27 6 0 3.990392 -0.016960 -0.785696 28 6 0 6.357602 -0.323725 0.655657 29 6 0 5.190407 0.387313 -1.349015 30 6 0 6.379633 0.236309 -0.627153 31 6 0 7.625815 0.653208 -1.204212 32 1 0 -1.530262 -1.997717 1.061592 33 1 0 -0.312867 1.081555 1.107252 34 1 0 -1.734977 0.429385 1.952515 35 1 0 -0.160208 -2.178895 -1.666828 36 1 0 -1.815023 -2.714673 -1.308647 37 1 0 -0.436373 -3.527146 -0.546774 38 1 0 -1.012609 1.183148 -1.366239 39 1 0 -2.758070 0.032889 -2.532529 40 1 0 -5.983065 -1.274477 0.985467 41 1 0 -5.163984 -0.273767 -3.113423 42 1 0 -3.612930 2.120649 2.212706 43 1 0 3.102403 -1.307250 3.218164 44 1 0 -2.866865 4.390488 -1.200690 45 1 0 5.152728 -1.174161 2.194950 46 1 0 3.064089 0.097126 -1.336001 47 1 0 7.280627 -0.446626 1.210541 48 1 0 5.210050 0.820234 -2.342692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599970 4.266383 6.292640 0.000000 5 N 5.073721 3.506372 6.083466 2.957326 0.000000 6 N 2.560116 5.326225 8.705705 3.094927 4.810744 7 N 5.960697 4.643089 6.400538 2.824647 1.353460 8 N 7.159184 4.713559 5.975971 4.773253 2.188183 9 N 9.348064 12.813714 15.748128 9.486534 11.058279 10 C 3.851088 2.891755 5.669519 1.406714 2.467398 11 C 2.834504 3.107465 6.372448 2.392301 3.829914 12 C 3.663062 2.940562 6.368703 2.407079 1.449612 13 C 5.014762 2.369928 4.133582 2.419606 2.855136 14 C 3.920880 4.115645 6.398764 2.823808 5.019491 15 C 1.745062 4.151741 7.838945 3.014584 4.311797 16 C 5.234197 1.352264 3.588337 3.734376 3.369424 17 C 6.251246 3.613616 3.610499 2.745963 3.613210 18 C 2.534357 6.247088 9.962881 4.363024 5.655960 19 C 6.542501 2.333222 2.343790 4.864661 4.395081 20 C 7.399936 4.108187 2.353817 4.133899 4.586476 21 C 5.942797 3.576602 5.813249 4.189471 1.340496 22 C 1.715573 6.006517 10.146875 5.111293 5.867806 23 C 7.497607 3.587481 1.341089 4.989521 4.889869 24 C 3.981632 7.621976 11.115706 5.148890 6.606558 25 C 7.097842 5.188436 6.301250 4.033040 2.089244 26 C 4.705682 8.724106 12.422731 6.530631 7.788847 27 C 4.968923 8.020753 11.039461 4.835787 6.609066 28 C 6.079666 9.992261 13.521484 7.446436 8.794567 29 C 6.287191 9.381877 12.256322 6.007716 7.764768 30 C 6.759469 10.288281 13.446805 7.222756 8.784573 31 C 8.190512 11.681141 14.707388 8.451163 10.022783 32 H 2.775304 2.360468 6.079999 3.304452 4.075760 33 H 3.334633 3.904130 7.419232 2.568589 2.075250 34 H 3.345915 2.317151 6.386583 3.352810 2.059629 35 H 4.387928 4.966739 6.945275 2.534294 5.202381 36 H 4.787610 3.925379 5.467887 3.116181 5.151502 37 H 3.827563 4.629697 7.092738 3.850179 5.928582 38 H 5.212964 4.584242 6.350785 0.972465 2.488918 39 H 6.458364 4.491678 4.493329 2.328564 3.847896 40 H 6.948919 2.570448 2.608363 5.836198 5.085219 41 H 8.352750 5.191101 2.597613 4.752798 5.392162 42 H 5.822807 3.152417 5.825108 4.845602 2.128041 43 H 2.452463 6.815573 11.105590 6.150860 6.683294 44 H 8.043924 6.190500 6.756435 4.633807 3.130097 45 H 4.439358 8.714705 12.667048 7.041157 8.081386 46 H 4.898131 7.387209 10.111250 3.882055 5.891221 47 H 6.780328 10.858665 14.518048 8.493236 9.731070 48 H 7.108233 9.845342 12.366731 6.148165 8.025856 6 7 8 9 10 6 N 0.000000 7 N 5.130198 0.000000 8 N 6.979858 2.254800 0.000000 9 N 7.612526 10.697610 12.767528 0.000000 10 C 3.203324 2.980936 4.424068 10.334114 0.000000 11 C 2.491409 4.471366 5.864632 10.046105 1.558378 12 C 3.550888 2.430184 3.603346 10.352890 1.548996 13 C 4.652130 3.361865 4.203276 11.780112 1.536037 14 C 3.034509 5.407019 6.926101 10.127849 2.553808 15 C 1.297412 4.929554 6.487561 8.869533 2.546974 16 C 5.509437 4.205278 4.389359 12.885669 2.574316 17 C 5.475698 3.644495 4.510123 12.167480 2.548398 18 C 1.379280 6.026979 7.802354 6.864838 4.411135 19 C 6.842315 5.099505 4.859809 14.184071 3.864226 20 C 6.815213 4.634873 4.968096 13.523726 3.842647 21 C 6.048908 2.199934 1.323592 12.300412 3.533917 22 C 2.314152 6.502291 7.984874 7.766181 4.791644 23 C 7.380611 5.253432 5.111360 14.449554 4.328439 24 C 2.458194 6.738525 8.669350 5.389345 5.515867 25 C 6.440593 1.321886 1.355359 11.802390 4.085028 26 C 3.736010 7.974117 9.820883 4.831786 6.818723 27 C 2.841280 6.461540 8.565906 4.832362 5.546680 28 C 4.873809 8.820757 10.747257 3.509321 7.911942 29 C 4.223879 7.475236 9.609323 3.509806 6.840837 30 C 5.069603 8.599263 10.651684 2.595181 7.922390 31 C 6.470750 9.730207 11.798267 1.159990 9.243863 32 H 3.327940 4.961094 5.978715 10.940100 2.140779 33 H 2.963424 2.720346 4.198941 9.367600 2.164664 34 H 3.990527 3.305011 3.917095 10.997053 2.197728 35 H 2.808308 5.334498 7.110455 9.347009 2.829893 36 H 4.068558 5.512300 6.830499 11.091505 2.771282 37 H 3.275045 6.411619 7.883654 10.194433 3.500351 38 H 3.769284 1.992706 4.082587 9.652325 1.934924 39 H 5.246853 3.540250 4.826742 11.463734 2.713360 40 H 7.577843 5.922274 5.387355 15.027096 4.725781 41 H 7.554696 5.218437 5.569672 13.929755 4.711382 42 H 6.374794 3.227741 2.152806 12.896430 3.924953 43 H 3.356705 7.350411 8.732258 7.730810 5.807804 44 H 7.161864 2.101101 2.150378 12.001103 4.923961 45 H 4.091000 8.430787 10.130983 5.633760 7.125991 46 H 2.472334 5.646445 7.817289 5.650043 4.743972 47 H 5.836486 9.801810 11.668861 3.492021 8.899852 48 H 4.856298 7.559700 9.748045 3.492520 7.153804 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910869 3.075599 0.000000 15 C 1.507521 2.900490 3.870881 2.495282 0.000000 16 C 3.167046 3.088357 1.393887 3.838213 4.492066 17 C 3.566955 3.638555 1.394847 3.628175 4.912570 18 C 3.672774 4.411368 5.890097 4.293255 2.217667 19 C 4.447828 4.387818 2.448940 4.861249 5.831790 20 C 4.744532 4.798097 2.438510 4.689345 6.168512 21 C 4.829744 2.528403 3.456384 6.032856 5.413939 22 C 3.915464 4.550949 6.181932 4.770535 2.436321 23 C 5.075479 5.073379 2.792502 5.193766 6.529321 24 C 4.940980 5.523128 7.020982 5.352682 3.585935 25 C 5.612396 3.475132 4.082723 6.531260 6.171740 26 C 6.160035 6.702666 8.326467 6.588456 4.722506 27 C 5.225785 5.709725 7.008737 5.442081 4.126389 28 C 7.353888 7.816246 9.424184 7.674001 5.972474 29 C 6.587165 6.980061 8.277201 6.709954 5.511085 30 C 7.538243 7.937818 9.403594 7.727627 6.302779 31 C 8.918949 9.261429 10.705319 9.041628 7.719889 32 H 1.093373 2.820527 2.635025 2.149406 2.110281 33 H 2.842357 1.091646 3.462441 4.184079 2.624486 34 H 2.746386 1.088997 2.863279 4.224672 3.072184 35 H 2.167524 4.191355 3.541637 1.090540 2.755534 36 H 2.171110 4.245546 2.704474 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726295 38 H 3.224458 2.424209 2.713717 3.780614 3.754829 39 H 3.754471 3.880304 2.130390 3.633506 4.938753 40 H 5.160772 5.067975 3.424295 5.641887 6.474506 41 H 5.625565 5.706123 3.422494 5.392030 7.024176 42 H 4.987901 2.864176 3.752758 6.272076 5.568967 43 H 4.950324 5.421576 7.181496 5.813790 3.495962 44 H 6.467541 4.458241 4.880703 7.254565 7.021169 45 H 6.338572 6.920454 8.607297 6.861657 4.845982 46 H 4.582746 5.062495 6.147608 4.727579 3.726328 47 H 8.289235 8.742014 10.415484 8.629883 6.866071 48 H 7.054318 7.379542 8.512976 7.064505 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796657 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512034 4.146757 6.838806 4.231525 4.779852 22 C 6.655485 7.280581 1.367523 8.010893 8.550742 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900458 7.769714 1.475712 9.253983 9.142556 25 C 4.684213 4.172531 7.311528 5.295703 4.835372 26 C 9.124040 9.134251 2.510025 10.489318 10.501497 27 C 8.073576 7.529096 2.484006 9.380059 8.907230 28 C 10.313298 10.122987 3.780483 11.671273 11.503101 29 C 9.392344 8.694618 3.763632 10.680609 10.061103 30 C 10.434851 9.928081 4.269692 11.759585 11.305325 31 C 11.782575 11.147453 5.704860 13.092294 12.514235 32 H 2.751662 3.850940 4.310081 3.981704 4.821155 33 H 4.138221 4.472348 3.619470 5.461280 5.724321 34 H 2.923702 4.160188 4.698446 4.202708 5.157791 35 H 4.564613 3.834070 4.109976 5.586505 4.990254 36 H 3.376048 3.006294 5.356499 4.162989 3.855161 37 H 4.557572 4.631622 4.321694 5.526000 5.585393 38 H 3.997469 2.872514 4.912988 5.045492 4.186857 39 H 3.350781 1.082977 6.587299 3.865981 2.145394 40 H 2.151584 3.865424 8.647361 1.082440 3.409944 41 H 3.839248 2.163307 8.901992 3.399854 1.083114 42 H 3.413256 4.633355 7.090269 4.059846 5.146849 43 H 7.572762 8.317652 2.212348 8.917906 9.574972 44 H 5.568686 4.711568 8.037502 6.063695 5.265605 45 H 9.261988 9.535344 2.740330 10.627870 10.875429 46 H 7.296587 6.558269 2.673216 8.560910 7.928050 47 H 11.252680 11.158005 4.654811 12.618308 12.535835 48 H 9.717659 8.765324 4.630805 10.952079 10.099500 21 22 23 24 25 21 C 0.000000 22 C 6.887661 0.000000 23 C 4.793469 8.844205 0.000000 24 C 7.842675 2.537908 9.783347 0.000000 25 C 2.091263 7.716000 5.337626 8.015527 0.000000 26 C 8.968357 3.031608 11.090590 1.400527 9.218767 27 C 7.911483 3.763481 9.721501 1.400276 7.722513 28 C 9.998751 4.411699 12.189117 2.421695 10.037701 29 C 9.059216 4.946477 10.951838 2.422007 8.677696 30 C 10.040630 5.207962 12.127608 2.794165 9.793308 31 C 11.272595 6.619174 13.399300 4.229355 10.873847 32 H 4.832719 4.221127 4.846484 5.693969 5.970460 33 H 3.238988 3.841494 6.110583 4.617077 3.884518 34 H 2.644548 4.518952 5.146546 5.956948 4.136226 35 H 6.343382 4.880546 5.735461 4.918464 6.513520 36 H 6.019936 5.791780 4.337653 6.413281 6.495697 37 H 6.910567 4.657048 5.955719 5.393457 7.551914 38 H 3.704745 5.656221 5.087457 5.588553 3.184610 39 H 4.596153 7.261514 3.369174 7.389682 4.183262 40 H 4.721940 8.516107 2.161383 9.973620 6.026179 41 H 5.584363 9.420554 2.144243 9.811925 5.309301 42 H 1.080325 6.935346 4.875568 8.213264 3.150622 43 H 7.626670 1.079884 9.814448 2.942686 8.520578 44 H 3.135517 8.553134 5.900930 8.605647 1.080409 45 H 9.184096 2.744611 11.344264 2.162192 9.659277 46 H 7.221685 4.025469 8.807196 2.146568 6.913568 47 H 10.898913 5.074873 13.184652 3.404355 11.000261 48 H 9.326563 5.884769 11.093081 3.404982 8.707090 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803858 6.149267 8.073749 7.527734 8.391017 33 H 5.757255 4.827839 6.831830 6.066403 6.965067 34 H 7.023131 6.362144 8.230361 7.672210 8.516975 35 H 6.212275 4.762125 7.163618 5.942685 7.048663 36 H 7.669781 6.422926 8.738817 7.661593 8.736425 37 H 6.492527 5.654620 7.606960 6.901249 7.786398 38 H 6.948040 5.177578 7.789656 6.253883 7.489191 39 H 8.782719 6.971058 9.663704 8.043917 9.336458 40 H 11.150944 10.207263 12.381630 11.535069 12.558635 41 H 11.193667 9.449173 12.122516 10.524428 11.819341 42 H 9.270613 8.448094 10.383201 9.653447 10.557786 43 H 2.929509 4.299332 4.257943 5.300040 5.282922 44 H 9.812637 8.162096 10.524287 8.998169 10.153023 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279434 3.311502 0.000000 34 H 9.881268 2.593546 1.778255 0.000000 35 H 8.298010 3.058455 4.283614 4.731032 0.000000 36 H 10.024119 2.492618 4.743879 4.530639 1.775885 37 H 9.105299 2.474386 4.898078 4.856640 1.774421 38 H 8.656180 4.034877 2.572570 3.479095 3.481418 39 H 10.486863 4.306806 4.508516 4.617310 3.519988 40 H 13.918056 4.511799 6.141405 4.678096 6.462067 41 H 12.964696 5.797128 6.571479 6.157617 5.546163 42 H 11.837994 4.756418 3.632101 2.540626 6.742266 43 H 6.622844 5.156465 4.671874 5.293204 5.938648 44 H 11.138385 6.907503 4.774782 5.187891 7.120398 45 H 4.583639 6.828257 6.011994 7.076060 6.644555 46 H 4.597385 5.589711 4.282804 5.827158 3.960531 47 H 2.675785 8.947616 7.746429 9.088401 8.163702 48 H 2.675810 8.059888 6.517132 8.175265 6.187990 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979975 4.815645 0.000000 39 H 3.152194 4.691199 2.393734 0.000000 40 H 4.970885 6.179650 6.022946 4.948343 0.000000 41 H 4.520042 6.286690 4.733833 2.493973 4.298048 42 H 6.246017 7.042927 4.522104 5.254215 4.318626 43 H 6.830369 5.623667 6.644709 8.319350 9.355840 44 H 7.183408 8.308058 3.708464 4.557883 6.825087 45 H 7.949712 6.655196 7.500024 9.294448 11.201732 46 H 5.631403 5.100143 4.218983 5.944185 9.440418 47 H 9.706760 8.492929 8.835933 10.724549 13.291407 48 H 7.931990 7.348953 6.309251 8.009175 11.863822 41 42 43 44 45 41 H 0.000000 42 H 6.042073 0.000000 43 H 10.463758 7.606388 0.000000 44 H 5.539908 4.166540 9.360697 0.000000 45 H 11.637186 9.364446 2.295324 10.334872 0.000000 46 H 8.426030 7.827550 4.765937 7.323079 4.294904 47 H 13.175541 11.236762 4.714740 11.497100 2.454856 48 H 10.459992 10.014374 6.315969 8.904349 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833755 0.0627197 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9416000504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8994827796 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.33D-15 for 3522. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3522. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 3301 2948. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000587 -0.000003391 -0.000002310 2 9 0.000000415 -0.000002224 -0.000000396 3 9 -0.000000345 0.000001998 0.000000462 4 8 -0.000000368 0.000001763 0.000000542 5 7 0.000000420 -0.000001096 0.000003587 6 7 -0.000000334 -0.000000491 -0.000001474 7 7 -0.000000236 0.000000511 0.000004040 8 7 0.000000098 -0.000000602 0.000005434 9 7 -0.000000962 0.000001714 -0.000000265 10 6 -0.000000124 0.000000317 0.000000239 11 6 0.000000085 -0.000000571 -0.000001851 12 6 0.000000198 -0.000001356 0.000001528 13 6 -0.000000023 0.000000707 0.000000248 14 6 -0.000000316 0.000001204 -0.000002976 15 6 0.000000561 -0.000001118 -0.000002049 16 6 0.000000113 -0.000000581 -0.000000073 17 6 -0.000000348 0.000002392 0.000000539 18 6 0.000000166 -0.000001534 -0.000001887 19 6 -0.000000026 -0.000000149 -0.000000105 20 6 -0.000000503 0.000002856 0.000000651 21 6 0.000000428 -0.000001984 0.000004233 22 6 0.000000491 -0.000003262 -0.000001950 23 6 -0.000000225 0.000001549 0.000000527 24 6 0.000000096 -0.000000766 -0.000001578 25 6 0.000000178 0.000000871 0.000005456 26 6 0.000000296 -0.000001853 -0.000001939 27 6 -0.000000236 0.000000919 -0.000000755 28 6 0.000000190 -0.000001073 -0.000001701 29 6 -0.000000298 0.000001600 -0.000000631 30 6 -0.000000093 0.000000630 -0.000001045 31 6 0.000000446 0.000001572 -0.000001085 32 1 0.000000193 -0.000001340 -0.000002133 33 1 0.000000299 -0.000001571 0.000001583 34 1 0.000000497 -0.000002482 0.000001091 35 1 -0.000000423 0.000002170 -0.000002719 36 1 -0.000000384 0.000001741 -0.000003036 37 1 -0.000000211 0.000000708 -0.000004411 38 1 -0.000000238 0.000001675 0.000001918 39 1 -0.000000600 0.000003391 0.000000807 40 1 0.000000207 -0.000001167 -0.000000204 41 1 -0.000000714 0.000004213 0.000000927 42 1 0.000000584 -0.000002866 0.000003730 43 1 0.000000702 -0.000004334 -0.000002303 44 1 -0.000000151 0.000001651 0.000006525 45 1 0.000000467 -0.000003016 -0.000002608 46 1 -0.000000313 0.000001606 -0.000000470 47 1 0.000000259 -0.000001794 -0.000002107 48 1 -0.000000507 0.000002862 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006525 RMS 0.000001805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000711 RMS 0.000000082 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 123 124 125 127 167 DE= 6.37D-12 DEPred=-1.77D-11 R=-3.60D-01 Trust test=-3.60D-01 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00299 0.00359 0.00483 0.00503 0.00568 Eigenvalues --- 0.00802 0.00989 0.01203 0.01487 0.01504 Eigenvalues --- 0.01708 0.01854 0.01920 0.02078 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02222 0.02227 0.02246 0.02255 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02477 Eigenvalues --- 0.02515 0.02602 0.02785 0.03668 0.03968 Eigenvalues --- 0.05020 0.05163 0.05312 0.05514 0.05618 Eigenvalues --- 0.05699 0.05987 0.06394 0.06538 0.06937 Eigenvalues --- 0.08110 0.08340 0.08431 0.09328 0.12302 Eigenvalues --- 0.14637 0.15152 0.15508 0.15903 0.15975 Eigenvalues --- 0.15994 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16041 0.16110 0.16179 0.16476 0.16877 Eigenvalues --- 0.17335 0.19493 0.21768 0.22128 0.22238 Eigenvalues --- 0.22863 0.23165 0.23283 0.24068 0.24095 Eigenvalues --- 0.24673 0.24775 0.24897 0.24980 0.25083 Eigenvalues --- 0.25580 0.25886 0.26350 0.26976 0.27677 Eigenvalues --- 0.28782 0.29482 0.30049 0.31462 0.31821 Eigenvalues --- 0.32722 0.33303 0.33742 0.34508 0.34525 Eigenvalues --- 0.34598 0.34692 0.34877 0.35004 0.35214 Eigenvalues --- 0.35474 0.35492 0.35579 0.35616 0.35669 Eigenvalues --- 0.35745 0.35794 0.36062 0.36073 0.36569 Eigenvalues --- 0.37086 0.40683 0.41662 0.42347 0.42694 Eigenvalues --- 0.42975 0.43722 0.44336 0.46088 0.46597 Eigenvalues --- 0.46749 0.46983 0.47636 0.47872 0.48011 Eigenvalues --- 0.48317 0.49293 0.50037 0.50530 0.52256 Eigenvalues --- 0.52558 0.53729 0.55693 0.56539 0.61353 Eigenvalues --- 0.63942 0.66806 1.32455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-6.96556415D-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= 2.98661795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003542 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91076 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 0.00000 0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96069 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 -0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 -0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 -0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A44 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A45 2.00376 0.00000 0.00000 -0.00000 -0.00000 2.00376 A46 2.07385 -0.00000 0.00000 -0.00000 -0.00000 2.07385 A47 2.20548 -0.00000 0.00000 0.00000 0.00000 2.20548 A48 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 A49 2.11168 -0.00000 0.00000 0.00000 0.00000 2.11168 A50 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A51 2.06630 -0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12003 0.00000 0.00000 -0.00000 -0.00000 2.12003 A53 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A54 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21416 0.00000 0.00000 0.00000 0.00000 2.21416 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11087 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09560 A78 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A81 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13898 0.00000 0.00000 0.00001 0.00001 3.13898 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 -2.84308 0.00000 0.00000 0.00001 0.00001 -2.84307 D6 -0.75733 -0.00000 0.00000 0.00001 0.00001 -0.75733 D7 1.35588 -0.00000 0.00000 0.00001 0.00001 1.35589 D8 3.03743 0.00000 0.00000 -0.00000 -0.00000 3.03742 D9 0.00984 0.00000 0.00000 0.00000 0.00000 0.00984 D10 -1.02798 -0.00000 0.00000 -0.00001 -0.00001 -1.02799 D11 1.05835 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0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.981462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763095 -1.701409 2.596214 2 9 0 -3.549698 -0.999445 1.766628 3 9 0 -6.991871 -0.956879 -1.398883 4 8 0 -0.814830 0.236338 -1.265756 5 7 0 -2.119058 2.019092 0.700594 6 7 0 1.555738 -1.052737 0.249912 7 7 0 -1.848853 2.725711 -0.421695 8 7 0 -3.658650 3.572107 0.623471 9 7 0 8.633010 0.990608 -1.670378 10 6 0 -1.514118 -0.222433 -0.134663 11 6 0 -0.878726 -1.580936 0.288765 12 6 0 -1.367051 0.817484 1.003902 13 6 0 -2.998750 -0.433055 -0.467700 14 6 0 -0.818894 -2.561906 -0.886638 15 6 0 0.489463 -1.408486 0.897814 16 6 0 -3.943046 -0.805915 0.487393 17 6 0 -3.470898 -0.247724 -1.767057 18 6 0 2.658965 -0.984285 1.074907 19 6 0 -5.286149 -0.988216 0.208252 20 6 0 -4.810062 -0.420027 -2.100278 21 6 0 -3.203646 2.529732 1.300466 22 6 0 2.417499 -1.300405 2.383296 23 6 0 -5.695411 -0.787368 -1.100593 24 6 0 3.954003 -0.573948 0.498516 25 6 0 -2.799193 3.644534 -0.422037 26 6 0 5.152193 -0.726451 1.207430 27 6 0 3.990402 -0.017014 -0.785724 28 6 0 6.357601 -0.323689 0.655665 29 6 0 5.190418 0.387248 -1.349050 30 6 0 6.379638 0.236289 -0.627170 31 6 0 7.625822 0.653178 -1.204235 32 1 0 -1.530256 -1.997720 1.061594 33 1 0 -0.312881 1.081547 1.107285 34 1 0 -1.734997 0.429369 1.952531 35 1 0 -0.160210 -2.178878 -1.666831 36 1 0 -1.815021 -2.714667 -1.308646 37 1 0 -0.436363 -3.527137 -0.546784 38 1 0 -1.012601 1.183166 -1.366208 39 1 0 -2.758061 0.032930 -2.532521 40 1 0 -5.983067 -1.274510 0.985437 41 1 0 -5.163971 -0.273724 -3.113432 42 1 0 -3.612973 2.120612 2.212702 43 1 0 3.102399 -1.307201 3.218171 44 1 0 -2.866855 4.390501 -1.200650 45 1 0 5.152722 -1.174071 2.194983 46 1 0 3.064103 0.097038 -1.336044 47 1 0 7.280622 -0.446554 1.210564 48 1 0 5.210065 0.820124 -2.342746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447601 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599949 4.266382 6.292640 0.000000 5 N 5.073689 3.506383 6.083463 2.957323 0.000000 6 N 2.560116 5.326232 8.705707 3.094925 4.810757 7 N 5.960658 4.643104 6.400547 2.824646 1.353460 8 N 7.159157 4.713572 5.975951 4.773243 2.188183 9 N 9.348065 12.813730 15.748121 9.486534 11.058312 10 C 3.851073 2.891754 5.669519 1.406714 2.467397 11 C 2.834504 3.107459 6.372452 2.392301 3.829913 12 C 3.663032 2.940566 6.368700 2.407079 1.449611 13 C 5.014756 2.369928 4.133583 2.419605 2.855135 14 C 3.920893 4.115628 6.398761 2.823812 5.019490 15 C 1.745063 4.151743 7.838949 3.014575 4.311795 16 C 5.234196 1.352264 3.588337 3.734375 3.369430 17 C 6.251242 3.613616 3.610499 2.745963 3.613202 18 C 2.534357 6.247095 9.962882 4.363013 5.655961 19 C 6.542504 2.333222 2.343790 4.864660 4.395085 20 C 7.399937 4.108187 2.353817 4.133899 4.586468 21 C 5.942773 3.576611 5.813226 4.189462 1.340495 22 C 1.715573 6.006521 10.146878 5.111273 5.867785 23 C 7.497610 3.587480 1.341089 4.989521 4.889866 24 C 3.981633 7.621986 11.115705 5.148882 6.606570 25 C 7.097806 5.188453 6.301252 4.033033 2.089245 26 C 4.705682 8.724112 12.422731 6.530619 7.788837 27 C 4.968924 8.020771 11.039457 4.835791 6.609113 28 C 6.079666 9.992269 13.521483 7.446426 8.794566 29 C 6.287192 9.381897 12.256317 6.007722 7.764818 30 C 6.759470 10.288295 13.446801 7.222754 8.784599 31 C 8.190514 11.681157 14.707383 8.451163 10.022813 32 H 2.775306 2.360460 6.080011 3.304453 4.075757 33 H 3.334589 3.904131 7.419229 2.568590 2.075250 34 H 3.345894 2.317155 6.386578 3.352811 2.059628 35 H 4.387941 4.966723 6.945262 2.534296 5.202379 36 H 4.787621 3.925354 5.467882 3.116192 5.151501 37 H 3.827586 4.629681 7.092741 3.850182 5.928581 38 H 5.212933 4.584246 6.350790 0.972465 2.488914 39 H 6.458359 4.491678 4.493329 2.328565 3.847883 40 H 6.948925 2.570449 2.608363 5.836198 5.085225 41 H 8.352751 5.191101 2.597613 4.752798 5.392151 42 H 5.822792 3.152419 5.825071 4.845593 2.128041 43 H 2.452463 6.815577 11.105593 6.150837 6.683265 44 H 8.043885 6.190519 6.756444 4.633802 3.130097 45 H 4.439358 8.714706 12.667051 7.041140 8.081354 46 H 4.898132 7.387232 10.111246 3.882070 5.891294 47 H 6.780327 10.858670 14.518047 8.493224 9.731056 48 H 7.108235 9.845366 12.366724 6.148177 8.025926 6 7 8 9 10 6 N 0.000000 7 N 5.130202 0.000000 8 N 6.979869 2.254800 0.000000 9 N 7.612526 10.697628 12.767568 0.000000 10 C 3.203329 2.980938 4.424062 10.334123 0.000000 11 C 2.491409 4.471366 5.864628 10.046104 1.558379 12 C 3.550905 2.430183 3.603346 10.352921 1.548996 13 C 4.652133 3.361872 4.203265 11.780115 1.536037 14 C 3.034504 5.407022 6.926092 10.127838 2.553808 15 C 1.297411 4.929545 6.487559 8.869533 2.546972 16 C 5.509442 4.205291 4.389360 12.885677 2.574315 17 C 5.475699 3.644495 4.510097 12.167473 2.548399 18 C 1.379280 6.026965 7.802356 6.864839 4.411133 19 C 6.842318 5.099519 4.859805 14.184075 3.864225 20 C 6.815213 4.634875 4.968066 13.523716 3.842647 21 C 6.048924 2.199934 1.323593 12.300457 3.533909 22 C 2.314152 6.502257 7.984857 7.766183 4.791633 23 C 7.380613 5.253441 5.111341 14.449550 4.328439 24 C 2.458194 6.738521 8.669364 5.389345 5.515870 25 C 6.440598 1.321886 1.355359 11.802413 4.085026 26 C 3.736013 7.974090 9.820874 4.831786 6.818720 27 C 2.841277 6.461575 8.565957 4.832362 5.546694 28 C 4.873811 8.820739 10.747258 3.509321 7.911942 29 C 4.223877 7.475274 9.609379 3.509806 6.840851 30 C 5.069603 8.599274 10.651714 2.595181 7.922397 31 C 6.470750 9.730222 11.798303 1.159990 9.243872 32 H 3.327939 4.961094 5.978711 10.940098 2.140779 33 H 2.963444 2.720342 4.198944 9.367639 2.164664 34 H 3.990550 3.305011 3.917096 10.997092 2.197729 35 H 2.808304 5.334499 7.110443 9.346998 2.829891 36 H 4.068554 5.512309 6.830488 11.091495 2.771283 37 H 3.275033 6.411621 7.883647 10.194411 3.500352 38 H 3.769280 1.992704 4.082577 9.652327 1.934924 39 H 5.246853 3.540243 4.826709 11.463723 2.713361 40 H 7.577847 5.922290 5.387358 15.027103 4.725780 41 H 7.554696 5.218435 5.569636 13.929739 4.711382 42 H 6.374816 3.227741 2.152807 12.896485 3.924944 43 H 3.356706 7.350367 8.732233 7.730814 5.807792 44 H 7.161865 2.101101 2.150378 12.001117 4.923961 45 H 4.091005 8.430739 10.130950 5.633760 7.125982 46 H 2.472327 5.646511 7.817366 5.650042 4.743994 47 H 5.836489 9.801777 11.668847 3.492022 8.899849 48 H 4.856294 7.559763 9.748126 3.492520 7.153823 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900491 3.870882 2.495284 0.000000 16 C 3.167044 3.088358 1.393887 3.838201 4.492068 17 C 3.566961 3.638551 1.394847 3.628181 4.912572 18 C 3.672774 4.411374 5.890096 4.293256 2.217667 19 C 4.447828 4.387817 2.448940 4.861239 5.831794 20 C 4.744538 4.798092 2.438510 4.689349 6.168515 21 C 4.829739 2.528403 3.456370 6.032846 5.413940 22 C 3.915464 4.550934 6.181928 4.770544 2.436321 23 C 5.075482 5.073376 2.792502 5.193763 6.529325 24 C 4.940980 5.523144 7.020983 5.352679 3.585935 25 C 5.612395 3.475132 4.082724 6.531258 6.171732 26 C 6.160038 6.702664 8.326465 6.588467 4.722508 27 C 5.225781 5.709768 7.008743 5.442057 4.126387 28 C 7.353891 7.816252 9.424183 7.674007 5.972475 29 C 6.587161 6.980107 8.277207 6.709930 5.511083 30 C 7.538242 7.937845 9.403597 7.727619 6.302779 31 C 8.918949 9.261460 10.705322 9.041618 7.719889 32 H 1.093373 2.820521 2.635032 2.149406 2.110281 33 H 2.842353 1.091646 3.462439 4.184080 2.624481 34 H 2.746388 1.088997 2.863279 4.224671 3.072192 35 H 2.167523 4.191357 3.541628 1.090540 2.755537 36 H 2.171109 4.245545 2.704471 1.092564 3.447495 37 H 2.163682 4.706011 4.018137 1.092475 2.726297 38 H 3.224457 2.424208 2.713720 3.780618 3.754818 39 H 3.754480 3.880300 2.130390 3.633521 4.938754 40 H 5.160770 5.067976 3.424295 5.641873 6.474510 41 H 5.625573 5.706117 3.422494 5.392039 7.024179 42 H 4.987896 2.864176 3.752738 6.272062 5.568973 43 H 4.950324 5.421555 7.181490 5.813801 3.495962 44 H 6.467541 4.458241 4.880707 7.254565 7.021159 45 H 6.338578 6.920435 8.607293 6.861682 4.845987 46 H 4.582739 5.062560 6.147618 4.727537 3.726324 47 H 8.289239 8.742010 10.415481 8.629897 6.866073 48 H 7.054312 7.379602 8.512985 7.064469 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630501 6.796653 0.000000 19 C 1.383863 2.783039 7.992242 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512028 4.146731 6.838815 4.231514 4.779823 22 C 6.655487 7.280575 1.367523 8.010897 8.550739 23 C 2.364915 2.384082 8.635228 1.385969 1.384973 24 C 7.900463 7.769710 1.475712 9.253987 9.142552 25 C 4.684225 4.172521 7.311518 5.295714 4.835363 26 C 9.124042 9.134246 2.510026 10.489321 10.501493 27 C 8.073586 7.529092 2.484006 9.380065 8.907224 28 C 10.313301 10.122980 3.780484 11.671276 11.503095 29 C 9.392355 8.694613 3.763632 10.680615 10.061095 30 C 10.434858 9.928075 4.269693 11.759589 11.305317 31 C 11.782583 11.147447 5.704861 13.092298 12.514227 32 H 2.751665 3.850953 4.310081 3.981711 4.821170 33 H 4.138221 4.472344 3.619473 5.461279 5.724318 34 H 2.923703 4.160185 4.698462 4.202706 5.157786 35 H 4.564599 3.834065 4.109979 5.586489 4.990247 36 H 3.376030 3.006306 5.356500 4.162972 3.855169 37 H 4.557564 4.631632 4.321693 5.525994 5.585403 38 H 3.997473 2.872516 4.912971 5.045497 4.186860 39 H 3.350781 1.082977 6.587293 3.865981 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413240 4.633323 7.090287 4.059822 5.146811 43 H 7.572763 8.317645 2.212349 8.917909 9.574968 44 H 5.568700 4.711562 8.037486 6.063711 5.265602 45 H 9.261987 9.535340 2.740331 10.627873 10.875428 46 H 7.296601 6.558267 2.673215 8.560918 7.928044 47 H 11.252681 11.157998 4.654811 12.618310 12.535829 48 H 9.717671 8.765320 4.630805 10.952086 10.099491 21 22 23 24 25 21 C 0.000000 22 C 6.887650 0.000000 23 C 4.793446 8.844207 0.000000 24 C 7.842696 2.537909 9.783347 0.000000 25 C 2.091263 7.715970 5.337627 8.015526 0.000000 26 C 8.968357 3.031606 11.090590 1.400527 9.218743 27 C 7.911537 3.763483 9.721499 1.400276 7.722552 28 C 9.998760 4.411699 12.189115 2.421695 10.037685 29 C 9.059275 4.946480 10.951836 2.422008 8.677739 30 C 10.040667 5.207964 12.127605 2.794166 9.793322 31 C 11.272637 6.619176 13.399296 4.229356 10.873867 32 H 4.832713 4.221127 4.846495 5.693969 5.970460 33 H 3.238993 3.841468 6.110580 4.617095 3.884517 34 H 2.644549 4.518949 5.146542 5.956973 4.136227 35 H 6.343371 4.880556 5.735449 4.918463 6.513515 36 H 6.019922 5.791787 4.337648 6.413279 6.495699 37 H 6.910560 4.657063 5.955721 5.393449 7.551913 38 H 3.704736 5.656191 5.087461 5.588542 3.184604 39 H 4.596124 7.261506 3.369174 7.389674 4.183243 40 H 4.721936 8.516114 2.161382 9.973627 6.026195 41 H 5.584329 9.420551 2.144243 9.811918 5.309286 42 H 1.080325 6.935348 4.875533 8.213295 3.150623 43 H 7.626654 1.079884 9.814449 2.942687 8.520539 44 H 3.135518 8.553097 5.900938 8.605639 1.080409 45 H 9.184073 2.744607 11.344265 2.162193 9.659229 46 H 7.221762 4.025473 8.807195 2.146568 6.913637 47 H 10.898909 5.074872 13.184651 3.404355 11.000230 48 H 9.326643 5.884772 11.093078 3.404982 8.707160 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149264 8.073751 7.527731 8.391016 33 H 5.757250 4.827895 6.831836 6.066460 6.965100 34 H 7.023139 6.362192 8.230377 7.672261 8.517009 35 H 6.212290 4.762099 7.163628 5.942660 7.048655 36 H 7.669792 6.422905 8.738824 7.661572 8.736418 37 H 6.492539 5.654582 7.606964 6.901210 7.786380 38 H 6.948017 5.177589 7.789638 6.253897 7.489189 39 H 8.782711 6.971050 9.663695 8.043908 9.336448 40 H 11.150949 10.207271 12.381635 11.535078 12.558643 41 H 11.193661 9.449162 12.122508 10.524414 11.819328 42 H 9.270625 8.448155 10.383223 9.653514 10.557833 43 H 2.929506 4.299338 4.257942 5.300046 5.282925 44 H 9.812603 8.162128 10.524262 8.998206 10.153029 45 H 1.084263 3.402115 2.131756 3.872894 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279471 3.311492 0.000000 34 H 9.881305 2.593540 1.778255 0.000000 35 H 8.298001 3.058455 4.283620 4.731035 0.000000 36 H 10.024110 2.492617 4.743879 4.530634 1.775885 37 H 9.105278 2.474387 4.898077 4.856641 1.774421 38 H 8.656181 4.034876 2.572567 3.479094 3.481420 39 H 10.486852 4.306821 4.508513 4.617306 3.519992 40 H 13.918064 4.511802 6.141405 4.678095 6.462049 41 H 12.964682 5.797144 6.571474 6.157611 5.546160 42 H 11.838046 4.756409 3.632108 2.540628 6.742253 43 H 6.622848 5.156466 4.671841 5.293196 5.938660 44 H 11.138396 6.907504 4.774780 5.187892 7.120393 45 H 4.583639 6.828263 6.011965 7.076050 6.644584 46 H 4.597385 5.589706 4.282889 5.827223 3.960480 47 H 2.675786 8.947618 7.746422 9.088407 8.163720 48 H 2.675810 8.059882 6.517207 8.175327 6.187950 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979987 4.815647 0.000000 39 H 3.152219 4.691216 2.393734 0.000000 40 H 4.970863 6.179640 6.022951 4.948343 0.000000 41 H 4.520058 6.286704 4.733834 2.493972 4.298048 42 H 6.245995 7.042917 4.522095 5.254183 4.318608 43 H 6.830377 5.623685 6.644673 8.319339 9.355847 44 H 7.183414 8.308058 3.708459 4.557866 6.825108 45 H 7.949736 6.655230 7.499991 9.294442 11.201736 46 H 5.631366 5.100082 4.219016 5.944178 9.440429 47 H 9.706774 8.492945 8.835909 10.724539 13.291412 48 H 7.931957 7.348899 6.309279 8.009165 11.863832 41 42 43 44 45 41 H 0.000000 42 H 6.042031 0.000000 43 H 10.463753 7.606386 0.000000 44 H 5.539898 4.166541 9.360651 0.000000 45 H 11.637184 9.364437 2.295313 10.334815 0.000000 46 H 8.426017 7.827630 4.765944 7.323143 4.294904 47 H 13.175534 11.236772 4.714736 11.497058 2.454856 48 H 10.459975 10.014459 6.315977 8.904415 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9420354602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8999181598 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 2751. 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 3.55D-15 for 2971. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3447 3026. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000524 -0.000003524 -0.000002272 2 9 0.000000357 -0.000002285 -0.000000377 3 9 -0.000000337 0.000001996 0.000000448 4 8 -0.000000191 0.000001548 0.000000675 5 7 0.000000054 -0.000000712 0.000002977 6 7 0.000000345 -0.000000320 -0.000001751 7 7 0.000000164 0.000000626 0.000004214 8 7 0.000000384 -0.000000879 0.000005825 9 7 0.000000207 0.000002106 -0.000000807 10 6 0.000000054 0.000000073 0.000000113 11 6 -0.000000012 -0.000000228 -0.000001672 12 6 0.000000315 -0.000001276 0.000001479 13 6 -0.000000189 0.000000616 0.000000233 14 6 -0.000000221 0.000001115 -0.000003131 15 6 -0.000000164 -0.000001322 -0.000001673 16 6 0.000000093 -0.000000545 -0.000000028 17 6 -0.000000451 0.000002373 0.000000620 18 6 0.000000286 -0.000001505 -0.000001689 19 6 0.000000066 -0.000000172 0.000000134 20 6 -0.000000462 0.000002861 0.000000672 21 6 0.000000334 -0.000001384 0.000004109 22 6 0.000000534 -0.000003207 -0.000002309 23 6 -0.000000293 0.000001585 0.000000268 24 6 0.000000113 -0.000000825 -0.000001506 25 6 -0.000000124 0.000000374 0.000005593 26 6 0.000000237 -0.000001678 -0.000002076 27 6 -0.000000113 0.000000859 -0.000000864 28 6 0.000000116 -0.000001064 -0.000001821 29 6 -0.000000274 0.000001594 -0.000000493 30 6 -0.000000159 0.000000596 -0.000001006 31 6 -0.000000874 0.000001130 -0.000000476 32 1 0.000000197 -0.000001428 -0.000002179 33 1 0.000000285 -0.000001399 0.000001633 34 1 0.000000439 -0.000002609 0.000001063 35 1 -0.000000441 0.000002151 -0.000002698 36 1 -0.000000350 0.000001731 -0.000003034 37 1 -0.000000217 0.000000686 -0.000004420 38 1 -0.000000296 0.000001892 0.000001887 39 1 -0.000000540 0.000003352 0.000000778 40 1 0.000000191 -0.000001158 -0.000000179 41 1 -0.000000705 0.000004186 0.000000944 42 1 0.000000562 -0.000002819 0.000003725 43 1 0.000000711 -0.000004359 -0.000002309 44 1 -0.000000140 0.000001602 0.000006549 45 1 0.000000486 -0.000003097 -0.000002594 46 1 -0.000000279 0.000001665 -0.000000441 47 1 0.000000281 -0.000001852 -0.000002151 48 1 -0.000000501 0.000002931 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006549 RMS 0.000001805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000635 RMS 0.000000072 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 123 124 125 127 168 DE= -5.46D-12 DEPred=-1.98D-11 R= 2.75D-01 Trust test= 2.75D-01 RLast= 9.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00280 0.00339 0.00487 0.00503 0.00570 Eigenvalues --- 0.00807 0.00995 0.01204 0.01498 0.01506 Eigenvalues --- 0.01710 0.01855 0.01925 0.02078 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02228 0.02247 0.02254 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02477 Eigenvalues --- 0.02515 0.02611 0.02789 0.03669 0.03971 Eigenvalues --- 0.05024 0.05166 0.05305 0.05513 0.05619 Eigenvalues --- 0.05699 0.05991 0.06404 0.06538 0.06932 Eigenvalues --- 0.08113 0.08348 0.08431 0.09328 0.12306 Eigenvalues --- 0.14638 0.15151 0.15512 0.15904 0.15975 Eigenvalues --- 0.15994 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16042 0.16110 0.16177 0.16476 0.16866 Eigenvalues --- 0.17331 0.19496 0.21739 0.22121 0.22236 Eigenvalues --- 0.22863 0.23170 0.23281 0.24066 0.24096 Eigenvalues --- 0.24682 0.24786 0.24899 0.24982 0.25082 Eigenvalues --- 0.25580 0.25887 0.26351 0.26977 0.27681 Eigenvalues --- 0.28781 0.29482 0.30053 0.31468 0.31818 Eigenvalues --- 0.32722 0.33303 0.33741 0.34508 0.34525 Eigenvalues --- 0.34598 0.34693 0.34877 0.35006 0.35213 Eigenvalues --- 0.35474 0.35492 0.35579 0.35616 0.35669 Eigenvalues --- 0.35745 0.35794 0.36062 0.36073 0.36569 Eigenvalues --- 0.37089 0.40682 0.41667 0.42358 0.42698 Eigenvalues --- 0.42976 0.43721 0.44336 0.46088 0.46614 Eigenvalues --- 0.46745 0.46979 0.47638 0.47874 0.48017 Eigenvalues --- 0.48315 0.49292 0.50044 0.50522 0.52254 Eigenvalues --- 0.52561 0.53726 0.55698 0.56538 0.61359 Eigenvalues --- 0.63936 0.66682 1.32393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-5.47357193D-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= 2.80040569D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003489 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.680038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701445 2.596207 2 9 0 -3.549691 -0.999409 1.766641 3 9 0 -6.991878 -0.956885 -1.398855 4 8 0 -0.814835 0.236322 -1.265776 5 7 0 -2.119046 2.019099 0.700569 6 7 0 1.555734 -1.052733 0.249914 7 7 0 -1.848857 2.725703 -0.421733 8 7 0 -3.658629 3.572123 0.623458 9 7 0 8.633003 0.990647 -1.670350 10 6 0 -1.514116 -0.222436 -0.134674 11 6 0 -0.878729 -1.580938 0.288763 12 6 0 -1.367038 0.817492 1.003881 13 6 0 -2.998752 -0.433057 -0.467698 14 6 0 -0.818897 -2.561915 -0.886635 15 6 0 0.489460 -1.408493 0.897812 16 6 0 -3.943045 -0.805898 0.487405 17 6 0 -3.470905 -0.247747 -1.767056 18 6 0 2.658963 -0.984296 1.074908 19 6 0 -5.286149 -0.988199 0.208273 20 6 0 -4.810071 -0.420052 -2.100269 21 6 0 -3.203618 2.529754 1.300457 22 6 0 2.417500 -1.300439 2.383291 23 6 0 -5.695416 -0.787373 -1.100574 24 6 0 3.954000 -0.573949 0.498521 25 6 0 -2.799193 3.644531 -0.422068 26 6 0 5.152195 -0.726496 1.207417 27 6 0 3.990392 -0.016961 -0.785696 28 6 0 6.357602 -0.323725 0.655657 29 6 0 5.190407 0.387313 -1.349016 30 6 0 6.379633 0.236309 -0.627153 31 6 0 7.625815 0.653208 -1.204213 32 1 0 -1.530262 -1.997717 1.061592 33 1 0 -0.312867 1.081554 1.107252 34 1 0 -1.734977 0.429385 1.952515 35 1 0 -0.160208 -2.178894 -1.666828 36 1 0 -1.815023 -2.714673 -1.308647 37 1 0 -0.436373 -3.527146 -0.546774 38 1 0 -1.012609 1.183148 -1.366239 39 1 0 -2.758070 0.032890 -2.532529 40 1 0 -5.983065 -1.274477 0.985466 41 1 0 -5.163984 -0.273766 -3.113424 42 1 0 -3.612930 2.120648 2.212706 43 1 0 3.102403 -1.307249 3.218164 44 1 0 -2.866865 4.390489 -1.200689 45 1 0 5.152728 -1.174160 2.194951 46 1 0 3.064089 0.097124 -1.336002 47 1 0 7.280627 -0.446625 1.210542 48 1 0 5.210050 0.820232 -2.342693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599969 4.266383 6.292640 0.000000 5 N 5.073720 3.506372 6.083466 2.957326 0.000000 6 N 2.560116 5.326225 8.705705 3.094927 4.810744 7 N 5.960697 4.643089 6.400539 2.824647 1.353460 8 N 7.159184 4.713559 5.975970 4.773253 2.188183 9 N 9.348064 12.813714 15.748128 9.486534 11.058280 10 C 3.851088 2.891755 5.669519 1.406714 2.467398 11 C 2.834504 3.107465 6.372448 2.392301 3.829914 12 C 3.663062 2.940562 6.368703 2.407079 1.449612 13 C 5.014761 2.369928 4.133582 2.419606 2.855136 14 C 3.920880 4.115645 6.398764 2.823808 5.019491 15 C 1.745062 4.151741 7.838945 3.014583 4.311797 16 C 5.234197 1.352264 3.588337 3.734376 3.369424 17 C 6.251246 3.613616 3.610499 2.745963 3.613210 18 C 2.534357 6.247088 9.962881 4.363024 5.655960 19 C 6.542501 2.333222 2.343790 4.864661 4.395081 20 C 7.399936 4.108187 2.353817 4.133899 4.586476 21 C 5.942797 3.576602 5.813248 4.189471 1.340496 22 C 1.715573 6.006517 10.146875 5.111293 5.867805 23 C 7.497607 3.587481 1.341089 4.989521 4.889869 24 C 3.981632 7.621976 11.115706 5.148889 6.606558 25 C 7.097841 5.188436 6.301250 4.033040 2.089244 26 C 4.705682 8.724106 12.422731 6.530631 7.788847 27 C 4.968923 8.020753 11.039461 4.835787 6.609067 28 C 6.079666 9.992261 13.521484 7.446435 8.794567 29 C 6.287191 9.381878 12.256322 6.007716 7.764769 30 C 6.759469 10.288281 13.446804 7.222756 8.784574 31 C 8.190512 11.681141 14.707388 8.451163 10.022783 32 H 2.775304 2.360468 6.079999 3.304452 4.075760 33 H 3.334632 3.904130 7.419232 2.568589 2.075250 34 H 3.345915 2.317151 6.386583 3.352810 2.059629 35 H 4.387929 4.966739 6.945274 2.534294 5.202381 36 H 4.787611 3.925379 5.467887 3.116181 5.151502 37 H 3.827563 4.629697 7.092738 3.850179 5.928582 38 H 5.212963 4.584242 6.350785 0.972465 2.488918 39 H 6.458364 4.491678 4.493329 2.328564 3.847895 40 H 6.948919 2.570449 2.608363 5.836198 5.085219 41 H 8.352750 5.191101 2.597613 4.752798 5.392162 42 H 5.822807 3.152416 5.825107 4.845602 2.128041 43 H 2.452463 6.815573 11.105590 6.150860 6.683293 44 H 8.043923 6.190500 6.756435 4.633807 3.130097 45 H 4.439358 8.714705 12.667048 7.041157 8.081385 46 H 4.898131 7.387209 10.111249 3.882056 5.891222 47 H 6.780328 10.858665 14.518048 8.493236 9.731070 48 H 7.108233 9.845343 12.366730 6.148165 8.025857 6 7 8 9 10 6 N 0.000000 7 N 5.130198 0.000000 8 N 6.979858 2.254800 0.000000 9 N 7.612526 10.697610 12.767529 0.000000 10 C 3.203324 2.980936 4.424068 10.334114 0.000000 11 C 2.491409 4.471366 5.864632 10.046105 1.558378 12 C 3.550888 2.430184 3.603346 10.352890 1.548996 13 C 4.652130 3.361865 4.203276 11.780112 1.536037 14 C 3.034509 5.407019 6.926101 10.127849 2.553808 15 C 1.297412 4.929554 6.487561 8.869533 2.546974 16 C 5.509437 4.205278 4.389359 12.885669 2.574316 17 C 5.475698 3.644495 4.510123 12.167480 2.548398 18 C 1.379280 6.026978 7.802354 6.864838 4.411134 19 C 6.842315 5.099506 4.859809 14.184071 3.864226 20 C 6.815213 4.634873 4.968095 13.523726 3.842647 21 C 6.048908 2.199934 1.323592 12.300412 3.533917 22 C 2.314152 6.502291 7.984874 7.766181 4.791643 23 C 7.380611 5.253432 5.111359 14.449554 4.328439 24 C 2.458194 6.738525 8.669350 5.389345 5.515867 25 C 6.440593 1.321886 1.355359 11.802390 4.085028 26 C 3.736010 7.974117 9.820883 4.831786 6.818723 27 C 2.841280 6.461541 8.565907 4.832362 5.546680 28 C 4.873809 8.820756 10.747257 3.509321 7.911942 29 C 4.223879 7.475237 9.609324 3.509806 6.840837 30 C 5.069603 8.599263 10.651684 2.595181 7.922390 31 C 6.470750 9.730207 11.798268 1.159990 9.243863 32 H 3.327940 4.961094 5.978715 10.940100 2.140779 33 H 2.963424 2.720346 4.198941 9.367601 2.164664 34 H 3.990527 3.305011 3.917095 10.997054 2.197728 35 H 2.808308 5.334498 7.110454 9.347009 2.829893 36 H 4.068558 5.512300 6.830499 11.091505 2.771282 37 H 3.275045 6.411619 7.883653 10.194433 3.500351 38 H 3.769284 1.992706 4.082587 9.652325 1.934924 39 H 5.246853 3.540250 4.826741 11.463734 2.713360 40 H 7.577843 5.922274 5.387355 15.027096 4.725781 41 H 7.554696 5.218437 5.569672 13.929754 4.711382 42 H 6.374794 3.227741 2.152807 12.896431 3.924953 43 H 3.356705 7.350410 8.732257 7.730810 5.807804 44 H 7.161864 2.101101 2.150378 12.001103 4.923961 45 H 4.091000 8.430786 10.130982 5.633760 7.125991 46 H 2.472333 5.646446 7.817290 5.650043 4.743972 47 H 5.836486 9.801809 11.668861 3.492021 8.899852 48 H 4.856298 7.559700 9.748046 3.492520 7.153804 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910869 3.075599 0.000000 15 C 1.507521 2.900490 3.870881 2.495282 0.000000 16 C 3.167046 3.088357 1.393887 3.838213 4.492066 17 C 3.566955 3.638555 1.394847 3.628175 4.912570 18 C 3.672774 4.411368 5.890097 4.293255 2.217667 19 C 4.447828 4.387817 2.448940 4.861249 5.831790 20 C 4.744532 4.798097 2.438510 4.689345 6.168512 21 C 4.829744 2.528403 3.456384 6.032856 5.413939 22 C 3.915464 4.550949 6.181932 4.770535 2.436321 23 C 5.075479 5.073379 2.792502 5.193766 6.529321 24 C 4.940980 5.523128 7.020982 5.352682 3.585935 25 C 5.612396 3.475133 4.082723 6.531260 6.171739 26 C 6.160035 6.702666 8.326467 6.588456 4.722506 27 C 5.225785 5.709725 7.008737 5.442081 4.126389 28 C 7.353888 7.816246 9.424184 7.674001 5.972474 29 C 6.587165 6.980062 8.277201 6.709954 5.511085 30 C 7.538242 7.937818 9.403594 7.727627 6.302779 31 C 8.918949 9.261430 10.705319 9.041628 7.719889 32 H 1.093373 2.820527 2.635025 2.149406 2.110281 33 H 2.842357 1.091646 3.462441 4.184079 2.624486 34 H 2.746386 1.088997 2.863279 4.224672 3.072184 35 H 2.167524 4.191355 3.541637 1.090540 2.755534 36 H 2.171110 4.245546 2.704474 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726295 38 H 3.224458 2.424209 2.713717 3.780614 3.754829 39 H 3.754471 3.880304 2.130390 3.633506 4.938753 40 H 5.160772 5.067975 3.424295 5.641887 6.474506 41 H 5.625565 5.706123 3.422494 5.392030 7.024176 42 H 4.987901 2.864176 3.752758 6.272075 5.568967 43 H 4.950324 5.421575 7.181496 5.813790 3.495962 44 H 6.467541 4.458241 4.880703 7.254565 7.021169 45 H 6.338572 6.920454 8.607297 6.861657 4.845983 46 H 4.582746 5.062496 6.147608 4.727579 3.726328 47 H 8.289235 8.742014 10.415484 8.629883 6.866071 48 H 7.054318 7.379543 8.512976 7.064504 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796657 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512034 4.146757 6.838806 4.231524 4.779852 22 C 6.655485 7.280581 1.367523 8.010893 8.550742 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900458 7.769714 1.475712 9.253983 9.142556 25 C 4.684214 4.172531 7.311528 5.295703 4.835372 26 C 9.124040 9.134251 2.510025 10.489318 10.501497 27 C 8.073576 7.529096 2.484006 9.380059 8.907230 28 C 10.313298 10.122986 3.780483 11.671273 11.503101 29 C 9.392345 8.694618 3.763632 10.680609 10.061103 30 C 10.434851 9.928080 4.269692 11.759585 11.305324 31 C 11.782575 11.147453 5.704860 13.092294 12.514235 32 H 2.751662 3.850940 4.310081 3.981705 4.821156 33 H 4.138221 4.472348 3.619470 5.461280 5.724321 34 H 2.923702 4.160188 4.698447 4.202708 5.157791 35 H 4.564613 3.834069 4.109976 5.586505 4.990253 36 H 3.376048 3.006294 5.356499 4.162989 3.855161 37 H 4.557572 4.631622 4.321694 5.526000 5.585393 38 H 3.997469 2.872514 4.912988 5.045492 4.186857 39 H 3.350781 1.082977 6.587299 3.865981 2.145394 40 H 2.151584 3.865424 8.647361 1.082440 3.409944 41 H 3.839248 2.163307 8.901992 3.399854 1.083114 42 H 3.413255 4.633355 7.090269 4.059846 5.146849 43 H 7.572762 8.317652 2.212348 8.917906 9.574972 44 H 5.568686 4.711568 8.037501 6.063695 5.265605 45 H 9.261988 9.535344 2.740330 10.627870 10.875429 46 H 7.296587 6.558269 2.673216 8.560910 7.928050 47 H 11.252680 11.158005 4.654811 12.618308 12.535835 48 H 9.717659 8.765324 4.630805 10.952079 10.099500 21 22 23 24 25 21 C 0.000000 22 C 6.887661 0.000000 23 C 4.793468 8.844205 0.000000 24 C 7.842675 2.537908 9.783347 0.000000 25 C 2.091263 7.716000 5.337626 8.015526 0.000000 26 C 8.968357 3.031608 11.090590 1.400527 9.218767 27 C 7.911483 3.763481 9.721500 1.400276 7.722513 28 C 9.998751 4.411699 12.189116 2.421695 10.037700 29 C 9.059217 4.946477 10.951838 2.422007 8.677696 30 C 10.040630 5.207962 12.127608 2.794165 9.793308 31 C 11.272595 6.619174 13.399299 4.229355 10.873847 32 H 4.832719 4.221127 4.846484 5.693969 5.970460 33 H 3.238989 3.841494 6.110582 4.617077 3.884518 34 H 2.644548 4.518952 5.146546 5.956948 4.136226 35 H 6.343382 4.880546 5.735461 4.918464 6.513520 36 H 6.019936 5.791780 4.337653 6.413281 6.495697 37 H 6.910567 4.657048 5.955719 5.393457 7.551914 38 H 3.704744 5.656220 5.087457 5.588552 3.184610 39 H 4.596153 7.261514 3.369174 7.389681 4.183262 40 H 4.721940 8.516107 2.161383 9.973621 6.026179 41 H 5.584362 9.420554 2.144243 9.811925 5.309301 42 H 1.080325 6.935346 4.875567 8.213265 3.150622 43 H 7.626669 1.079884 9.814448 2.942686 8.520578 44 H 3.135517 8.553133 5.900930 8.605646 1.080409 45 H 9.184096 2.744611 11.344264 2.162192 9.659276 46 H 7.221686 4.025469 8.807196 2.146568 6.913569 47 H 10.898912 5.074873 13.184652 3.404355 11.000260 48 H 9.326564 5.884769 11.093081 3.404982 8.707091 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803858 6.149267 8.073749 7.527734 8.391017 33 H 5.757255 4.827839 6.831830 6.066404 6.965067 34 H 7.023131 6.362144 8.230361 7.672211 8.516975 35 H 6.212275 4.762124 7.163619 5.942685 7.048663 36 H 7.669782 6.422926 8.738817 7.661592 8.736425 37 H 6.492527 5.654620 7.606960 6.901248 7.786397 38 H 6.948039 5.177578 7.789655 6.253883 7.489191 39 H 8.782719 6.971058 9.663704 8.043917 9.336458 40 H 11.150944 10.207263 12.381630 11.535070 12.558635 41 H 11.193666 9.449173 12.122516 10.524427 11.819340 42 H 9.270613 8.448095 10.383201 9.653448 10.557786 43 H 2.929509 4.299332 4.257943 5.300040 5.282922 44 H 9.812636 8.162096 10.524287 8.998169 10.153023 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279434 3.311502 0.000000 34 H 9.881268 2.593545 1.778255 0.000000 35 H 8.298010 3.058455 4.283614 4.731032 0.000000 36 H 10.024119 2.492618 4.743879 4.530639 1.775885 37 H 9.105298 2.474386 4.898078 4.856640 1.774421 38 H 8.656180 4.034877 2.572570 3.479095 3.481418 39 H 10.486862 4.306806 4.508516 4.617310 3.519988 40 H 13.918056 4.511799 6.141405 4.678096 6.462066 41 H 12.964695 5.797128 6.571478 6.157617 5.546163 42 H 11.837995 4.756417 3.632101 2.540626 6.742265 43 H 6.622844 5.156465 4.671873 5.293204 5.938648 44 H 11.138385 6.907503 4.774782 5.187891 7.120398 45 H 4.583639 6.828257 6.011994 7.076059 6.644555 46 H 4.597385 5.589711 4.282806 5.827158 3.960530 47 H 2.675785 8.947616 7.746428 9.088401 8.163702 48 H 2.675810 8.059887 6.517133 8.175266 6.187990 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979975 4.815645 0.000000 39 H 3.152194 4.691199 2.393734 0.000000 40 H 4.970884 6.179650 6.022946 4.948343 0.000000 41 H 4.520042 6.286690 4.733833 2.493973 4.298048 42 H 6.246017 7.042927 4.522104 5.254215 4.318626 43 H 6.830369 5.623667 6.644708 8.319350 9.355840 44 H 7.183408 8.308058 3.708464 4.557883 6.825087 45 H 7.949713 6.655197 7.500023 9.294448 11.201732 46 H 5.631402 5.100142 4.218984 5.944185 9.440418 47 H 9.706760 8.492929 8.835933 10.724548 13.291408 48 H 7.931989 7.348953 6.309251 8.009174 11.863822 41 42 43 44 45 41 H 0.000000 42 H 6.042073 0.000000 43 H 10.463758 7.606387 0.000000 44 H 5.539908 4.166540 9.360696 0.000000 45 H 11.637186 9.364446 2.295324 10.334871 0.000000 46 H 8.426029 7.827551 4.765937 7.323080 4.294904 47 H 13.175541 11.236762 4.714740 11.497099 2.454856 48 H 10.459992 10.014376 6.315970 8.904350 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833755 0.0627197 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9416175690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8995002975 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.33D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3610 233. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000590 -0.000003409 -0.000002313 2 9 0.000000413 -0.000002226 -0.000000396 3 9 -0.000000346 0.000001999 0.000000461 4 8 -0.000000362 0.000001765 0.000000546 5 7 0.000000403 -0.000001084 0.000003566 6 7 -0.000000320 -0.000000507 -0.000001482 7 7 -0.000000204 0.000000527 0.000004047 8 7 0.000000113 -0.000000601 0.000005456 9 7 -0.000000938 0.000001722 -0.000000276 10 6 -0.000000121 0.000000311 0.000000237 11 6 0.000000085 -0.000000571 -0.000001845 12 6 0.000000199 -0.000001354 0.000001522 13 6 -0.000000029 0.000000708 0.000000247 14 6 -0.000000314 0.000001200 -0.000002977 15 6 0.000000545 -0.000001097 -0.000002042 16 6 0.000000113 -0.000000579 -0.000000073 17 6 -0.000000351 0.000002392 0.000000540 18 6 0.000000167 -0.000001529 -0.000001884 19 6 -0.000000025 -0.000000150 -0.000000101 20 6 -0.000000501 0.000002857 0.000000651 21 6 0.000000422 -0.000001973 0.000004234 22 6 0.000000491 -0.000003252 -0.000001952 23 6 -0.000000224 0.000001548 0.000000524 24 6 0.000000097 -0.000000767 -0.000001577 25 6 0.000000158 0.000000836 0.000005449 26 6 0.000000296 -0.000001851 -0.000001940 27 6 -0.000000235 0.000000917 -0.000000757 28 6 0.000000190 -0.000001072 -0.000001705 29 6 -0.000000295 0.000001600 -0.000000627 30 6 -0.000000093 0.000000630 -0.000001045 31 6 0.000000417 0.000001562 -0.000001071 32 1 0.000000192 -0.000001342 -0.000002135 33 1 0.000000296 -0.000001565 0.000001583 34 1 0.000000496 -0.000002484 0.000001089 35 1 -0.000000424 0.000002170 -0.000002719 36 1 -0.000000382 0.000001741 -0.000003036 37 1 -0.000000211 0.000000708 -0.000004411 38 1 -0.000000238 0.000001679 0.000001919 39 1 -0.000000601 0.000003389 0.000000807 40 1 0.000000207 -0.000001167 -0.000000204 41 1 -0.000000715 0.000004213 0.000000927 42 1 0.000000582 -0.000002865 0.000003730 43 1 0.000000702 -0.000004335 -0.000002303 44 1 -0.000000149 0.000001650 0.000006526 45 1 0.000000467 -0.000003017 -0.000002609 46 1 -0.000000313 0.000001606 -0.000000469 47 1 0.000000260 -0.000001794 -0.000002108 48 1 -0.000000507 0.000002863 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006526 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000683 RMS 0.000000079 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 123 124 125 127 169 DE= 2.59D-11 DEPred=-1.68D-11 R=-1.54D+00 Trust test=-1.54D+00 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00298 0.00359 0.00483 0.00503 0.00567 Eigenvalues --- 0.00803 0.00989 0.01203 0.01488 0.01504 Eigenvalues --- 0.01709 0.01854 0.01920 0.02078 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02222 0.02227 0.02246 0.02255 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02477 Eigenvalues --- 0.02515 0.02603 0.02785 0.03671 0.03968 Eigenvalues --- 0.05021 0.05163 0.05313 0.05514 0.05618 Eigenvalues --- 0.05699 0.05987 0.06395 0.06538 0.06937 Eigenvalues --- 0.08114 0.08342 0.08431 0.09328 0.12301 Eigenvalues --- 0.14638 0.15151 0.15508 0.15903 0.15975 Eigenvalues --- 0.15994 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16041 0.16110 0.16178 0.16476 0.16866 Eigenvalues --- 0.17333 0.19497 0.21759 0.22127 0.22236 Eigenvalues --- 0.22863 0.23165 0.23282 0.24068 0.24095 Eigenvalues --- 0.24672 0.24779 0.24898 0.24983 0.25085 Eigenvalues --- 0.25584 0.25886 0.26352 0.26976 0.27687 Eigenvalues --- 0.28782 0.29484 0.30051 0.31470 0.31819 Eigenvalues --- 0.32722 0.33303 0.33740 0.34508 0.34525 Eigenvalues --- 0.34598 0.34693 0.34877 0.35004 0.35214 Eigenvalues --- 0.35474 0.35492 0.35579 0.35616 0.35669 Eigenvalues --- 0.35746 0.35794 0.36062 0.36073 0.36568 Eigenvalues --- 0.37088 0.40683 0.41665 0.42344 0.42694 Eigenvalues --- 0.42975 0.43723 0.44336 0.46088 0.46600 Eigenvalues --- 0.46749 0.46982 0.47636 0.47873 0.48012 Eigenvalues --- 0.48320 0.49294 0.50038 0.50533 0.52257 Eigenvalues --- 0.52559 0.53728 0.55694 0.56540 0.61357 Eigenvalues --- 0.63942 0.66814 1.32467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-6.41768683D-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= 2.98492463D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003481 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.13064 D102 0.02405 -0.00000 0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11917 -0.00000 0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 -0.00000 -0.00000 3.13695 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 3.12347 0.00000 0.00000 0.00000 0.00000 3.12347 D112 -0.01142 0.00000 0.00000 0.00000 0.00000 -0.01142 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 3.14001 0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.876122D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763095 -1.701409 2.596214 2 9 0 -3.549698 -0.999445 1.766628 3 9 0 -6.991871 -0.956880 -1.398883 4 8 0 -0.814830 0.236338 -1.265756 5 7 0 -2.119058 2.019093 0.700594 6 7 0 1.555738 -1.052737 0.249912 7 7 0 -1.848853 2.725712 -0.421695 8 7 0 -3.658650 3.572107 0.623471 9 7 0 8.633010 0.990607 -1.670378 10 6 0 -1.514118 -0.222433 -0.134663 11 6 0 -0.878726 -1.580936 0.288765 12 6 0 -1.367051 0.817484 1.003902 13 6 0 -2.998750 -0.433055 -0.467700 14 6 0 -0.818894 -2.561906 -0.886637 15 6 0 0.489463 -1.408486 0.897814 16 6 0 -3.943046 -0.805915 0.487393 17 6 0 -3.470898 -0.247724 -1.767057 18 6 0 2.658965 -0.984285 1.074907 19 6 0 -5.286149 -0.988217 0.208252 20 6 0 -4.810062 -0.420027 -2.100278 21 6 0 -3.203646 2.529732 1.300466 22 6 0 2.417499 -1.300405 2.383296 23 6 0 -5.695411 -0.787368 -1.100593 24 6 0 3.954003 -0.573948 0.498516 25 6 0 -2.799194 3.644534 -0.422037 26 6 0 5.152193 -0.726452 1.207430 27 6 0 3.990402 -0.017014 -0.785724 28 6 0 6.357601 -0.323689 0.655665 29 6 0 5.190418 0.387248 -1.349050 30 6 0 6.379639 0.236289 -0.627170 31 6 0 7.625822 0.653177 -1.204235 32 1 0 -1.530256 -1.997720 1.061594 33 1 0 -0.312882 1.081547 1.107285 34 1 0 -1.734997 0.429369 1.952531 35 1 0 -0.160209 -2.178878 -1.666831 36 1 0 -1.815021 -2.714667 -1.308646 37 1 0 -0.436363 -3.527137 -0.546783 38 1 0 -1.012601 1.183166 -1.366208 39 1 0 -2.758061 0.032930 -2.532521 40 1 0 -5.983067 -1.274510 0.985437 41 1 0 -5.163971 -0.273724 -3.113432 42 1 0 -3.612974 2.120612 2.212702 43 1 0 3.102399 -1.307201 3.218171 44 1 0 -2.866856 4.390501 -1.200650 45 1 0 5.152723 -1.174071 2.194983 46 1 0 3.064103 0.097038 -1.336044 47 1 0 7.280622 -0.446555 1.210564 48 1 0 5.210065 0.820125 -2.342746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447601 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599949 4.266382 6.292640 0.000000 5 N 5.073689 3.506383 6.083463 2.957323 0.000000 6 N 2.560116 5.326232 8.705707 3.094925 4.810757 7 N 5.960659 4.643104 6.400547 2.824646 1.353460 8 N 7.159157 4.713572 5.975951 4.773243 2.188183 9 N 9.348065 12.813730 15.748121 9.486534 11.058312 10 C 3.851073 2.891754 5.669519 1.406714 2.467397 11 C 2.834504 3.107459 6.372452 2.392301 3.829913 12 C 3.663033 2.940566 6.368700 2.407079 1.449611 13 C 5.014756 2.369928 4.133583 2.419605 2.855135 14 C 3.920893 4.115628 6.398761 2.823812 5.019490 15 C 1.745063 4.151743 7.838949 3.014575 4.311795 16 C 5.234196 1.352264 3.588337 3.734375 3.369430 17 C 6.251242 3.613616 3.610499 2.745963 3.613202 18 C 2.534357 6.247095 9.962882 4.363013 5.655961 19 C 6.542504 2.333222 2.343790 4.864660 4.395085 20 C 7.399937 4.108187 2.353817 4.133899 4.586468 21 C 5.942773 3.576611 5.813226 4.189462 1.340495 22 C 1.715573 6.006521 10.146878 5.111273 5.867785 23 C 7.497610 3.587480 1.341089 4.989521 4.889866 24 C 3.981633 7.621986 11.115706 5.148883 6.606570 25 C 7.097806 5.188453 6.301252 4.033033 2.089245 26 C 4.705682 8.724112 12.422731 6.530619 7.788838 27 C 4.968924 8.020771 11.039458 4.835791 6.609113 28 C 6.079666 9.992270 13.521483 7.446426 8.794566 29 C 6.287192 9.381897 12.256318 6.007722 7.764818 30 C 6.759470 10.288295 13.446801 7.222754 8.784600 31 C 8.190514 11.681157 14.707383 8.451163 10.022813 32 H 2.775306 2.360460 6.080011 3.304453 4.075757 33 H 3.334589 3.904131 7.419229 2.568590 2.075250 34 H 3.345895 2.317155 6.386578 3.352811 2.059628 35 H 4.387941 4.966723 6.945263 2.534296 5.202379 36 H 4.787620 3.925354 5.467882 3.116192 5.151501 37 H 3.827586 4.629681 7.092741 3.850182 5.928581 38 H 5.212933 4.584246 6.350790 0.972465 2.488914 39 H 6.458359 4.491678 4.493329 2.328565 3.847883 40 H 6.948925 2.570449 2.608363 5.836198 5.085225 41 H 8.352751 5.191101 2.597613 4.752798 5.392151 42 H 5.822792 3.152419 5.825071 4.845593 2.128041 43 H 2.452463 6.815577 11.105593 6.150838 6.683266 44 H 8.043886 6.190519 6.756443 4.633802 3.130097 45 H 4.439358 8.714706 12.667051 7.041141 8.081354 46 H 4.898132 7.387232 10.111246 3.882070 5.891294 47 H 6.780327 10.858670 14.518047 8.493224 9.731057 48 H 7.108235 9.845366 12.366724 6.148177 8.025926 6 7 8 9 10 6 N 0.000000 7 N 5.130202 0.000000 8 N 6.979869 2.254800 0.000000 9 N 7.612526 10.697628 12.767568 0.000000 10 C 3.203329 2.980938 4.424062 10.334123 0.000000 11 C 2.491409 4.471366 5.864628 10.046104 1.558379 12 C 3.550905 2.430183 3.603346 10.352921 1.548996 13 C 4.652133 3.361872 4.203265 11.780115 1.536037 14 C 3.034503 5.407022 6.926092 10.127837 2.553808 15 C 1.297411 4.929545 6.487559 8.869533 2.546972 16 C 5.509442 4.205291 4.389360 12.885677 2.574315 17 C 5.475699 3.644495 4.510097 12.167473 2.548399 18 C 1.379280 6.026966 7.802356 6.864839 4.411133 19 C 6.842318 5.099519 4.859805 14.184075 3.864225 20 C 6.815213 4.634875 4.968067 13.523716 3.842647 21 C 6.048924 2.199934 1.323593 12.300457 3.533909 22 C 2.314152 6.502257 7.984857 7.766183 4.791634 23 C 7.380613 5.253441 5.111341 14.449550 4.328439 24 C 2.458194 6.738522 8.669364 5.389345 5.515870 25 C 6.440598 1.321886 1.355359 11.802414 4.085026 26 C 3.736013 7.974091 9.820875 4.831786 6.818720 27 C 2.841277 6.461575 8.565957 4.832362 5.546694 28 C 4.873811 8.820739 10.747258 3.509321 7.911942 29 C 4.223877 7.475275 9.609379 3.509806 6.840851 30 C 5.069603 8.599274 10.651715 2.595181 7.922397 31 C 6.470750 9.730223 11.798304 1.159990 9.243872 32 H 3.327939 4.961094 5.978711 10.940098 2.140779 33 H 2.963444 2.720342 4.198944 9.367639 2.164664 34 H 3.990550 3.305011 3.917096 10.997092 2.197729 35 H 2.808304 5.334499 7.110443 9.346998 2.829891 36 H 4.068554 5.512309 6.830488 11.091495 2.771283 37 H 3.275033 6.411621 7.883647 10.194411 3.500352 38 H 3.769280 1.992704 4.082577 9.652327 1.934924 39 H 5.246853 3.540243 4.826709 11.463723 2.713361 40 H 7.577847 5.922290 5.387358 15.027103 4.725780 41 H 7.554696 5.218435 5.569636 13.929739 4.711382 42 H 6.374816 3.227741 2.152807 12.896486 3.924944 43 H 3.356706 7.350368 8.732234 7.730814 5.807792 44 H 7.161865 2.101101 2.150378 12.001118 4.923961 45 H 4.091005 8.430739 10.130950 5.633760 7.125982 46 H 2.472327 5.646511 7.817366 5.650042 4.743994 47 H 5.836489 9.801778 11.668847 3.492022 8.899849 48 H 4.856294 7.559763 9.748126 3.492520 7.153823 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900491 3.870882 2.495284 0.000000 16 C 3.167044 3.088358 1.393887 3.838201 4.492068 17 C 3.566961 3.638551 1.394847 3.628181 4.912572 18 C 3.672774 4.411374 5.890096 4.293256 2.217667 19 C 4.447828 4.387817 2.448940 4.861239 5.831794 20 C 4.744538 4.798092 2.438510 4.689349 6.168515 21 C 4.829739 2.528403 3.456370 6.032846 5.413940 22 C 3.915464 4.550934 6.181928 4.770544 2.436321 23 C 5.075482 5.073376 2.792502 5.193763 6.529325 24 C 4.940980 5.523144 7.020983 5.352679 3.585935 25 C 5.612395 3.475132 4.082724 6.531258 6.171732 26 C 6.160038 6.702665 8.326465 6.588467 4.722508 27 C 5.225781 5.709769 7.008743 5.442057 4.126387 28 C 7.353891 7.816252 9.424183 7.674007 5.972475 29 C 6.587161 6.980107 8.277207 6.709930 5.511083 30 C 7.538242 7.937845 9.403597 7.727619 6.302779 31 C 8.918949 9.261460 10.705322 9.041618 7.719889 32 H 1.093373 2.820521 2.635032 2.149406 2.110281 33 H 2.842354 1.091646 3.462440 4.184080 2.624481 34 H 2.746388 1.088997 2.863279 4.224671 3.072192 35 H 2.167523 4.191357 3.541628 1.090540 2.755537 36 H 2.171109 4.245545 2.704471 1.092564 3.447495 37 H 2.163682 4.706011 4.018137 1.092475 2.726297 38 H 3.224457 2.424208 2.713720 3.780618 3.754818 39 H 3.754480 3.880300 2.130390 3.633521 4.938754 40 H 5.160770 5.067976 3.424295 5.641873 6.474510 41 H 5.625573 5.706117 3.422494 5.392039 7.024179 42 H 4.987896 2.864176 3.752738 6.272062 5.568973 43 H 4.950324 5.421555 7.181490 5.813800 3.495962 44 H 6.467541 4.458241 4.880707 7.254565 7.021159 45 H 6.338578 6.920435 8.607293 6.861682 4.845987 46 H 4.582739 5.062560 6.147618 4.727537 3.726324 47 H 8.289239 8.742011 10.415481 8.629897 6.866073 48 H 7.054312 7.379602 8.512985 7.064469 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630501 6.796653 0.000000 19 C 1.383863 2.783039 7.992242 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512028 4.146731 6.838815 4.231514 4.779823 22 C 6.655487 7.280576 1.367523 8.010897 8.550739 23 C 2.364915 2.384082 8.635228 1.385969 1.384973 24 C 7.900463 7.769710 1.475712 9.253987 9.142552 25 C 4.684225 4.172521 7.311519 5.295714 4.835363 26 C 9.124042 9.134246 2.510026 10.489321 10.501493 27 C 8.073586 7.529092 2.484006 9.380065 8.907224 28 C 10.313302 10.122981 3.780484 11.671276 11.503095 29 C 9.392355 8.694614 3.763632 10.680615 10.061095 30 C 10.434858 9.928075 4.269693 11.759589 11.305318 31 C 11.782583 11.147447 5.704861 13.092298 12.514227 32 H 2.751665 3.850953 4.310081 3.981711 4.821169 33 H 4.138221 4.472344 3.619473 5.461279 5.724318 34 H 2.923703 4.160185 4.698462 4.202706 5.157786 35 H 4.564599 3.834066 4.109979 5.586489 4.990247 36 H 3.376030 3.006306 5.356500 4.162973 3.855169 37 H 4.557564 4.631632 4.321693 5.525994 5.585403 38 H 3.997473 2.872516 4.912971 5.045497 4.186860 39 H 3.350781 1.082977 6.587294 3.865981 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413240 4.633323 7.090288 4.059822 5.146811 43 H 7.572763 8.317645 2.212349 8.917909 9.574969 44 H 5.568700 4.711562 8.037486 6.063711 5.265602 45 H 9.261987 9.535340 2.740331 10.627873 10.875428 46 H 7.296601 6.558267 2.673215 8.560918 7.928044 47 H 11.252681 11.157998 4.654811 12.618310 12.535829 48 H 9.717671 8.765320 4.630805 10.952086 10.099491 21 22 23 24 25 21 C 0.000000 22 C 6.887651 0.000000 23 C 4.793446 8.844207 0.000000 24 C 7.842696 2.537909 9.783347 0.000000 25 C 2.091263 7.715970 5.337627 8.015527 0.000000 26 C 8.968357 3.031606 11.090590 1.400527 9.218743 27 C 7.911537 3.763483 9.721500 1.400276 7.722552 28 C 9.998761 4.411699 12.189115 2.421695 10.037685 29 C 9.059276 4.946480 10.951836 2.422008 8.677739 30 C 10.040667 5.207964 12.127606 2.794166 9.793323 31 C 11.272637 6.619176 13.399297 4.229356 10.873868 32 H 4.832713 4.221128 4.846495 5.693969 5.970460 33 H 3.238993 3.841468 6.110580 4.617095 3.884517 34 H 2.644549 4.518949 5.146542 5.956973 4.136227 35 H 6.343372 4.880556 5.735449 4.918462 6.513515 36 H 6.019922 5.791787 4.337648 6.413279 6.495699 37 H 6.910560 4.657062 5.955721 5.393448 7.551913 38 H 3.704736 5.656191 5.087461 5.588542 3.184604 39 H 4.596124 7.261506 3.369174 7.389675 4.183243 40 H 4.721936 8.516114 2.161382 9.973627 6.026195 41 H 5.584329 9.420551 2.144243 9.811919 5.309286 42 H 1.080325 6.935348 4.875533 8.213295 3.150623 43 H 7.626654 1.079884 9.814449 2.942687 8.520540 44 H 3.135518 8.553098 5.900938 8.605639 1.080409 45 H 9.184073 2.744607 11.344265 2.162193 9.659230 46 H 7.221762 4.025473 8.807195 2.146568 6.913637 47 H 10.898909 5.074872 13.184651 3.404355 11.000231 48 H 9.326643 5.884772 11.093078 3.404982 8.707160 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149264 8.073751 7.527731 8.391016 33 H 5.757250 4.827895 6.831836 6.066460 6.965100 34 H 7.023139 6.362192 8.230377 7.672261 8.517009 35 H 6.212290 4.762098 7.163628 5.942660 7.048655 36 H 7.669792 6.422905 8.738824 7.661572 8.736418 37 H 6.492539 5.654582 7.606964 6.901210 7.786380 38 H 6.948017 5.177589 7.789638 6.253897 7.489190 39 H 8.782711 6.971051 9.663695 8.043908 9.336449 40 H 11.150949 10.207272 12.381635 11.535079 12.558643 41 H 11.193661 9.449162 12.122508 10.524414 11.819329 42 H 9.270625 8.448155 10.383224 9.653514 10.557833 43 H 2.929506 4.299338 4.257942 5.300046 5.282925 44 H 9.812604 8.162128 10.524262 8.998206 10.153030 45 H 1.084263 3.402115 2.131756 3.872894 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279471 3.311492 0.000000 34 H 9.881305 2.593540 1.778255 0.000000 35 H 8.298001 3.058455 4.283620 4.731035 0.000000 36 H 10.024110 2.492617 4.743879 4.530634 1.775885 37 H 9.105278 2.474387 4.898077 4.856641 1.774421 38 H 8.656181 4.034876 2.572567 3.479094 3.481420 39 H 10.486852 4.306821 4.508513 4.617306 3.519992 40 H 13.918064 4.511802 6.141405 4.678095 6.462049 41 H 12.964682 5.797144 6.571474 6.157611 5.546160 42 H 11.838047 4.756409 3.632108 2.540628 6.742253 43 H 6.622848 5.156466 4.671841 5.293196 5.938660 44 H 11.138397 6.907504 4.774780 5.187892 7.120393 45 H 4.583639 6.828263 6.011966 7.076050 6.644584 46 H 4.597385 5.589706 4.282889 5.827223 3.960480 47 H 2.675786 8.947618 7.746422 9.088407 8.163720 48 H 2.675810 8.059883 6.517207 8.175328 6.187950 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979987 4.815647 0.000000 39 H 3.152219 4.691216 2.393734 0.000000 40 H 4.970863 6.179640 6.022951 4.948343 0.000000 41 H 4.520058 6.286704 4.733835 2.493972 4.298048 42 H 6.245995 7.042917 4.522095 5.254183 4.318609 43 H 6.830377 5.623685 6.644674 8.319339 9.355847 44 H 7.183414 8.308058 3.708459 4.557866 6.825108 45 H 7.949736 6.655229 7.499991 9.294442 11.201736 46 H 5.631366 5.100082 4.219016 5.944178 9.440429 47 H 9.706774 8.492945 8.835909 10.724539 13.291412 48 H 7.931957 7.348899 6.309279 8.009165 11.863832 41 42 43 44 45 41 H 0.000000 42 H 6.042031 0.000000 43 H 10.463754 7.606386 0.000000 44 H 5.539898 4.166541 9.360651 0.000000 45 H 11.637184 9.364437 2.295313 10.334816 0.000000 46 H 8.426017 7.827630 4.765944 7.323143 4.294904 47 H 13.175534 11.236772 4.714736 11.497059 2.454856 48 H 10.459975 10.014459 6.315977 8.904416 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9420131185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8998958187 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 1084. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2508 2075. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 814 242. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000521 -0.000003507 -0.000002270 2 9 0.000000358 -0.000002283 -0.000000377 3 9 -0.000000336 0.000001995 0.000000449 4 8 -0.000000196 0.000001546 0.000000671 5 7 0.000000070 -0.000000722 0.000002995 6 7 0.000000335 -0.000000306 -0.000001743 7 7 0.000000136 0.000000611 0.000004206 8 7 0.000000370 -0.000000881 0.000005806 9 7 0.000000186 0.000002099 -0.000000797 10 6 0.000000051 0.000000077 0.000000114 11 6 -0.000000012 -0.000000228 -0.000001677 12 6 0.000000315 -0.000001278 0.000001485 13 6 -0.000000183 0.000000615 0.000000232 14 6 -0.000000223 0.000001118 -0.000003131 15 6 -0.000000150 -0.000001343 -0.000001679 16 6 0.000000093 -0.000000547 -0.000000027 17 6 -0.000000449 0.000002373 0.000000620 18 6 0.000000285 -0.000001509 -0.000001692 19 6 0.000000067 -0.000000172 0.000000131 20 6 -0.000000463 0.000002861 0.000000672 21 6 0.000000339 -0.000001392 0.000004108 22 6 0.000000534 -0.000003216 -0.000002308 23 6 -0.000000294 0.000001586 0.000000270 24 6 0.000000113 -0.000000824 -0.000001507 25 6 -0.000000107 0.000000406 0.000005603 26 6 0.000000238 -0.000001681 -0.000002075 27 6 -0.000000114 0.000000861 -0.000000863 28 6 0.000000115 -0.000001065 -0.000001817 29 6 -0.000000277 0.000001593 -0.000000497 30 6 -0.000000159 0.000000597 -0.000001007 31 6 -0.000000849 0.000001138 -0.000000487 32 1 0.000000198 -0.000001425 -0.000002177 33 1 0.000000287 -0.000001404 0.000001633 34 1 0.000000439 -0.000002607 0.000001064 35 1 -0.000000441 0.000002151 -0.000002699 36 1 -0.000000352 0.000001731 -0.000003034 37 1 -0.000000216 0.000000687 -0.000004419 38 1 -0.000000297 0.000001888 0.000001887 39 1 -0.000000538 0.000003354 0.000000778 40 1 0.000000191 -0.000001158 -0.000000180 41 1 -0.000000705 0.000004186 0.000000944 42 1 0.000000564 -0.000002820 0.000003725 43 1 0.000000711 -0.000004358 -0.000002309 44 1 -0.000000142 0.000001603 0.000006548 45 1 0.000000486 -0.000003096 -0.000002593 46 1 -0.000000279 0.000001665 -0.000000441 47 1 0.000000281 -0.000001852 -0.000002150 48 1 -0.000000501 0.000002931 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006548 RMS 0.000001805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000611 RMS 0.000000069 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 123 124 125 127 170 DE= -5.00D-12 DEPred=-1.88D-11 R= 2.67D-01 Trust test= 2.67D-01 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00280 0.00339 0.00487 0.00503 0.00570 Eigenvalues --- 0.00808 0.00995 0.01204 0.01498 0.01506 Eigenvalues --- 0.01710 0.01855 0.01925 0.02078 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02228 0.02247 0.02254 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02477 Eigenvalues --- 0.02515 0.02611 0.02789 0.03673 0.03972 Eigenvalues --- 0.05024 0.05166 0.05306 0.05513 0.05619 Eigenvalues --- 0.05699 0.05991 0.06404 0.06538 0.06933 Eigenvalues --- 0.08117 0.08351 0.08431 0.09329 0.12305 Eigenvalues --- 0.14639 0.15150 0.15512 0.15904 0.15975 Eigenvalues --- 0.15994 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16042 0.16110 0.16176 0.16476 0.16855 Eigenvalues --- 0.17329 0.19500 0.21731 0.22120 0.22235 Eigenvalues --- 0.22863 0.23170 0.23280 0.24067 0.24096 Eigenvalues --- 0.24680 0.24790 0.24899 0.24984 0.25084 Eigenvalues --- 0.25584 0.25887 0.26353 0.26977 0.27692 Eigenvalues --- 0.28782 0.29485 0.30055 0.31476 0.31817 Eigenvalues --- 0.32722 0.33303 0.33740 0.34508 0.34525 Eigenvalues --- 0.34598 0.34693 0.34877 0.35006 0.35213 Eigenvalues --- 0.35474 0.35492 0.35579 0.35616 0.35669 Eigenvalues --- 0.35746 0.35794 0.36062 0.36073 0.36569 Eigenvalues --- 0.37091 0.40682 0.41669 0.42355 0.42698 Eigenvalues --- 0.42977 0.43722 0.44336 0.46088 0.46616 Eigenvalues --- 0.46746 0.46979 0.47637 0.47874 0.48018 Eigenvalues --- 0.48318 0.49293 0.50045 0.50525 0.52255 Eigenvalues --- 0.52562 0.53725 0.55698 0.56539 0.61362 Eigenvalues --- 0.63936 0.66699 1.32407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-5.05673095D-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= 2.80334931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003424 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 -0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91076 A14 1.92111 -0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96069 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 -0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 0.00000 0.00000 -0.00000 -0.00000 1.91847 A33 1.90018 -0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 -0.00000 0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18401 0.00000 0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A44 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A45 2.00376 -0.00000 0.00000 0.00000 0.00000 2.00376 A46 2.07385 -0.00000 0.00000 0.00000 0.00000 2.07385 A47 2.20548 0.00000 0.00000 -0.00000 -0.00000 2.20548 A48 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 A49 2.11168 0.00000 0.00000 -0.00000 -0.00000 2.11168 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06630 0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12003 -0.00000 0.00000 0.00000 0.00000 2.12003 A53 2.09686 -0.00000 0.00000 -0.00000 -0.00000 2.09686 A54 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21416 -0.00000 0.00000 -0.00000 -0.00000 2.21416 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11087 -0.00000 0.00000 0.00000 0.00000 2.11087 A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25126 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08399 -0.00000 0.00000 0.00000 0.00000 2.08399 A62 2.13095 -0.00000 0.00000 -0.00000 -0.00000 2.13095 A63 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12366 -0.00000 0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 -0.00000 0.00000 -0.00000 -0.00000 2.15687 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A74 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A75 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A76 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A77 2.09560 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-0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.591953D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701444 2.596207 2 9 0 -3.549691 -0.999409 1.766641 3 9 0 -6.991878 -0.956885 -1.398856 4 8 0 -0.814835 0.236322 -1.265776 5 7 0 -2.119047 2.019099 0.700569 6 7 0 1.555734 -1.052733 0.249914 7 7 0 -1.848857 2.725703 -0.421732 8 7 0 -3.658629 3.572123 0.623458 9 7 0 8.633003 0.990646 -1.670350 10 6 0 -1.514116 -0.222436 -0.134674 11 6 0 -0.878729 -1.580938 0.288763 12 6 0 -1.367039 0.817492 1.003881 13 6 0 -2.998752 -0.433057 -0.467698 14 6 0 -0.818897 -2.561915 -0.886635 15 6 0 0.489460 -1.408493 0.897812 16 6 0 -3.943045 -0.805899 0.487405 17 6 0 -3.470905 -0.247747 -1.767056 18 6 0 2.658963 -0.984296 1.074908 19 6 0 -5.286149 -0.988200 0.208273 20 6 0 -4.810071 -0.420052 -2.100269 21 6 0 -3.203618 2.529753 1.300457 22 6 0 2.417500 -1.300438 2.383292 23 6 0 -5.695416 -0.787373 -1.100574 24 6 0 3.954000 -0.573949 0.498521 25 6 0 -2.799193 3.644531 -0.422068 26 6 0 5.152195 -0.726496 1.207417 27 6 0 3.990392 -0.016962 -0.785697 28 6 0 6.357602 -0.323724 0.655657 29 6 0 5.190407 0.387311 -1.349016 30 6 0 6.379633 0.236309 -0.627153 31 6 0 7.625815 0.653208 -1.204213 32 1 0 -1.530262 -1.997717 1.061592 33 1 0 -0.312867 1.081554 1.107253 34 1 0 -1.734977 0.429385 1.952516 35 1 0 -0.160208 -2.178894 -1.666828 36 1 0 -1.815023 -2.714673 -1.308647 37 1 0 -0.436373 -3.527145 -0.546774 38 1 0 -1.012609 1.183149 -1.366238 39 1 0 -2.758069 0.032891 -2.532529 40 1 0 -5.983065 -1.274478 0.985466 41 1 0 -5.163983 -0.273766 -3.113424 42 1 0 -3.612931 2.120648 2.212706 43 1 0 3.102403 -1.307248 3.218164 44 1 0 -2.866865 4.390489 -1.200689 45 1 0 5.152728 -1.174159 2.194951 46 1 0 3.064089 0.097123 -1.336002 47 1 0 7.280627 -0.446624 1.210542 48 1 0 5.210050 0.820230 -2.342694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599969 4.266383 6.292640 0.000000 5 N 5.073720 3.506372 6.083466 2.957326 0.000000 6 N 2.560116 5.326225 8.705705 3.094927 4.810744 7 N 5.960696 4.643089 6.400539 2.824647 1.353460 8 N 7.159183 4.713559 5.975970 4.773253 2.188183 9 N 9.348064 12.813715 15.748127 9.486534 11.058280 10 C 3.851087 2.891755 5.669519 1.406714 2.467398 11 C 2.834504 3.107465 6.372448 2.392301 3.829914 12 C 3.663061 2.940562 6.368703 2.407079 1.449612 13 C 5.014761 2.369928 4.133582 2.419606 2.855136 14 C 3.920880 4.115645 6.398764 2.823808 5.019491 15 C 1.745062 4.151741 7.838945 3.014583 4.311797 16 C 5.234197 1.352264 3.588337 3.734376 3.369424 17 C 6.251245 3.613616 3.610499 2.745963 3.613210 18 C 2.534357 6.247088 9.962881 4.363024 5.655960 19 C 6.542501 2.333222 2.343790 4.864661 4.395081 20 C 7.399936 4.108187 2.353817 4.133899 4.586476 21 C 5.942796 3.576602 5.813248 4.189471 1.340496 22 C 1.715573 6.006517 10.146875 5.111292 5.867805 23 C 7.497607 3.587481 1.341089 4.989521 4.889869 24 C 3.981632 7.621976 11.115706 5.148889 6.606558 25 C 7.097840 5.188436 6.301250 4.033040 2.089244 26 C 4.705682 8.724106 12.422731 6.530631 7.788847 27 C 4.968923 8.020754 11.039460 4.835787 6.609068 28 C 6.079666 9.992261 13.521484 7.446435 8.794566 29 C 6.287191 9.381878 12.256322 6.007716 7.764770 30 C 6.759469 10.288281 13.446804 7.222756 8.784574 31 C 8.190512 11.681141 14.707387 8.451163 10.022783 32 H 2.775304 2.360468 6.079999 3.304452 4.075760 33 H 3.334631 3.904130 7.419232 2.568589 2.075250 34 H 3.345914 2.317151 6.386583 3.352810 2.059629 35 H 4.387929 4.966738 6.945274 2.534294 5.202381 36 H 4.787611 3.925379 5.467887 3.116181 5.151502 37 H 3.827564 4.629697 7.092738 3.850179 5.928582 38 H 5.212963 4.584242 6.350785 0.972465 2.488918 39 H 6.458364 4.491678 4.493329 2.328564 3.847895 40 H 6.948920 2.570449 2.608363 5.836198 5.085219 41 H 8.352750 5.191101 2.597613 4.752798 5.392162 42 H 5.822807 3.152416 5.825107 4.845602 2.128041 43 H 2.452463 6.815573 11.105590 6.150859 6.683293 44 H 8.043922 6.190501 6.756435 4.633807 3.130097 45 H 4.439358 8.714705 12.667048 7.041157 8.081385 46 H 4.898131 7.387210 10.111249 3.882056 5.891223 47 H 6.780328 10.858665 14.518048 8.493236 9.731070 48 H 7.108233 9.845343 12.366730 6.148165 8.025858 6 7 8 9 10 6 N 0.000000 7 N 5.130198 0.000000 8 N 6.979858 2.254800 0.000000 9 N 7.612526 10.697610 12.767529 0.000000 10 C 3.203324 2.980936 4.424068 10.334114 0.000000 11 C 2.491409 4.471366 5.864632 10.046105 1.558378 12 C 3.550889 2.430184 3.603346 10.352890 1.548996 13 C 4.652130 3.361865 4.203276 11.780112 1.536037 14 C 3.034509 5.407019 6.926101 10.127849 2.553808 15 C 1.297412 4.929554 6.487561 8.869533 2.546974 16 C 5.509438 4.205278 4.389359 12.885669 2.574316 17 C 5.475698 3.644495 4.510123 12.167480 2.548398 18 C 1.379280 6.026978 7.802354 6.864838 4.411134 19 C 6.842315 5.099506 4.859809 14.184071 3.864226 20 C 6.815213 4.634873 4.968095 13.523726 3.842647 21 C 6.048908 2.199934 1.323592 12.300413 3.533916 22 C 2.314152 6.502290 7.984874 7.766181 4.791643 23 C 7.380611 5.253432 5.111359 14.449554 4.328439 24 C 2.458194 6.738525 8.669350 5.389345 5.515867 25 C 6.440593 1.321886 1.355359 11.802391 4.085028 26 C 3.736010 7.974116 9.820883 4.831786 6.818723 27 C 2.841280 6.461541 8.565908 4.832362 5.546681 28 C 4.873809 8.820756 10.747257 3.509321 7.911942 29 C 4.223879 7.475237 9.609325 3.509806 6.840837 30 C 5.069603 8.599263 10.651685 2.595181 7.922390 31 C 6.470750 9.730207 11.798268 1.159990 9.243864 32 H 3.327940 4.961094 5.978715 10.940100 2.140779 33 H 2.963425 2.720346 4.198941 9.367601 2.164664 34 H 3.990528 3.305011 3.917095 10.997054 2.197728 35 H 2.808308 5.334498 7.110454 9.347008 2.829892 36 H 4.068558 5.512300 6.830499 11.091505 2.771282 37 H 3.275045 6.411619 7.883653 10.194432 3.500351 38 H 3.769284 1.992706 4.082587 9.652325 1.934924 39 H 5.246853 3.540250 4.826741 11.463734 2.713360 40 H 7.577843 5.922274 5.387355 15.027096 4.725781 41 H 7.554696 5.218437 5.569671 13.929754 4.711382 42 H 6.374794 3.227741 2.152807 12.896431 3.924953 43 H 3.356705 7.350409 8.732257 7.730810 5.807804 44 H 7.161864 2.101101 2.150378 12.001103 4.923961 45 H 4.091000 8.430786 10.130982 5.633760 7.125990 46 H 2.472333 5.646447 7.817291 5.650043 4.743972 47 H 5.836486 9.801808 11.668860 3.492021 8.899852 48 H 4.856297 7.559701 9.748048 3.492520 7.153804 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910869 3.075599 0.000000 15 C 1.507521 2.900490 3.870881 2.495282 0.000000 16 C 3.167046 3.088357 1.393887 3.838212 4.492066 17 C 3.566955 3.638555 1.394847 3.628175 4.912570 18 C 3.672774 4.411368 5.890097 4.293255 2.217667 19 C 4.447828 4.387817 2.448940 4.861249 5.831790 20 C 4.744532 4.798097 2.438510 4.689345 6.168512 21 C 4.829743 2.528403 3.456384 6.032856 5.413939 22 C 3.915464 4.550949 6.181932 4.770536 2.436321 23 C 5.075479 5.073379 2.792502 5.193766 6.529321 24 C 4.940980 5.523128 7.020982 5.352682 3.585935 25 C 5.612396 3.475133 4.082723 6.531260 6.171739 26 C 6.160035 6.702666 8.326467 6.588456 4.722506 27 C 5.225784 5.709726 7.008737 5.442080 4.126389 28 C 7.353888 7.816246 9.424184 7.674002 5.972474 29 C 6.587164 6.980063 8.277201 6.709953 5.511085 30 C 7.538242 7.937819 9.403594 7.727627 6.302779 31 C 8.918949 9.261430 10.705319 9.041628 7.719889 32 H 1.093373 2.820527 2.635025 2.149406 2.110281 33 H 2.842356 1.091646 3.462441 4.184079 2.624486 34 H 2.746386 1.088997 2.863279 4.224672 3.072184 35 H 2.167523 4.191355 3.541637 1.090540 2.755534 36 H 2.171110 4.245546 2.704474 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224458 2.424210 2.713717 3.780614 3.754829 39 H 3.754471 3.880304 2.130390 3.633506 4.938753 40 H 5.160772 5.067975 3.424295 5.641886 6.474506 41 H 5.625565 5.706122 3.422494 5.392030 7.024176 42 H 4.987901 2.864176 3.752758 6.272075 5.568967 43 H 4.950324 5.421575 7.181496 5.813790 3.495962 44 H 6.467541 4.458241 4.880703 7.254565 7.021169 45 H 6.338572 6.920453 8.607297 6.861658 4.845983 46 H 4.582746 5.062497 6.147608 4.727578 3.726328 47 H 8.289235 8.742014 10.415484 8.629884 6.866071 48 H 7.054317 7.379544 8.512976 7.064504 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796656 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512034 4.146756 6.838806 4.231524 4.779851 22 C 6.655485 7.280581 1.367523 8.010893 8.550741 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900458 7.769714 1.475712 9.253983 9.142556 25 C 4.684214 4.172531 7.311528 5.295703 4.835372 26 C 9.124040 9.134251 2.510025 10.489319 10.501497 27 C 8.073576 7.529096 2.484006 9.380059 8.907230 28 C 10.313298 10.122986 3.780483 11.671273 11.503101 29 C 9.392345 8.694618 3.763632 10.680609 10.061102 30 C 10.434851 9.928080 4.269692 11.759585 11.305324 31 C 11.782575 11.147453 5.704860 13.092294 12.514235 32 H 2.751662 3.850940 4.310081 3.981705 4.821156 33 H 4.138221 4.472348 3.619470 5.461280 5.724321 34 H 2.923702 4.160188 4.698447 4.202708 5.157791 35 H 4.564613 3.834069 4.109976 5.586504 4.990253 36 H 3.376048 3.006295 5.356500 4.162988 3.855161 37 H 4.557572 4.631622 4.321694 5.526000 5.585393 38 H 3.997469 2.872514 4.912988 5.045492 4.186857 39 H 3.350781 1.082977 6.587299 3.865981 2.145394 40 H 2.151584 3.865424 8.647361 1.082440 3.409944 41 H 3.839248 2.163307 8.901992 3.399854 1.083114 42 H 3.413255 4.633354 7.090269 4.059845 5.146848 43 H 7.572762 8.317652 2.212348 8.917906 9.574972 44 H 5.568686 4.711568 8.037501 6.063695 5.265605 45 H 9.261988 9.535344 2.740330 10.627870 10.875429 46 H 7.296587 6.558268 2.673216 8.560911 7.928050 47 H 11.252680 11.158005 4.654811 12.618308 12.535834 48 H 9.717659 8.765324 4.630805 10.952079 10.099500 21 22 23 24 25 21 C 0.000000 22 C 6.887661 0.000000 23 C 4.793468 8.844205 0.000000 24 C 7.842676 2.537908 9.783347 0.000000 25 C 2.091263 7.715999 5.337626 8.015526 0.000000 26 C 8.968357 3.031608 11.090590 1.400527 9.218766 27 C 7.911484 3.763481 9.721500 1.400276 7.722514 28 C 9.998751 4.411699 12.189116 2.421695 10.037700 29 C 9.059218 4.946477 10.951838 2.422007 8.677697 30 C 10.040631 5.207962 12.127607 2.794165 9.793308 31 C 11.272596 6.619174 13.399299 4.229355 10.873847 32 H 4.832719 4.221127 4.846484 5.693969 5.970460 33 H 3.238989 3.841493 6.110582 4.617077 3.884518 34 H 2.644548 4.518952 5.146546 5.956949 4.136226 35 H 6.343381 4.880546 5.735460 4.918464 6.513520 36 H 6.019936 5.791781 4.337653 6.413281 6.495697 37 H 6.910567 4.657048 5.955719 5.393457 7.551914 38 H 3.704744 5.656220 5.087457 5.588552 3.184610 39 H 4.596153 7.261513 3.369174 7.389681 4.183262 40 H 4.721940 8.516107 2.161383 9.973621 6.026179 41 H 5.584362 9.420553 2.144243 9.811925 5.309301 42 H 1.080325 6.935346 4.875567 8.213265 3.150622 43 H 7.626669 1.079884 9.814448 2.942686 8.520577 44 H 3.135517 8.553133 5.900930 8.605646 1.080409 45 H 9.184095 2.744611 11.344264 2.162192 9.659275 46 H 7.221687 4.025469 8.807195 2.146568 6.913570 47 H 10.898912 5.074873 13.184652 3.404355 11.000260 48 H 9.326565 5.884769 11.093081 3.404982 8.707092 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803858 6.149267 8.073749 7.527734 8.391017 33 H 5.757255 4.827840 6.831830 6.066404 6.965067 34 H 7.023131 6.362145 8.230361 7.672212 8.516975 35 H 6.212276 4.762124 7.163619 5.942684 7.048663 36 H 7.669782 6.422926 8.738817 7.661592 8.736425 37 H 6.492527 5.654619 7.606960 6.901248 7.786397 38 H 6.948039 5.177578 7.789655 6.253883 7.489191 39 H 8.782718 6.971058 9.663703 8.043917 9.336457 40 H 11.150944 10.207263 12.381630 11.535070 12.558635 41 H 11.193666 9.449172 12.122516 10.524427 11.819340 42 H 9.270613 8.448096 10.383202 9.653449 10.557787 43 H 2.929509 4.299332 4.257943 5.300040 5.282922 44 H 9.812636 8.162096 10.524286 8.998170 10.153023 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279435 3.311502 0.000000 34 H 9.881269 2.593545 1.778255 0.000000 35 H 8.298010 3.058455 4.283614 4.731032 0.000000 36 H 10.024119 2.492618 4.743879 4.530639 1.775885 37 H 9.105298 2.474386 4.898078 4.856640 1.774421 38 H 8.656180 4.034877 2.572570 3.479095 3.481418 39 H 10.486862 4.306807 4.508516 4.617310 3.519988 40 H 13.918056 4.511799 6.141405 4.678096 6.462066 41 H 12.964695 5.797129 6.571478 6.157617 5.546163 42 H 11.837995 4.756417 3.632102 2.540626 6.742265 43 H 6.622844 5.156465 4.671873 5.293204 5.938648 44 H 11.138385 6.907503 4.774782 5.187891 7.120398 45 H 4.583639 6.828258 6.011993 7.076059 6.644556 46 H 4.597385 5.589711 4.282807 5.827159 3.960529 47 H 2.675785 8.947616 7.746428 9.088401 8.163702 48 H 2.675810 8.059887 6.517134 8.175267 6.187989 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979975 4.815645 0.000000 39 H 3.152194 4.691200 2.393734 0.000000 40 H 4.970884 6.179649 6.022946 4.948343 0.000000 41 H 4.520042 6.286690 4.733833 2.493973 4.298048 42 H 6.246017 7.042927 4.522104 5.254214 4.318626 43 H 6.830369 5.623668 6.644707 8.319349 9.355840 44 H 7.183408 8.308058 3.708464 4.557883 6.825088 45 H 7.949713 6.655197 7.500023 9.294447 11.201732 46 H 5.631401 5.100141 4.218984 5.944185 9.440418 47 H 9.706761 8.492930 8.835932 10.724548 13.291408 48 H 7.931989 7.348952 6.309251 8.009174 11.863822 41 42 43 44 45 41 H 0.000000 42 H 6.042072 0.000000 43 H 10.463758 7.606387 0.000000 44 H 5.539908 4.166540 9.360695 0.000000 45 H 11.637186 9.364446 2.295323 10.334870 0.000000 46 H 8.426029 7.827553 4.765937 7.323081 4.294904 47 H 13.175541 11.236762 4.714740 11.497098 2.454856 48 H 10.459991 10.014377 6.315970 8.904351 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833756 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9416340380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8995167657 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 4.33D-15 for 2220. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2220. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1295 818. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000593 -0.000003426 -0.000002315 2 9 0.000000411 -0.000002228 -0.000000396 3 9 -0.000000347 0.000001999 0.000000461 4 8 -0.000000357 0.000001767 0.000000550 5 7 0.000000385 -0.000001073 0.000003545 6 7 -0.000000306 -0.000000522 -0.000001491 7 7 -0.000000172 0.000000543 0.000004054 8 7 0.000000128 -0.000000601 0.000005477 9 7 -0.000000914 0.000001730 -0.000000288 10 6 -0.000000118 0.000000305 0.000000235 11 6 0.000000084 -0.000000570 -0.000001840 12 6 0.000000200 -0.000001352 0.000001517 13 6 -0.000000036 0.000000709 0.000000247 14 6 -0.000000312 0.000001196 -0.000002978 15 6 0.000000527 -0.000001076 -0.000002034 16 6 0.000000112 -0.000000576 -0.000000073 17 6 -0.000000355 0.000002392 0.000000541 18 6 0.000000167 -0.000001525 -0.000001881 19 6 -0.000000025 -0.000000150 -0.000000097 20 6 -0.000000500 0.000002857 0.000000652 21 6 0.000000416 -0.000001961 0.000004236 22 6 0.000000491 -0.000003243 -0.000001954 23 6 -0.000000224 0.000001547 0.000000520 24 6 0.000000097 -0.000000769 -0.000001576 25 6 0.000000138 0.000000801 0.000005441 26 6 0.000000295 -0.000001848 -0.000001942 27 6 -0.000000235 0.000000915 -0.000000759 28 6 0.000000190 -0.000001071 -0.000001708 29 6 -0.000000292 0.000001601 -0.000000623 30 6 -0.000000093 0.000000629 -0.000001045 31 6 0.000000388 0.000001553 -0.000001058 32 1 0.000000192 -0.000001345 -0.000002136 33 1 0.000000294 -0.000001560 0.000001583 34 1 0.000000495 -0.000002486 0.000001088 35 1 -0.000000424 0.000002170 -0.000002718 36 1 -0.000000380 0.000001741 -0.000003035 37 1 -0.000000211 0.000000707 -0.000004412 38 1 -0.000000238 0.000001684 0.000001919 39 1 -0.000000602 0.000003387 0.000000806 40 1 0.000000207 -0.000001167 -0.000000203 41 1 -0.000000715 0.000004213 0.000000927 42 1 0.000000579 -0.000002864 0.000003729 43 1 0.000000702 -0.000004335 -0.000002304 44 1 -0.000000148 0.000001649 0.000006527 45 1 0.000000467 -0.000003018 -0.000002609 46 1 -0.000000313 0.000001607 -0.000000469 47 1 0.000000260 -0.000001795 -0.000002109 48 1 -0.000000507 0.000002863 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006527 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000654 RMS 0.000000076 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 123 124 125 127 171 DE= -2.18D-11 DEPred=-1.59D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 9.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00298 0.00359 0.00482 0.00503 0.00567 Eigenvalues --- 0.00804 0.00989 0.01204 0.01489 0.01505 Eigenvalues --- 0.01710 0.01854 0.01920 0.02078 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02222 0.02227 0.02246 0.02255 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02477 Eigenvalues --- 0.02515 0.02603 0.02785 0.03673 0.03968 Eigenvalues --- 0.05021 0.05164 0.05313 0.05514 0.05619 Eigenvalues --- 0.05699 0.05988 0.06395 0.06539 0.06938 Eigenvalues --- 0.08119 0.08345 0.08431 0.09328 0.12301 Eigenvalues --- 0.14638 0.15150 0.15508 0.15903 0.15975 Eigenvalues --- 0.15994 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16041 0.16110 0.16178 0.16476 0.16855 Eigenvalues --- 0.17331 0.19501 0.21751 0.22126 0.22234 Eigenvalues --- 0.22863 0.23165 0.23281 0.24068 0.24095 Eigenvalues --- 0.24670 0.24784 0.24898 0.24985 0.25087 Eigenvalues --- 0.25588 0.25886 0.26354 0.26976 0.27698 Eigenvalues --- 0.28782 0.29487 0.30052 0.31478 0.31818 Eigenvalues --- 0.32722 0.33303 0.33739 0.34508 0.34525 Eigenvalues --- 0.34598 0.34693 0.34877 0.35004 0.35214 Eigenvalues --- 0.35475 0.35492 0.35579 0.35616 0.35669 Eigenvalues --- 0.35746 0.35794 0.36063 0.36073 0.36567 Eigenvalues --- 0.37089 0.40683 0.41667 0.42343 0.42693 Eigenvalues --- 0.42975 0.43724 0.44336 0.46088 0.46603 Eigenvalues --- 0.46749 0.46982 0.47636 0.47874 0.48013 Eigenvalues --- 0.48323 0.49295 0.50039 0.50535 0.52257 Eigenvalues --- 0.52560 0.53728 0.55694 0.56542 0.61360 Eigenvalues --- 0.63942 0.66821 1.32478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-5.91240154D-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= 2.98311391D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003415 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.772798D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763095 -1.701410 2.596214 2 9 0 -3.549698 -0.999445 1.766628 3 9 0 -6.991871 -0.956880 -1.398883 4 8 0 -0.814830 0.236338 -1.265756 5 7 0 -2.119058 2.019093 0.700594 6 7 0 1.555738 -1.052737 0.249912 7 7 0 -1.848853 2.725712 -0.421695 8 7 0 -3.658651 3.572107 0.623471 9 7 0 8.633010 0.990607 -1.670378 10 6 0 -1.514118 -0.222433 -0.134663 11 6 0 -0.878726 -1.580936 0.288765 12 6 0 -1.367051 0.817484 1.003902 13 6 0 -2.998751 -0.433055 -0.467700 14 6 0 -0.818894 -2.561906 -0.886637 15 6 0 0.489463 -1.408486 0.897814 16 6 0 -3.943046 -0.805915 0.487393 17 6 0 -3.470898 -0.247724 -1.767057 18 6 0 2.658965 -0.984285 1.074907 19 6 0 -5.286149 -0.988217 0.208252 20 6 0 -4.810062 -0.420027 -2.100278 21 6 0 -3.203646 2.529732 1.300466 22 6 0 2.417499 -1.300405 2.383296 23 6 0 -5.695411 -0.787368 -1.100593 24 6 0 3.954003 -0.573948 0.498516 25 6 0 -2.799194 3.644534 -0.422037 26 6 0 5.152193 -0.726452 1.207430 27 6 0 3.990402 -0.017014 -0.785724 28 6 0 6.357601 -0.323690 0.655665 29 6 0 5.190418 0.387248 -1.349050 30 6 0 6.379639 0.236289 -0.627170 31 6 0 7.625822 0.653177 -1.204235 32 1 0 -1.530256 -1.997720 1.061594 33 1 0 -0.312882 1.081548 1.107285 34 1 0 -1.734997 0.429369 1.952531 35 1 0 -0.160209 -2.178878 -1.666831 36 1 0 -1.815021 -2.714667 -1.308646 37 1 0 -0.436363 -3.527136 -0.546783 38 1 0 -1.012601 1.183166 -1.366208 39 1 0 -2.758061 0.032930 -2.532521 40 1 0 -5.983067 -1.274510 0.985437 41 1 0 -5.163971 -0.273724 -3.113431 42 1 0 -3.612974 2.120613 2.212702 43 1 0 3.102400 -1.307201 3.218171 44 1 0 -2.866856 4.390501 -1.200650 45 1 0 5.152723 -1.174072 2.194983 46 1 0 3.064103 0.097038 -1.336044 47 1 0 7.280622 -0.446555 1.210564 48 1 0 5.210065 0.820125 -2.342746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447601 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599949 4.266382 6.292640 0.000000 5 N 5.073689 3.506383 6.083463 2.957323 0.000000 6 N 2.560116 5.326232 8.705707 3.094925 4.810757 7 N 5.960659 4.643104 6.400547 2.824646 1.353460 8 N 7.159157 4.713572 5.975951 4.773243 2.188183 9 N 9.348065 12.813731 15.748121 9.486535 11.058313 10 C 3.851073 2.891754 5.669519 1.406714 2.467397 11 C 2.834504 3.107459 6.372452 2.392301 3.829913 12 C 3.663033 2.940566 6.368700 2.407079 1.449611 13 C 5.014756 2.369928 4.133583 2.419605 2.855135 14 C 3.920893 4.115628 6.398761 2.823812 5.019490 15 C 1.745063 4.151743 7.838949 3.014575 4.311795 16 C 5.234196 1.352264 3.588337 3.734375 3.369430 17 C 6.251243 3.613616 3.610499 2.745963 3.613202 18 C 2.534357 6.247095 9.962882 4.363013 5.655961 19 C 6.542504 2.333222 2.343790 4.864660 4.395085 20 C 7.399937 4.108187 2.353817 4.133899 4.586468 21 C 5.942774 3.576611 5.813226 4.189462 1.340495 22 C 1.715573 6.006521 10.146878 5.111274 5.867785 23 C 7.497610 3.587480 1.341089 4.989521 4.889866 24 C 3.981633 7.621986 11.115706 5.148883 6.606570 25 C 7.097807 5.188453 6.301252 4.033033 2.089245 26 C 4.705682 8.724112 12.422731 6.530619 7.788838 27 C 4.968924 8.020771 11.039458 4.835791 6.609113 28 C 6.079666 9.992270 13.521483 7.446426 8.794567 29 C 6.287192 9.381897 12.256318 6.007722 7.764818 30 C 6.759470 10.288296 13.446801 7.222754 8.784600 31 C 8.190514 11.681157 14.707383 8.451163 10.022814 32 H 2.775306 2.360460 6.080011 3.304453 4.075757 33 H 3.334590 3.904131 7.419229 2.568590 2.075250 34 H 3.345895 2.317155 6.386578 3.352811 2.059628 35 H 4.387941 4.966723 6.945263 2.534296 5.202379 36 H 4.787620 3.925354 5.467882 3.116192 5.151501 37 H 3.827586 4.629681 7.092741 3.850182 5.928581 38 H 5.212933 4.584246 6.350790 0.972465 2.488914 39 H 6.458359 4.491678 4.493329 2.328565 3.847883 40 H 6.948925 2.570449 2.608363 5.836198 5.085225 41 H 8.352752 5.191101 2.597613 4.752798 5.392151 42 H 5.822793 3.152419 5.825071 4.845593 2.128041 43 H 2.452463 6.815577 11.105593 6.150838 6.683266 44 H 8.043886 6.190519 6.756443 4.633802 3.130097 45 H 4.439358 8.714706 12.667052 7.041141 8.081355 46 H 4.898132 7.387232 10.111246 3.882070 5.891294 47 H 6.780327 10.858670 14.518047 8.493224 9.731057 48 H 7.108235 9.845366 12.366724 6.148177 8.025926 6 7 8 9 10 6 N 0.000000 7 N 5.130202 0.000000 8 N 6.979870 2.254800 0.000000 9 N 7.612526 10.697629 12.767569 0.000000 10 C 3.203329 2.980938 4.424062 10.334123 0.000000 11 C 2.491409 4.471366 5.864628 10.046104 1.558379 12 C 3.550905 2.430183 3.603346 10.352921 1.548996 13 C 4.652133 3.361872 4.203266 11.780115 1.536037 14 C 3.034503 5.407022 6.926092 10.127837 2.553808 15 C 1.297411 4.929545 6.487559 8.869533 2.546972 16 C 5.509442 4.205291 4.389360 12.885677 2.574315 17 C 5.475699 3.644495 4.510098 12.167473 2.548399 18 C 1.379280 6.026966 7.802357 6.864839 4.411133 19 C 6.842318 5.099519 4.859805 14.184075 3.864225 20 C 6.815213 4.634876 4.968067 13.523717 3.842647 21 C 6.048924 2.199934 1.323593 12.300457 3.533909 22 C 2.314152 6.502257 7.984857 7.766183 4.791634 23 C 7.380613 5.253441 5.111342 14.449550 4.328439 24 C 2.458194 6.738522 8.669364 5.389345 5.515870 25 C 6.440598 1.321886 1.355359 11.802414 4.085026 26 C 3.736013 7.974091 9.820875 4.831786 6.818721 27 C 2.841277 6.461576 8.565957 4.832362 5.546694 28 C 4.873811 8.820739 10.747259 3.509321 7.911942 29 C 4.223877 7.475275 9.609380 3.509806 6.840851 30 C 5.069603 8.599275 10.651715 2.595181 7.922397 31 C 6.470750 9.730223 11.798304 1.159990 9.243872 32 H 3.327939 4.961094 5.978711 10.940098 2.140779 33 H 2.963444 2.720342 4.198944 9.367639 2.164664 34 H 3.990550 3.305011 3.917096 10.997092 2.197729 35 H 2.808304 5.334499 7.110443 9.346997 2.829891 36 H 4.068554 5.512309 6.830489 11.091495 2.771283 37 H 3.275033 6.411621 7.883647 10.194410 3.500352 38 H 3.769281 1.992704 4.082577 9.652327 1.934924 39 H 5.246853 3.540243 4.826709 11.463723 2.713361 40 H 7.577847 5.922290 5.387358 15.027103 4.725780 41 H 7.554696 5.218435 5.569636 13.929739 4.711382 42 H 6.374816 3.227741 2.152807 12.896486 3.924944 43 H 3.356706 7.350368 8.732234 7.730814 5.807792 44 H 7.161865 2.101101 2.150378 12.001119 4.923961 45 H 4.091005 8.430740 10.130950 5.633760 7.125983 46 H 2.472327 5.646512 7.817366 5.650042 4.743994 47 H 5.836489 9.801778 11.668848 3.492022 8.899849 48 H 4.856294 7.559764 9.748126 3.492520 7.153823 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900491 3.870882 2.495284 0.000000 16 C 3.167044 3.088358 1.393887 3.838201 4.492068 17 C 3.566961 3.638551 1.394847 3.628181 4.912572 18 C 3.672774 4.411374 5.890096 4.293256 2.217667 19 C 4.447828 4.387817 2.448940 4.861239 5.831793 20 C 4.744538 4.798092 2.438510 4.689349 6.168515 21 C 4.829739 2.528403 3.456370 6.032846 5.413940 22 C 3.915464 4.550934 6.181928 4.770544 2.436321 23 C 5.075482 5.073376 2.792502 5.193763 6.529325 24 C 4.940980 5.523144 7.020983 5.352679 3.585935 25 C 5.612395 3.475132 4.082724 6.531258 6.171733 26 C 6.160038 6.702665 8.326465 6.588466 4.722508 27 C 5.225781 5.709769 7.008743 5.442057 4.126387 28 C 7.353891 7.816253 9.424183 7.674007 5.972475 29 C 6.587161 6.980107 8.277207 6.709930 5.511083 30 C 7.538242 7.937846 9.403597 7.727618 6.302779 31 C 8.918949 9.261460 10.705322 9.041618 7.719889 32 H 1.093373 2.820521 2.635032 2.149406 2.110281 33 H 2.842354 1.091646 3.462440 4.184080 2.624481 34 H 2.746388 1.088997 2.863278 4.224671 3.072192 35 H 2.167523 4.191357 3.541628 1.090540 2.755537 36 H 2.171109 4.245545 2.704471 1.092564 3.447495 37 H 2.163682 4.706011 4.018137 1.092475 2.726297 38 H 3.224457 2.424208 2.713720 3.780618 3.754818 39 H 3.754480 3.880300 2.130390 3.633521 4.938754 40 H 5.160770 5.067976 3.424295 5.641873 6.474510 41 H 5.625573 5.706117 3.422494 5.392039 7.024179 42 H 4.987896 2.864176 3.752738 6.272062 5.568973 43 H 4.950324 5.421556 7.181490 5.813800 3.495962 44 H 6.467541 4.458241 4.880707 7.254565 7.021159 45 H 6.338578 6.920435 8.607293 6.861681 4.845987 46 H 4.582739 5.062560 6.147618 4.727537 3.726324 47 H 8.289239 8.742011 10.415481 8.629897 6.866073 48 H 7.054312 7.379602 8.512985 7.064469 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630501 6.796653 0.000000 19 C 1.383863 2.783039 7.992242 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512028 4.146731 6.838815 4.231514 4.779823 22 C 6.655487 7.280576 1.367523 8.010897 8.550739 23 C 2.364915 2.384082 8.635228 1.385969 1.384973 24 C 7.900463 7.769710 1.475712 9.253987 9.142552 25 C 4.684224 4.172521 7.311519 5.295714 4.835363 26 C 9.124042 9.134246 2.510026 10.489321 10.501493 27 C 8.073586 7.529093 2.484006 9.380065 8.907224 28 C 10.313302 10.122981 3.780484 11.671276 11.503096 29 C 9.392355 8.694614 3.763632 10.680615 10.061096 30 C 10.434858 9.928075 4.269693 11.759589 11.305318 31 C 11.782583 11.147447 5.704861 13.092299 12.514227 32 H 2.751665 3.850953 4.310081 3.981711 4.821169 33 H 4.138221 4.472345 3.619473 5.461279 5.724318 34 H 2.923703 4.160185 4.698462 4.202706 5.157786 35 H 4.564599 3.834066 4.109979 5.586490 4.990247 36 H 3.376031 3.006306 5.356500 4.162973 3.855169 37 H 4.557564 4.631632 4.321693 5.525994 5.585403 38 H 3.997473 2.872516 4.912972 5.045497 4.186860 39 H 3.350781 1.082977 6.587294 3.865981 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413240 4.633323 7.090288 4.059822 5.146811 43 H 7.572763 8.317645 2.212349 8.917909 9.574969 44 H 5.568700 4.711561 8.037486 6.063711 5.265601 45 H 9.261987 9.535340 2.740331 10.627873 10.875428 46 H 7.296601 6.558267 2.673215 8.560918 7.928044 47 H 11.252681 11.157999 4.654811 12.618310 12.535830 48 H 9.717672 8.765320 4.630805 10.952086 10.099491 21 22 23 24 25 21 C 0.000000 22 C 6.887651 0.000000 23 C 4.793447 8.844207 0.000000 24 C 7.842696 2.537909 9.783347 0.000000 25 C 2.091263 7.715970 5.337627 8.015527 0.000000 26 C 8.968357 3.031606 11.090590 1.400527 9.218744 27 C 7.911538 3.763483 9.721500 1.400276 7.722552 28 C 9.998761 4.411699 12.189115 2.421695 10.037686 29 C 9.059276 4.946480 10.951836 2.422008 8.677740 30 C 10.040667 5.207964 12.127606 2.794166 9.793323 31 C 11.272638 6.619176 13.399297 4.229356 10.873868 32 H 4.832713 4.221128 4.846495 5.693969 5.970460 33 H 3.238993 3.841469 6.110580 4.617095 3.884517 34 H 2.644549 4.518949 5.146542 5.956973 4.136227 35 H 6.343372 4.880556 5.735449 4.918462 6.513515 36 H 6.019922 5.791787 4.337648 6.413279 6.495699 37 H 6.910560 4.657062 5.955721 5.393448 7.551913 38 H 3.704736 5.656191 5.087461 5.588542 3.184604 39 H 4.596124 7.261506 3.369174 7.389675 4.183242 40 H 4.721936 8.516114 2.161383 9.973627 6.026195 41 H 5.584329 9.420551 2.144243 9.811919 5.309286 42 H 1.080325 6.935349 4.875533 8.213296 3.150623 43 H 7.626654 1.079884 9.814449 2.942687 8.520540 44 H 3.135518 8.553098 5.900937 8.605640 1.080409 45 H 9.184074 2.744607 11.344265 2.162193 9.659230 46 H 7.221762 4.025473 8.807195 2.146568 6.913637 47 H 10.898910 5.074872 13.184651 3.404355 11.000231 48 H 9.326644 5.884772 11.093078 3.404982 8.707160 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149264 8.073751 7.527731 8.391016 33 H 5.757251 4.827895 6.831837 6.066460 6.965100 34 H 7.023140 6.362193 8.230377 7.672261 8.517009 35 H 6.212289 4.762098 7.163628 5.942660 7.048655 36 H 7.669792 6.422905 8.738823 7.661572 8.736418 37 H 6.492539 5.654582 7.606964 6.901210 7.786380 38 H 6.948017 5.177590 7.789638 6.253897 7.489190 39 H 8.782711 6.971051 9.663695 8.043909 9.336449 40 H 11.150949 10.207272 12.381636 11.535079 12.558643 41 H 11.193661 9.449162 12.122508 10.524414 11.819329 42 H 9.270626 8.448155 10.383224 9.653514 10.557833 43 H 2.929506 4.299338 4.257942 5.300046 5.282925 44 H 9.812605 8.162128 10.524263 8.998206 10.153030 45 H 1.084263 3.402115 2.131756 3.872894 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279471 3.311492 0.000000 34 H 9.881305 2.593540 1.778255 0.000000 35 H 8.298001 3.058455 4.283620 4.731035 0.000000 36 H 10.024110 2.492617 4.743879 4.530634 1.775885 37 H 9.105278 2.474387 4.898077 4.856641 1.774421 38 H 8.656181 4.034876 2.572567 3.479094 3.481420 39 H 10.486853 4.306821 4.508513 4.617306 3.519992 40 H 13.918064 4.511802 6.141405 4.678095 6.462049 41 H 12.964682 5.797144 6.571474 6.157611 5.546160 42 H 11.838047 4.756409 3.632108 2.540628 6.742253 43 H 6.622848 5.156466 4.671842 5.293196 5.938660 44 H 11.138397 6.907504 4.774780 5.187892 7.120393 45 H 4.583639 6.828263 6.011966 7.076050 6.644584 46 H 4.597385 5.589706 4.282889 5.827223 3.960480 47 H 2.675786 8.947618 7.746422 9.088407 8.163719 48 H 2.675810 8.059883 6.517207 8.175328 6.187950 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979987 4.815647 0.000000 39 H 3.152219 4.691216 2.393734 0.000000 40 H 4.970863 6.179640 6.022951 4.948343 0.000000 41 H 4.520058 6.286704 4.733835 2.493972 4.298048 42 H 6.245995 7.042917 4.522095 5.254183 4.318609 43 H 6.830377 5.623685 6.644674 8.319339 9.355847 44 H 7.183414 8.308058 3.708459 4.557866 6.825108 45 H 7.949736 6.655229 7.499991 9.294442 11.201737 46 H 5.631366 5.100082 4.219016 5.944179 9.440429 47 H 9.706774 8.492944 8.835909 10.724540 13.291412 48 H 7.931957 7.348899 6.309279 8.009165 11.863832 41 42 43 44 45 41 H 0.000000 42 H 6.042031 0.000000 43 H 10.463754 7.606386 0.000000 44 H 5.539897 4.166541 9.360652 0.000000 45 H 11.637184 9.364437 2.295313 10.334817 0.000000 46 H 8.426017 7.827630 4.765944 7.323143 4.294904 47 H 13.175534 11.236772 4.714736 11.497059 2.454856 48 H 10.459976 10.014459 6.315977 8.904416 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9419914192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8998741200 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2700 1950. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3610 233. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000518 -0.000003492 -0.000002267 2 9 0.000000360 -0.000002281 -0.000000376 3 9 -0.000000334 0.000001995 0.000000449 4 8 -0.000000201 0.000001545 0.000000668 5 7 0.000000085 -0.000000733 0.000003012 6 7 0.000000324 -0.000000292 -0.000001736 7 7 0.000000108 0.000000596 0.000004199 8 7 0.000000356 -0.000000882 0.000005786 9 7 0.000000165 0.000002093 -0.000000788 10 6 0.000000049 0.000000082 0.000000116 11 6 -0.000000012 -0.000000227 -0.000001682 12 6 0.000000314 -0.000001280 0.000001490 13 6 -0.000000177 0.000000615 0.000000232 14 6 -0.000000224 0.000001121 -0.000003130 15 6 -0.000000136 -0.000001362 -0.000001685 16 6 0.000000092 -0.000000550 -0.000000027 17 6 -0.000000446 0.000002373 0.000000620 18 6 0.000000284 -0.000001513 -0.000001695 19 6 0.000000067 -0.000000171 0.000000128 20 6 -0.000000464 0.000002860 0.000000671 21 6 0.000000344 -0.000001399 0.000004106 22 6 0.000000534 -0.000003224 -0.000002308 23 6 -0.000000295 0.000001588 0.000000272 24 6 0.000000112 -0.000000822 -0.000001507 25 6 -0.000000089 0.000000436 0.000005611 26 6 0.000000238 -0.000001683 -0.000002074 27 6 -0.000000114 0.000000862 -0.000000862 28 6 0.000000115 -0.000001066 -0.000001813 29 6 -0.000000280 0.000001593 -0.000000500 30 6 -0.000000159 0.000000598 -0.000001007 31 6 -0.000000824 0.000001146 -0.000000499 32 1 0.000000198 -0.000001423 -0.000002175 33 1 0.000000289 -0.000001409 0.000001633 34 1 0.000000441 -0.000002605 0.000001066 35 1 -0.000000441 0.000002151 -0.000002700 36 1 -0.000000354 0.000001731 -0.000003035 37 1 -0.000000216 0.000000687 -0.000004419 38 1 -0.000000297 0.000001884 0.000001887 39 1 -0.000000537 0.000003356 0.000000778 40 1 0.000000191 -0.000001158 -0.000000180 41 1 -0.000000704 0.000004186 0.000000944 42 1 0.000000566 -0.000002821 0.000003725 43 1 0.000000711 -0.000004357 -0.000002309 44 1 -0.000000143 0.000001604 0.000006547 45 1 0.000000485 -0.000003095 -0.000002592 46 1 -0.000000279 0.000001664 -0.000000442 47 1 0.000000281 -0.000001851 -0.000002149 48 1 -0.000000501 0.000002931 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006547 RMS 0.000001805 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 0.000000067 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 123 124 125 127 172 DE= 4.55D-12 DEPred=-1.77D-11 R=-2.57D-01 Trust test=-2.57D-01 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00281 0.00340 0.00486 0.00503 0.00570 Eigenvalues --- 0.00809 0.00996 0.01204 0.01498 0.01506 Eigenvalues --- 0.01711 0.01855 0.01924 0.02078 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02228 0.02247 0.02254 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02477 Eigenvalues --- 0.02515 0.02611 0.02790 0.03675 0.03973 Eigenvalues --- 0.05024 0.05166 0.05307 0.05513 0.05619 Eigenvalues --- 0.05699 0.05992 0.06403 0.06538 0.06934 Eigenvalues --- 0.08122 0.08353 0.08431 0.09329 0.12304 Eigenvalues --- 0.14639 0.15149 0.15512 0.15904 0.15975 Eigenvalues --- 0.15993 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16042 0.16110 0.16176 0.16476 0.16845 Eigenvalues --- 0.17328 0.19504 0.21723 0.22120 0.22233 Eigenvalues --- 0.22864 0.23169 0.23280 0.24067 0.24096 Eigenvalues --- 0.24678 0.24794 0.24900 0.24986 0.25086 Eigenvalues --- 0.25588 0.25887 0.26355 0.26977 0.27703 Eigenvalues --- 0.28782 0.29488 0.30057 0.31484 0.31817 Eigenvalues --- 0.32722 0.33303 0.33738 0.34508 0.34525 Eigenvalues --- 0.34598 0.34694 0.34877 0.35007 0.35214 Eigenvalues --- 0.35475 0.35492 0.35579 0.35616 0.35669 Eigenvalues --- 0.35746 0.35795 0.36063 0.36073 0.36568 Eigenvalues --- 0.37093 0.40682 0.41672 0.42353 0.42697 Eigenvalues --- 0.42977 0.43723 0.44336 0.46088 0.46618 Eigenvalues --- 0.46746 0.46978 0.47637 0.47875 0.48018 Eigenvalues --- 0.48321 0.49294 0.50045 0.50528 0.52255 Eigenvalues --- 0.52563 0.53725 0.55699 0.56541 0.61364 Eigenvalues --- 0.63936 0.66716 1.32421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-4.67962609D-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= 2.80634506D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003354 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00933 D104 -3.11917 0.00000 0.00000 0.00000 0.00000 -3.11917 D105 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D106 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13695 0.00000 0.00000 0.00000 0.00000 3.13695 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 3.12347 -0.00000 0.00000 -0.00000 -0.00000 3.12347 D112 -0.01142 -0.00000 0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 -0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 -0.00000 0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.506906D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701444 2.596207 2 9 0 -3.549691 -0.999410 1.766641 3 9 0 -6.991878 -0.956885 -1.398856 4 8 0 -0.814835 0.236322 -1.265775 5 7 0 -2.119047 2.019099 0.700570 6 7 0 1.555734 -1.052733 0.249913 7 7 0 -1.848857 2.725703 -0.421732 8 7 0 -3.658629 3.572123 0.623459 9 7 0 8.633004 0.990646 -1.670351 10 6 0 -1.514116 -0.222436 -0.134673 11 6 0 -0.878729 -1.580938 0.288763 12 6 0 -1.367039 0.817491 1.003882 13 6 0 -2.998752 -0.433057 -0.467698 14 6 0 -0.818897 -2.561914 -0.886635 15 6 0 0.489460 -1.408493 0.897812 16 6 0 -3.943045 -0.805899 0.487405 17 6 0 -3.470904 -0.247747 -1.767056 18 6 0 2.658963 -0.984296 1.074908 19 6 0 -5.286149 -0.988200 0.208272 20 6 0 -4.810071 -0.420051 -2.100269 21 6 0 -3.203618 2.529753 1.300457 22 6 0 2.417500 -1.300438 2.383292 23 6 0 -5.695416 -0.787372 -1.100574 24 6 0 3.954000 -0.573949 0.498521 25 6 0 -2.799193 3.644531 -0.422067 26 6 0 5.152195 -0.726495 1.207417 27 6 0 3.990393 -0.016963 -0.785697 28 6 0 6.357602 -0.323723 0.655658 29 6 0 5.190407 0.387310 -1.349017 30 6 0 6.379633 0.236308 -0.627154 31 6 0 7.625815 0.653207 -1.204213 32 1 0 -1.530261 -1.997717 1.061592 33 1 0 -0.312868 1.081554 1.107253 34 1 0 -1.734978 0.429384 1.952516 35 1 0 -0.160208 -2.178894 -1.666828 36 1 0 -1.815023 -2.714673 -1.308647 37 1 0 -0.436373 -3.527145 -0.546774 38 1 0 -1.012608 1.183149 -1.366238 39 1 0 -2.758069 0.032891 -2.532529 40 1 0 -5.983065 -1.274478 0.985465 41 1 0 -5.163983 -0.273765 -3.113424 42 1 0 -3.612932 2.120647 2.212706 43 1 0 3.102403 -1.307247 3.218164 44 1 0 -2.866864 4.390489 -1.200688 45 1 0 5.152728 -1.174157 2.194952 46 1 0 3.064089 0.097122 -1.336003 47 1 0 7.280626 -0.446623 1.210542 48 1 0 5.210050 0.820228 -2.342695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599969 4.266383 6.292640 0.000000 5 N 5.073719 3.506372 6.083466 2.957326 0.000000 6 N 2.560116 5.326225 8.705705 3.094927 4.810744 7 N 5.960695 4.643089 6.400539 2.824647 1.353460 8 N 7.159183 4.713559 5.975970 4.773252 2.188183 9 N 9.348064 12.813715 15.748127 9.486534 11.058280 10 C 3.851087 2.891755 5.669519 1.406714 2.467398 11 C 2.834504 3.107465 6.372448 2.392301 3.829914 12 C 3.663060 2.940562 6.368703 2.407079 1.449612 13 C 5.014761 2.369928 4.133582 2.419606 2.855136 14 C 3.920881 4.115644 6.398764 2.823808 5.019491 15 C 1.745062 4.151741 7.838945 3.014583 4.311797 16 C 5.234197 1.352264 3.588337 3.734376 3.369424 17 C 6.251245 3.613616 3.610499 2.745963 3.613210 18 C 2.534357 6.247088 9.962881 4.363023 5.655960 19 C 6.542501 2.333222 2.343790 4.864661 4.395081 20 C 7.399936 4.108187 2.353817 4.133899 4.586476 21 C 5.942796 3.576602 5.813248 4.189470 1.340496 22 C 1.715573 6.006517 10.146875 5.111292 5.867805 23 C 7.497607 3.587481 1.341089 4.989521 4.889869 24 C 3.981632 7.621976 11.115706 5.148889 6.606558 25 C 7.097840 5.188437 6.301250 4.033040 2.089244 26 C 4.705682 8.724106 12.422731 6.530630 7.788847 27 C 4.968923 8.020754 11.039460 4.835787 6.609068 28 C 6.079666 9.992261 13.521484 7.446435 8.794566 29 C 6.287191 9.381878 12.256322 6.007716 7.764770 30 C 6.759469 10.288281 13.446804 7.222756 8.784574 31 C 8.190512 11.681141 14.707387 8.451163 10.022784 32 H 2.775304 2.360468 6.079999 3.304452 4.075759 33 H 3.334630 3.904130 7.419232 2.568589 2.075250 34 H 3.345914 2.317151 6.386583 3.352810 2.059629 35 H 4.387929 4.966738 6.945274 2.534294 5.202381 36 H 4.787611 3.925378 5.467886 3.116181 5.151502 37 H 3.827564 4.629696 7.092738 3.850180 5.928582 38 H 5.212962 4.584242 6.350785 0.972465 2.488918 39 H 6.458363 4.491678 4.493329 2.328564 3.847895 40 H 6.948920 2.570449 2.608363 5.836198 5.085219 41 H 8.352750 5.191101 2.597613 4.752798 5.392162 42 H 5.822806 3.152416 5.825106 4.845602 2.128041 43 H 2.452463 6.815573 11.105590 6.150859 6.683292 44 H 8.043921 6.190501 6.756436 4.633807 3.130097 45 H 4.439358 8.714705 12.667048 7.041156 8.081384 46 H 4.898131 7.387210 10.111249 3.882056 5.891224 47 H 6.780328 10.858665 14.518048 8.493236 9.731069 48 H 7.108233 9.845343 12.366730 6.148165 8.025859 6 7 8 9 10 6 N 0.000000 7 N 5.130198 0.000000 8 N 6.979858 2.254800 0.000000 9 N 7.612526 10.697611 12.767530 0.000000 10 C 3.203324 2.980936 4.424068 10.334114 0.000000 11 C 2.491409 4.471366 5.864632 10.046105 1.558378 12 C 3.550889 2.430184 3.603346 10.352891 1.548996 13 C 4.652130 3.361865 4.203275 11.780112 1.536037 14 C 3.034509 5.407019 6.926101 10.127849 2.553808 15 C 1.297412 4.929554 6.487561 8.869533 2.546974 16 C 5.509438 4.205278 4.389359 12.885669 2.574316 17 C 5.475698 3.644495 4.510122 12.167479 2.548398 18 C 1.379280 6.026978 7.802354 6.864838 4.411134 19 C 6.842315 5.099506 4.859809 14.184071 3.864226 20 C 6.815213 4.634873 4.968094 13.523725 3.842647 21 C 6.048908 2.199934 1.323592 12.300414 3.533916 22 C 2.314152 6.502289 7.984873 7.766181 4.791643 23 C 7.380611 5.253432 5.111359 14.449554 4.328439 24 C 2.458194 6.738525 8.669350 5.389345 5.515867 25 C 6.440593 1.321886 1.355359 11.802391 4.085028 26 C 3.736010 7.974116 9.820883 4.831786 6.818723 27 C 2.841280 6.461542 8.565909 4.832362 5.546681 28 C 4.873809 8.820756 10.747257 3.509321 7.911942 29 C 4.223879 7.475238 9.609325 3.509806 6.840837 30 C 5.069603 8.599263 10.651685 2.595181 7.922390 31 C 6.470750 9.730207 11.798269 1.159990 9.243864 32 H 3.327940 4.961094 5.978714 10.940100 2.140779 33 H 2.963425 2.720346 4.198942 9.367602 2.164664 34 H 3.990528 3.305011 3.917095 10.997055 2.197728 35 H 2.808308 5.334498 7.110454 9.347008 2.829892 36 H 4.068558 5.512301 6.830499 11.091505 2.771282 37 H 3.275045 6.411619 7.883653 10.194432 3.500351 38 H 3.769284 1.992706 4.082587 9.652325 1.934924 39 H 5.246853 3.540250 4.826740 11.463733 2.713360 40 H 7.577843 5.922274 5.387355 15.027096 4.725781 41 H 7.554696 5.218437 5.569671 13.929754 4.711382 42 H 6.374795 3.227741 2.152807 12.896432 3.924953 43 H 3.356705 7.350408 8.732256 7.730811 5.807804 44 H 7.161864 2.101101 2.150378 12.001103 4.923961 45 H 4.091000 8.430785 10.130981 5.633760 7.125990 46 H 2.472333 5.646448 7.817293 5.650043 4.743972 47 H 5.836486 9.801808 11.668860 3.492021 8.899852 48 H 4.856297 7.559702 9.748049 3.492520 7.153805 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910869 3.075599 0.000000 15 C 1.507521 2.900490 3.870881 2.495282 0.000000 16 C 3.167046 3.088357 1.393887 3.838212 4.492066 17 C 3.566955 3.638555 1.394847 3.628175 4.912570 18 C 3.672774 4.411369 5.890097 4.293255 2.217667 19 C 4.447828 4.387817 2.448940 4.861249 5.831790 20 C 4.744532 4.798097 2.438510 4.689344 6.168512 21 C 4.829743 2.528403 3.456384 6.032855 5.413939 22 C 3.915464 4.550948 6.181932 4.770536 2.436321 23 C 5.075479 5.073379 2.792502 5.193766 6.529321 24 C 4.940980 5.523128 7.020982 5.352682 3.585935 25 C 5.612396 3.475133 4.082723 6.531260 6.171739 26 C 6.160035 6.702665 8.326467 6.588457 4.722506 27 C 5.225784 5.709726 7.008737 5.442080 4.126389 28 C 7.353888 7.816246 9.424184 7.674002 5.972474 29 C 6.587164 6.980063 8.277201 6.709953 5.511085 30 C 7.538242 7.937819 9.403594 7.727627 6.302779 31 C 8.918949 9.261431 10.705319 9.041628 7.719889 32 H 1.093373 2.820527 2.635025 2.149406 2.110281 33 H 2.842356 1.091646 3.462441 4.184079 2.624486 34 H 2.746386 1.088997 2.863279 4.224672 3.072184 35 H 2.167523 4.191355 3.541637 1.090540 2.755534 36 H 2.171110 4.245546 2.704474 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224458 2.424210 2.713717 3.780614 3.754829 39 H 3.754471 3.880304 2.130390 3.633507 4.938752 40 H 5.160772 5.067975 3.424295 5.641886 6.474506 41 H 5.625565 5.706122 3.422494 5.392030 7.024176 42 H 4.987901 2.864176 3.752757 6.272075 5.568967 43 H 4.950324 5.421574 7.181496 5.813790 3.495962 44 H 6.467541 4.458241 4.880703 7.254565 7.021169 45 H 6.338572 6.920453 8.607297 6.861658 4.845983 46 H 4.582746 5.062498 6.147608 4.727577 3.726328 47 H 8.289235 8.742014 10.415484 8.629884 6.866071 48 H 7.054317 7.379544 8.512977 7.064503 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796656 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512033 4.146756 6.838806 4.231524 4.779851 22 C 6.655485 7.280581 1.367523 8.010893 8.550741 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900458 7.769713 1.475712 9.253983 9.142556 25 C 4.684214 4.172531 7.311527 5.295703 4.835372 26 C 9.124040 9.134250 2.510025 10.489319 10.501497 27 C 8.073576 7.529095 2.484006 9.380059 8.907229 28 C 10.313298 10.122986 3.780483 11.671273 11.503100 29 C 9.392345 8.694618 3.763632 10.680609 10.061102 30 C 10.434851 9.928080 4.269692 11.759585 11.305324 31 C 11.782576 11.147452 5.704860 13.092294 12.514234 32 H 2.751662 3.850941 4.310081 3.981705 4.821156 33 H 4.138221 4.472347 3.619470 5.461280 5.724321 34 H 2.923702 4.160188 4.698447 4.202708 5.157791 35 H 4.564613 3.834069 4.109976 5.586504 4.990253 36 H 3.376047 3.006295 5.356500 4.162988 3.855161 37 H 4.557572 4.631622 4.321694 5.526000 5.585393 38 H 3.997469 2.872514 4.912987 5.045492 4.186857 39 H 3.350781 1.082977 6.587299 3.865981 2.145394 40 H 2.151584 3.865424 8.647361 1.082440 3.409944 41 H 3.839248 2.163307 8.901992 3.399854 1.083114 42 H 3.413255 4.633354 7.090269 4.059845 5.146848 43 H 7.572762 8.317652 2.212348 8.917906 9.574972 44 H 5.568687 4.711568 8.037501 6.063696 5.265605 45 H 9.261987 9.535344 2.740330 10.627870 10.875429 46 H 7.296587 6.558268 2.673216 8.560911 7.928049 47 H 11.252680 11.158004 4.654811 12.618308 12.535834 48 H 9.717659 8.765324 4.630805 10.952079 10.099499 21 22 23 24 25 21 C 0.000000 22 C 6.887660 0.000000 23 C 4.793467 8.844205 0.000000 24 C 7.842676 2.537908 9.783347 0.000000 25 C 2.091263 7.715999 5.337626 8.015526 0.000000 26 C 8.968357 3.031608 11.090590 1.400527 9.218766 27 C 7.911485 3.763481 9.721500 1.400276 7.722515 28 C 9.998751 4.411699 12.189116 2.421695 10.037699 29 C 9.059219 4.946477 10.951838 2.422007 8.677697 30 C 10.040631 5.207962 12.127607 2.794165 9.793308 31 C 11.272597 6.619174 13.399299 4.229355 10.873848 32 H 4.832718 4.221127 4.846484 5.693969 5.970460 33 H 3.238989 3.841493 6.110582 4.617077 3.884518 34 H 2.644548 4.518952 5.146546 5.956949 4.136226 35 H 6.343381 4.880546 5.735460 4.918464 6.513520 36 H 6.019936 5.791781 4.337653 6.413281 6.495698 37 H 6.910567 4.657049 5.955719 5.393457 7.551914 38 H 3.704744 5.656219 5.087457 5.588552 3.184610 39 H 4.596152 7.261513 3.369174 7.389681 4.183262 40 H 4.721940 8.516108 2.161383 9.973621 6.026180 41 H 5.584361 9.420553 2.144243 9.811925 5.309301 42 H 1.080325 6.935346 4.875566 8.213265 3.150622 43 H 7.626669 1.079884 9.814448 2.942686 8.520576 44 H 3.135517 8.553132 5.900930 8.605646 1.080409 45 H 9.184095 2.744611 11.344264 2.162192 9.659274 46 H 7.221688 4.025469 8.807195 2.146568 6.913571 47 H 10.898912 5.074873 13.184652 3.404355 11.000259 48 H 9.326567 5.884769 11.093081 3.404982 8.707093 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803859 6.149267 8.073749 7.527734 8.391017 33 H 5.757255 4.827841 6.831830 6.066405 6.965068 34 H 7.023131 6.362146 8.230362 7.672213 8.516976 35 H 6.212276 4.762124 7.163619 5.942684 7.048663 36 H 7.669782 6.422925 8.738817 7.661592 8.736425 37 H 6.492528 5.654619 7.606960 6.901247 7.786397 38 H 6.948038 5.177578 7.789655 6.253884 7.489191 39 H 8.782718 6.971057 9.663703 8.043916 9.336457 40 H 11.150944 10.207263 12.381630 11.535070 12.558635 41 H 11.193666 9.449172 12.122516 10.524427 11.819339 42 H 9.270613 8.448097 10.383202 9.653450 10.557788 43 H 2.929509 4.299333 4.257943 5.300040 5.282922 44 H 9.812635 8.162097 10.524286 8.998170 10.153023 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279435 3.311502 0.000000 34 H 9.881269 2.593545 1.778255 0.000000 35 H 8.298010 3.058455 4.283614 4.731032 0.000000 36 H 10.024119 2.492618 4.743879 4.530639 1.775885 37 H 9.105298 2.474386 4.898078 4.856640 1.774421 38 H 8.656180 4.034877 2.572570 3.479095 3.481418 39 H 10.486862 4.306807 4.508516 4.617310 3.519988 40 H 13.918056 4.511799 6.141405 4.678096 6.462066 41 H 12.964695 5.797129 6.571478 6.157617 5.546163 42 H 11.837996 4.756417 3.632102 2.540626 6.742265 43 H 6.622844 5.156465 4.671872 5.293204 5.938648 44 H 11.138385 6.907503 4.774782 5.187891 7.120398 45 H 4.583639 6.828258 6.011993 7.076059 6.644556 46 H 4.597385 5.589711 4.282808 5.827161 3.960528 47 H 2.675785 8.947616 7.746428 9.088401 8.163703 48 H 2.675810 8.059887 6.517135 8.175268 6.187989 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979975 4.815645 0.000000 39 H 3.152195 4.691200 2.393734 0.000000 40 H 4.970884 6.179649 6.022946 4.948343 0.000000 41 H 4.520043 6.286690 4.733832 2.493973 4.298048 42 H 6.246016 7.042927 4.522104 5.254214 4.318625 43 H 6.830369 5.623668 6.644707 8.319349 9.355840 44 H 7.183408 8.308058 3.708464 4.557883 6.825088 45 H 7.949714 6.655198 7.500022 9.294447 11.201732 46 H 5.631401 5.100140 4.218985 5.944184 9.440419 47 H 9.706761 8.492930 8.835932 10.724548 13.291408 48 H 7.931988 7.348951 6.309252 8.009174 11.863822 41 42 43 44 45 41 H 0.000000 42 H 6.042071 0.000000 43 H 10.463758 7.606387 0.000000 44 H 5.539908 4.166540 9.360695 0.000000 45 H 11.637185 9.364446 2.295323 10.334869 0.000000 46 H 8.426028 7.827554 4.765937 7.323082 4.294904 47 H 13.175541 11.236762 4.714740 11.497097 2.454856 48 H 10.459991 10.014378 6.315970 8.904352 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833756 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9416492016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8995319286 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 2419. 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 4.00D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2698 1514. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000596 -0.000003442 -0.000002317 2 9 0.000000410 -0.000002230 -0.000000396 3 9 -0.000000348 0.000002000 0.000000460 4 8 -0.000000351 0.000001767 0.000000554 5 7 0.000000368 -0.000001061 0.000003524 6 7 -0.000000292 -0.000000535 -0.000001499 7 7 -0.000000142 0.000000558 0.000004060 8 7 0.000000143 -0.000000601 0.000005498 9 7 -0.000000889 0.000001739 -0.000000299 10 6 -0.000000114 0.000000299 0.000000233 11 6 0.000000083 -0.000000569 -0.000001834 12 6 0.000000201 -0.000001350 0.000001512 13 6 -0.000000042 0.000000709 0.000000246 14 6 -0.000000311 0.000001193 -0.000002980 15 6 0.000000510 -0.000001058 -0.000002026 16 6 0.000000112 -0.000000574 -0.000000072 17 6 -0.000000357 0.000002393 0.000000542 18 6 0.000000168 -0.000001521 -0.000001877 19 6 -0.000000024 -0.000000151 -0.000000093 20 6 -0.000000499 0.000002858 0.000000653 21 6 0.000000410 -0.000001950 0.000004237 22 6 0.000000492 -0.000003234 -0.000001956 23 6 -0.000000224 0.000001545 0.000000516 24 6 0.000000098 -0.000000771 -0.000001575 25 6 0.000000120 0.000000767 0.000005435 26 6 0.000000294 -0.000001845 -0.000001943 27 6 -0.000000234 0.000000913 -0.000000761 28 6 0.000000190 -0.000001070 -0.000001711 29 6 -0.000000289 0.000001601 -0.000000619 30 6 -0.000000093 0.000000628 -0.000001045 31 6 0.000000359 0.000001543 -0.000001044 32 1 0.000000191 -0.000001348 -0.000002138 33 1 0.000000292 -0.000001554 0.000001583 34 1 0.000000494 -0.000002489 0.000001086 35 1 -0.000000424 0.000002170 -0.000002717 36 1 -0.000000378 0.000001741 -0.000003034 37 1 -0.000000212 0.000000707 -0.000004413 38 1 -0.000000238 0.000001688 0.000001919 39 1 -0.000000603 0.000003385 0.000000806 40 1 0.000000206 -0.000001167 -0.000000203 41 1 -0.000000716 0.000004212 0.000000928 42 1 0.000000577 -0.000002863 0.000003729 43 1 0.000000703 -0.000004336 -0.000002304 44 1 -0.000000146 0.000001647 0.000006528 45 1 0.000000467 -0.000003020 -0.000002610 46 1 -0.000000312 0.000001607 -0.000000468 47 1 0.000000261 -0.000001796 -0.000002110 48 1 -0.000000507 0.000002864 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006528 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000626 RMS 0.000000072 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 123 124 125 127 173 DE= 1.86D-11 DEPred=-1.51D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 9.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00298 0.00359 0.00481 0.00503 0.00567 Eigenvalues --- 0.00805 0.00989 0.01204 0.01490 0.01505 Eigenvalues --- 0.01710 0.01854 0.01920 0.02078 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02222 0.02227 0.02246 0.02255 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02478 Eigenvalues --- 0.02515 0.02604 0.02785 0.03676 0.03968 Eigenvalues --- 0.05021 0.05164 0.05313 0.05514 0.05619 Eigenvalues --- 0.05699 0.05988 0.06395 0.06539 0.06939 Eigenvalues --- 0.08123 0.08348 0.08431 0.09329 0.12300 Eigenvalues --- 0.14639 0.15149 0.15508 0.15903 0.15975 Eigenvalues --- 0.15993 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16041 0.16110 0.16177 0.16476 0.16845 Eigenvalues --- 0.17329 0.19506 0.21742 0.22125 0.22232 Eigenvalues --- 0.22864 0.23165 0.23281 0.24069 0.24095 Eigenvalues --- 0.24668 0.24788 0.24899 0.24987 0.25089 Eigenvalues --- 0.25592 0.25886 0.26357 0.26976 0.27709 Eigenvalues --- 0.28782 0.29490 0.30054 0.31485 0.31817 Eigenvalues --- 0.32722 0.33303 0.33738 0.34508 0.34525 Eigenvalues --- 0.34598 0.34693 0.34877 0.35004 0.35214 Eigenvalues --- 0.35476 0.35492 0.35579 0.35616 0.35669 Eigenvalues --- 0.35747 0.35795 0.36063 0.36073 0.36566 Eigenvalues --- 0.37091 0.40683 0.41670 0.42341 0.42693 Eigenvalues --- 0.42976 0.43726 0.44336 0.46088 0.46605 Eigenvalues --- 0.46749 0.46981 0.47636 0.47874 0.48014 Eigenvalues --- 0.48326 0.49296 0.50041 0.50538 0.52257 Eigenvalues --- 0.52561 0.53727 0.55695 0.56543 0.61363 Eigenvalues --- 0.63942 0.66830 1.32489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-5.45859890D-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= 2.98120021D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003343 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91076 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 0.00000 0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96069 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 -0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 -0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 -0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A44 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A45 2.00376 0.00000 0.00000 -0.00000 -0.00000 2.00376 A46 2.07385 -0.00000 0.00000 -0.00000 -0.00000 2.07385 A47 2.20548 -0.00000 0.00000 0.00000 0.00000 2.20548 A48 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 A49 2.11168 -0.00000 0.00000 0.00000 0.00000 2.11168 A50 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A51 2.06630 -0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12003 0.00000 0.00000 -0.00000 -0.00000 2.12003 A53 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A54 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21416 0.00000 0.00000 0.00000 0.00000 2.21416 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11087 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09560 A78 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A81 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13898 0.00000 0.00000 0.00001 0.00001 3.13898 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84308 0.00000 0.00000 0.00001 0.00001 -2.84307 D6 -0.75733 -0.00000 0.00000 0.00001 0.00001 -0.75732 D7 1.35588 -0.00000 0.00000 0.00001 0.00001 1.35589 D8 3.03743 0.00000 0.00000 -0.00000 -0.00000 3.03742 D9 0.00984 0.00000 0.00000 0.00000 0.00000 0.00984 D10 -1.02798 -0.00000 0.00000 -0.00001 -0.00001 -1.02799 D11 1.05835 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0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.673438D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701410 2.596214 2 9 0 -3.549698 -0.999445 1.766628 3 9 0 -6.991871 -0.956880 -1.398883 4 8 0 -0.814830 0.236338 -1.265756 5 7 0 -2.119059 2.019093 0.700594 6 7 0 1.555738 -1.052737 0.249912 7 7 0 -1.848853 2.725712 -0.421695 8 7 0 -3.658651 3.572107 0.623471 9 7 0 8.633011 0.990607 -1.670378 10 6 0 -1.514118 -0.222433 -0.134663 11 6 0 -0.878726 -1.580936 0.288765 12 6 0 -1.367052 0.817485 1.003902 13 6 0 -2.998751 -0.433055 -0.467700 14 6 0 -0.818894 -2.561906 -0.886637 15 6 0 0.489463 -1.408486 0.897814 16 6 0 -3.943046 -0.805915 0.487393 17 6 0 -3.470898 -0.247724 -1.767057 18 6 0 2.658965 -0.984285 1.074907 19 6 0 -5.286149 -0.988217 0.208252 20 6 0 -4.810062 -0.420027 -2.100278 21 6 0 -3.203646 2.529732 1.300466 22 6 0 2.417499 -1.300405 2.383296 23 6 0 -5.695411 -0.787368 -1.100593 24 6 0 3.954003 -0.573948 0.498516 25 6 0 -2.799195 3.644534 -0.422037 26 6 0 5.152193 -0.726452 1.207430 27 6 0 3.990402 -0.017014 -0.785724 28 6 0 6.357601 -0.323690 0.655665 29 6 0 5.190418 0.387249 -1.349050 30 6 0 6.379639 0.236289 -0.627170 31 6 0 7.625822 0.653177 -1.204235 32 1 0 -1.530256 -1.997720 1.061594 33 1 0 -0.312882 1.081548 1.107285 34 1 0 -1.734997 0.429370 1.952531 35 1 0 -0.160209 -2.178878 -1.666831 36 1 0 -1.815020 -2.714667 -1.308646 37 1 0 -0.436363 -3.527136 -0.546783 38 1 0 -1.012601 1.183167 -1.366208 39 1 0 -2.758061 0.032930 -2.532522 40 1 0 -5.983067 -1.274510 0.985437 41 1 0 -5.163971 -0.273724 -3.113431 42 1 0 -3.612974 2.120613 2.212702 43 1 0 3.102400 -1.307202 3.218171 44 1 0 -2.866856 4.390501 -1.200651 45 1 0 5.152723 -1.174072 2.194983 46 1 0 3.064103 0.097039 -1.336043 47 1 0 7.280622 -0.446556 1.210564 48 1 0 5.210065 0.820125 -2.342745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447601 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599950 4.266382 6.292640 0.000000 5 N 5.073690 3.506383 6.083463 2.957323 0.000000 6 N 2.560116 5.326232 8.705707 3.094925 4.810757 7 N 5.960659 4.643104 6.400547 2.824646 1.353460 8 N 7.159157 4.713572 5.975952 4.773243 2.188183 9 N 9.348065 12.813731 15.748122 9.486535 11.058313 10 C 3.851073 2.891754 5.669519 1.406714 2.467397 11 C 2.834504 3.107459 6.372452 2.392301 3.829913 12 C 3.663033 2.940566 6.368700 2.407079 1.449611 13 C 5.014756 2.369928 4.133583 2.419605 2.855135 14 C 3.920893 4.115628 6.398761 2.823812 5.019490 15 C 1.745063 4.151743 7.838949 3.014575 4.311795 16 C 5.234196 1.352264 3.588337 3.734375 3.369430 17 C 6.251243 3.613616 3.610499 2.745963 3.613202 18 C 2.534357 6.247095 9.962882 4.363013 5.655961 19 C 6.542505 2.333222 2.343790 4.864660 4.395085 20 C 7.399937 4.108187 2.353817 4.133899 4.586468 21 C 5.942774 3.576611 5.813226 4.189462 1.340495 22 C 1.715573 6.006521 10.146878 5.111274 5.867786 23 C 7.497610 3.587480 1.341089 4.989521 4.889866 24 C 3.981633 7.621986 11.115706 5.148883 6.606570 25 C 7.097807 5.188453 6.301252 4.033033 2.089245 26 C 4.705682 8.724112 12.422732 6.530619 7.788839 27 C 4.968924 8.020772 11.039458 4.835791 6.609114 28 C 6.079666 9.992270 13.521483 7.446426 8.794567 29 C 6.287192 9.381897 12.256318 6.007722 7.764819 30 C 6.759470 10.288296 13.446801 7.222754 8.784600 31 C 8.190514 11.681157 14.707383 8.451163 10.022814 32 H 2.775306 2.360460 6.080010 3.304453 4.075757 33 H 3.334590 3.904131 7.419229 2.568590 2.075250 34 H 3.345895 2.317155 6.386578 3.352811 2.059628 35 H 4.387941 4.966723 6.945263 2.534296 5.202379 36 H 4.787620 3.925354 5.467882 3.116192 5.151501 37 H 3.827586 4.629681 7.092741 3.850182 5.928581 38 H 5.212933 4.584246 6.350790 0.972465 2.488914 39 H 6.458360 4.491678 4.493329 2.328565 3.847883 40 H 6.948925 2.570449 2.608363 5.836198 5.085225 41 H 8.352752 5.191101 2.597613 4.752798 5.392151 42 H 5.822793 3.152419 5.825072 4.845593 2.128041 43 H 2.452463 6.815577 11.105593 6.150838 6.683266 44 H 8.043886 6.190519 6.756443 4.633802 3.130097 45 H 4.439358 8.714706 12.667052 7.041141 8.081355 46 H 4.898132 7.387232 10.111246 3.882070 5.891294 47 H 6.780327 10.858670 14.518047 8.493224 9.731058 48 H 7.108235 9.845366 12.366724 6.148177 8.025927 6 7 8 9 10 6 N 0.000000 7 N 5.130202 0.000000 8 N 6.979870 2.254800 0.000000 9 N 7.612526 10.697629 12.767569 0.000000 10 C 3.203329 2.980938 4.424062 10.334123 0.000000 11 C 2.491409 4.471366 5.864628 10.046104 1.558379 12 C 3.550906 2.430183 3.603346 10.352922 1.548996 13 C 4.652133 3.361872 4.203266 11.780115 1.536037 14 C 3.034503 5.407022 6.926092 10.127837 2.553808 15 C 1.297411 4.929545 6.487559 8.869533 2.546972 16 C 5.509442 4.205291 4.389360 12.885677 2.574315 17 C 5.475699 3.644495 4.510098 12.167473 2.548399 18 C 1.379280 6.026966 7.802357 6.864839 4.411134 19 C 6.842318 5.099519 4.859805 14.184075 3.864225 20 C 6.815213 4.634876 4.968067 13.523717 3.842647 21 C 6.048924 2.199934 1.323593 12.300457 3.533909 22 C 2.314152 6.502258 7.984858 7.766183 4.791634 23 C 7.380613 5.253441 5.111342 14.449550 4.328439 24 C 2.458194 6.738522 8.669365 5.389345 5.515870 25 C 6.440598 1.321886 1.355359 11.802415 4.085026 26 C 3.736013 7.974092 9.820875 4.831786 6.818721 27 C 2.841277 6.461576 8.565957 4.832362 5.546694 28 C 4.873811 8.820740 10.747259 3.509321 7.911942 29 C 4.223877 7.475275 9.609380 3.509806 6.840851 30 C 5.069603 8.599275 10.651715 2.595181 7.922397 31 C 6.470750 9.730223 11.798305 1.159990 9.243872 32 H 3.327939 4.961094 5.978711 10.940098 2.140779 33 H 2.963444 2.720342 4.198944 9.367639 2.164664 34 H 3.990550 3.305011 3.917096 10.997092 2.197729 35 H 2.808304 5.334499 7.110443 9.346997 2.829891 36 H 4.068553 5.512309 6.830489 11.091495 2.771283 37 H 3.275033 6.411621 7.883647 10.194410 3.500352 38 H 3.769281 1.992704 4.082577 9.652327 1.934924 39 H 5.246854 3.540243 4.826710 11.463723 2.713361 40 H 7.577847 5.922290 5.387358 15.027103 4.725780 41 H 7.554696 5.218435 5.569636 13.929739 4.711382 42 H 6.374816 3.227741 2.152807 12.896486 3.924944 43 H 3.356706 7.350368 8.732235 7.730814 5.807792 44 H 7.161865 2.101101 2.150378 12.001119 4.923961 45 H 4.091005 8.430740 10.130951 5.633760 7.125983 46 H 2.472327 5.646512 7.817366 5.650042 4.743994 47 H 5.836489 9.801779 11.668848 3.492022 8.899849 48 H 4.856294 7.559764 9.748126 3.492520 7.153823 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900491 3.870882 2.495284 0.000000 16 C 3.167044 3.088358 1.393887 3.838201 4.492068 17 C 3.566961 3.638551 1.394847 3.628181 4.912572 18 C 3.672774 4.411375 5.890096 4.293256 2.217667 19 C 4.447828 4.387817 2.448940 4.861239 5.831793 20 C 4.744538 4.798092 2.438510 4.689349 6.168515 21 C 4.829740 2.528403 3.456370 6.032846 5.413940 22 C 3.915464 4.550935 6.181928 4.770544 2.436321 23 C 5.075482 5.073376 2.792502 5.193763 6.529325 24 C 4.940980 5.523144 7.020983 5.352679 3.585935 25 C 5.612395 3.475132 4.082724 6.531258 6.171733 26 C 6.160038 6.702665 8.326466 6.588466 4.722508 27 C 5.225781 5.709769 7.008743 5.442057 4.126387 28 C 7.353891 7.816253 9.424183 7.674007 5.972475 29 C 6.587161 6.980107 8.277207 6.709930 5.511083 30 C 7.538242 7.937846 9.403597 7.727618 6.302779 31 C 8.918949 9.261460 10.705322 9.041618 7.719889 32 H 1.093373 2.820521 2.635032 2.149406 2.110281 33 H 2.842354 1.091646 3.462440 4.184080 2.624482 34 H 2.746388 1.088997 2.863278 4.224671 3.072192 35 H 2.167523 4.191357 3.541628 1.090540 2.755536 36 H 2.171109 4.245545 2.704471 1.092564 3.447495 37 H 2.163682 4.706011 4.018137 1.092475 2.726297 38 H 3.224457 2.424208 2.713720 3.780618 3.754818 39 H 3.754480 3.880300 2.130390 3.633521 4.938754 40 H 5.160770 5.067976 3.424295 5.641873 6.474510 41 H 5.625573 5.706117 3.422494 5.392039 7.024179 42 H 4.987896 2.864176 3.752738 6.272062 5.568973 43 H 4.950324 5.421556 7.181490 5.813800 3.495962 44 H 6.467541 4.458241 4.880707 7.254565 7.021160 45 H 6.338578 6.920435 8.607294 6.861681 4.845987 46 H 4.582739 5.062560 6.147618 4.727538 3.726324 47 H 8.289239 8.742011 10.415481 8.629896 6.866073 48 H 7.054312 7.379602 8.512985 7.064469 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630501 6.796654 0.000000 19 C 1.383863 2.783039 7.992242 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512028 4.146731 6.838816 4.231514 4.779823 22 C 6.655487 7.280576 1.367523 8.010897 8.550739 23 C 2.364915 2.384082 8.635228 1.385969 1.384973 24 C 7.900463 7.769710 1.475712 9.253987 9.142552 25 C 4.684224 4.172521 7.311519 5.295713 4.835363 26 C 9.124042 9.134246 2.510026 10.489321 10.501494 27 C 8.073586 7.529093 2.484006 9.380065 8.907224 28 C 10.313302 10.122981 3.780484 11.671276 11.503096 29 C 9.392355 8.694614 3.763632 10.680615 10.061096 30 C 10.434858 9.928075 4.269693 11.759589 11.305318 31 C 11.782583 11.147447 5.704861 13.092299 12.514227 32 H 2.751665 3.850953 4.310081 3.981710 4.821169 33 H 4.138221 4.472345 3.619473 5.461279 5.724318 34 H 2.923703 4.160185 4.698462 4.202706 5.157786 35 H 4.564599 3.834066 4.109979 5.586490 4.990247 36 H 3.376031 3.006306 5.356500 4.162973 3.855169 37 H 4.557564 4.631632 4.321693 5.525994 5.585403 38 H 3.997473 2.872516 4.912972 5.045497 4.186860 39 H 3.350781 1.082977 6.587294 3.865981 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413240 4.633323 7.090288 4.059822 5.146811 43 H 7.572763 8.317645 2.212349 8.917909 9.574969 44 H 5.568700 4.711561 8.037487 6.063710 5.265601 45 H 9.261988 9.535340 2.740331 10.627873 10.875428 46 H 7.296601 6.558267 2.673215 8.560919 7.928044 47 H 11.252681 11.157999 4.654811 12.618310 12.535830 48 H 9.717672 8.765320 4.630805 10.952086 10.099492 21 22 23 24 25 21 C 0.000000 22 C 6.887651 0.000000 23 C 4.793447 8.844207 0.000000 24 C 7.842697 2.537909 9.783347 0.000000 25 C 2.091263 7.715971 5.337627 8.015528 0.000000 26 C 8.968358 3.031606 11.090590 1.400527 9.218744 27 C 7.911538 3.763483 9.721500 1.400276 7.722553 28 C 9.998762 4.411699 12.189115 2.421695 10.037686 29 C 9.059276 4.946480 10.951837 2.422008 8.677740 30 C 10.040668 5.207964 12.127606 2.794166 9.793324 31 C 11.272638 6.619176 13.399297 4.229356 10.873869 32 H 4.832713 4.221128 4.846495 5.693969 5.970460 33 H 3.238993 3.841469 6.110580 4.617096 3.884517 34 H 2.644549 4.518949 5.146542 5.956973 4.136227 35 H 6.343372 4.880556 5.735449 4.918462 6.513515 36 H 6.019922 5.791787 4.337648 6.413279 6.495699 37 H 6.910560 4.657062 5.955721 5.393448 7.551913 38 H 3.704736 5.656191 5.087461 5.588542 3.184604 39 H 4.596125 7.261506 3.369174 7.389675 4.183242 40 H 4.721936 8.516114 2.161383 9.973627 6.026194 41 H 5.584329 9.420551 2.144243 9.811919 5.309286 42 H 1.080325 6.935349 4.875533 8.213296 3.150623 43 H 7.626655 1.079884 9.814449 2.942687 8.520540 44 H 3.135518 8.553099 5.900937 8.605640 1.080409 45 H 9.184074 2.744607 11.344265 2.162193 9.659231 46 H 7.221762 4.025473 8.807195 2.146568 6.913637 47 H 10.898910 5.074872 13.184651 3.404355 11.000232 48 H 9.326644 5.884772 11.093078 3.404982 8.707161 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149264 8.073751 7.527731 8.391016 33 H 5.757251 4.827895 6.831837 6.066460 6.965100 34 H 7.023140 6.362193 8.230377 7.672261 8.517009 35 H 6.212289 4.762098 7.163628 5.942659 7.048655 36 H 7.669792 6.422905 8.738823 7.661572 8.736417 37 H 6.492538 5.654582 7.606964 6.901210 7.786380 38 H 6.948018 5.177590 7.789639 6.253897 7.489190 39 H 8.782712 6.971051 9.663695 8.043909 9.336449 40 H 11.150949 10.207272 12.381636 11.535079 12.558643 41 H 11.193661 9.449162 12.122508 10.524415 11.819329 42 H 9.270626 8.448155 10.383224 9.653514 10.557834 43 H 2.929506 4.299338 4.257942 5.300046 5.282925 44 H 9.812605 8.162129 10.524263 8.998207 10.153031 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279471 3.311492 0.000000 34 H 9.881306 2.593540 1.778255 0.000000 35 H 8.298001 3.058455 4.283620 4.731035 0.000000 36 H 10.024110 2.492617 4.743879 4.530634 1.775885 37 H 9.105278 2.474387 4.898077 4.856641 1.774421 38 H 8.656182 4.034876 2.572567 3.479094 3.481420 39 H 10.486853 4.306821 4.508513 4.617306 3.519992 40 H 13.918064 4.511802 6.141405 4.678095 6.462049 41 H 12.964682 5.797144 6.571474 6.157611 5.546160 42 H 11.838047 4.756409 3.632108 2.540628 6.742253 43 H 6.622847 5.156466 4.671842 5.293197 5.938660 44 H 11.138398 6.907504 4.774780 5.187892 7.120393 45 H 4.583639 6.828263 6.011966 7.076051 6.644583 46 H 4.597385 5.589706 4.282889 5.827223 3.960480 47 H 2.675786 8.947618 7.746423 9.088407 8.163719 48 H 2.675810 8.059883 6.517207 8.175328 6.187950 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979987 4.815648 0.000000 39 H 3.152219 4.691216 2.393734 0.000000 40 H 4.970863 6.179640 6.022951 4.948343 0.000000 41 H 4.520058 6.286704 4.733835 2.493972 4.298048 42 H 6.245996 7.042917 4.522095 5.254184 4.318609 43 H 6.830377 5.623684 6.644674 8.319340 9.355847 44 H 7.183414 8.308058 3.708459 4.557866 6.825108 45 H 7.949735 6.655229 7.499992 9.294442 11.201737 46 H 5.631366 5.100082 4.219016 5.944179 9.440429 47 H 9.706774 8.492944 8.835910 10.724540 13.291412 48 H 7.931957 7.348899 6.309279 8.009165 11.863832 41 42 43 44 45 41 H 0.000000 42 H 6.042031 0.000000 43 H 10.463754 7.606386 0.000000 44 H 5.539897 4.166541 9.360652 0.000000 45 H 11.637184 9.364438 2.295313 10.334817 0.000000 46 H 8.426018 7.827630 4.765944 7.323143 4.294904 47 H 13.175534 11.236773 4.714736 11.497060 2.454856 48 H 10.459976 10.014459 6.315977 8.904416 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9419707304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8998534318 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 4.66D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3610 233. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000516 -0.000003477 -0.000002265 2 9 0.000000362 -0.000002279 -0.000000376 3 9 -0.000000333 0.000001994 0.000000450 4 8 -0.000000206 0.000001544 0.000000665 5 7 0.000000100 -0.000000743 0.000003028 6 7 0.000000313 -0.000000281 -0.000001729 7 7 0.000000082 0.000000582 0.000004192 8 7 0.000000343 -0.000000882 0.000005769 9 7 0.000000144 0.000002086 -0.000000778 10 6 0.000000046 0.000000087 0.000000118 11 6 -0.000000012 -0.000000227 -0.000001687 12 6 0.000000314 -0.000001281 0.000001494 13 6 -0.000000172 0.000000615 0.000000232 14 6 -0.000000226 0.000001124 -0.000003129 15 6 -0.000000122 -0.000001379 -0.000001690 16 6 0.000000092 -0.000000552 -0.000000027 17 6 -0.000000443 0.000002373 0.000000619 18 6 0.000000283 -0.000001516 -0.000001697 19 6 0.000000067 -0.000000170 0.000000125 20 6 -0.000000465 0.000002859 0.000000671 21 6 0.000000349 -0.000001407 0.000004105 22 6 0.000000534 -0.000003232 -0.000002307 23 6 -0.000000296 0.000001589 0.000000274 24 6 0.000000112 -0.000000821 -0.000001508 25 6 -0.000000074 0.000000465 0.000005619 26 6 0.000000239 -0.000001686 -0.000002073 27 6 -0.000000114 0.000000864 -0.000000860 28 6 0.000000115 -0.000001067 -0.000001810 29 6 -0.000000283 0.000001592 -0.000000504 30 6 -0.000000159 0.000000598 -0.000001007 31 6 -0.000000799 0.000001154 -0.000000511 32 1 0.000000199 -0.000001420 -0.000002174 33 1 0.000000291 -0.000001414 0.000001633 34 1 0.000000442 -0.000002604 0.000001067 35 1 -0.000000441 0.000002151 -0.000002700 36 1 -0.000000355 0.000001731 -0.000003035 37 1 -0.000000216 0.000000688 -0.000004418 38 1 -0.000000297 0.000001880 0.000001887 39 1 -0.000000536 0.000003358 0.000000778 40 1 0.000000191 -0.000001158 -0.000000180 41 1 -0.000000704 0.000004186 0.000000944 42 1 0.000000568 -0.000002822 0.000003725 43 1 0.000000711 -0.000004357 -0.000002308 44 1 -0.000000145 0.000001605 0.000006546 45 1 0.000000485 -0.000003094 -0.000002591 46 1 -0.000000279 0.000001664 -0.000000443 47 1 0.000000280 -0.000001850 -0.000002148 48 1 -0.000000501 0.000002930 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006546 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000563 RMS 0.000000064 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 123 124 125 127 174 DE= -2.64D-11 DEPred=-1.67D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00281 0.00340 0.00485 0.00503 0.00569 Eigenvalues --- 0.00810 0.00996 0.01204 0.01498 0.01506 Eigenvalues --- 0.01711 0.01855 0.01924 0.02078 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02228 0.02247 0.02254 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02477 Eigenvalues --- 0.02515 0.02611 0.02790 0.03678 0.03973 Eigenvalues --- 0.05024 0.05166 0.05307 0.05514 0.05619 Eigenvalues --- 0.05699 0.05992 0.06402 0.06538 0.06935 Eigenvalues --- 0.08125 0.08356 0.08431 0.09329 0.12304 Eigenvalues --- 0.14640 0.15149 0.15512 0.15904 0.15975 Eigenvalues --- 0.15993 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16042 0.16110 0.16175 0.16476 0.16834 Eigenvalues --- 0.17326 0.19508 0.21715 0.22119 0.22231 Eigenvalues --- 0.22864 0.23169 0.23280 0.24067 0.24096 Eigenvalues --- 0.24676 0.24798 0.24900 0.24988 0.25087 Eigenvalues --- 0.25592 0.25887 0.26358 0.26977 0.27714 Eigenvalues --- 0.28782 0.29491 0.30059 0.31491 0.31816 Eigenvalues --- 0.32722 0.33303 0.33737 0.34508 0.34525 Eigenvalues --- 0.34598 0.34694 0.34878 0.35007 0.35214 Eigenvalues --- 0.35476 0.35492 0.35579 0.35616 0.35670 Eigenvalues --- 0.35747 0.35795 0.36063 0.36073 0.36568 Eigenvalues --- 0.37095 0.40682 0.41675 0.42351 0.42697 Eigenvalues --- 0.42978 0.43724 0.44336 0.46088 0.46619 Eigenvalues --- 0.46746 0.46978 0.47637 0.47875 0.48019 Eigenvalues --- 0.48323 0.49295 0.50046 0.50531 0.52256 Eigenvalues --- 0.52564 0.53724 0.55700 0.56542 0.61366 Eigenvalues --- 0.63937 0.66733 1.32435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-4.34446583D-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= 2.80931703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003280 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 -0.00000 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Maximum Force 0.000001 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=-1.425858D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701443 2.596208 2 9 0 -3.549691 -0.999410 1.766640 3 9 0 -6.991878 -0.956885 -1.398857 4 8 0 -0.814834 0.236322 -1.265775 5 7 0 -2.119047 2.019099 0.700570 6 7 0 1.555734 -1.052733 0.249913 7 7 0 -1.848857 2.725703 -0.421731 8 7 0 -3.658630 3.572122 0.623459 9 7 0 8.633004 0.990645 -1.670352 10 6 0 -1.514116 -0.222436 -0.134673 11 6 0 -0.878729 -1.580938 0.288763 12 6 0 -1.367039 0.817491 1.003882 13 6 0 -2.998752 -0.433057 -0.467698 14 6 0 -0.818897 -2.561914 -0.886635 15 6 0 0.489460 -1.408493 0.897813 16 6 0 -3.943045 -0.805899 0.487405 17 6 0 -3.470904 -0.247746 -1.767056 18 6 0 2.658963 -0.984296 1.074908 19 6 0 -5.286149 -0.988200 0.208272 20 6 0 -4.810071 -0.420051 -2.100269 21 6 0 -3.203619 2.529753 1.300457 22 6 0 2.417500 -1.300437 2.383292 23 6 0 -5.695416 -0.787372 -1.100575 24 6 0 3.954000 -0.573949 0.498521 25 6 0 -2.799193 3.644531 -0.422066 26 6 0 5.152195 -0.726494 1.207417 27 6 0 3.990393 -0.016964 -0.785698 28 6 0 6.357601 -0.323723 0.655658 29 6 0 5.190408 0.387309 -1.349017 30 6 0 6.379633 0.236308 -0.627154 31 6 0 7.625815 0.653207 -1.204214 32 1 0 -1.530261 -1.997717 1.061592 33 1 0 -0.312868 1.081554 1.107254 34 1 0 -1.734978 0.429384 1.952516 35 1 0 -0.160208 -2.178894 -1.666828 36 1 0 -1.815023 -2.714673 -1.308647 37 1 0 -0.436373 -3.527145 -0.546774 38 1 0 -1.012608 1.183149 -1.366237 39 1 0 -2.758069 0.032892 -2.532529 40 1 0 -5.983065 -1.274479 0.985465 41 1 0 -5.163983 -0.273764 -3.113424 42 1 0 -3.612933 2.120646 2.212706 43 1 0 3.102403 -1.307246 3.218164 44 1 0 -2.866864 4.390490 -1.200687 45 1 0 5.152728 -1.174155 2.194952 46 1 0 3.064089 0.097120 -1.336004 47 1 0 7.280626 -0.446621 1.210543 48 1 0 5.210050 0.820226 -2.342696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599968 4.266383 6.292640 0.000000 5 N 5.073718 3.506372 6.083466 2.957326 0.000000 6 N 2.560116 5.326225 8.705705 3.094927 4.810744 7 N 5.960694 4.643090 6.400539 2.824647 1.353460 8 N 7.159182 4.713560 5.975970 4.773252 2.188183 9 N 9.348064 12.813715 15.748127 9.486534 11.058281 10 C 3.851087 2.891755 5.669519 1.406714 2.467398 11 C 2.834504 3.107465 6.372448 2.392301 3.829914 12 C 3.663060 2.940562 6.368703 2.407079 1.449612 13 C 5.014761 2.369928 4.133582 2.419605 2.855136 14 C 3.920881 4.115644 6.398764 2.823808 5.019491 15 C 1.745062 4.151742 7.838945 3.014583 4.311797 16 C 5.234197 1.352264 3.588337 3.734376 3.369424 17 C 6.251245 3.613616 3.610499 2.745963 3.613210 18 C 2.534357 6.247088 9.962881 4.363023 5.655960 19 C 6.542501 2.333222 2.343790 4.864661 4.395081 20 C 7.399936 4.108187 2.353817 4.133899 4.586476 21 C 5.942795 3.576602 5.813247 4.189470 1.340496 22 C 1.715573 6.006517 10.146875 5.111292 5.867804 23 C 7.497607 3.587481 1.341089 4.989521 4.889869 24 C 3.981632 7.621976 11.115706 5.148889 6.606558 25 C 7.097839 5.188437 6.301251 4.033039 2.089244 26 C 4.705682 8.724107 12.422731 6.530630 7.788846 27 C 4.968923 8.020754 11.039460 4.835787 6.609069 28 C 6.079666 9.992262 13.521484 7.446435 8.794566 29 C 6.287191 9.381879 12.256322 6.007716 7.764771 30 C 6.759469 10.288281 13.446804 7.222756 8.784575 31 C 8.190512 11.681142 14.707387 8.451163 10.022784 32 H 2.775304 2.360468 6.080000 3.304452 4.075759 33 H 3.334629 3.904130 7.419232 2.568590 2.075250 34 H 3.345914 2.317151 6.386583 3.352810 2.059629 35 H 4.387929 4.966738 6.945273 2.534294 5.202381 36 H 4.787611 3.925378 5.467886 3.116182 5.151502 37 H 3.827565 4.629696 7.092738 3.850180 5.928582 38 H 5.212961 4.584243 6.350785 0.972465 2.488918 39 H 6.458363 4.491678 4.493329 2.328564 3.847895 40 H 6.948920 2.570449 2.608363 5.836198 5.085219 41 H 8.352750 5.191101 2.597613 4.752798 5.392162 42 H 5.822806 3.152416 5.825105 4.845602 2.128041 43 H 2.452463 6.815574 11.105590 6.150858 6.683292 44 H 8.043921 6.190501 6.756436 4.633807 3.130097 45 H 4.439358 8.714705 12.667048 7.041156 8.081383 46 H 4.898131 7.387210 10.111249 3.882056 5.891226 47 H 6.780328 10.858665 14.518048 8.493235 9.731069 48 H 7.108233 9.845344 12.366730 6.148165 8.025860 6 7 8 9 10 6 N 0.000000 7 N 5.130198 0.000000 8 N 6.979858 2.254800 0.000000 9 N 7.612526 10.697611 12.767531 0.000000 10 C 3.203324 2.980936 4.424068 10.334114 0.000000 11 C 2.491409 4.471366 5.864632 10.046105 1.558378 12 C 3.550889 2.430184 3.603346 10.352891 1.548996 13 C 4.652130 3.361865 4.203275 11.780112 1.536037 14 C 3.034509 5.407019 6.926100 10.127849 2.553808 15 C 1.297412 4.929554 6.487561 8.869533 2.546974 16 C 5.509438 4.205278 4.389359 12.885669 2.574316 17 C 5.475698 3.644495 4.510122 12.167479 2.548398 18 C 1.379280 6.026978 7.802354 6.864838 4.411134 19 C 6.842315 5.099506 4.859809 14.184071 3.864225 20 C 6.815212 4.634873 4.968094 13.523725 3.842647 21 C 6.048908 2.199934 1.323592 12.300414 3.533916 22 C 2.314152 6.502289 7.984873 7.766181 4.791643 23 C 7.380611 5.253432 5.111359 14.449554 4.328439 24 C 2.458194 6.738525 8.669351 5.389345 5.515867 25 C 6.440593 1.321886 1.355359 11.802391 4.085028 26 C 3.736010 7.974115 9.820883 4.831786 6.818723 27 C 2.841279 6.461542 8.565909 4.832362 5.546681 28 C 4.873809 8.820755 10.747257 3.509321 7.911942 29 C 4.223879 7.475238 9.609326 3.509806 6.840838 30 C 5.069603 8.599263 10.651685 2.595181 7.922390 31 C 6.470750 9.730207 11.798269 1.159990 9.243864 32 H 3.327940 4.961094 5.978714 10.940100 2.140779 33 H 2.963425 2.720346 4.198942 9.367602 2.164664 34 H 3.990529 3.305011 3.917095 10.997056 2.197728 35 H 2.808308 5.334498 7.110454 9.347008 2.829892 36 H 4.068558 5.512301 6.830499 11.091505 2.771282 37 H 3.275044 6.411619 7.883653 10.194432 3.500351 38 H 3.769283 1.992706 4.082586 9.652325 1.934924 39 H 5.246853 3.540250 4.826740 11.463733 2.713360 40 H 7.577843 5.922274 5.387355 15.027096 4.725781 41 H 7.554696 5.218437 5.569670 13.929753 4.711382 42 H 6.374795 3.227741 2.152807 12.896433 3.924953 43 H 3.356705 7.350408 8.732256 7.730811 5.807803 44 H 7.161864 2.101101 2.150378 12.001103 4.923961 45 H 4.091000 8.430784 10.130980 5.633760 7.125990 46 H 2.472333 5.646449 7.817294 5.650043 4.743973 47 H 5.836486 9.801807 11.668860 3.492021 8.899852 48 H 4.856297 7.559704 9.748050 3.492520 7.153805 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910869 3.075599 0.000000 15 C 1.507521 2.900490 3.870881 2.495282 0.000000 16 C 3.167046 3.088357 1.393887 3.838212 4.492066 17 C 3.566955 3.638555 1.394847 3.628175 4.912570 18 C 3.672774 4.411369 5.890097 4.293255 2.217667 19 C 4.447828 4.387817 2.448940 4.861248 5.831790 20 C 4.744532 4.798097 2.438510 4.689344 6.168512 21 C 4.829743 2.528403 3.456383 6.032855 5.413939 22 C 3.915464 4.550948 6.181932 4.770536 2.436321 23 C 5.075479 5.073379 2.792502 5.193766 6.529321 24 C 4.940980 5.523128 7.020982 5.352682 3.585935 25 C 5.612396 3.475133 4.082723 6.531260 6.171739 26 C 6.160035 6.702665 8.326467 6.588457 4.722507 27 C 5.225784 5.709727 7.008738 5.442080 4.126389 28 C 7.353888 7.816246 9.424184 7.674002 5.972474 29 C 6.587164 6.980064 8.277201 6.709952 5.511085 30 C 7.538242 7.937819 9.403594 7.727627 6.302779 31 C 8.918949 9.261431 10.705319 9.041628 7.719889 32 H 1.093373 2.820527 2.635025 2.149406 2.110281 33 H 2.842356 1.091646 3.462441 4.184079 2.624486 34 H 2.746386 1.088997 2.863279 4.224672 3.072184 35 H 2.167523 4.191355 3.541637 1.090540 2.755534 36 H 2.171110 4.245546 2.704474 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224458 2.424210 2.713717 3.780614 3.754829 39 H 3.754471 3.880304 2.130390 3.633507 4.938752 40 H 5.160772 5.067975 3.424295 5.641886 6.474506 41 H 5.625565 5.706122 3.422494 5.392030 7.024176 42 H 4.987901 2.864176 3.752757 6.272075 5.568967 43 H 4.950324 5.421574 7.181496 5.813791 3.495962 44 H 6.467542 4.458241 4.880703 7.254565 7.021168 45 H 6.338572 6.920453 8.607297 6.861659 4.845983 46 H 4.582746 5.062499 6.147608 4.727577 3.726328 47 H 8.289235 8.742014 10.415484 8.629884 6.866071 48 H 7.054317 7.379546 8.512977 7.064503 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796656 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512033 4.146756 6.838807 4.231524 4.779850 22 C 6.655486 7.280580 1.367523 8.010894 8.550741 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900458 7.769713 1.475712 9.253983 9.142556 25 C 4.684214 4.172531 7.311527 5.295704 4.835372 26 C 9.124040 9.134250 2.510025 10.489319 10.501496 27 C 8.073577 7.529095 2.484006 9.380059 8.907229 28 C 10.313298 10.122986 3.780483 11.671273 11.503100 29 C 9.392345 8.694617 3.763632 10.680609 10.061102 30 C 10.434851 9.928080 4.269692 11.759585 11.305324 31 C 11.782576 11.147452 5.704860 13.092294 12.514234 32 H 2.751662 3.850941 4.310081 3.981705 4.821156 33 H 4.138221 4.472347 3.619470 5.461280 5.724321 34 H 2.923702 4.160188 4.698447 4.202707 5.157791 35 H 4.564612 3.834069 4.109976 5.586504 4.990253 36 H 3.376047 3.006295 5.356500 4.162988 3.855161 37 H 4.557571 4.631623 4.321694 5.525999 5.585393 38 H 3.997469 2.872514 4.912987 5.045492 4.186857 39 H 3.350781 1.082977 6.587298 3.865981 2.145394 40 H 2.151584 3.865424 8.647361 1.082440 3.409944 41 H 3.839248 2.163307 8.901992 3.399854 1.083114 42 H 3.413255 4.633353 7.090270 4.059844 5.146847 43 H 7.572762 8.317652 2.212348 8.917906 9.574972 44 H 5.568687 4.711568 8.037500 6.063696 5.265605 45 H 9.261987 9.535343 2.740330 10.627871 10.875429 46 H 7.296588 6.558268 2.673216 8.560911 7.928049 47 H 11.252680 11.158004 4.654811 12.618308 12.535834 48 H 9.717659 8.765324 4.630805 10.952080 10.099499 21 22 23 24 25 21 C 0.000000 22 C 6.887660 0.000000 23 C 4.793467 8.844205 0.000000 24 C 7.842676 2.537908 9.783347 0.000000 25 C 2.091263 7.715998 5.337626 8.015526 0.000000 26 C 8.968357 3.031608 11.090590 1.400527 9.218765 27 C 7.911486 3.763481 9.721500 1.400276 7.722515 28 C 9.998751 4.411699 12.189116 2.421695 10.037699 29 C 9.059220 4.946477 10.951838 2.422007 8.677698 30 C 10.040632 5.207962 12.127607 2.794165 9.793308 31 C 11.272597 6.619174 13.399299 4.229355 10.873848 32 H 4.832718 4.221127 4.846485 5.693969 5.970460 33 H 3.238989 3.841492 6.110582 4.617077 3.884518 34 H 2.644548 4.518952 5.146546 5.956950 4.136226 35 H 6.343381 4.880547 5.735460 4.918464 6.513520 36 H 6.019935 5.791781 4.337652 6.413281 6.495698 37 H 6.910567 4.657049 5.955719 5.393457 7.551914 38 H 3.704744 5.656219 5.087457 5.588552 3.184610 39 H 4.596152 7.261513 3.369174 7.389681 4.183262 40 H 4.721940 8.516108 2.161383 9.973621 6.026180 41 H 5.584361 9.420553 2.144243 9.811924 5.309301 42 H 1.080325 6.935346 4.875565 8.213266 3.150622 43 H 7.626668 1.079884 9.814448 2.942686 8.520575 44 H 3.135517 8.553131 5.900931 8.605646 1.080409 45 H 9.184094 2.744611 11.344264 2.162192 9.659273 46 H 7.221689 4.025469 8.807195 2.146568 6.913572 47 H 10.898912 5.074873 13.184652 3.404355 11.000259 48 H 9.326568 5.884769 11.093080 3.404982 8.707094 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803859 6.149267 8.073749 7.527734 8.391017 33 H 5.757254 4.827842 6.831830 6.066406 6.965069 34 H 7.023131 6.362147 8.230362 7.672214 8.516977 35 H 6.212276 4.762123 7.163619 5.942684 7.048663 36 H 7.669782 6.422925 8.738817 7.661591 8.736424 37 H 6.492528 5.654618 7.606960 6.901246 7.786397 38 H 6.948038 5.177578 7.789654 6.253884 7.489191 39 H 8.782718 6.971057 9.663703 8.043916 9.336457 40 H 11.150944 10.207263 12.381630 11.535070 12.558635 41 H 11.193666 9.449172 12.122515 10.524426 11.819339 42 H 9.270613 8.448098 10.383202 9.653452 10.557789 43 H 2.929509 4.299333 4.257943 5.300040 5.282922 44 H 9.812634 8.162097 10.524285 8.998171 10.153023 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279436 3.311502 0.000000 34 H 9.881270 2.593545 1.778255 0.000000 35 H 8.298010 3.058455 4.283615 4.731032 0.000000 36 H 10.024119 2.492618 4.743879 4.530639 1.775885 37 H 9.105297 2.474386 4.898078 4.856640 1.774421 38 H 8.656180 4.034877 2.572570 3.479095 3.481418 39 H 10.486861 4.306807 4.508516 4.617310 3.519988 40 H 13.918056 4.511799 6.141405 4.678096 6.462065 41 H 12.964694 5.797129 6.571478 6.157617 5.546162 42 H 11.837997 4.756417 3.632102 2.540626 6.742265 43 H 6.622844 5.156465 4.671871 5.293204 5.938649 44 H 11.138385 6.907503 4.774782 5.187891 7.120398 45 H 4.583639 6.828258 6.011992 7.076059 6.644557 46 H 4.597385 5.589711 4.282810 5.827162 3.960527 47 H 2.675785 8.947616 7.746428 9.088401 8.163703 48 H 2.675810 8.059887 6.517137 8.175269 6.187988 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979975 4.815645 0.000000 39 H 3.152195 4.691200 2.393734 0.000000 40 H 4.970883 6.179649 6.022946 4.948343 0.000000 41 H 4.520043 6.286690 4.733832 2.493973 4.298048 42 H 6.246016 7.042927 4.522103 5.254213 4.318625 43 H 6.830369 5.623668 6.644706 8.319349 9.355840 44 H 7.183408 8.308058 3.708464 4.557883 6.825088 45 H 7.949714 6.655199 7.500022 9.294447 11.201732 46 H 5.631400 5.100139 4.218985 5.944184 9.440419 47 H 9.706761 8.492930 8.835932 10.724547 13.291408 48 H 7.931988 7.348950 6.309252 8.009173 11.863822 41 42 43 44 45 41 H 0.000000 42 H 6.042071 0.000000 43 H 10.463758 7.606387 0.000000 44 H 5.539908 4.166540 9.360694 0.000000 45 H 11.637185 9.364445 2.295323 10.334868 0.000000 46 H 8.426028 7.827555 4.765937 7.323083 4.294904 47 H 13.175540 11.236762 4.714740 11.497097 2.454856 48 H 10.459990 10.014380 6.315970 8.904353 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833756 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9416629471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8995456734 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.33D-15 for 466. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2285 2029. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2083. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3121 594. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000598 -0.000003457 -0.000002319 2 9 0.000000408 -0.000002232 -0.000000397 3 9 -0.000000349 0.000002000 0.000000460 4 8 -0.000000347 0.000001767 0.000000557 5 7 0.000000352 -0.000001050 0.000003505 6 7 -0.000000278 -0.000000546 -0.000001507 7 7 -0.000000114 0.000000571 0.000004065 8 7 0.000000156 -0.000000602 0.000005517 9 7 -0.000000866 0.000001746 -0.000000310 10 6 -0.000000110 0.000000294 0.000000231 11 6 0.000000082 -0.000000568 -0.000001829 12 6 0.000000201 -0.000001348 0.000001508 13 6 -0.000000047 0.000000709 0.000000246 14 6 -0.000000309 0.000001190 -0.000002981 15 6 0.000000494 -0.000001042 -0.000002019 16 6 0.000000112 -0.000000573 -0.000000071 17 6 -0.000000360 0.000002393 0.000000543 18 6 0.000000170 -0.000001518 -0.000001874 19 6 -0.000000023 -0.000000152 -0.000000089 20 6 -0.000000498 0.000002858 0.000000654 21 6 0.000000404 -0.000001939 0.000004238 22 6 0.000000492 -0.000003226 -0.000001958 23 6 -0.000000224 0.000001544 0.000000513 24 6 0.000000099 -0.000000773 -0.000001574 25 6 0.000000103 0.000000737 0.000005430 26 6 0.000000293 -0.000001842 -0.000001944 27 6 -0.000000233 0.000000911 -0.000000763 28 6 0.000000190 -0.000001069 -0.000001714 29 6 -0.000000287 0.000001601 -0.000000615 30 6 -0.000000094 0.000000628 -0.000001045 31 6 0.000000331 0.000001534 -0.000001032 32 1 0.000000190 -0.000001350 -0.000002140 33 1 0.000000290 -0.000001549 0.000001583 34 1 0.000000492 -0.000002491 0.000001085 35 1 -0.000000424 0.000002170 -0.000002716 36 1 -0.000000376 0.000001741 -0.000003033 37 1 -0.000000212 0.000000706 -0.000004413 38 1 -0.000000238 0.000001693 0.000001919 39 1 -0.000000604 0.000003383 0.000000806 40 1 0.000000206 -0.000001167 -0.000000203 41 1 -0.000000716 0.000004212 0.000000928 42 1 0.000000576 -0.000002862 0.000003729 43 1 0.000000703 -0.000004336 -0.000002304 44 1 -0.000000145 0.000001646 0.000006529 45 1 0.000000468 -0.000003021 -0.000002610 46 1 -0.000000312 0.000001608 -0.000000467 47 1 0.000000261 -0.000001796 -0.000002111 48 1 -0.000000507 0.000002865 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006529 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000599 RMS 0.000000069 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 123 124 125 127 175 DE= 9.55D-12 DEPred=-1.43D-11 R=-6.70D-01 Trust test=-6.70D-01 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00298 0.00359 0.00481 0.00503 0.00567 Eigenvalues --- 0.00806 0.00990 0.01204 0.01490 0.01505 Eigenvalues --- 0.01711 0.01854 0.01920 0.02078 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02222 0.02227 0.02246 0.02254 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02478 Eigenvalues --- 0.02516 0.02604 0.02786 0.03677 0.03969 Eigenvalues --- 0.05021 0.05164 0.05313 0.05515 0.05619 Eigenvalues --- 0.05699 0.05989 0.06395 0.06539 0.06939 Eigenvalues --- 0.08126 0.08351 0.08431 0.09329 0.12299 Eigenvalues --- 0.14639 0.15149 0.15508 0.15903 0.15975 Eigenvalues --- 0.15993 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16041 0.16110 0.16177 0.16476 0.16834 Eigenvalues --- 0.17328 0.19510 0.21733 0.22124 0.22230 Eigenvalues --- 0.22864 0.23164 0.23280 0.24069 0.24095 Eigenvalues --- 0.24667 0.24792 0.24899 0.24989 0.25091 Eigenvalues --- 0.25596 0.25886 0.26359 0.26976 0.27719 Eigenvalues --- 0.28782 0.29493 0.30056 0.31493 0.31817 Eigenvalues --- 0.32722 0.33303 0.33736 0.34508 0.34525 Eigenvalues --- 0.34598 0.34694 0.34878 0.35005 0.35214 Eigenvalues --- 0.35476 0.35492 0.35579 0.35617 0.35670 Eigenvalues --- 0.35747 0.35795 0.36063 0.36073 0.36566 Eigenvalues --- 0.37093 0.40683 0.41672 0.42339 0.42693 Eigenvalues --- 0.42976 0.43727 0.44336 0.46089 0.46608 Eigenvalues --- 0.46749 0.46981 0.47636 0.47874 0.48014 Eigenvalues --- 0.48329 0.49297 0.50042 0.50541 0.52258 Eigenvalues --- 0.52562 0.53727 0.55695 0.56544 0.61366 Eigenvalues --- 0.63942 0.66838 1.32501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-5.05539102D-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= 2.97918840D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003268 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13064 D102 0.02405 -0.00000 0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11917 -0.00000 0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 -0.00000 -0.00000 3.13695 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 3.12347 0.00000 0.00000 0.00000 0.00000 3.12347 D112 -0.01142 0.00000 0.00000 0.00000 0.00000 -0.01142 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 3.14001 0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.578819D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701410 2.596214 2 9 0 -3.549698 -0.999445 1.766628 3 9 0 -6.991871 -0.956880 -1.398883 4 8 0 -0.814831 0.236338 -1.265756 5 7 0 -2.119059 2.019093 0.700594 6 7 0 1.555738 -1.052737 0.249912 7 7 0 -1.848854 2.725712 -0.421695 8 7 0 -3.658651 3.572107 0.623471 9 7 0 8.633011 0.990607 -1.670378 10 6 0 -1.514118 -0.222433 -0.134663 11 6 0 -0.878726 -1.580936 0.288765 12 6 0 -1.367052 0.817485 1.003902 13 6 0 -2.998751 -0.433055 -0.467700 14 6 0 -0.818894 -2.561905 -0.886637 15 6 0 0.489463 -1.408486 0.897814 16 6 0 -3.943046 -0.805915 0.487393 17 6 0 -3.470898 -0.247724 -1.767057 18 6 0 2.658965 -0.984285 1.074907 19 6 0 -5.286149 -0.988217 0.208252 20 6 0 -4.810063 -0.420027 -2.100278 21 6 0 -3.203646 2.529732 1.300466 22 6 0 2.417499 -1.300405 2.383296 23 6 0 -5.695411 -0.787369 -1.100593 24 6 0 3.954003 -0.573948 0.498516 25 6 0 -2.799195 3.644534 -0.422038 26 6 0 5.152194 -0.726452 1.207430 27 6 0 3.990402 -0.017013 -0.785724 28 6 0 6.357601 -0.323690 0.655665 29 6 0 5.190418 0.387249 -1.349050 30 6 0 6.379639 0.236289 -0.627170 31 6 0 7.625822 0.653177 -1.204235 32 1 0 -1.530256 -1.997720 1.061593 33 1 0 -0.312882 1.081548 1.107284 34 1 0 -1.734997 0.429370 1.952531 35 1 0 -0.160209 -2.178878 -1.666831 36 1 0 -1.815020 -2.714667 -1.308646 37 1 0 -0.436363 -3.527136 -0.546783 38 1 0 -1.012601 1.183167 -1.366208 39 1 0 -2.758061 0.032930 -2.532522 40 1 0 -5.983067 -1.274510 0.985437 41 1 0 -5.163971 -0.273725 -3.113431 42 1 0 -3.612973 2.120613 2.212702 43 1 0 3.102400 -1.307202 3.218171 44 1 0 -2.866857 4.390501 -1.200651 45 1 0 5.152723 -1.174072 2.194983 46 1 0 3.064103 0.097039 -1.336043 47 1 0 7.280622 -0.446556 1.210564 48 1 0 5.210065 0.820125 -2.342745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447601 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599950 4.266382 6.292640 0.000000 5 N 5.073690 3.506383 6.083463 2.957323 0.000000 6 N 2.560116 5.326232 8.705707 3.094925 4.810757 7 N 5.960660 4.643104 6.400547 2.824646 1.353460 8 N 7.159158 4.713572 5.975952 4.773243 2.188183 9 N 9.348065 12.813731 15.748122 9.486535 11.058313 10 C 3.851073 2.891754 5.669519 1.406714 2.467397 11 C 2.834504 3.107459 6.372452 2.392301 3.829913 12 C 3.663034 2.940566 6.368700 2.407079 1.449611 13 C 5.014756 2.369928 4.133583 2.419605 2.855135 14 C 3.920893 4.115628 6.398761 2.823812 5.019490 15 C 1.745063 4.151743 7.838949 3.014575 4.311795 16 C 5.234196 1.352264 3.588337 3.734375 3.369430 17 C 6.251243 3.613616 3.610499 2.745963 3.613202 18 C 2.534357 6.247095 9.962882 4.363013 5.655962 19 C 6.542505 2.333222 2.343790 4.864660 4.395085 20 C 7.399937 4.108187 2.353817 4.133899 4.586468 21 C 5.942774 3.576611 5.813226 4.189462 1.340495 22 C 1.715573 6.006521 10.146878 5.111274 5.867786 23 C 7.497610 3.587480 1.341089 4.989521 4.889867 24 C 3.981633 7.621987 11.115706 5.148883 6.606571 25 C 7.097807 5.188453 6.301251 4.033033 2.089245 26 C 4.705682 8.724112 12.422732 6.530620 7.788839 27 C 4.968924 8.020772 11.039458 4.835792 6.609114 28 C 6.079666 9.992270 13.521483 7.446427 8.794568 29 C 6.287192 9.381897 12.256318 6.007722 7.764819 30 C 6.759470 10.288296 13.446801 7.222755 8.784601 31 C 8.190514 11.681157 14.707383 8.451163 10.022814 32 H 2.775306 2.360460 6.080010 3.304453 4.075757 33 H 3.334591 3.904131 7.419229 2.568590 2.075250 34 H 3.345896 2.317155 6.386578 3.352811 2.059628 35 H 4.387941 4.966723 6.945263 2.534296 5.202379 36 H 4.787620 3.925354 5.467882 3.116192 5.151501 37 H 3.827585 4.629681 7.092741 3.850182 5.928581 38 H 5.212933 4.584246 6.350790 0.972465 2.488914 39 H 6.458360 4.491678 4.493329 2.328565 3.847883 40 H 6.948925 2.570449 2.608363 5.836198 5.085225 41 H 8.352752 5.191101 2.597613 4.752798 5.392151 42 H 5.822793 3.152419 5.825072 4.845593 2.128041 43 H 2.452463 6.815577 11.105593 6.150838 6.683267 44 H 8.043887 6.190519 6.756443 4.633802 3.130097 45 H 4.439358 8.714706 12.667052 7.041141 8.081356 46 H 4.898132 7.387232 10.111246 3.882070 5.891294 47 H 6.780327 10.858670 14.518047 8.493224 9.731058 48 H 7.108235 9.845366 12.366724 6.148177 8.025927 6 7 8 9 10 6 N 0.000000 7 N 5.130202 0.000000 8 N 6.979870 2.254800 0.000000 9 N 7.612526 10.697629 12.767570 0.000000 10 C 3.203329 2.980938 4.424062 10.334123 0.000000 11 C 2.491409 4.471366 5.864628 10.046104 1.558379 12 C 3.550906 2.430183 3.603346 10.352922 1.548996 13 C 4.652133 3.361872 4.203266 11.780115 1.536037 14 C 3.034503 5.407022 6.926093 10.127837 2.553808 15 C 1.297411 4.929545 6.487559 8.869533 2.546972 16 C 5.509442 4.205291 4.389360 12.885677 2.574315 17 C 5.475699 3.644495 4.510098 12.167474 2.548399 18 C 1.379280 6.026966 7.802357 6.864839 4.411134 19 C 6.842318 5.099519 4.859805 14.184075 3.864225 20 C 6.815213 4.634876 4.968067 13.523717 3.842647 21 C 6.048924 2.199934 1.323593 12.300458 3.533909 22 C 2.314152 6.502258 7.984858 7.766182 4.791634 23 C 7.380613 5.253441 5.111342 14.449551 4.328439 24 C 2.458194 6.738523 8.669365 5.389345 5.515870 25 C 6.440598 1.321886 1.355359 11.802415 4.085026 26 C 3.736013 7.974092 9.820876 4.831786 6.818721 27 C 2.841277 6.461576 8.565958 4.832362 5.546694 28 C 4.873811 8.820740 10.747259 3.509321 7.911942 29 C 4.223877 7.475275 9.609380 3.509806 6.840851 30 C 5.069603 8.599275 10.651716 2.595181 7.922397 31 C 6.470750 9.730224 11.798305 1.159990 9.243872 32 H 3.327939 4.961094 5.978711 10.940098 2.140779 33 H 2.963444 2.720342 4.198944 9.367639 2.164664 34 H 3.990550 3.305011 3.917096 10.997092 2.197729 35 H 2.808304 5.334499 7.110443 9.346997 2.829891 36 H 4.068553 5.512309 6.830489 11.091495 2.771283 37 H 3.275033 6.411621 7.883647 10.194410 3.500352 38 H 3.769281 1.992704 4.082578 9.652328 1.934924 39 H 5.246854 3.540243 4.826710 11.463723 2.713361 40 H 7.577847 5.922290 5.387358 15.027103 4.725780 41 H 7.554696 5.218435 5.569636 13.929740 4.711382 42 H 6.374816 3.227741 2.152807 12.896486 3.924944 43 H 3.356706 7.350369 8.732235 7.730814 5.807792 44 H 7.161865 2.101101 2.150378 12.001120 4.923961 45 H 4.091005 8.430741 10.130951 5.633760 7.125983 46 H 2.472327 5.646512 7.817366 5.650042 4.743994 47 H 5.836489 9.801779 11.668849 3.492022 8.899849 48 H 4.856294 7.559764 9.748127 3.492520 7.153824 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900491 3.870882 2.495284 0.000000 16 C 3.167044 3.088358 1.393887 3.838201 4.492068 17 C 3.566961 3.638551 1.394847 3.628181 4.912572 18 C 3.672774 4.411375 5.890097 4.293256 2.217667 19 C 4.447828 4.387817 2.448940 4.861239 5.831793 20 C 4.744538 4.798092 2.438510 4.689349 6.168515 21 C 4.829740 2.528403 3.456371 6.032847 5.413940 22 C 3.915464 4.550935 6.181928 4.770544 2.436321 23 C 5.075482 5.073376 2.792502 5.193763 6.529325 24 C 4.940980 5.523144 7.020983 5.352679 3.585935 25 C 5.612395 3.475132 4.082724 6.531258 6.171733 26 C 6.160038 6.702665 8.326466 6.588466 4.722508 27 C 5.225781 5.709769 7.008744 5.442057 4.126387 28 C 7.353891 7.816253 9.424183 7.674007 5.972475 29 C 6.587161 6.980107 8.277207 6.709930 5.511083 30 C 7.538242 7.937846 9.403597 7.727618 6.302779 31 C 8.918949 9.261460 10.705323 9.041618 7.719889 32 H 1.093373 2.820521 2.635031 2.149406 2.110281 33 H 2.842354 1.091646 3.462440 4.184080 2.624482 34 H 2.746388 1.088997 2.863278 4.224671 3.072192 35 H 2.167523 4.191357 3.541628 1.090540 2.755536 36 H 2.171109 4.245545 2.704471 1.092564 3.447495 37 H 2.163682 4.706011 4.018137 1.092475 2.726297 38 H 3.224457 2.424208 2.713720 3.780618 3.754818 39 H 3.754480 3.880300 2.130390 3.633521 4.938754 40 H 5.160770 5.067976 3.424295 5.641873 6.474510 41 H 5.625573 5.706117 3.422494 5.392039 7.024179 42 H 4.987896 2.864176 3.752738 6.272063 5.568973 43 H 4.950324 5.421556 7.181491 5.813800 3.495962 44 H 6.467541 4.458241 4.880707 7.254565 7.021160 45 H 6.338578 6.920436 8.607294 6.861681 4.845987 46 H 4.582739 5.062560 6.147618 4.727538 3.726324 47 H 8.289239 8.742012 10.415481 8.629896 6.866073 48 H 7.054312 7.379602 8.512985 7.064469 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630501 6.796654 0.000000 19 C 1.383863 2.783039 7.992242 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512029 4.146731 6.838816 4.231514 4.779823 22 C 6.655487 7.280576 1.367523 8.010897 8.550740 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900463 7.769710 1.475712 9.253987 9.142553 25 C 4.684224 4.172521 7.311519 5.295713 4.835363 26 C 9.124043 9.134246 2.510026 10.489322 10.501494 27 C 8.073586 7.529093 2.484006 9.380065 8.907225 28 C 10.313302 10.122981 3.780484 11.671276 11.503096 29 C 9.392355 8.694614 3.763632 10.680615 10.061096 30 C 10.434858 9.928076 4.269693 11.759589 11.305318 31 C 11.782583 11.147448 5.704861 13.092299 12.514227 32 H 2.751665 3.850953 4.310081 3.981710 4.821169 33 H 4.138221 4.472345 3.619474 5.461279 5.724318 34 H 2.923703 4.160185 4.698462 4.202706 5.157786 35 H 4.564599 3.834066 4.109979 5.586490 4.990247 36 H 3.376031 3.006306 5.356500 4.162973 3.855169 37 H 4.557564 4.631632 4.321692 5.525994 5.585403 38 H 3.997473 2.872516 4.912972 5.045497 4.186860 39 H 3.350781 1.082977 6.587294 3.865981 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413240 4.633323 7.090288 4.059823 5.146812 43 H 7.572763 8.317645 2.212349 8.917909 9.574969 44 H 5.568700 4.711561 8.037487 6.063710 5.265601 45 H 9.261988 9.535340 2.740331 10.627873 10.875428 46 H 7.296601 6.558267 2.673215 8.560919 7.928045 47 H 11.252682 11.157999 4.654811 12.618310 12.535830 48 H 9.717672 8.765320 4.630805 10.952086 10.099492 21 22 23 24 25 21 C 0.000000 22 C 6.887651 0.000000 23 C 4.793447 8.844207 0.000000 24 C 7.842697 2.537909 9.783347 0.000000 25 C 2.091263 7.715971 5.337627 8.015528 0.000000 26 C 8.968358 3.031606 11.090590 1.400527 9.218745 27 C 7.911538 3.763483 9.721500 1.400276 7.722553 28 C 9.998762 4.411699 12.189115 2.421695 10.037687 29 C 9.059276 4.946480 10.951837 2.422008 8.677740 30 C 10.040668 5.207964 12.127606 2.794166 9.793324 31 C 11.272638 6.619176 13.399297 4.229356 10.873869 32 H 4.832713 4.221128 4.846495 5.693969 5.970460 33 H 3.238993 3.841469 6.110580 4.617096 3.884517 34 H 2.644549 4.518949 5.146542 5.956973 4.136227 35 H 6.343372 4.880556 5.735449 4.918462 6.513515 36 H 6.019923 5.791787 4.337648 6.413279 6.495699 37 H 6.910560 4.657062 5.955721 5.393448 7.551913 38 H 3.704736 5.656192 5.087462 5.588543 3.184604 39 H 4.596125 7.261506 3.369174 7.389675 4.183243 40 H 4.721936 8.516114 2.161383 9.973627 6.026194 41 H 5.584329 9.420551 2.144243 9.811919 5.309286 42 H 1.080325 6.935349 4.875534 8.213296 3.150623 43 H 7.626655 1.079884 9.814449 2.942687 8.520541 44 H 3.135518 8.553099 5.900937 8.605641 1.080409 45 H 9.184075 2.744607 11.344265 2.162193 9.659232 46 H 7.221762 4.025473 8.807195 2.146568 6.913637 47 H 10.898910 5.074872 13.184651 3.404355 11.000232 48 H 9.326644 5.884772 11.093078 3.404982 8.707161 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149264 8.073751 7.527731 8.391016 33 H 5.757251 4.827895 6.831837 6.066460 6.965101 34 H 7.023140 6.362193 8.230377 7.672261 8.517010 35 H 6.212289 4.762098 7.163627 5.942659 7.048655 36 H 7.669792 6.422905 8.738823 7.661572 8.736417 37 H 6.492538 5.654582 7.606963 6.901210 7.786380 38 H 6.948018 5.177590 7.789639 6.253897 7.489190 39 H 8.782712 6.971051 9.663696 8.043909 9.336449 40 H 11.150950 10.207272 12.381636 11.535079 12.558643 41 H 11.193661 9.449163 12.122508 10.524415 11.819329 42 H 9.270626 8.448155 10.383224 9.653514 10.557834 43 H 2.929506 4.299338 4.257942 5.300046 5.282925 44 H 9.812606 8.162129 10.524264 8.998207 10.153031 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279471 3.311492 0.000000 34 H 9.881306 2.593540 1.778255 0.000000 35 H 8.298000 3.058455 4.283620 4.731035 0.000000 36 H 10.024110 2.492617 4.743879 4.530634 1.775885 37 H 9.105278 2.474387 4.898077 4.856641 1.774421 38 H 8.656182 4.034876 2.572567 3.479094 3.481420 39 H 10.486853 4.306821 4.508513 4.617306 3.519992 40 H 13.918064 4.511802 6.141405 4.678095 6.462049 41 H 12.964682 5.797144 6.571474 6.157611 5.546160 42 H 11.838047 4.756409 3.632108 2.540628 6.742254 43 H 6.622847 5.156466 4.671843 5.293197 5.938659 44 H 11.138398 6.907504 4.774780 5.187892 7.120393 45 H 4.583639 6.828263 6.011967 7.076051 6.644583 46 H 4.597385 5.589706 4.282888 5.827223 3.960480 47 H 2.675786 8.947618 7.746423 9.088407 8.163719 48 H 2.675810 8.059883 6.517207 8.175327 6.187950 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979987 4.815648 0.000000 39 H 3.152219 4.691216 2.393734 0.000000 40 H 4.970863 6.179640 6.022951 4.948343 0.000000 41 H 4.520058 6.286704 4.733835 2.493972 4.298048 42 H 6.245996 7.042918 4.522095 5.254184 4.318609 43 H 6.830377 5.623684 6.644674 8.319340 9.355847 44 H 7.183414 8.308058 3.708459 4.557866 6.825108 45 H 7.949735 6.655228 7.499992 9.294442 11.201737 46 H 5.631366 5.100082 4.219016 5.944179 9.440429 47 H 9.706774 8.492944 8.835910 10.724540 13.291412 48 H 7.931957 7.348899 6.309279 8.009166 11.863832 41 42 43 44 45 41 H 0.000000 42 H 6.042032 0.000000 43 H 10.463754 7.606387 0.000000 44 H 5.539897 4.166541 9.360653 0.000000 45 H 11.637184 9.364438 2.295313 10.334818 0.000000 46 H 8.426018 7.827630 4.765944 7.323143 4.294904 47 H 13.175534 11.236773 4.714736 11.497061 2.454856 48 H 10.459976 10.014459 6.315976 8.904417 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9419513102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8998340122 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 2487. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1513 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2487. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3338 2793. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000514 -0.000003464 -0.000002264 2 9 0.000000363 -0.000002278 -0.000000375 3 9 -0.000000332 0.000001994 0.000000450 4 8 -0.000000210 0.000001544 0.000000663 5 7 0.000000114 -0.000000753 0.000003044 6 7 0.000000303 -0.000000271 -0.000001722 7 7 0.000000059 0.000000570 0.000004186 8 7 0.000000332 -0.000000882 0.000005752 9 7 0.000000124 0.000002079 -0.000000769 10 6 0.000000043 0.000000092 0.000000119 11 6 -0.000000012 -0.000000228 -0.000001692 12 6 0.000000313 -0.000001283 0.000001498 13 6 -0.000000167 0.000000615 0.000000232 14 6 -0.000000227 0.000001126 -0.000003129 15 6 -0.000000108 -0.000001393 -0.000001696 16 6 0.000000092 -0.000000553 -0.000000026 17 6 -0.000000441 0.000002373 0.000000618 18 6 0.000000282 -0.000001519 -0.000001700 19 6 0.000000066 -0.000000170 0.000000122 20 6 -0.000000466 0.000002859 0.000000670 21 6 0.000000354 -0.000001415 0.000004104 22 6 0.000000534 -0.000003239 -0.000002305 23 6 -0.000000296 0.000001590 0.000000277 24 6 0.000000111 -0.000000819 -0.000001508 25 6 -0.000000059 0.000000491 0.000005625 26 6 0.000000239 -0.000001688 -0.000002072 27 6 -0.000000115 0.000000866 -0.000000859 28 6 0.000000115 -0.000001068 -0.000001807 29 6 -0.000000285 0.000001592 -0.000000507 30 6 -0.000000159 0.000000599 -0.000001008 31 6 -0.000000775 0.000001162 -0.000000522 32 1 0.000000200 -0.000001418 -0.000002172 33 1 0.000000292 -0.000001418 0.000001633 34 1 0.000000443 -0.000002602 0.000001068 35 1 -0.000000440 0.000002151 -0.000002701 36 1 -0.000000357 0.000001731 -0.000003036 37 1 -0.000000215 0.000000688 -0.000004418 38 1 -0.000000298 0.000001876 0.000001887 39 1 -0.000000536 0.000003359 0.000000778 40 1 0.000000191 -0.000001158 -0.000000181 41 1 -0.000000704 0.000004187 0.000000943 42 1 0.000000569 -0.000002822 0.000003726 43 1 0.000000710 -0.000004356 -0.000002308 44 1 -0.000000146 0.000001606 0.000006546 45 1 0.000000485 -0.000003093 -0.000002591 46 1 -0.000000280 0.000001664 -0.000000443 47 1 0.000000280 -0.000001850 -0.000002147 48 1 -0.000000501 0.000002930 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006546 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000540 RMS 0.000000062 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 123 124 125 127 176 DE= 8.64D-12 DEPred=-1.58D-11 R=-5.47D-01 Trust test=-5.47D-01 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00281 0.00340 0.00485 0.00503 0.00569 Eigenvalues --- 0.00811 0.00996 0.01204 0.01498 0.01506 Eigenvalues --- 0.01712 0.01855 0.01924 0.02078 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02228 0.02247 0.02254 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02477 Eigenvalues --- 0.02515 0.02610 0.02790 0.03679 0.03974 Eigenvalues --- 0.05024 0.05166 0.05308 0.05514 0.05619 Eigenvalues --- 0.05699 0.05992 0.06402 0.06538 0.06936 Eigenvalues --- 0.08129 0.08359 0.08431 0.09329 0.12303 Eigenvalues --- 0.14640 0.15148 0.15512 0.15904 0.15975 Eigenvalues --- 0.15993 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16042 0.16110 0.16175 0.16476 0.16824 Eigenvalues --- 0.17325 0.19512 0.21707 0.22118 0.22230 Eigenvalues --- 0.22865 0.23168 0.23279 0.24067 0.24095 Eigenvalues --- 0.24675 0.24802 0.24901 0.24990 0.25089 Eigenvalues --- 0.25596 0.25887 0.26360 0.26977 0.27725 Eigenvalues --- 0.28782 0.29494 0.30061 0.31498 0.31816 Eigenvalues --- 0.32722 0.33303 0.33736 0.34508 0.34525 Eigenvalues --- 0.34598 0.34695 0.34878 0.35008 0.35215 Eigenvalues --- 0.35476 0.35492 0.35579 0.35616 0.35670 Eigenvalues --- 0.35747 0.35795 0.36063 0.36073 0.36568 Eigenvalues --- 0.37097 0.40682 0.41678 0.42349 0.42697 Eigenvalues --- 0.42978 0.43725 0.44336 0.46089 0.46621 Eigenvalues --- 0.46746 0.46978 0.47637 0.47875 0.48019 Eigenvalues --- 0.48326 0.49296 0.50047 0.50534 0.52256 Eigenvalues --- 0.52565 0.53724 0.55700 0.56543 0.61368 Eigenvalues --- 0.63937 0.66751 1.32450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-4.04749971D-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= 2.81221624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003203 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 -0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91076 A14 1.92111 -0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96069 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 -0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 0.00000 0.00000 -0.00000 -0.00000 1.91847 A33 1.90018 -0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 -0.00000 0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18401 0.00000 0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A44 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A45 2.00376 -0.00000 0.00000 0.00000 0.00000 2.00376 A46 2.07385 -0.00000 0.00000 0.00000 0.00000 2.07385 A47 2.20548 0.00000 0.00000 -0.00000 -0.00000 2.20548 A48 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 A49 2.11168 0.00000 0.00000 -0.00000 -0.00000 2.11168 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06630 0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12003 -0.00000 0.00000 0.00000 0.00000 2.12003 A53 2.09686 -0.00000 0.00000 -0.00000 -0.00000 2.09686 A54 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21416 -0.00000 0.00000 -0.00000 -0.00000 2.21416 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11087 -0.00000 0.00000 0.00000 0.00000 2.11087 A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25126 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08399 -0.00000 0.00000 0.00000 0.00000 2.08399 A62 2.13095 -0.00000 0.00000 -0.00000 -0.00000 2.13095 A63 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00264 0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12366 -0.00000 0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 -0.00000 0.00000 -0.00000 -0.00000 2.15687 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A74 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A75 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A76 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A77 2.09560 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0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 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 0.000032 0.000004 NO Predicted change in Energy=-1.348833D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701442 2.596208 2 9 0 -3.549692 -0.999411 1.766640 3 9 0 -6.991878 -0.956885 -1.398857 4 8 0 -0.814834 0.236323 -1.265774 5 7 0 -2.119047 2.019098 0.700571 6 7 0 1.555735 -1.052733 0.249913 7 7 0 -1.848857 2.725704 -0.421730 8 7 0 -3.658630 3.572122 0.623459 9 7 0 8.633004 0.990644 -1.670352 10 6 0 -1.514116 -0.222436 -0.134673 11 6 0 -0.878728 -1.580938 0.288763 12 6 0 -1.367039 0.817491 1.003882 13 6 0 -2.998752 -0.433057 -0.467698 14 6 0 -0.818897 -2.561914 -0.886635 15 6 0 0.489460 -1.408492 0.897813 16 6 0 -3.943045 -0.805899 0.487404 17 6 0 -3.470904 -0.247746 -1.767056 18 6 0 2.658963 -0.984296 1.074908 19 6 0 -5.286149 -0.988200 0.208271 20 6 0 -4.810070 -0.420050 -2.100269 21 6 0 -3.203619 2.529752 1.300458 22 6 0 2.417500 -1.300436 2.383292 23 6 0 -5.695416 -0.787372 -1.100575 24 6 0 3.954000 -0.573949 0.498521 25 6 0 -2.799193 3.644531 -0.422066 26 6 0 5.152195 -0.726493 1.207418 27 6 0 3.990393 -0.016965 -0.785698 28 6 0 6.357601 -0.323722 0.655658 29 6 0 5.190408 0.387308 -1.349018 30 6 0 6.379633 0.236308 -0.627154 31 6 0 7.625815 0.653206 -1.204214 32 1 0 -1.530261 -1.997717 1.061592 33 1 0 -0.312868 1.081554 1.107255 34 1 0 -1.734978 0.429384 1.952517 35 1 0 -0.160208 -2.178893 -1.666828 36 1 0 -1.815023 -2.714673 -1.308647 37 1 0 -0.436372 -3.527145 -0.546775 38 1 0 -1.012608 1.183149 -1.366237 39 1 0 -2.758069 0.032893 -2.532528 40 1 0 -5.983065 -1.274479 0.985464 41 1 0 -5.163982 -0.273764 -3.113424 42 1 0 -3.612933 2.120646 2.212706 43 1 0 3.102403 -1.307245 3.218164 44 1 0 -2.866864 4.390490 -1.200686 45 1 0 5.152728 -1.174154 2.194953 46 1 0 3.064090 0.097118 -1.336005 47 1 0 7.280626 -0.446620 1.210543 48 1 0 5.210051 0.820224 -2.342697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599968 4.266383 6.292640 0.000000 5 N 5.073718 3.506372 6.083466 2.957326 0.000000 6 N 2.560116 5.326226 8.705705 3.094927 4.810745 7 N 5.960693 4.643090 6.400539 2.824647 1.353460 8 N 7.159181 4.713560 5.975969 4.773252 2.188183 9 N 9.348064 12.813715 15.748127 9.486534 11.058282 10 C 3.851086 2.891755 5.669519 1.406714 2.467398 11 C 2.834504 3.107465 6.372448 2.392301 3.829914 12 C 3.663059 2.940562 6.368703 2.407079 1.449612 13 C 5.014761 2.369928 4.133582 2.419605 2.855136 14 C 3.920881 4.115644 6.398764 2.823808 5.019491 15 C 1.745062 4.151742 7.838945 3.014583 4.311797 16 C 5.234197 1.352264 3.588337 3.734376 3.369424 17 C 6.251245 3.613616 3.610499 2.745963 3.613210 18 C 2.534357 6.247088 9.962881 4.363023 5.655960 19 C 6.542501 2.333222 2.343790 4.864661 4.395081 20 C 7.399936 4.108187 2.353817 4.133899 4.586476 21 C 5.942795 3.576602 5.813247 4.189470 1.340496 22 C 1.715573 6.006517 10.146875 5.111291 5.867804 23 C 7.497607 3.587481 1.341089 4.989521 4.889869 24 C 3.981632 7.621977 11.115706 5.148889 6.606559 25 C 7.097838 5.188437 6.301251 4.033039 2.089244 26 C 4.705682 8.724107 12.422731 6.530630 7.788846 27 C 4.968923 8.020755 11.039460 4.835787 6.609070 28 C 6.079666 9.992262 13.521484 7.446434 8.794566 29 C 6.287191 9.381879 12.256321 6.007717 7.764772 30 C 6.759469 10.288282 13.446804 7.222755 8.784575 31 C 8.190512 11.681142 14.707387 8.451163 10.022785 32 H 2.775304 2.360468 6.080000 3.304452 4.075759 33 H 3.334628 3.904130 7.419232 2.568590 2.075250 34 H 3.345913 2.317151 6.386583 3.352810 2.059629 35 H 4.387930 4.966737 6.945273 2.534294 5.202381 36 H 4.787612 3.925377 5.467886 3.116182 5.151502 37 H 3.827565 4.629696 7.092738 3.850180 5.928582 38 H 5.212961 4.584243 6.350785 0.972465 2.488918 39 H 6.458363 4.491678 4.493329 2.328564 3.847895 40 H 6.948920 2.570449 2.608363 5.836198 5.085219 41 H 8.352750 5.191101 2.597613 4.752798 5.392162 42 H 5.822806 3.152416 5.825105 4.845602 2.128041 43 H 2.452463 6.815574 11.105590 6.150858 6.683291 44 H 8.043920 6.190502 6.756436 4.633807 3.130097 45 H 4.439358 8.714705 12.667048 7.041156 8.081383 46 H 4.898131 7.387211 10.111249 3.882056 5.891227 47 H 6.780328 10.858665 14.518048 8.493235 9.731069 48 H 7.108233 9.845344 12.366730 6.148166 8.025861 6 7 8 9 10 6 N 0.000000 7 N 5.130198 0.000000 8 N 6.979858 2.254800 0.000000 9 N 7.612526 10.697611 12.767531 0.000000 10 C 3.203324 2.980936 4.424068 10.334114 0.000000 11 C 2.491409 4.471366 5.864632 10.046105 1.558378 12 C 3.550889 2.430184 3.603346 10.352892 1.548996 13 C 4.652130 3.361866 4.203275 11.780112 1.536037 14 C 3.034509 5.407019 6.926100 10.127849 2.553808 15 C 1.297412 4.929553 6.487561 8.869533 2.546974 16 C 5.509438 4.205279 4.389359 12.885670 2.574316 17 C 5.475698 3.644495 4.510122 12.167479 2.548398 18 C 1.379280 6.026977 7.802354 6.864838 4.411134 19 C 6.842315 5.099506 4.859809 14.184071 3.864225 20 C 6.815212 4.634873 4.968093 13.523725 3.842647 21 C 6.048909 2.199934 1.323592 12.300415 3.533916 22 C 2.314152 6.502288 7.984873 7.766181 4.791642 23 C 7.380611 5.253432 5.111358 14.449553 4.328439 24 C 2.458194 6.738524 8.669351 5.389345 5.515867 25 C 6.440593 1.321886 1.355359 11.802392 4.085028 26 C 3.736010 7.974115 9.820882 4.831786 6.818723 27 C 2.841279 6.461543 8.565910 4.832362 5.546681 28 C 4.873809 8.820755 10.747257 3.509321 7.911942 29 C 4.223879 7.475239 9.609327 3.509806 6.840838 30 C 5.069603 8.599264 10.651686 2.595181 7.922390 31 C 6.470750 9.730208 11.798270 1.159990 9.243864 32 H 3.327940 4.961094 5.978714 10.940100 2.140779 33 H 2.963426 2.720346 4.198942 9.367603 2.164664 34 H 3.990529 3.305011 3.917095 10.997056 2.197728 35 H 2.808308 5.334498 7.110453 9.347008 2.829892 36 H 4.068557 5.512301 6.830498 11.091505 2.771282 37 H 3.275044 6.411619 7.883653 10.194431 3.500351 38 H 3.769283 1.992706 4.082586 9.652325 1.934924 39 H 5.246853 3.540250 4.826739 11.463733 2.713360 40 H 7.577843 5.922275 5.387355 15.027096 4.725781 41 H 7.554696 5.218437 5.569670 13.929753 4.711382 42 H 6.374795 3.227741 2.152807 12.896434 3.924953 43 H 3.356705 7.350407 8.732255 7.730811 5.807803 44 H 7.161864 2.101101 2.150378 12.001104 4.923961 45 H 4.091000 8.430783 10.130980 5.633760 7.125990 46 H 2.472333 5.646450 7.817295 5.650043 4.743973 47 H 5.836486 9.801807 11.668859 3.492021 8.899852 48 H 4.856297 7.559705 9.748052 3.492520 7.153805 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910869 3.075599 0.000000 15 C 1.507521 2.900490 3.870881 2.495282 0.000000 16 C 3.167046 3.088357 1.393887 3.838212 4.492066 17 C 3.566955 3.638555 1.394847 3.628175 4.912570 18 C 3.672774 4.411369 5.890097 4.293255 2.217667 19 C 4.447828 4.387817 2.448940 4.861248 5.831790 20 C 4.744532 4.798097 2.438510 4.689344 6.168512 21 C 4.829743 2.528403 3.456383 6.032855 5.413939 22 C 3.915464 4.550948 6.181932 4.770536 2.436321 23 C 5.075479 5.073379 2.792502 5.193766 6.529321 24 C 4.940980 5.523129 7.020982 5.352682 3.585935 25 C 5.612396 3.475133 4.082723 6.531260 6.171739 26 C 6.160035 6.702665 8.326467 6.588457 4.722507 27 C 5.225784 5.709728 7.008738 5.442079 4.126389 28 C 7.353888 7.816246 9.424184 7.674002 5.972474 29 C 6.587164 6.980065 8.277201 6.709952 5.511085 30 C 7.538242 7.937820 9.403594 7.727627 6.302779 31 C 8.918949 9.261432 10.705319 9.041628 7.719889 32 H 1.093373 2.820527 2.635025 2.149406 2.110281 33 H 2.842356 1.091646 3.462441 4.184079 2.624486 34 H 2.746386 1.088997 2.863279 4.224672 3.072185 35 H 2.167523 4.191355 3.541636 1.090540 2.755534 36 H 2.171110 4.245546 2.704474 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224458 2.424210 2.713717 3.780614 3.754828 39 H 3.754471 3.880304 2.130390 3.633507 4.938752 40 H 5.160772 5.067975 3.424295 5.641886 6.474506 41 H 5.625565 5.706122 3.422494 5.392030 7.024176 42 H 4.987901 2.864176 3.752757 6.272074 5.568967 43 H 4.950324 5.421574 7.181496 5.813791 3.495962 44 H 6.467542 4.458241 4.880704 7.254565 7.021168 45 H 6.338572 6.920452 8.607297 6.861659 4.845983 46 H 4.582746 5.062500 6.147609 4.727576 3.726328 47 H 8.289235 8.742014 10.415484 8.629885 6.866071 48 H 7.054317 7.379547 8.512977 7.064502 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796656 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512033 4.146755 6.838807 4.231524 4.779850 22 C 6.655486 7.280580 1.367523 8.010894 8.550741 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900458 7.769713 1.475712 9.253983 9.142555 25 C 4.684214 4.172531 7.311527 5.295704 4.835372 26 C 9.124040 9.134250 2.510025 10.489319 10.501496 27 C 8.073577 7.529095 2.484006 9.380059 8.907229 28 C 10.313298 10.122985 3.780483 11.671273 11.503100 29 C 9.392345 8.694617 3.763632 10.680609 10.061102 30 C 10.434851 9.928080 4.269692 11.759585 11.305323 31 C 11.782576 11.147452 5.704860 13.092294 12.514234 32 H 2.751663 3.850941 4.310081 3.981705 4.821156 33 H 4.138221 4.472347 3.619470 5.461280 5.724321 34 H 2.923702 4.160188 4.698447 4.202707 5.157791 35 H 4.564612 3.834069 4.109976 5.586503 4.990252 36 H 3.376047 3.006295 5.356500 4.162987 3.855161 37 H 4.557571 4.631623 4.321694 5.525999 5.585393 38 H 3.997469 2.872514 4.912987 5.045492 4.186857 39 H 3.350781 1.082977 6.587298 3.865981 2.145394 40 H 2.151584 3.865424 8.647361 1.082440 3.409944 41 H 3.839248 2.163307 8.901992 3.399854 1.083114 42 H 3.413254 4.633353 7.090270 4.059844 5.146846 43 H 7.572762 8.317651 2.212348 8.917906 9.574972 44 H 5.568687 4.711568 8.037500 6.063696 5.265605 45 H 9.261987 9.535343 2.740330 10.627871 10.875429 46 H 7.296588 6.558268 2.673216 8.560911 7.928049 47 H 11.252680 11.158004 4.654811 12.618308 12.535834 48 H 9.717659 8.765323 4.630805 10.952080 10.099499 21 22 23 24 25 21 C 0.000000 22 C 6.887660 0.000000 23 C 4.793467 8.844205 0.000000 24 C 7.842677 2.537908 9.783347 0.000000 25 C 2.091263 7.715997 5.337626 8.015526 0.000000 26 C 8.968357 3.031608 11.090590 1.400527 9.218765 27 C 7.911487 3.763481 9.721500 1.400276 7.722516 28 C 9.998751 4.411699 12.189116 2.421695 10.037699 29 C 9.059221 4.946477 10.951838 2.422007 8.677699 30 C 10.040633 5.207962 12.127607 2.794165 9.793308 31 C 11.272598 6.619174 13.399299 4.229355 10.873848 32 H 4.832718 4.221127 4.846485 5.693969 5.970460 33 H 3.238989 3.841492 6.110582 4.617078 3.884518 34 H 2.644548 4.518951 5.146545 5.956950 4.136226 35 H 6.343381 4.880547 5.735460 4.918464 6.513520 36 H 6.019935 5.791781 4.337652 6.413281 6.495698 37 H 6.910566 4.657049 5.955719 5.393457 7.551914 38 H 3.704744 5.656218 5.087457 5.588552 3.184610 39 H 4.596151 7.261513 3.369174 7.389680 4.183261 40 H 4.721940 8.516108 2.161383 9.973621 6.026180 41 H 5.584360 9.420553 2.144243 9.811924 5.309301 42 H 1.080325 6.935346 4.875565 8.213266 3.150622 43 H 7.626668 1.079884 9.814448 2.942686 8.520575 44 H 3.135517 8.553130 5.900931 8.605646 1.080409 45 H 9.184094 2.744611 11.344264 2.162192 9.659272 46 H 7.221691 4.025469 8.807195 2.146568 6.913574 47 H 10.898912 5.074873 13.184652 3.404355 11.000258 48 H 9.326570 5.884769 11.093080 3.404982 8.707095 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803859 6.149267 8.073749 7.527734 8.391017 33 H 5.757254 4.827843 6.831830 6.066407 6.965069 34 H 7.023132 6.362148 8.230362 7.672214 8.516977 35 H 6.212276 4.762123 7.163620 5.942683 7.048662 36 H 7.669782 6.422924 8.738818 7.661591 8.736424 37 H 6.492528 5.654618 7.606960 6.901246 7.786396 38 H 6.948037 5.177578 7.789654 6.253884 7.489191 39 H 8.782718 6.971057 9.663703 8.043916 9.336457 40 H 11.150944 10.207263 12.381630 11.535070 12.558635 41 H 11.193666 9.449171 12.122515 10.524426 11.819339 42 H 9.270613 8.448099 10.383203 9.653453 10.557789 43 H 2.929509 4.299333 4.257943 5.300040 5.282922 44 H 9.812634 8.162098 10.524285 8.998172 10.153023 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279436 3.311501 0.000000 34 H 9.881271 2.593545 1.778255 0.000000 35 H 8.298010 3.058455 4.283615 4.731032 0.000000 36 H 10.024118 2.492618 4.743879 4.530638 1.775885 37 H 9.105297 2.474386 4.898078 4.856640 1.774421 38 H 8.656180 4.034877 2.572570 3.479095 3.481418 39 H 10.486861 4.306807 4.508516 4.617310 3.519988 40 H 13.918056 4.511799 6.141405 4.678096 6.462065 41 H 12.964694 5.797129 6.571478 6.157617 5.546162 42 H 11.837998 4.756417 3.632102 2.540626 6.742264 43 H 6.622844 5.156465 4.671871 5.293203 5.938649 44 H 11.138385 6.907503 4.774782 5.187891 7.120398 45 H 4.583639 6.828258 6.011991 7.076058 6.644557 46 H 4.597385 5.589711 4.282811 5.827163 3.960527 47 H 2.675785 8.947616 7.746428 9.088401 8.163703 48 H 2.675810 8.059887 6.517138 8.175270 6.187987 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979975 4.815645 0.000000 39 H 3.152196 4.691200 2.393734 0.000000 40 H 4.970883 6.179649 6.022946 4.948343 0.000000 41 H 4.520043 6.286691 4.733832 2.493973 4.298048 42 H 6.246015 7.042926 4.522103 5.254213 4.318625 43 H 6.830369 5.623669 6.644706 8.319349 9.355841 44 H 7.183409 8.308058 3.708464 4.557883 6.825089 45 H 7.949715 6.655199 7.500021 9.294447 11.201733 46 H 5.631400 5.100138 4.218986 5.944184 9.440419 47 H 9.706762 8.492931 8.835931 10.724547 13.291408 48 H 7.931987 7.348949 6.309253 8.009173 11.863822 41 42 43 44 45 41 H 0.000000 42 H 6.042070 0.000000 43 H 10.463758 7.606387 0.000000 44 H 5.539908 4.166540 9.360693 0.000000 45 H 11.637185 9.364445 2.295323 10.334867 0.000000 46 H 8.426028 7.827557 4.765937 7.323084 4.294904 47 H 13.175540 11.236762 4.714739 11.497096 2.454856 48 H 10.459990 10.014381 6.315970 8.904354 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833756 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9416752770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8995580026 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 2036. Iteration 1 A*A^-1 deviation from orthogonality is 4.39D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 3447 3026. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000599 -0.000003470 -0.000002321 2 9 0.000000406 -0.000002233 -0.000000397 3 9 -0.000000349 0.000002001 0.000000460 4 8 -0.000000342 0.000001766 0.000000560 5 7 0.000000337 -0.000001039 0.000003487 6 7 -0.000000265 -0.000000555 -0.000001514 7 7 -0.000000090 0.000000583 0.000004070 8 7 0.000000168 -0.000000603 0.000005534 9 7 -0.000000843 0.000001754 -0.000000321 10 6 -0.000000107 0.000000288 0.000000229 11 6 0.000000081 -0.000000566 -0.000001824 12 6 0.000000202 -0.000001346 0.000001505 13 6 -0.000000052 0.000000709 0.000000245 14 6 -0.000000307 0.000001187 -0.000002983 15 6 0.000000479 -0.000001029 -0.000002012 16 6 0.000000112 -0.000000571 -0.000000070 17 6 -0.000000363 0.000002393 0.000000544 18 6 0.000000171 -0.000001515 -0.000001871 19 6 -0.000000022 -0.000000152 -0.000000085 20 6 -0.000000497 0.000002859 0.000000654 21 6 0.000000399 -0.000001928 0.000004239 22 6 0.000000493 -0.000003219 -0.000001961 23 6 -0.000000224 0.000001544 0.000000509 24 6 0.000000099 -0.000000775 -0.000001573 25 6 0.000000088 0.000000710 0.000005426 26 6 0.000000293 -0.000001839 -0.000001946 27 6 -0.000000232 0.000000910 -0.000000765 28 6 0.000000190 -0.000001068 -0.000001717 29 6 -0.000000285 0.000001601 -0.000000612 30 6 -0.000000094 0.000000627 -0.000001045 31 6 0.000000304 0.000001525 -0.000001019 32 1 0.000000189 -0.000001353 -0.000002141 33 1 0.000000289 -0.000001544 0.000001584 34 1 0.000000491 -0.000002493 0.000001084 35 1 -0.000000424 0.000002170 -0.000002716 36 1 -0.000000374 0.000001741 -0.000003033 37 1 -0.000000212 0.000000706 -0.000004414 38 1 -0.000000238 0.000001698 0.000001918 39 1 -0.000000604 0.000003381 0.000000805 40 1 0.000000206 -0.000001167 -0.000000202 41 1 -0.000000716 0.000004212 0.000000928 42 1 0.000000574 -0.000002861 0.000003728 43 1 0.000000703 -0.000004336 -0.000002305 44 1 -0.000000143 0.000001645 0.000006530 45 1 0.000000468 -0.000003022 -0.000002611 46 1 -0.000000311 0.000001608 -0.000000466 47 1 0.000000261 -0.000001797 -0.000002112 48 1 -0.000000506 0.000002865 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006530 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000573 RMS 0.000000066 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 123 124 125 127 177 DE= -2.18D-11 DEPred=-1.35D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00298 0.00359 0.00480 0.00503 0.00567 Eigenvalues --- 0.00807 0.00990 0.01204 0.01490 0.01505 Eigenvalues --- 0.01711 0.01854 0.01920 0.02078 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02227 0.02246 0.02254 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02478 Eigenvalues --- 0.02516 0.02604 0.02786 0.03679 0.03969 Eigenvalues --- 0.05021 0.05164 0.05314 0.05515 0.05619 Eigenvalues --- 0.05699 0.05989 0.06395 0.06539 0.06940 Eigenvalues --- 0.08130 0.08354 0.08431 0.09329 0.12299 Eigenvalues --- 0.14640 0.15148 0.15508 0.15903 0.15975 Eigenvalues --- 0.15993 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16041 0.16110 0.16176 0.16476 0.16824 Eigenvalues --- 0.17327 0.19514 0.21725 0.22123 0.22229 Eigenvalues --- 0.22865 0.23164 0.23280 0.24069 0.24095 Eigenvalues --- 0.24665 0.24796 0.24900 0.24991 0.25092 Eigenvalues --- 0.25600 0.25886 0.26361 0.26976 0.27730 Eigenvalues --- 0.28782 0.29496 0.30058 0.31501 0.31816 Eigenvalues --- 0.32722 0.33303 0.33735 0.34508 0.34525 Eigenvalues --- 0.34598 0.34694 0.34878 0.35005 0.35215 Eigenvalues --- 0.35477 0.35492 0.35579 0.35617 0.35670 Eigenvalues --- 0.35748 0.35795 0.36063 0.36073 0.36565 Eigenvalues --- 0.37094 0.40683 0.41675 0.42337 0.42693 Eigenvalues --- 0.42977 0.43728 0.44337 0.46089 0.46610 Eigenvalues --- 0.46749 0.46981 0.47636 0.47875 0.48015 Eigenvalues --- 0.48332 0.49298 0.50043 0.50543 0.52258 Eigenvalues --- 0.52563 0.53726 0.55696 0.56545 0.61368 Eigenvalues --- 0.63942 0.66848 1.32513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-4.69636596D-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= 2.97708443D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003189 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.488800D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701410 2.596214 2 9 0 -3.549698 -0.999444 1.766628 3 9 0 -6.991871 -0.956881 -1.398883 4 8 0 -0.814831 0.236338 -1.265757 5 7 0 -2.119059 2.019093 0.700594 6 7 0 1.555738 -1.052737 0.249912 7 7 0 -1.848854 2.725712 -0.421695 8 7 0 -3.658651 3.572107 0.623471 9 7 0 8.633011 0.990607 -1.670377 10 6 0 -1.514118 -0.222433 -0.134663 11 6 0 -0.878726 -1.580936 0.288765 12 6 0 -1.367052 0.817485 1.003902 13 6 0 -2.998751 -0.433055 -0.467700 14 6 0 -0.818893 -2.561905 -0.886637 15 6 0 0.489463 -1.408486 0.897814 16 6 0 -3.943046 -0.805915 0.487393 17 6 0 -3.470898 -0.247724 -1.767057 18 6 0 2.658965 -0.984285 1.074907 19 6 0 -5.286149 -0.988217 0.208252 20 6 0 -4.810063 -0.420027 -2.100278 21 6 0 -3.203646 2.529732 1.300466 22 6 0 2.417499 -1.300405 2.383296 23 6 0 -5.695411 -0.787369 -1.100593 24 6 0 3.954003 -0.573948 0.498516 25 6 0 -2.799195 3.644534 -0.422038 26 6 0 5.152194 -0.726453 1.207429 27 6 0 3.990402 -0.017013 -0.785724 28 6 0 6.357601 -0.323691 0.655665 29 6 0 5.190418 0.387249 -1.349049 30 6 0 6.379639 0.236289 -0.627169 31 6 0 7.625822 0.653177 -1.204235 32 1 0 -1.530256 -1.997720 1.061593 33 1 0 -0.312882 1.081548 1.107284 34 1 0 -1.734997 0.429370 1.952531 35 1 0 -0.160209 -2.178878 -1.666831 36 1 0 -1.815020 -2.714667 -1.308646 37 1 0 -0.436362 -3.527136 -0.546783 38 1 0 -1.012601 1.183167 -1.366209 39 1 0 -2.758061 0.032929 -2.532522 40 1 0 -5.983067 -1.274510 0.985437 41 1 0 -5.163971 -0.273725 -3.113431 42 1 0 -3.612973 2.120613 2.212702 43 1 0 3.102400 -1.307202 3.218170 44 1 0 -2.866857 4.390501 -1.200651 45 1 0 5.152723 -1.174073 2.194983 46 1 0 3.064103 0.097040 -1.336043 47 1 0 7.280622 -0.446557 1.210564 48 1 0 5.210065 0.820126 -2.342745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447601 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599950 4.266382 6.292640 0.000000 5 N 5.073690 3.506383 6.083463 2.957323 0.000000 6 N 2.560116 5.326232 8.705707 3.094925 4.810757 7 N 5.960660 4.643104 6.400547 2.824646 1.353460 8 N 7.159158 4.713572 5.975952 4.773243 2.188183 9 N 9.348065 12.813731 15.748122 9.486535 11.058313 10 C 3.851074 2.891754 5.669519 1.406714 2.467397 11 C 2.834504 3.107459 6.372452 2.392301 3.829913 12 C 3.663034 2.940566 6.368700 2.407079 1.449611 13 C 5.014756 2.369928 4.133583 2.419605 2.855135 14 C 3.920892 4.115628 6.398761 2.823812 5.019490 15 C 1.745063 4.151743 7.838949 3.014575 4.311795 16 C 5.234196 1.352264 3.588337 3.734375 3.369430 17 C 6.251243 3.613616 3.610499 2.745963 3.613202 18 C 2.534357 6.247095 9.962882 4.363013 5.655962 19 C 6.542505 2.333222 2.343790 4.864661 4.395085 20 C 7.399937 4.108187 2.353817 4.133899 4.586468 21 C 5.942774 3.576611 5.813226 4.189462 1.340495 22 C 1.715573 6.006521 10.146878 5.111274 5.867786 23 C 7.497610 3.587480 1.341089 4.989521 4.889867 24 C 3.981633 7.621987 11.115706 5.148883 6.606571 25 C 7.097808 5.188453 6.301251 4.033033 2.089245 26 C 4.705682 8.724112 12.422732 6.530620 7.788839 27 C 4.968924 8.020772 11.039458 4.835792 6.609114 28 C 6.079666 9.992270 13.521483 7.446427 8.794568 29 C 6.287192 9.381897 12.256318 6.007722 7.764819 30 C 6.759470 10.288296 13.446801 7.222755 8.784601 31 C 8.190514 11.681157 14.707383 8.451163 10.022814 32 H 2.775306 2.360460 6.080010 3.304453 4.075757 33 H 3.334591 3.904131 7.419229 2.568590 2.075250 34 H 3.345896 2.317155 6.386578 3.352811 2.059628 35 H 4.387941 4.966723 6.945263 2.534296 5.202379 36 H 4.787620 3.925354 5.467882 3.116191 5.151501 37 H 3.827585 4.629682 7.092741 3.850182 5.928581 38 H 5.212934 4.584246 6.350790 0.972465 2.488914 39 H 6.458360 4.491678 4.493329 2.328565 3.847883 40 H 6.948925 2.570449 2.608363 5.836198 5.085225 41 H 8.352752 5.191101 2.597613 4.752798 5.392151 42 H 5.822793 3.152419 5.825072 4.845593 2.128041 43 H 2.452463 6.815577 11.105593 6.150838 6.683267 44 H 8.043887 6.190519 6.756443 4.633802 3.130097 45 H 4.439358 8.714706 12.667052 7.041141 8.081356 46 H 4.898132 7.387232 10.111246 3.882070 5.891294 47 H 6.780327 10.858670 14.518047 8.493225 9.731059 48 H 7.108235 9.845366 12.366725 6.148177 8.025927 6 7 8 9 10 6 N 0.000000 7 N 5.130202 0.000000 8 N 6.979870 2.254800 0.000000 9 N 7.612526 10.697630 12.767570 0.000000 10 C 3.203329 2.980938 4.424062 10.334123 0.000000 11 C 2.491409 4.471366 5.864628 10.046104 1.558379 12 C 3.550906 2.430183 3.603346 10.352922 1.548996 13 C 4.652133 3.361872 4.203266 11.780115 1.536037 14 C 3.034503 5.407022 6.926093 10.127837 2.553808 15 C 1.297411 4.929546 6.487559 8.869533 2.546972 16 C 5.509442 4.205291 4.389360 12.885677 2.574315 17 C 5.475699 3.644495 4.510098 12.167474 2.548399 18 C 1.379280 6.026967 7.802357 6.864839 4.411134 19 C 6.842318 5.099519 4.859806 14.184075 3.864225 20 C 6.815213 4.634876 4.968067 13.523717 3.842647 21 C 6.048924 2.199934 1.323593 12.300458 3.533909 22 C 2.314152 6.502258 7.984858 7.766182 4.791634 23 C 7.380613 5.253441 5.111342 14.449551 4.328439 24 C 2.458194 6.738523 8.669365 5.389345 5.515870 25 C 6.440599 1.321886 1.355359 11.802416 4.085026 26 C 3.736013 7.974093 9.820876 4.831786 6.818721 27 C 2.841277 6.461576 8.565958 4.832362 5.546694 28 C 4.873811 8.820741 10.747260 3.509321 7.911942 29 C 4.223877 7.475276 9.609380 3.509806 6.840851 30 C 5.069603 8.599276 10.651716 2.595181 7.922397 31 C 6.470750 9.730224 11.798305 1.159990 9.243873 32 H 3.327939 4.961094 5.978711 10.940098 2.140779 33 H 2.963444 2.720342 4.198944 9.367640 2.164664 34 H 3.990550 3.305011 3.917096 10.997092 2.197729 35 H 2.808304 5.334499 7.110443 9.346997 2.829891 36 H 4.068553 5.512309 6.830489 11.091495 2.771283 37 H 3.275033 6.411621 7.883647 10.194410 3.500352 38 H 3.769281 1.992704 4.082578 9.652328 1.934924 39 H 5.246854 3.540243 4.826710 11.463724 2.713361 40 H 7.577847 5.922290 5.387358 15.027103 4.725780 41 H 7.554696 5.218435 5.569637 13.929740 4.711382 42 H 6.374816 3.227741 2.152807 12.896486 3.924944 43 H 3.356706 7.350369 8.732235 7.730814 5.807792 44 H 7.161866 2.101101 2.150378 12.001120 4.923961 45 H 4.091005 8.430741 10.130952 5.633760 7.125983 46 H 2.472327 5.646512 7.817366 5.650042 4.743994 47 H 5.836489 9.801780 11.668849 3.492022 8.899849 48 H 4.856294 7.559764 9.748127 3.492520 7.153824 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900491 3.870882 2.495284 0.000000 16 C 3.167044 3.088358 1.393887 3.838201 4.492068 17 C 3.566961 3.638551 1.394847 3.628181 4.912572 18 C 3.672774 4.411375 5.890097 4.293256 2.217667 19 C 4.447828 4.387817 2.448940 4.861239 5.831793 20 C 4.744538 4.798093 2.438510 4.689349 6.168515 21 C 4.829740 2.528403 3.456371 6.032847 5.413940 22 C 3.915464 4.550935 6.181928 4.770544 2.436321 23 C 5.075482 5.073376 2.792502 5.193763 6.529325 24 C 4.940980 5.523144 7.020983 5.352678 3.585935 25 C 5.612395 3.475132 4.082724 6.531258 6.171733 26 C 6.160038 6.702666 8.326466 6.588466 4.722508 27 C 5.225781 5.709769 7.008744 5.442057 4.126387 28 C 7.353891 7.816253 9.424183 7.674007 5.972475 29 C 6.587161 6.980107 8.277207 6.709930 5.511083 30 C 7.538242 7.937846 9.403597 7.727618 6.302779 31 C 8.918949 9.261460 10.705323 9.041617 7.719889 32 H 1.093373 2.820522 2.635031 2.149406 2.110281 33 H 2.842354 1.091646 3.462440 4.184080 2.624482 34 H 2.746388 1.088997 2.863278 4.224671 3.072192 35 H 2.167523 4.191357 3.541629 1.090540 2.755536 36 H 2.171109 4.245545 2.704471 1.092564 3.447495 37 H 2.163682 4.706011 4.018137 1.092475 2.726297 38 H 3.224457 2.424208 2.713720 3.780618 3.754818 39 H 3.754480 3.880300 2.130390 3.633521 4.938754 40 H 5.160770 5.067976 3.424295 5.641874 6.474510 41 H 5.625573 5.706117 3.422494 5.392039 7.024179 42 H 4.987896 2.864176 3.752738 6.272063 5.568973 43 H 4.950324 5.421557 7.181491 5.813800 3.495962 44 H 6.467541 4.458241 4.880707 7.254565 7.021160 45 H 6.338578 6.920436 8.607294 6.861681 4.845987 46 H 4.582739 5.062560 6.147618 4.727538 3.726324 47 H 8.289239 8.742012 10.415481 8.629896 6.866073 48 H 7.054312 7.379602 8.512985 7.064469 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630501 6.796654 0.000000 19 C 1.383863 2.783039 7.992243 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512029 4.146731 6.838816 4.231514 4.779823 22 C 6.655487 7.280576 1.367523 8.010897 8.550740 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900463 7.769710 1.475712 9.253987 9.142553 25 C 4.684224 4.172521 7.311520 5.295713 4.835363 26 C 9.124043 9.134246 2.510026 10.489322 10.501494 27 C 8.073586 7.529093 2.484006 9.380065 8.907225 28 C 10.313302 10.122981 3.780484 11.671276 11.503096 29 C 9.392355 8.694614 3.763632 10.680616 10.061096 30 C 10.434858 9.928076 4.269693 11.759589 11.305318 31 C 11.782583 11.147448 5.704861 13.092299 12.514228 32 H 2.751665 3.850953 4.310081 3.981710 4.821169 33 H 4.138221 4.472345 3.619474 5.461279 5.724318 34 H 2.923703 4.160185 4.698462 4.202706 5.157786 35 H 4.564599 3.834066 4.109978 5.586490 4.990247 36 H 3.376031 3.006306 5.356500 4.162973 3.855169 37 H 4.557564 4.631632 4.321692 5.525995 5.585403 38 H 3.997473 2.872516 4.912972 5.045497 4.186860 39 H 3.350781 1.082977 6.587294 3.865981 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413240 4.633324 7.090288 4.059823 5.146812 43 H 7.572763 8.317645 2.212349 8.917909 9.574969 44 H 5.568700 4.711561 8.037487 6.063710 5.265601 45 H 9.261988 9.535340 2.740331 10.627873 10.875428 46 H 7.296601 6.558267 2.673215 8.560919 7.928045 47 H 11.252682 11.157999 4.654811 12.618310 12.535830 48 H 9.717672 8.765321 4.630805 10.952087 10.099492 21 22 23 24 25 21 C 0.000000 22 C 6.887652 0.000000 23 C 4.793447 8.844207 0.000000 24 C 7.842697 2.537909 9.783347 0.000000 25 C 2.091263 7.715972 5.337627 8.015528 0.000000 26 C 8.968358 3.031606 11.090590 1.400527 9.218745 27 C 7.911538 3.763483 9.721500 1.400276 7.722553 28 C 9.998762 4.411699 12.189116 2.421695 10.037687 29 C 9.059276 4.946480 10.951837 2.422008 8.677740 30 C 10.040668 5.207964 12.127606 2.794166 9.793325 31 C 11.272638 6.619176 13.399297 4.229356 10.873869 32 H 4.832713 4.221128 4.846495 5.693969 5.970460 33 H 3.238993 3.841470 6.110580 4.617096 3.884517 34 H 2.644549 4.518950 5.146542 5.956973 4.136227 35 H 6.343372 4.880556 5.735450 4.918462 6.513515 36 H 6.019923 5.791787 4.337648 6.413279 6.495699 37 H 6.910560 4.657062 5.955721 5.393448 7.551913 38 H 3.704736 5.656192 5.087462 5.588543 3.184604 39 H 4.596125 7.261506 3.369174 7.389675 4.183243 40 H 4.721937 8.516114 2.161383 9.973627 6.026194 41 H 5.584330 9.420551 2.144243 9.811919 5.309286 42 H 1.080325 6.935349 4.875534 8.213296 3.150623 43 H 7.626655 1.079884 9.814449 2.942687 8.520541 44 H 3.135518 8.553099 5.900937 8.605641 1.080409 45 H 9.184075 2.744607 11.344266 2.162193 9.659232 46 H 7.221762 4.025473 8.807195 2.146568 6.913637 47 H 10.898911 5.074872 13.184651 3.404355 11.000233 48 H 9.326644 5.884772 11.093078 3.404982 8.707161 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149264 8.073751 7.527731 8.391016 33 H 5.757252 4.827895 6.831838 6.066460 6.965101 34 H 7.023140 6.362192 8.230377 7.672261 8.517010 35 H 6.212289 4.762098 7.163627 5.942659 7.048655 36 H 7.669791 6.422905 8.738823 7.661572 8.736417 37 H 6.492538 5.654582 7.606963 6.901210 7.786379 38 H 6.948018 5.177590 7.789639 6.253897 7.489190 39 H 8.782712 6.971051 9.663696 8.043909 9.336449 40 H 11.150950 10.207272 12.381636 11.535079 12.558643 41 H 11.193661 9.449163 12.122509 10.524415 11.819329 42 H 9.270626 8.448155 10.383224 9.653514 10.557834 43 H 2.929506 4.299338 4.257942 5.300046 5.282925 44 H 9.812606 8.162129 10.524265 8.998207 10.153032 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279472 3.311492 0.000000 34 H 9.881306 2.593540 1.778255 0.000000 35 H 8.298000 3.058455 4.283620 4.731035 0.000000 36 H 10.024110 2.492617 4.743879 4.530634 1.775885 37 H 9.105278 2.474387 4.898077 4.856641 1.774421 38 H 8.656182 4.034877 2.572567 3.479094 3.481420 39 H 10.486853 4.306821 4.508513 4.617306 3.519992 40 H 13.918064 4.511802 6.141405 4.678095 6.462049 41 H 12.964683 5.797144 6.571474 6.157611 5.546160 42 H 11.838047 4.756409 3.632108 2.540628 6.742254 43 H 6.622847 5.156466 4.671843 5.293197 5.938659 44 H 11.138399 6.907504 4.774780 5.187892 7.120393 45 H 4.583639 6.828263 6.011967 7.076051 6.644583 46 H 4.597385 5.589706 4.282888 5.827222 3.960480 47 H 2.675786 8.947618 7.746423 9.088408 8.163719 48 H 2.675810 8.059883 6.517207 8.175327 6.187950 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979987 4.815648 0.000000 39 H 3.152219 4.691216 2.393734 0.000000 40 H 4.970863 6.179640 6.022951 4.948343 0.000000 41 H 4.520058 6.286704 4.733835 2.493972 4.298048 42 H 6.245996 7.042918 4.522095 5.254184 4.318609 43 H 6.830377 5.623684 6.644675 8.319340 9.355847 44 H 7.183413 8.308058 3.708459 4.557866 6.825108 45 H 7.949735 6.655228 7.499992 9.294442 11.201737 46 H 5.631366 5.100082 4.219016 5.944179 9.440429 47 H 9.706773 8.492944 8.835910 10.724540 13.291412 48 H 7.931957 7.348899 6.309279 8.009166 11.863832 41 42 43 44 45 41 H 0.000000 42 H 6.042032 0.000000 43 H 10.463754 7.606387 0.000000 44 H 5.539897 4.166541 9.360653 0.000000 45 H 11.637184 9.364438 2.295313 10.334818 0.000000 46 H 8.426018 7.827630 4.765944 7.323143 4.294904 47 H 13.175534 11.236773 4.714736 11.497061 2.454856 48 H 10.459976 10.014459 6.315976 8.904417 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9419332667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8998159693 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 4.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2716 1976. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3610 233. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 4 cycles NFock= 4 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 0.000000512 -0.000003453 -0.000002262 2 9 0.000000364 -0.000002276 -0.000000375 3 9 -0.000000331 0.000001993 0.000000451 4 8 -0.000000214 0.000001545 0.000000660 5 7 0.000000127 -0.000000763 0.000003058 6 7 0.000000292 -0.000000263 -0.000001716 7 7 0.000000039 0.000000560 0.000004181 8 7 0.000000321 -0.000000882 0.000005737 9 7 0.000000105 0.000002073 -0.000000760 10 6 0.000000040 0.000000096 0.000000121 11 6 -0.000000011 -0.000000229 -0.000001697 12 6 0.000000313 -0.000001285 0.000001501 13 6 -0.000000163 0.000000616 0.000000232 14 6 -0.000000228 0.000001128 -0.000003128 15 6 -0.000000095 -0.000001405 -0.000001701 16 6 0.000000091 -0.000000555 -0.000000026 17 6 -0.000000439 0.000002373 0.000000618 18 6 0.000000281 -0.000001522 -0.000001702 19 6 0.000000066 -0.000000169 0.000000119 20 6 -0.000000467 0.000002858 0.000000670 21 6 0.000000358 -0.000001423 0.000004104 22 6 0.000000534 -0.000003245 -0.000002303 23 6 -0.000000296 0.000001591 0.000000280 24 6 0.000000111 -0.000000818 -0.000001509 25 6 -0.000000047 0.000000513 0.000005630 26 6 0.000000240 -0.000001690 -0.000002071 27 6 -0.000000116 0.000000867 -0.000000857 28 6 0.000000115 -0.000001069 -0.000001804 29 6 -0.000000288 0.000001592 -0.000000510 30 6 -0.000000159 0.000000600 -0.000001008 31 6 -0.000000752 0.000001169 -0.000000532 32 1 0.000000201 -0.000001416 -0.000002171 33 1 0.000000294 -0.000001422 0.000001633 34 1 0.000000444 -0.000002600 0.000001070 35 1 -0.000000440 0.000002151 -0.000002701 36 1 -0.000000358 0.000001731 -0.000003036 37 1 -0.000000215 0.000000688 -0.000004417 38 1 -0.000000298 0.000001872 0.000001887 39 1 -0.000000535 0.000003360 0.000000778 40 1 0.000000192 -0.000001158 -0.000000181 41 1 -0.000000704 0.000004187 0.000000943 42 1 0.000000571 -0.000002823 0.000003726 43 1 0.000000710 -0.000004356 -0.000002308 44 1 -0.000000147 0.000001607 0.000006545 45 1 0.000000485 -0.000003092 -0.000002591 46 1 -0.000000280 0.000001663 -0.000000444 47 1 0.000000280 -0.000001849 -0.000002147 48 1 -0.000000501 0.000002929 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006545 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000518 RMS 0.000000059 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 123 124 125 127 178 DE= 2.50D-11 DEPred=-1.49D-11 R=-1.68D+00 Trust test=-1.68D+00 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00282 0.00341 0.00484 0.00503 0.00569 Eigenvalues --- 0.00811 0.00996 0.01204 0.01497 0.01506 Eigenvalues --- 0.01712 0.01855 0.01923 0.02078 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02228 0.02246 0.02254 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02478 Eigenvalues --- 0.02515 0.02610 0.02790 0.03681 0.03974 Eigenvalues --- 0.05024 0.05166 0.05308 0.05514 0.05619 Eigenvalues --- 0.05699 0.05992 0.06401 0.06538 0.06937 Eigenvalues --- 0.08132 0.08362 0.08431 0.09329 0.12302 Eigenvalues --- 0.14641 0.15147 0.15512 0.15904 0.15975 Eigenvalues --- 0.15993 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16042 0.16110 0.16174 0.16476 0.16814 Eigenvalues --- 0.17324 0.19517 0.21699 0.22117 0.22228 Eigenvalues --- 0.22865 0.23168 0.23279 0.24068 0.24095 Eigenvalues --- 0.24673 0.24806 0.24901 0.24992 0.25090 Eigenvalues --- 0.25599 0.25887 0.26362 0.26978 0.27737 Eigenvalues --- 0.28782 0.29496 0.30062 0.31505 0.31816 Eigenvalues --- 0.32722 0.33303 0.33735 0.34508 0.34525 Eigenvalues --- 0.34598 0.34695 0.34878 0.35008 0.35215 Eigenvalues --- 0.35477 0.35492 0.35579 0.35617 0.35670 Eigenvalues --- 0.35748 0.35795 0.36063 0.36073 0.36567 Eigenvalues --- 0.37099 0.40682 0.41681 0.42347 0.42697 Eigenvalues --- 0.42979 0.43726 0.44336 0.46089 0.46622 Eigenvalues --- 0.46747 0.46977 0.47637 0.47876 0.48020 Eigenvalues --- 0.48328 0.49296 0.50048 0.50537 0.52256 Eigenvalues --- 0.52566 0.53723 0.55701 0.56544 0.61370 Eigenvalues --- 0.63936 0.66768 1.32464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-3.78240897D-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= 2.81501068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003124 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 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0.00000 0.00000 0.00000 0.00933 D104 -3.11917 0.00000 0.00000 0.00000 0.00000 -3.11917 D105 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D106 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13695 0.00000 0.00000 0.00000 0.00000 3.13695 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 3.12347 -0.00000 0.00000 -0.00000 -0.00000 3.12347 D112 -0.01142 -0.00000 0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 -0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 -0.00000 0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.275438D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701441 2.596208 2 9 0 -3.549692 -0.999412 1.766640 3 9 0 -6.991877 -0.956885 -1.398858 4 8 0 -0.814834 0.236323 -1.265774 5 7 0 -2.119047 2.019098 0.700571 6 7 0 1.555735 -1.052733 0.249913 7 7 0 -1.848857 2.725704 -0.421729 8 7 0 -3.658630 3.572122 0.623459 9 7 0 8.633004 0.990643 -1.670353 10 6 0 -1.514116 -0.222436 -0.134673 11 6 0 -0.878728 -1.580938 0.288763 12 6 0 -1.367039 0.817491 1.003883 13 6 0 -2.998752 -0.433057 -0.467699 14 6 0 -0.818897 -2.561914 -0.886635 15 6 0 0.489460 -1.408492 0.897813 16 6 0 -3.943045 -0.805900 0.487404 17 6 0 -3.470904 -0.247745 -1.767056 18 6 0 2.658963 -0.984295 1.074908 19 6 0 -5.286149 -0.988201 0.208271 20 6 0 -4.810070 -0.420050 -2.100270 21 6 0 -3.203620 2.529752 1.300458 22 6 0 2.417500 -1.300436 2.383292 23 6 0 -5.695416 -0.787372 -1.100576 24 6 0 3.954000 -0.573949 0.498521 25 6 0 -2.799193 3.644531 -0.422065 26 6 0 5.152195 -0.726492 1.207418 27 6 0 3.990393 -0.016966 -0.785699 28 6 0 6.357601 -0.323721 0.655658 29 6 0 5.190408 0.387307 -1.349019 30 6 0 6.379633 0.236307 -0.627155 31 6 0 7.625816 0.653205 -1.204215 32 1 0 -1.530261 -1.997717 1.061592 33 1 0 -0.312868 1.081554 1.107255 34 1 0 -1.734979 0.429383 1.952517 35 1 0 -0.160208 -2.178893 -1.666828 36 1 0 -1.815023 -2.714673 -1.308647 37 1 0 -0.436372 -3.527145 -0.546775 38 1 0 -1.012608 1.183150 -1.366236 39 1 0 -2.758068 0.032893 -2.532528 40 1 0 -5.983065 -1.274480 0.985463 41 1 0 -5.163982 -0.273763 -3.113425 42 1 0 -3.612934 2.120645 2.212706 43 1 0 3.102403 -1.307244 3.218164 44 1 0 -2.866864 4.390490 -1.200685 45 1 0 5.152728 -1.174152 2.194953 46 1 0 3.064090 0.097117 -1.336005 47 1 0 7.280626 -0.446619 1.210544 48 1 0 5.210051 0.820222 -2.342698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599967 4.266383 6.292640 0.000000 5 N 5.073717 3.506372 6.083465 2.957326 0.000000 6 N 2.560116 5.326226 8.705705 3.094927 4.810745 7 N 5.960693 4.643090 6.400539 2.824647 1.353460 8 N 7.159181 4.713560 5.975969 4.773252 2.188183 9 N 9.348064 12.813716 15.748127 9.486534 11.058282 10 C 3.851086 2.891755 5.669519 1.406714 2.467398 11 C 2.834504 3.107465 6.372448 2.392301 3.829914 12 C 3.663058 2.940562 6.368703 2.407079 1.449612 13 C 5.014761 2.369928 4.133582 2.419605 2.855136 14 C 3.920882 4.115643 6.398763 2.823808 5.019491 15 C 1.745062 4.151742 7.838945 3.014583 4.311797 16 C 5.234196 1.352264 3.588337 3.734376 3.369424 17 C 6.251245 3.613616 3.610499 2.745963 3.613210 18 C 2.534357 6.247089 9.962881 4.363023 5.655960 19 C 6.542501 2.333222 2.343790 4.864661 4.395081 20 C 7.399936 4.108187 2.353817 4.133899 4.586476 21 C 5.942794 3.576603 5.813247 4.189470 1.340496 22 C 1.715573 6.006518 10.146875 5.111291 5.867803 23 C 7.497607 3.587481 1.341089 4.989521 4.889869 24 C 3.981632 7.621977 11.115706 5.148889 6.606559 25 C 7.097837 5.188438 6.301251 4.033039 2.089244 26 C 4.705682 8.724107 12.422731 6.530630 7.788846 27 C 4.968923 8.020755 11.039460 4.835787 6.609071 28 C 6.079666 9.992262 13.521484 7.446434 8.794566 29 C 6.287191 9.381879 12.256321 6.007717 7.764773 30 C 6.759469 10.288282 13.446804 7.222755 8.784576 31 C 8.190512 11.681142 14.707387 8.451163 10.022785 32 H 2.775304 2.360468 6.080000 3.304452 4.075759 33 H 3.334627 3.904130 7.419231 2.568590 2.075250 34 H 3.345913 2.317151 6.386583 3.352810 2.059629 35 H 4.387930 4.966737 6.945273 2.534294 5.202381 36 H 4.787612 3.925377 5.467886 3.116182 5.151502 37 H 3.827566 4.629696 7.092738 3.850180 5.928582 38 H 5.212960 4.584243 6.350785 0.972465 2.488918 39 H 6.458363 4.491678 4.493329 2.328564 3.847894 40 H 6.948920 2.570449 2.608363 5.836198 5.085219 41 H 8.352750 5.191101 2.597613 4.752798 5.392162 42 H 5.822805 3.152416 5.825104 4.845601 2.128041 43 H 2.452463 6.815574 11.105590 6.150858 6.683290 44 H 8.043919 6.190502 6.756436 4.633807 3.130097 45 H 4.439358 8.714705 12.667048 7.041155 8.081382 46 H 4.898131 7.387211 10.111249 3.882057 5.891228 47 H 6.780328 10.858665 14.518048 8.493235 9.731068 48 H 7.108233 9.845345 12.366729 6.148166 8.025863 6 7 8 9 10 6 N 0.000000 7 N 5.130198 0.000000 8 N 6.979858 2.254800 0.000000 9 N 7.612526 10.697612 12.767532 0.000000 10 C 3.203324 2.980936 4.424068 10.334114 0.000000 11 C 2.491409 4.471366 5.864632 10.046105 1.558378 12 C 3.550890 2.430184 3.603346 10.352892 1.548996 13 C 4.652130 3.361866 4.203275 11.780112 1.536037 14 C 3.034509 5.407019 6.926100 10.127848 2.553808 15 C 1.297412 4.929553 6.487561 8.869533 2.546974 16 C 5.509438 4.205279 4.389359 12.885670 2.574316 17 C 5.475698 3.644495 4.510121 12.167479 2.548398 18 C 1.379280 6.026977 7.802354 6.864838 4.411134 19 C 6.842315 5.099507 4.859809 14.184071 3.864225 20 C 6.815212 4.634873 4.968093 13.523724 3.842647 21 C 6.048909 2.199934 1.323592 12.300416 3.533916 22 C 2.314152 6.502288 7.984872 7.766181 4.791642 23 C 7.380611 5.253432 5.111358 14.449553 4.328439 24 C 2.458194 6.738524 8.669351 5.389345 5.515867 25 C 6.440593 1.321886 1.355359 11.802392 4.085028 26 C 3.736010 7.974114 9.820882 4.831786 6.818723 27 C 2.841279 6.461544 8.565911 4.832362 5.546681 28 C 4.873809 8.820755 10.747257 3.509321 7.911942 29 C 4.223879 7.475240 9.609328 3.509806 6.840838 30 C 5.069603 8.599264 10.651687 2.595181 7.922390 31 C 6.470750 9.730208 11.798270 1.159990 9.243864 32 H 3.327940 4.961094 5.978714 10.940100 2.140779 33 H 2.963426 2.720346 4.198942 9.367604 2.164664 34 H 3.990529 3.305011 3.917095 10.997057 2.197728 35 H 2.808308 5.334499 7.110453 9.347008 2.829892 36 H 4.068557 5.512301 6.830498 11.091504 2.771282 37 H 3.275044 6.411620 7.883653 10.194431 3.500351 38 H 3.769283 1.992706 4.082586 9.652325 1.934924 39 H 5.246853 3.540249 4.826739 11.463732 2.713360 40 H 7.577843 5.922275 5.387355 15.027096 4.725781 41 H 7.554696 5.218437 5.569669 13.929752 4.711382 42 H 6.374796 3.227741 2.152807 12.896435 3.924952 43 H 3.356705 7.350406 8.732255 7.730811 5.807803 44 H 7.161864 2.101101 2.150378 12.001104 4.923961 45 H 4.091000 8.430782 10.130979 5.633760 7.125990 46 H 2.472333 5.646451 7.817297 5.650043 4.743974 47 H 5.836486 9.801806 11.668859 3.492021 8.899852 48 H 4.856297 7.559706 9.748053 3.492520 7.153805 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910869 3.075599 0.000000 15 C 1.507521 2.900490 3.870881 2.495283 0.000000 16 C 3.167046 3.088357 1.393887 3.838212 4.492066 17 C 3.566955 3.638554 1.394847 3.628175 4.912570 18 C 3.672774 4.411369 5.890097 4.293255 2.217667 19 C 4.447828 4.387817 2.448940 4.861248 5.831790 20 C 4.744532 4.798097 2.438510 4.689344 6.168512 21 C 4.829743 2.528403 3.456383 6.032855 5.413939 22 C 3.915464 4.550947 6.181932 4.770536 2.436321 23 C 5.075479 5.073379 2.792502 5.193765 6.529321 24 C 4.940980 5.523129 7.020982 5.352682 3.585935 25 C 5.612396 3.475133 4.082723 6.531260 6.171739 26 C 6.160035 6.702665 8.326467 6.588457 4.722507 27 C 5.225784 5.709729 7.008738 5.442079 4.126389 28 C 7.353888 7.816246 9.424183 7.674002 5.972474 29 C 6.587164 6.980066 8.277201 6.709952 5.511084 30 C 7.538242 7.937820 9.403594 7.727627 6.302779 31 C 8.918949 9.261432 10.705319 9.041627 7.719889 32 H 1.093373 2.820527 2.635025 2.149406 2.110281 33 H 2.842356 1.091646 3.462441 4.184079 2.624486 34 H 2.746386 1.088997 2.863279 4.224672 3.072185 35 H 2.167523 4.191355 3.541636 1.090540 2.755534 36 H 2.171110 4.245546 2.704474 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224458 2.424210 2.713717 3.780614 3.754828 39 H 3.754471 3.880304 2.130390 3.633507 4.938752 40 H 5.160772 5.067975 3.424295 5.641885 6.474506 41 H 5.625565 5.706122 3.422494 5.392030 7.024176 42 H 4.987901 2.864176 3.752756 6.272074 5.568967 43 H 4.950324 5.421573 7.181496 5.813791 3.495962 44 H 6.467542 4.458241 4.880704 7.254565 7.021168 45 H 6.338572 6.920452 8.607297 6.861660 4.845983 46 H 4.582746 5.062502 6.147609 4.727575 3.726328 47 H 8.289236 8.742014 10.415483 8.629885 6.866071 48 H 7.054317 7.379548 8.512977 7.064501 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796656 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512033 4.146755 6.838807 4.231523 4.779849 22 C 6.655486 7.280580 1.367523 8.010894 8.550741 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900458 7.769713 1.475712 9.253983 9.142555 25 C 4.684215 4.172531 7.311527 5.295704 4.835372 26 C 9.124040 9.134250 2.510025 10.489319 10.501496 27 C 8.073577 7.529095 2.484006 9.380059 8.907229 28 C 10.313298 10.122985 3.780483 11.671273 11.503100 29 C 9.392345 8.694617 3.763632 10.680610 10.061102 30 C 10.434851 9.928079 4.269692 11.759585 11.305323 31 C 11.782576 11.147452 5.704860 13.092294 12.514234 32 H 2.751663 3.850941 4.310081 3.981705 4.821157 33 H 4.138221 4.472347 3.619470 5.461280 5.724321 34 H 2.923702 4.160188 4.698448 4.202707 5.157791 35 H 4.564612 3.834069 4.109976 5.586503 4.990252 36 H 3.376046 3.006295 5.356500 4.162987 3.855161 37 H 4.557571 4.631623 4.321694 5.525999 5.585393 38 H 3.997469 2.872514 4.912986 5.045492 4.186857 39 H 3.350781 1.082977 6.587298 3.865981 2.145394 40 H 2.151584 3.865424 8.647361 1.082440 3.409944 41 H 3.839248 2.163307 8.901992 3.399854 1.083114 42 H 3.413254 4.633352 7.090270 4.059843 5.146846 43 H 7.572762 8.317651 2.212348 8.917906 9.574972 44 H 5.568687 4.711568 8.037500 6.063697 5.265605 45 H 9.261987 9.535343 2.740330 10.627871 10.875429 46 H 7.296588 6.558268 2.673216 8.560911 7.928049 47 H 11.252680 11.158004 4.654811 12.618308 12.535834 48 H 9.717660 8.765323 4.630805 10.952080 10.099499 21 22 23 24 25 21 C 0.000000 22 C 6.887660 0.000000 23 C 4.793466 8.844205 0.000000 24 C 7.842677 2.537908 9.783347 0.000000 25 C 2.091263 7.715997 5.337626 8.015526 0.000000 26 C 8.968356 3.031608 11.090590 1.400527 9.218764 27 C 7.911488 3.763481 9.721500 1.400276 7.722517 28 C 9.998751 4.411699 12.189116 2.421695 10.037698 29 C 9.059222 4.946477 10.951838 2.422007 8.677699 30 C 10.040633 5.207962 12.127607 2.794165 9.793309 31 C 11.272599 6.619174 13.399299 4.229355 10.873849 32 H 4.832718 4.221127 4.846485 5.693969 5.970460 33 H 3.238989 3.841491 6.110582 4.617078 3.884518 34 H 2.644548 4.518951 5.146545 5.956950 4.136226 35 H 6.343381 4.880547 5.735459 4.918464 6.513520 36 H 6.019935 5.791781 4.337652 6.413281 6.495698 37 H 6.910566 4.657050 5.955719 5.393457 7.551914 38 H 3.704744 5.656218 5.087457 5.588551 3.184610 39 H 4.596151 7.261512 3.369174 7.389680 4.183261 40 H 4.721940 8.516108 2.161383 9.973621 6.026180 41 H 5.584360 9.420553 2.144243 9.811924 5.309301 42 H 1.080325 6.935346 4.875564 8.213267 3.150622 43 H 7.626668 1.079884 9.814448 2.942686 8.520574 44 H 3.135517 8.553130 5.900931 8.605646 1.080409 45 H 9.184093 2.744611 11.344264 2.162192 9.659272 46 H 7.221692 4.025469 8.807195 2.146568 6.913575 47 H 10.898912 5.074873 13.184652 3.404355 11.000257 48 H 9.326571 5.884769 11.093080 3.404982 8.707096 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803859 6.149267 8.073749 7.527734 8.391017 33 H 5.757254 4.827844 6.831830 6.066408 6.965070 34 H 7.023132 6.362149 8.230362 7.672215 8.516978 35 H 6.212277 4.762122 7.163620 5.942683 7.048662 36 H 7.669783 6.422924 8.738818 7.661591 8.736424 37 H 6.492528 5.654617 7.606960 6.901245 7.786396 38 H 6.948037 5.177579 7.789654 6.253884 7.489191 39 H 8.782717 6.971057 9.663702 8.043916 9.336456 40 H 11.150945 10.207263 12.381630 11.535070 12.558636 41 H 11.193665 9.449171 12.122515 10.524426 11.819339 42 H 9.270614 8.448100 10.383203 9.653454 10.557790 43 H 2.929509 4.299333 4.257943 5.300041 5.282922 44 H 9.812633 8.162098 10.524284 8.998172 10.153023 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279437 3.311501 0.000000 34 H 9.881271 2.593545 1.778255 0.000000 35 H 8.298009 3.058455 4.283615 4.731032 0.000000 36 H 10.024118 2.492618 4.743879 4.530638 1.775885 37 H 9.105297 2.474386 4.898078 4.856640 1.774421 38 H 8.656180 4.034877 2.572570 3.479095 3.481418 39 H 10.486861 4.306808 4.508516 4.617310 3.519988 40 H 13.918057 4.511799 6.141405 4.678096 6.462065 41 H 12.964693 5.797130 6.571478 6.157617 5.546162 42 H 11.837999 4.756417 3.632102 2.540626 6.742264 43 H 6.622844 5.156465 4.671870 5.293203 5.938649 44 H 11.138385 6.907503 4.774782 5.187891 7.120398 45 H 4.583639 6.828258 6.011991 7.076058 6.644558 46 H 4.597385 5.589711 4.282813 5.827164 3.960526 47 H 2.675785 8.947616 7.746427 9.088401 8.163704 48 H 2.675810 8.059887 6.517139 8.175271 6.187986 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979976 4.815645 0.000000 39 H 3.152196 4.691200 2.393733 0.000000 40 H 4.970882 6.179649 6.022946 4.948343 0.000000 41 H 4.520043 6.286691 4.733832 2.493973 4.298048 42 H 6.246015 7.042926 4.522103 5.254212 4.318624 43 H 6.830370 5.623669 6.644705 8.319348 9.355841 44 H 7.183409 8.308058 3.708464 4.557882 6.825089 45 H 7.949715 6.655200 7.500020 9.294447 11.201733 46 H 5.631399 5.100137 4.218987 5.944184 9.440419 47 H 9.706762 8.492931 8.835931 10.724547 13.291408 48 H 7.931987 7.348948 6.309253 8.009173 11.863822 41 42 43 44 45 41 H 0.000000 42 H 6.042069 0.000000 43 H 10.463757 7.606387 0.000000 44 H 5.539908 4.166540 9.360692 0.000000 45 H 11.637185 9.364445 2.295323 10.334866 0.000000 46 H 8.426027 7.827558 4.765937 7.323085 4.294904 47 H 13.175540 11.236762 4.714739 11.497095 2.454856 48 H 10.459990 10.014383 6.315970 8.904356 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833756 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9416862644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8995689894 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 1902. Iteration 1 A*A^-1 deviation from orthogonality is 4.43D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1902. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2750 1649. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000601 -0.000003481 -0.000002322 2 9 0.000000405 -0.000002235 -0.000000397 3 9 -0.000000350 0.000002001 0.000000459 4 8 -0.000000338 0.000001765 0.000000562 5 7 0.000000324 -0.000001029 0.000003471 6 7 -0.000000252 -0.000000562 -0.000001521 7 7 -0.000000069 0.000000593 0.000004075 8 7 0.000000178 -0.000000605 0.000005549 9 7 -0.000000821 0.000001761 -0.000000331 10 6 -0.000000103 0.000000283 0.000000227 11 6 0.000000080 -0.000000563 -0.000001819 12 6 0.000000203 -0.000001344 0.000001502 13 6 -0.000000057 0.000000709 0.000000244 14 6 -0.000000305 0.000001185 -0.000002985 15 6 0.000000464 -0.000001020 -0.000002006 16 6 0.000000111 -0.000000570 -0.000000070 17 6 -0.000000365 0.000002393 0.000000545 18 6 0.000000172 -0.000001513 -0.000001868 19 6 -0.000000021 -0.000000153 -0.000000081 20 6 -0.000000496 0.000002859 0.000000655 21 6 0.000000395 -0.000001917 0.000004239 22 6 0.000000493 -0.000003213 -0.000001964 23 6 -0.000000224 0.000001543 0.000000505 24 6 0.000000100 -0.000000776 -0.000001572 25 6 0.000000075 0.000000687 0.000005423 26 6 0.000000292 -0.000001836 -0.000001947 27 6 -0.000000231 0.000000908 -0.000000767 28 6 0.000000189 -0.000001067 -0.000001720 29 6 -0.000000283 0.000001601 -0.000000609 30 6 -0.000000094 0.000000627 -0.000001045 31 6 0.000000279 0.000001517 -0.000001007 32 1 0.000000189 -0.000001355 -0.000002143 33 1 0.000000287 -0.000001540 0.000001584 34 1 0.000000489 -0.000002495 0.000001083 35 1 -0.000000425 0.000002169 -0.000002715 36 1 -0.000000373 0.000001741 -0.000003032 37 1 -0.000000212 0.000000705 -0.000004414 38 1 -0.000000239 0.000001702 0.000001918 39 1 -0.000000604 0.000003380 0.000000805 40 1 0.000000206 -0.000001167 -0.000000202 41 1 -0.000000716 0.000004212 0.000000928 42 1 0.000000573 -0.000002860 0.000003728 43 1 0.000000703 -0.000004337 -0.000002305 44 1 -0.000000142 0.000001643 0.000006530 45 1 0.000000468 -0.000003023 -0.000002611 46 1 -0.000000311 0.000001609 -0.000000466 47 1 0.000000262 -0.000001798 -0.000002113 48 1 -0.000000506 0.000002866 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006530 RMS 0.000001803 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 0.000000064 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 123 124 125 127 179 DE= -4.32D-11 DEPred=-1.28D-11 R= 3.39D+00 Trust test= 3.39D+00 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00297 0.00359 0.00479 0.00503 0.00566 Eigenvalues --- 0.00808 0.00990 0.01204 0.01490 0.01505 Eigenvalues --- 0.01712 0.01854 0.01920 0.02078 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02227 0.02246 0.02254 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02478 Eigenvalues --- 0.02516 0.02605 0.02786 0.03680 0.03969 Eigenvalues --- 0.05021 0.05165 0.05314 0.05515 0.05619 Eigenvalues --- 0.05699 0.05990 0.06395 0.06539 0.06940 Eigenvalues --- 0.08133 0.08356 0.08431 0.09329 0.12298 Eigenvalues --- 0.14640 0.15147 0.15508 0.15903 0.15975 Eigenvalues --- 0.15993 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16041 0.16110 0.16176 0.16476 0.16814 Eigenvalues --- 0.17325 0.19518 0.21716 0.22121 0.22227 Eigenvalues --- 0.22865 0.23164 0.23279 0.24069 0.24095 Eigenvalues --- 0.24664 0.24800 0.24900 0.24993 0.25094 Eigenvalues --- 0.25603 0.25886 0.26364 0.26977 0.27741 Eigenvalues --- 0.28783 0.29498 0.30059 0.31508 0.31816 Eigenvalues --- 0.32722 0.33303 0.33734 0.34508 0.34525 Eigenvalues --- 0.34598 0.34695 0.34878 0.35005 0.35215 Eigenvalues --- 0.35477 0.35492 0.35579 0.35617 0.35670 Eigenvalues --- 0.35748 0.35795 0.36063 0.36073 0.36564 Eigenvalues --- 0.37096 0.40683 0.41678 0.42336 0.42693 Eigenvalues --- 0.42977 0.43728 0.44337 0.46089 0.46612 Eigenvalues --- 0.46750 0.46980 0.47636 0.47875 0.48016 Eigenvalues --- 0.48335 0.49298 0.50044 0.50546 0.52258 Eigenvalues --- 0.52564 0.53726 0.55696 0.56546 0.61370 Eigenvalues --- 0.63942 0.66858 1.32525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-4.37417287D-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= 2.97491528D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003109 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91076 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 0.00000 0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96069 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 -0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 -0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 -0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A44 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A45 2.00376 0.00000 0.00000 -0.00000 -0.00000 2.00376 A46 2.07385 -0.00000 0.00000 -0.00000 -0.00000 2.07385 A47 2.20548 -0.00000 0.00000 0.00000 0.00000 2.20548 A48 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 A49 2.11168 -0.00000 0.00000 0.00000 0.00000 2.11168 A50 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A51 2.06630 -0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12003 0.00000 0.00000 -0.00000 -0.00000 2.12003 A53 2.09686 -0.00000 0.00000 -0.00000 -0.00000 2.09686 A54 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21416 0.00000 0.00000 0.00000 0.00000 2.21416 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11087 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09560 A78 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A81 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09343 0.00000 0.00000 -0.00000 -0.00000 2.09343 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13898 0.00000 0.00000 0.00001 0.00001 3.13898 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84308 0.00000 0.00000 0.00001 0.00001 -2.84307 D6 -0.75733 -0.00000 0.00000 0.00001 0.00001 -0.75733 D7 1.35588 -0.00000 0.00000 0.00001 0.00001 1.35589 D8 3.03743 0.00000 0.00000 -0.00000 -0.00000 3.03742 D9 0.00984 0.00000 0.00000 0.00000 0.00000 0.00984 D10 -1.02798 -0.00000 0.00000 -0.00001 -0.00001 -1.02799 D11 1.05834 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0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.403276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701410 2.596214 2 9 0 -3.549698 -0.999444 1.766628 3 9 0 -6.991871 -0.956881 -1.398883 4 8 0 -0.814831 0.236338 -1.265757 5 7 0 -2.119059 2.019093 0.700594 6 7 0 1.555738 -1.052737 0.249912 7 7 0 -1.848854 2.725712 -0.421695 8 7 0 -3.658651 3.572107 0.623471 9 7 0 8.633011 0.990607 -1.670377 10 6 0 -1.514118 -0.222433 -0.134664 11 6 0 -0.878726 -1.580936 0.288765 12 6 0 -1.367052 0.817485 1.003902 13 6 0 -2.998751 -0.433055 -0.467700 14 6 0 -0.818893 -2.561905 -0.886637 15 6 0 0.489463 -1.408485 0.897814 16 6 0 -3.943046 -0.805915 0.487393 17 6 0 -3.470898 -0.247724 -1.767057 18 6 0 2.658965 -0.984285 1.074907 19 6 0 -5.286149 -0.988217 0.208252 20 6 0 -4.810063 -0.420028 -2.100277 21 6 0 -3.203646 2.529732 1.300466 22 6 0 2.417499 -1.300405 2.383296 23 6 0 -5.695411 -0.787369 -1.100593 24 6 0 3.954003 -0.573948 0.498516 25 6 0 -2.799195 3.644534 -0.422038 26 6 0 5.152194 -0.726453 1.207429 27 6 0 3.990402 -0.017013 -0.785724 28 6 0 6.357601 -0.323691 0.655665 29 6 0 5.190418 0.387249 -1.349049 30 6 0 6.379639 0.236289 -0.627169 31 6 0 7.625822 0.653177 -1.204235 32 1 0 -1.530256 -1.997720 1.061593 33 1 0 -0.312882 1.081549 1.107284 34 1 0 -1.734997 0.429370 1.952531 35 1 0 -0.160209 -2.178877 -1.666831 36 1 0 -1.815020 -2.714667 -1.308646 37 1 0 -0.436362 -3.527136 -0.546783 38 1 0 -1.012601 1.183167 -1.366209 39 1 0 -2.758061 0.032929 -2.532522 40 1 0 -5.983067 -1.274510 0.985437 41 1 0 -5.163971 -0.273725 -3.113431 42 1 0 -3.612973 2.120613 2.212703 43 1 0 3.102400 -1.307202 3.218170 44 1 0 -2.866858 4.390501 -1.200651 45 1 0 5.152723 -1.174073 2.194983 46 1 0 3.064103 0.097040 -1.336043 47 1 0 7.280622 -0.446557 1.210564 48 1 0 5.210065 0.820126 -2.342745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447601 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599950 4.266382 6.292640 0.000000 5 N 5.073691 3.506383 6.083463 2.957323 0.000000 6 N 2.560116 5.326232 8.705707 3.094925 4.810757 7 N 5.960660 4.643104 6.400547 2.824646 1.353460 8 N 7.159158 4.713572 5.975952 4.773243 2.188183 9 N 9.348065 12.813731 15.748122 9.486535 11.058313 10 C 3.851074 2.891754 5.669519 1.406714 2.467397 11 C 2.834504 3.107459 6.372452 2.392301 3.829913 12 C 3.663034 2.940566 6.368700 2.407079 1.449611 13 C 5.014756 2.369928 4.133583 2.419605 2.855135 14 C 3.920892 4.115628 6.398762 2.823812 5.019490 15 C 1.745063 4.151743 7.838949 3.014575 4.311795 16 C 5.234196 1.352264 3.588337 3.734375 3.369430 17 C 6.251243 3.613616 3.610499 2.745963 3.613202 18 C 2.534357 6.247095 9.962882 4.363013 5.655962 19 C 6.542505 2.333222 2.343790 4.864661 4.395085 20 C 7.399937 4.108187 2.353817 4.133899 4.586468 21 C 5.942775 3.576611 5.813227 4.189462 1.340495 22 C 1.715573 6.006521 10.146878 5.111274 5.867786 23 C 7.497610 3.587480 1.341089 4.989521 4.889867 24 C 3.981633 7.621987 11.115706 5.148883 6.606571 25 C 7.097808 5.188453 6.301251 4.033034 2.089245 26 C 4.705682 8.724113 12.422732 6.530620 7.788839 27 C 4.968924 8.020772 11.039458 4.835792 6.609114 28 C 6.079666 9.992270 13.521483 7.446427 8.794568 29 C 6.287192 9.381897 12.256318 6.007722 7.764819 30 C 6.759470 10.288296 13.446801 7.222755 8.784601 31 C 8.190514 11.681157 14.707383 8.451163 10.022815 32 H 2.775306 2.360460 6.080010 3.304453 4.075757 33 H 3.334592 3.904131 7.419229 2.568590 2.075250 34 H 3.345896 2.317155 6.386578 3.352811 2.059628 35 H 4.387940 4.966723 6.945263 2.534296 5.202379 36 H 4.787620 3.925354 5.467882 3.116191 5.151501 37 H 3.827585 4.629682 7.092741 3.850182 5.928581 38 H 5.212934 4.584246 6.350790 0.972465 2.488914 39 H 6.458360 4.491678 4.493329 2.328565 3.847883 40 H 6.948925 2.570449 2.608363 5.836198 5.085225 41 H 8.352752 5.191101 2.597613 4.752798 5.392151 42 H 5.822794 3.152419 5.825072 4.845593 2.128041 43 H 2.452463 6.815577 11.105593 6.150839 6.683268 44 H 8.043887 6.190519 6.756443 4.633802 3.130097 45 H 4.439358 8.714706 12.667052 7.041141 8.081356 46 H 4.898132 7.387232 10.111246 3.882070 5.891294 47 H 6.780327 10.858670 14.518047 8.493225 9.731059 48 H 7.108235 9.845366 12.366725 6.148177 8.025927 6 7 8 9 10 6 N 0.000000 7 N 5.130203 0.000000 8 N 6.979870 2.254800 0.000000 9 N 7.612526 10.697630 12.767570 0.000000 10 C 3.203329 2.980938 4.424062 10.334123 0.000000 11 C 2.491409 4.471366 5.864628 10.046104 1.558379 12 C 3.550906 2.430183 3.603346 10.352922 1.548996 13 C 4.652133 3.361872 4.203266 11.780115 1.536037 14 C 3.034503 5.407022 6.926093 10.127837 2.553808 15 C 1.297411 4.929546 6.487559 8.869533 2.546972 16 C 5.509442 4.205291 4.389360 12.885677 2.574315 17 C 5.475699 3.644495 4.510098 12.167474 2.548399 18 C 1.379280 6.026967 7.802357 6.864839 4.411134 19 C 6.842318 5.099519 4.859806 14.184075 3.864225 20 C 6.815213 4.634876 4.968067 13.523717 3.842647 21 C 6.048924 2.199934 1.323593 12.300458 3.533909 22 C 2.314152 6.502259 7.984859 7.766182 4.791634 23 C 7.380613 5.253441 5.111342 14.449551 4.328439 24 C 2.458194 6.738523 8.669365 5.389345 5.515870 25 C 6.440599 1.321886 1.355359 11.802416 4.085026 26 C 3.736013 7.974093 9.820876 4.831786 6.818721 27 C 2.841277 6.461576 8.565958 4.832362 5.546694 28 C 4.873811 8.820741 10.747260 3.509321 7.911943 29 C 4.223877 7.475276 9.609380 3.509806 6.840851 30 C 5.069603 8.599276 10.651716 2.595181 7.922398 31 C 6.470750 9.730224 11.798305 1.159990 9.243873 32 H 3.327939 4.961094 5.978711 10.940098 2.140779 33 H 2.963444 2.720342 4.198944 9.367640 2.164664 34 H 3.990550 3.305011 3.917096 10.997092 2.197729 35 H 2.808304 5.334499 7.110444 9.346997 2.829891 36 H 4.068553 5.512309 6.830489 11.091494 2.771283 37 H 3.275033 6.411621 7.883647 10.194410 3.500352 38 H 3.769281 1.992704 4.082578 9.652328 1.934924 39 H 5.246854 3.540243 4.826710 11.463724 2.713361 40 H 7.577847 5.922290 5.387358 15.027103 4.725780 41 H 7.554696 5.218435 5.569637 13.929740 4.711382 42 H 6.374816 3.227741 2.152807 12.896486 3.924944 43 H 3.356706 7.350370 8.732236 7.730814 5.807793 44 H 7.161866 2.101101 2.150378 12.001121 4.923961 45 H 4.091005 8.430742 10.130952 5.633760 7.125983 46 H 2.472327 5.646512 7.817366 5.650042 4.743994 47 H 5.836489 9.801780 11.668849 3.492022 8.899849 48 H 4.856294 7.559764 9.748126 3.492520 7.153824 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900491 3.870882 2.495284 0.000000 16 C 3.167044 3.088358 1.393887 3.838202 4.492068 17 C 3.566961 3.638551 1.394847 3.628181 4.912572 18 C 3.672774 4.411375 5.890097 4.293255 2.217667 19 C 4.447828 4.387817 2.448940 4.861239 5.831793 20 C 4.744538 4.798093 2.438510 4.689349 6.168515 21 C 4.829740 2.528403 3.456371 6.032847 5.413940 22 C 3.915464 4.550935 6.181928 4.770543 2.436321 23 C 5.075482 5.073376 2.792502 5.193763 6.529325 24 C 4.940980 5.523144 7.020984 5.352678 3.585935 25 C 5.612395 3.475132 4.082724 6.531258 6.171733 26 C 6.160038 6.702666 8.326466 6.588466 4.722508 27 C 5.225781 5.709769 7.008744 5.442057 4.126387 28 C 7.353891 7.816253 9.424183 7.674007 5.972475 29 C 6.587161 6.980107 8.277207 6.709930 5.511083 30 C 7.538242 7.937846 9.403597 7.727618 6.302779 31 C 8.918949 9.261460 10.705323 9.041617 7.719889 32 H 1.093373 2.820522 2.635031 2.149406 2.110281 33 H 2.842354 1.091646 3.462440 4.184080 2.624482 34 H 2.746388 1.088997 2.863278 4.224671 3.072192 35 H 2.167523 4.191357 3.541629 1.090540 2.755536 36 H 2.171109 4.245545 2.704471 1.092564 3.447495 37 H 2.163682 4.706011 4.018137 1.092475 2.726297 38 H 3.224457 2.424208 2.713720 3.780618 3.754818 39 H 3.754480 3.880300 2.130390 3.633521 4.938754 40 H 5.160770 5.067976 3.424295 5.641874 6.474510 41 H 5.625573 5.706117 3.422494 5.392039 7.024179 42 H 4.987896 2.864176 3.752738 6.272063 5.568973 43 H 4.950324 5.421557 7.181491 5.813800 3.495962 44 H 6.467541 4.458241 4.880707 7.254565 7.021160 45 H 6.338578 6.920436 8.607294 6.861681 4.845987 46 H 4.582739 5.062560 6.147618 4.727538 3.726324 47 H 8.289239 8.742012 10.415482 8.629896 6.866073 48 H 7.054312 7.379602 8.512985 7.064470 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630501 6.796654 0.000000 19 C 1.383863 2.783039 7.992243 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512029 4.146732 6.838816 4.231515 4.779824 22 C 6.655487 7.280576 1.367523 8.010897 8.550740 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900463 7.769710 1.475712 9.253987 9.142553 25 C 4.684224 4.172521 7.311520 5.295713 4.835363 26 C 9.124043 9.134246 2.510026 10.489322 10.501494 27 C 8.073586 7.529093 2.484006 9.380065 8.907225 28 C 10.313302 10.122981 3.780484 11.671276 11.503096 29 C 9.392355 8.694614 3.763632 10.680616 10.061096 30 C 10.434858 9.928076 4.269693 11.759590 11.305318 31 C 11.782584 11.147448 5.704861 13.092299 12.514228 32 H 2.751665 3.850953 4.310081 3.981710 4.821169 33 H 4.138222 4.472345 3.619474 5.461279 5.724318 34 H 2.923703 4.160185 4.698462 4.202706 5.157786 35 H 4.564599 3.834066 4.109978 5.586490 4.990247 36 H 3.376031 3.006306 5.356500 4.162973 3.855169 37 H 4.557564 4.631632 4.321692 5.525995 5.585402 38 H 3.997473 2.872516 4.912972 5.045497 4.186860 39 H 3.350781 1.082977 6.587294 3.865981 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413240 4.633324 7.090288 4.059823 5.146812 43 H 7.572763 8.317646 2.212349 8.917909 9.574969 44 H 5.568700 4.711561 8.037488 6.063710 5.265601 45 H 9.261988 9.535340 2.740331 10.627873 10.875428 46 H 7.296601 6.558267 2.673215 8.560919 7.928045 47 H 11.252682 11.157999 4.654811 12.618310 12.535830 48 H 9.717672 8.765321 4.630805 10.952087 10.099492 21 22 23 24 25 21 C 0.000000 22 C 6.887652 0.000000 23 C 4.793447 8.844207 0.000000 24 C 7.842697 2.537909 9.783347 0.000000 25 C 2.091263 7.715972 5.337627 8.015529 0.000000 26 C 8.968359 3.031607 11.090591 1.400527 9.218746 27 C 7.911538 3.763483 9.721500 1.400276 7.722553 28 C 9.998762 4.411699 12.189116 2.421695 10.037688 29 C 9.059276 4.946480 10.951837 2.422008 8.677740 30 C 10.040668 5.207963 12.127606 2.794166 9.793325 31 C 11.272638 6.619176 13.399297 4.229356 10.873870 32 H 4.832713 4.221128 4.846495 5.693969 5.970460 33 H 3.238992 3.841470 6.110580 4.617096 3.884517 34 H 2.644549 4.518950 5.146542 5.956973 4.136227 35 H 6.343372 4.880556 5.735450 4.918462 6.513515 36 H 6.019923 5.791787 4.337649 6.413278 6.495699 37 H 6.910560 4.657061 5.955721 5.393448 7.551913 38 H 3.704736 5.656192 5.087462 5.588543 3.184604 39 H 4.596125 7.261506 3.369174 7.389675 4.183243 40 H 4.721937 8.516114 2.161383 9.973627 6.026194 41 H 5.584330 9.420551 2.144243 9.811919 5.309286 42 H 1.080325 6.935349 4.875534 8.213296 3.150623 43 H 7.626655 1.079884 9.814449 2.942687 8.520542 44 H 3.135518 8.553100 5.900937 8.605641 1.080409 45 H 9.184075 2.744607 11.344266 2.162193 9.659233 46 H 7.221762 4.025473 8.807196 2.146568 6.913637 47 H 10.898911 5.074872 13.184651 3.404355 11.000233 48 H 9.326643 5.884772 11.093079 3.404982 8.707161 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149264 8.073751 7.527731 8.391016 33 H 5.757252 4.827895 6.831838 6.066460 6.965101 34 H 7.023140 6.362192 8.230377 7.672261 8.517010 35 H 6.212289 4.762098 7.163627 5.942659 7.048655 36 H 7.669791 6.422905 8.738823 7.661572 8.736417 37 H 6.492538 5.654582 7.606963 6.901210 7.786379 38 H 6.948018 5.177590 7.789639 6.253897 7.489191 39 H 8.782712 6.971051 9.663696 8.043909 9.336450 40 H 11.150950 10.207272 12.381636 11.535079 12.558643 41 H 11.193662 9.449163 12.122509 10.524415 11.819330 42 H 9.270626 8.448155 10.383225 9.653514 10.557834 43 H 2.929506 4.299338 4.257942 5.300046 5.282925 44 H 9.812607 8.162129 10.524265 8.998208 10.153032 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279472 3.311492 0.000000 34 H 9.881306 2.593540 1.778255 0.000000 35 H 8.298000 3.058455 4.283620 4.731035 0.000000 36 H 10.024110 2.492617 4.743879 4.530634 1.775885 37 H 9.105278 2.474387 4.898077 4.856641 1.774421 38 H 8.656182 4.034877 2.572567 3.479094 3.481420 39 H 10.486853 4.306821 4.508513 4.617306 3.519992 40 H 13.918064 4.511802 6.141405 4.678095 6.462050 41 H 12.964683 5.797144 6.571474 6.157611 5.546161 42 H 11.838047 4.756409 3.632108 2.540628 6.742254 43 H 6.622847 5.156466 4.671843 5.293197 5.938659 44 H 11.138399 6.907504 4.774780 5.187892 7.120393 45 H 4.583639 6.828263 6.011968 7.076051 6.644583 46 H 4.597385 5.589706 4.282888 5.827222 3.960481 47 H 2.675786 8.947618 7.746424 9.088408 8.163718 48 H 2.675810 8.059883 6.517207 8.175327 6.187950 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979987 4.815648 0.000000 39 H 3.152218 4.691216 2.393734 0.000000 40 H 4.970864 6.179640 6.022951 4.948343 0.000000 41 H 4.520057 6.286704 4.733835 2.493972 4.298048 42 H 6.245996 7.042918 4.522095 5.254184 4.318609 43 H 6.830377 5.623684 6.644675 8.319340 9.355847 44 H 7.183413 8.308057 3.708459 4.557866 6.825107 45 H 7.949735 6.655228 7.499993 9.294442 11.201737 46 H 5.631366 5.100082 4.219016 5.944179 9.440429 47 H 9.706773 8.492943 8.835911 10.724540 13.291412 48 H 7.931957 7.348899 6.309279 8.009166 11.863832 41 42 43 44 45 41 H 0.000000 42 H 6.042032 0.000000 43 H 10.463754 7.606387 0.000000 44 H 5.539897 4.166541 9.360654 0.000000 45 H 11.637185 9.364438 2.295313 10.334819 0.000000 46 H 8.426018 7.827630 4.765944 7.323143 4.294904 47 H 13.175535 11.236773 4.714736 11.497062 2.454856 48 H 10.459976 10.014459 6.315976 8.904417 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9419165055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8997992086 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.89D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2508 2075. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2062 123. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000511 -0.000003444 -0.000002261 2 9 0.000000366 -0.000002275 -0.000000375 3 9 -0.000000331 0.000001993 0.000000451 4 8 -0.000000217 0.000001546 0.000000658 5 7 0.000000138 -0.000000772 0.000003071 6 7 0.000000283 -0.000000257 -0.000001710 7 7 0.000000021 0.000000552 0.000004176 8 7 0.000000312 -0.000000880 0.000005725 9 7 0.000000086 0.000002067 -0.000000751 10 6 0.000000037 0.000000101 0.000000123 11 6 -0.000000011 -0.000000231 -0.000001701 12 6 0.000000312 -0.000001287 0.000001504 13 6 -0.000000159 0.000000616 0.000000232 14 6 -0.000000230 0.000001130 -0.000003126 15 6 -0.000000083 -0.000001414 -0.000001706 16 6 0.000000091 -0.000000556 -0.000000026 17 6 -0.000000437 0.000002373 0.000000617 18 6 0.000000280 -0.000001524 -0.000001705 19 6 0.000000066 -0.000000169 0.000000116 20 6 -0.000000468 0.000002858 0.000000669 21 6 0.000000362 -0.000001431 0.000004104 22 6 0.000000534 -0.000003250 -0.000002301 23 6 -0.000000296 0.000001592 0.000000282 24 6 0.000000111 -0.000000816 -0.000001510 25 6 -0.000000036 0.000000533 0.000005633 26 6 0.000000240 -0.000001693 -0.000002070 27 6 -0.000000117 0.000000869 -0.000000856 28 6 0.000000115 -0.000001070 -0.000001801 29 6 -0.000000289 0.000001591 -0.000000513 30 6 -0.000000158 0.000000600 -0.000001008 31 6 -0.000000730 0.000001176 -0.000000543 32 1 0.000000201 -0.000001414 -0.000002170 33 1 0.000000295 -0.000001426 0.000001633 34 1 0.000000445 -0.000002599 0.000001070 35 1 -0.000000440 0.000002151 -0.000002701 36 1 -0.000000359 0.000001731 -0.000003037 37 1 -0.000000215 0.000000689 -0.000004417 38 1 -0.000000297 0.000001868 0.000001888 39 1 -0.000000535 0.000003361 0.000000778 40 1 0.000000192 -0.000001158 -0.000000181 41 1 -0.000000704 0.000004187 0.000000943 42 1 0.000000572 -0.000002824 0.000003726 43 1 0.000000710 -0.000004356 -0.000002308 44 1 -0.000000148 0.000001608 0.000006544 45 1 0.000000485 -0.000003091 -0.000002590 46 1 -0.000000280 0.000001662 -0.000000444 47 1 0.000000280 -0.000001848 -0.000002146 48 1 -0.000000501 0.000002929 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006544 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000497 RMS 0.000000057 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 123 124 125 127 180 DE= 3.55D-11 DEPred=-1.40D-11 R=-2.53D+00 Trust test=-2.53D+00 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00282 0.00341 0.00483 0.00503 0.00569 Eigenvalues --- 0.00812 0.00996 0.01204 0.01497 0.01506 Eigenvalues --- 0.01713 0.01855 0.01923 0.02078 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02228 0.02246 0.02254 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02478 Eigenvalues --- 0.02515 0.02610 0.02790 0.03682 0.03974 Eigenvalues --- 0.05024 0.05167 0.05309 0.05514 0.05619 Eigenvalues --- 0.05699 0.05993 0.06400 0.06539 0.06938 Eigenvalues --- 0.08136 0.08365 0.08431 0.09329 0.12301 Eigenvalues --- 0.14641 0.15147 0.15512 0.15903 0.15975 Eigenvalues --- 0.15992 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16042 0.16110 0.16174 0.16476 0.16804 Eigenvalues --- 0.17323 0.19521 0.21691 0.22116 0.22227 Eigenvalues --- 0.22865 0.23167 0.23279 0.24068 0.24095 Eigenvalues --- 0.24671 0.24810 0.24902 0.24994 0.25092 Eigenvalues --- 0.25602 0.25887 0.26364 0.26978 0.27748 Eigenvalues --- 0.28783 0.29499 0.30064 0.31512 0.31817 Eigenvalues --- 0.32722 0.33303 0.33734 0.34508 0.34525 Eigenvalues --- 0.34598 0.34696 0.34878 0.35009 0.35216 Eigenvalues --- 0.35477 0.35492 0.35579 0.35617 0.35670 Eigenvalues --- 0.35748 0.35796 0.36063 0.36073 0.36567 Eigenvalues --- 0.37101 0.40682 0.41683 0.42345 0.42697 Eigenvalues --- 0.42979 0.43727 0.44336 0.46089 0.46624 Eigenvalues --- 0.46747 0.46977 0.47637 0.47876 0.48021 Eigenvalues --- 0.48331 0.49297 0.50048 0.50540 0.52257 Eigenvalues --- 0.52567 0.53723 0.55701 0.56545 0.61371 Eigenvalues --- 0.63936 0.66785 1.32479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-3.54358576D-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= 2.81766881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003043 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.205663D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701441 2.596208 2 9 0 -3.549692 -0.999412 1.766640 3 9 0 -6.991877 -0.956885 -1.398859 4 8 0 -0.814834 0.236323 -1.265774 5 7 0 -2.119048 2.019098 0.700572 6 7 0 1.555735 -1.052734 0.249913 7 7 0 -1.848857 2.725704 -0.421729 8 7 0 -3.658631 3.572121 0.623460 9 7 0 8.633004 0.990643 -1.670353 10 6 0 -1.514116 -0.222436 -0.134673 11 6 0 -0.878728 -1.580938 0.288763 12 6 0 -1.367040 0.817491 1.003883 13 6 0 -2.998752 -0.433057 -0.467699 14 6 0 -0.818897 -2.561914 -0.886635 15 6 0 0.489461 -1.408492 0.897813 16 6 0 -3.943045 -0.805900 0.487404 17 6 0 -3.470904 -0.247745 -1.767056 18 6 0 2.658963 -0.984295 1.074908 19 6 0 -5.286149 -0.988201 0.208271 20 6 0 -4.810070 -0.420049 -2.100270 21 6 0 -3.203620 2.529751 1.300458 22 6 0 2.417500 -1.300435 2.383292 23 6 0 -5.695416 -0.787372 -1.100576 24 6 0 3.954000 -0.573949 0.498521 25 6 0 -2.799193 3.644531 -0.422065 26 6 0 5.152195 -0.726492 1.207418 27 6 0 3.990393 -0.016967 -0.785699 28 6 0 6.357601 -0.323721 0.655658 29 6 0 5.190408 0.387306 -1.349019 30 6 0 6.379633 0.236307 -0.627155 31 6 0 7.625816 0.653205 -1.204215 32 1 0 -1.530261 -1.997717 1.061592 33 1 0 -0.312869 1.081553 1.107256 34 1 0 -1.734979 0.429383 1.952517 35 1 0 -0.160208 -2.178893 -1.666828 36 1 0 -1.815023 -2.714672 -1.308647 37 1 0 -0.436372 -3.527145 -0.546775 38 1 0 -1.012608 1.183150 -1.366235 39 1 0 -2.758068 0.032894 -2.532528 40 1 0 -5.983065 -1.274480 0.985463 41 1 0 -5.163982 -0.273762 -3.113425 42 1 0 -3.612935 2.120644 2.212706 43 1 0 3.102403 -1.307244 3.218164 44 1 0 -2.866864 4.390490 -1.200685 45 1 0 5.152727 -1.174150 2.194954 46 1 0 3.064090 0.097115 -1.336006 47 1 0 7.280626 -0.446617 1.210544 48 1 0 5.210051 0.820220 -2.342699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599967 4.266383 6.292640 0.000000 5 N 5.073716 3.506373 6.083465 2.957326 0.000000 6 N 2.560116 5.326226 8.705705 3.094927 4.810745 7 N 5.960692 4.643090 6.400539 2.824647 1.353460 8 N 7.159180 4.713560 5.975969 4.773252 2.188183 9 N 9.348064 12.813716 15.748126 9.486534 11.058283 10 C 3.851086 2.891755 5.669519 1.406714 2.467398 11 C 2.834504 3.107465 6.372448 2.392301 3.829914 12 C 3.663058 2.940562 6.368703 2.407079 1.449612 13 C 5.014761 2.369928 4.133582 2.419605 2.855136 14 C 3.920882 4.115643 6.398763 2.823808 5.019491 15 C 1.745062 4.151742 7.838945 3.014583 4.311797 16 C 5.234196 1.352264 3.588337 3.734376 3.369424 17 C 6.251245 3.613616 3.610499 2.745963 3.613209 18 C 2.534357 6.247089 9.962881 4.363022 5.655960 19 C 6.542501 2.333222 2.343790 4.864661 4.395082 20 C 7.399936 4.108187 2.353817 4.133899 4.586475 21 C 5.942793 3.576603 5.813246 4.189470 1.340496 22 C 1.715573 6.006518 10.146875 5.111290 5.867803 23 C 7.497607 3.587481 1.341089 4.989521 4.889869 24 C 3.981632 7.621977 11.115706 5.148888 6.606559 25 C 7.097837 5.188438 6.301251 4.033039 2.089244 26 C 4.705682 8.724107 12.422731 6.530629 7.788846 27 C 4.968923 8.020755 11.039460 4.835787 6.609072 28 C 6.079666 9.992262 13.521483 7.446434 8.794566 29 C 6.287191 9.381880 12.256321 6.007717 7.764774 30 C 6.759469 10.288282 13.446804 7.222755 8.784576 31 C 8.190512 11.681143 14.707387 8.451163 10.022786 32 H 2.775304 2.360467 6.080000 3.304452 4.075759 33 H 3.334627 3.904130 7.419231 2.568590 2.075250 34 H 3.345912 2.317151 6.386583 3.352810 2.059629 35 H 4.387930 4.966737 6.945273 2.534294 5.202381 36 H 4.787612 3.925376 5.467886 3.116182 5.151502 37 H 3.827566 4.629695 7.092738 3.850180 5.928582 38 H 5.212960 4.584243 6.350785 0.972465 2.488918 39 H 6.458363 4.491678 4.493329 2.328564 3.847894 40 H 6.948920 2.570449 2.608363 5.836198 5.085219 41 H 8.352750 5.191101 2.597613 4.752798 5.392161 42 H 5.822805 3.152416 5.825104 4.845601 2.128041 43 H 2.452463 6.815574 11.105590 6.150857 6.683290 44 H 8.043918 6.190502 6.756436 4.633807 3.130097 45 H 4.439358 8.714705 12.667048 7.041155 8.081382 46 H 4.898131 7.387212 10.111248 3.882057 5.891230 47 H 6.780328 10.858665 14.518047 8.493234 9.731068 48 H 7.108233 9.845345 12.366729 6.148166 8.025864 6 7 8 9 10 6 N 0.000000 7 N 5.130198 0.000000 8 N 6.979859 2.254800 0.000000 9 N 7.612526 10.697612 12.767533 0.000000 10 C 3.203324 2.980936 4.424068 10.334115 0.000000 11 C 2.491409 4.471366 5.864631 10.046104 1.558378 12 C 3.550890 2.430184 3.603346 10.352893 1.548996 13 C 4.652130 3.361866 4.203275 11.780112 1.536037 14 C 3.034509 5.407019 6.926100 10.127848 2.553808 15 C 1.297412 4.929553 6.487561 8.869533 2.546974 16 C 5.509438 4.205279 4.389359 12.885670 2.574316 17 C 5.475698 3.644495 4.510121 12.167479 2.548398 18 C 1.379280 6.026977 7.802354 6.864838 4.411134 19 C 6.842315 5.099507 4.859809 14.184071 3.864225 20 C 6.815212 4.634873 4.968093 13.523724 3.842647 21 C 6.048909 2.199934 1.323592 12.300417 3.533916 22 C 2.314152 6.502287 7.984872 7.766181 4.791642 23 C 7.380611 5.253432 5.111358 14.449553 4.328439 24 C 2.458194 6.738524 8.669351 5.389345 5.515867 25 C 6.440593 1.321886 1.355359 11.802392 4.085028 26 C 3.736010 7.974114 9.820882 4.831786 6.818723 27 C 2.841279 6.461544 8.565912 4.832362 5.546682 28 C 4.873809 8.820754 10.747257 3.509321 7.911942 29 C 4.223879 7.475241 9.609330 3.509806 6.840838 30 C 5.069603 8.599264 10.651687 2.595181 7.922390 31 C 6.470750 9.730208 11.798271 1.159990 9.243864 32 H 3.327940 4.961094 5.978714 10.940099 2.140779 33 H 2.963426 2.720346 4.198942 9.367605 2.164664 34 H 3.990530 3.305011 3.917095 10.997058 2.197728 35 H 2.808308 5.334499 7.110453 9.347007 2.829892 36 H 4.068557 5.512301 6.830498 11.091504 2.771282 37 H 3.275044 6.411620 7.883653 10.194431 3.500351 38 H 3.769283 1.992706 4.082586 9.652325 1.934924 39 H 5.246853 3.540249 4.826738 11.463732 2.713360 40 H 7.577843 5.922275 5.387355 15.027096 4.725781 41 H 7.554696 5.218437 5.569669 13.929752 4.711382 42 H 6.374796 3.227741 2.152807 12.896436 3.924952 43 H 3.356705 7.350405 8.732255 7.730811 5.807803 44 H 7.161864 2.101101 2.150378 12.001104 4.923962 45 H 4.091000 8.430781 10.130978 5.633760 7.125989 46 H 2.472333 5.646453 7.817298 5.650043 4.743974 47 H 5.836486 9.801805 11.668859 3.492021 8.899851 48 H 4.856297 7.559707 9.748055 3.492520 7.153806 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910869 3.075599 0.000000 15 C 1.507521 2.900490 3.870881 2.495283 0.000000 16 C 3.167046 3.088357 1.393887 3.838211 4.492066 17 C 3.566955 3.638554 1.394847 3.628175 4.912570 18 C 3.672774 4.411369 5.890096 4.293255 2.217667 19 C 4.447828 4.387817 2.448940 4.861248 5.831790 20 C 4.744532 4.798097 2.438510 4.689344 6.168512 21 C 4.829743 2.528403 3.456383 6.032855 5.413939 22 C 3.915464 4.550947 6.181932 4.770537 2.436321 23 C 5.075479 5.073379 2.792502 5.193765 6.529322 24 C 4.940980 5.523129 7.020982 5.352682 3.585935 25 C 5.612396 3.475133 4.082723 6.531260 6.171739 26 C 6.160035 6.702665 8.326467 6.588457 4.722507 27 C 5.225784 5.709730 7.008738 5.442078 4.126389 28 C 7.353889 7.816246 9.424183 7.674002 5.972474 29 C 6.587164 6.980067 8.277201 6.709951 5.511084 30 C 7.538242 7.937821 9.403594 7.727626 6.302779 31 C 8.918949 9.261433 10.705319 9.041627 7.719889 32 H 1.093373 2.820526 2.635025 2.149406 2.110281 33 H 2.842356 1.091646 3.462441 4.184079 2.624486 34 H 2.746386 1.088997 2.863279 4.224672 3.072185 35 H 2.167523 4.191355 3.541636 1.090540 2.755534 36 H 2.171110 4.245546 2.704474 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224458 2.424209 2.713717 3.780614 3.754828 39 H 3.754471 3.880304 2.130390 3.633507 4.938752 40 H 5.160772 5.067975 3.424295 5.641885 6.474506 41 H 5.625566 5.706122 3.422494 5.392030 7.024176 42 H 4.987901 2.864176 3.752756 6.272074 5.568967 43 H 4.950324 5.421573 7.181495 5.813791 3.495962 44 H 6.467542 4.458241 4.880704 7.254565 7.021168 45 H 6.338572 6.920451 8.607297 6.861660 4.845983 46 H 4.582745 5.062503 6.147609 4.727574 3.726328 47 H 8.289236 8.742013 10.415483 8.629885 6.866071 48 H 7.054317 7.379549 8.512977 7.064501 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796656 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512033 4.146754 6.838807 4.231523 4.779849 22 C 6.655486 7.280580 1.367523 8.010894 8.550741 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900458 7.769713 1.475712 9.253983 9.142555 25 C 4.684215 4.172531 7.311527 5.295704 4.835372 26 C 9.124040 9.134250 2.510025 10.489319 10.501496 27 C 8.073577 7.529095 2.484006 9.380059 8.907229 28 C 10.313298 10.122985 3.780483 11.671273 11.503100 29 C 9.392345 8.694617 3.763632 10.680610 10.061101 30 C 10.434851 9.928079 4.269692 11.759585 11.305323 31 C 11.782576 11.147452 5.704860 13.092294 12.514234 32 H 2.751663 3.850941 4.310081 3.981705 4.821157 33 H 4.138221 4.472347 3.619470 5.461280 5.724321 34 H 2.923703 4.160188 4.698448 4.202707 5.157790 35 H 4.564611 3.834068 4.109976 5.586503 4.990252 36 H 3.376046 3.006295 5.356500 4.162986 3.855161 37 H 4.557571 4.631623 4.321694 5.525999 5.585393 38 H 3.997469 2.872514 4.912986 5.045492 4.186857 39 H 3.350781 1.082977 6.587298 3.865981 2.145394 40 H 2.151584 3.865424 8.647362 1.082440 3.409944 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413254 4.633352 7.090271 4.059843 5.146845 43 H 7.572762 8.317651 2.212348 8.917906 9.574972 44 H 5.568688 4.711568 8.037500 6.063697 5.265605 45 H 9.261987 9.535343 2.740330 10.627871 10.875429 46 H 7.296588 6.558268 2.673216 8.560911 7.928049 47 H 11.252680 11.158004 4.654811 12.618308 12.535834 48 H 9.717660 8.765323 4.630805 10.952080 10.099498 21 22 23 24 25 21 C 0.000000 22 C 6.887659 0.000000 23 C 4.793466 8.844205 0.000000 24 C 7.842677 2.537908 9.783347 0.000000 25 C 2.091263 7.715996 5.337626 8.015526 0.000000 26 C 8.968357 3.031608 11.090590 1.400527 9.218764 27 C 7.911489 3.763481 9.721500 1.400276 7.722517 28 C 9.998752 4.411699 12.189116 2.421695 10.037698 29 C 9.059223 4.946477 10.951838 2.422007 8.677700 30 C 10.040634 5.207962 12.127607 2.794165 9.793309 31 C 11.272600 6.619174 13.399299 4.229356 10.873849 32 H 4.832718 4.221127 4.846485 5.693969 5.970460 33 H 3.238989 3.841491 6.110582 4.617078 3.884518 34 H 2.644548 4.518951 5.146545 5.956951 4.136226 35 H 6.343380 4.880547 5.735459 4.918464 6.513520 36 H 6.019934 5.791781 4.337652 6.413281 6.495698 37 H 6.910566 4.657050 5.955719 5.393457 7.551914 38 H 3.704744 5.656217 5.087457 5.588551 3.184610 39 H 4.596150 7.261512 3.369174 7.389680 4.183261 40 H 4.721940 8.516108 2.161383 9.973621 6.026181 41 H 5.584359 9.420553 2.144243 9.811924 5.309301 42 H 1.080325 6.935346 4.875564 8.213268 3.150622 43 H 7.626667 1.079884 9.814448 2.942686 8.520573 44 H 3.135517 8.553129 5.900931 8.605645 1.080409 45 H 9.184093 2.744611 11.344264 2.162192 9.659271 46 H 7.221694 4.025469 8.807195 2.146568 6.913576 47 H 10.898912 5.074873 13.184652 3.404355 11.000257 48 H 9.326573 5.884769 11.093080 3.404982 8.707098 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803859 6.149267 8.073749 7.527734 8.391017 33 H 5.757254 4.827845 6.831830 6.066409 6.965070 34 H 7.023132 6.362149 8.230363 7.672216 8.516978 35 H 6.212277 4.762122 7.163620 5.942682 7.048662 36 H 7.669783 6.422924 8.738818 7.661590 8.736424 37 H 6.492529 5.654616 7.606960 6.901244 7.786396 38 H 6.948037 5.177579 7.789653 6.253885 7.489191 39 H 8.782717 6.971057 9.663702 8.043915 9.336456 40 H 11.150945 10.207264 12.381630 11.535070 12.558636 41 H 11.193665 9.449171 12.122515 10.524425 11.819338 42 H 9.270614 8.448101 10.383203 9.653455 10.557791 43 H 2.929508 4.299333 4.257943 5.300041 5.282922 44 H 9.812632 8.162099 10.524284 8.998173 10.153023 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279438 3.311501 0.000000 34 H 9.881272 2.593545 1.778255 0.000000 35 H 8.298009 3.058455 4.283615 4.731033 0.000000 36 H 10.024118 2.492618 4.743879 4.530638 1.775885 37 H 9.105296 2.474386 4.898078 4.856640 1.774421 38 H 8.656180 4.034877 2.572570 3.479095 3.481418 39 H 10.486861 4.306808 4.508516 4.617310 3.519988 40 H 13.918057 4.511799 6.141405 4.678096 6.462064 41 H 12.964693 5.797130 6.571478 6.157617 5.546162 42 H 11.838000 4.756416 3.632102 2.540626 6.742264 43 H 6.622844 5.156465 4.671869 5.293203 5.938649 44 H 11.138386 6.907503 4.774782 5.187891 7.120398 45 H 4.583639 6.828258 6.011990 7.076058 6.644558 46 H 4.597385 5.589711 4.282814 5.827165 3.960525 47 H 2.675785 8.947616 7.746427 9.088401 8.163704 48 H 2.675810 8.059887 6.517141 8.175272 6.187986 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979976 4.815645 0.000000 39 H 3.152196 4.691201 2.393733 0.000000 40 H 4.970882 6.179648 6.022946 4.948343 0.000000 41 H 4.520043 6.286691 4.733832 2.493973 4.298048 42 H 6.246014 7.042926 4.522103 5.254212 4.318624 43 H 6.830370 5.623669 6.644704 8.319348 9.355841 44 H 7.183409 8.308058 3.708464 4.557882 6.825090 45 H 7.949715 6.655201 7.500020 9.294446 11.201733 46 H 5.631398 5.100135 4.218987 5.944183 9.440419 47 H 9.706762 8.492931 8.835930 10.724547 13.291408 48 H 7.931986 7.348947 6.309254 8.009173 11.863823 41 42 43 44 45 41 H 0.000000 42 H 6.042069 0.000000 43 H 10.463757 7.606387 0.000000 44 H 5.539908 4.166540 9.360691 0.000000 45 H 11.637185 9.364445 2.295322 10.334865 0.000000 46 H 8.426027 7.827560 4.765938 7.323086 4.294904 47 H 13.175540 11.236762 4.714739 11.497094 2.454856 48 H 10.459989 10.014384 6.315970 8.904357 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833756 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9416959892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8995787136 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 1857. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1398 747. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1857. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3473 3275. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000602 -0.000003490 -0.000002323 2 9 0.000000403 -0.000002236 -0.000000397 3 9 -0.000000350 0.000002002 0.000000459 4 8 -0.000000334 0.000001763 0.000000565 5 7 0.000000313 -0.000001020 0.000003457 6 7 -0.000000240 -0.000000567 -0.000001527 7 7 -0.000000050 0.000000601 0.000004079 8 7 0.000000188 -0.000000607 0.000005562 9 7 -0.000000801 0.000001768 -0.000000340 10 6 -0.000000100 0.000000278 0.000000225 11 6 0.000000079 -0.000000561 -0.000001815 12 6 0.000000204 -0.000001342 0.000001499 13 6 -0.000000061 0.000000709 0.000000244 14 6 -0.000000303 0.000001182 -0.000002986 15 6 0.000000451 -0.000001012 -0.000001999 16 6 0.000000111 -0.000000569 -0.000000069 17 6 -0.000000367 0.000002393 0.000000546 18 6 0.000000173 -0.000001511 -0.000001864 19 6 -0.000000020 -0.000000153 -0.000000077 20 6 -0.000000495 0.000002859 0.000000656 21 6 0.000000391 -0.000001907 0.000004239 22 6 0.000000494 -0.000003208 -0.000001967 23 6 -0.000000225 0.000001543 0.000000501 24 6 0.000000100 -0.000000777 -0.000001571 25 6 0.000000063 0.000000666 0.000005422 26 6 0.000000291 -0.000001834 -0.000001949 27 6 -0.000000230 0.000000907 -0.000000769 28 6 0.000000188 -0.000001067 -0.000001722 29 6 -0.000000281 0.000001601 -0.000000606 30 6 -0.000000095 0.000000626 -0.000001045 31 6 0.000000255 0.000001509 -0.000000996 32 1 0.000000188 -0.000001357 -0.000002144 33 1 0.000000286 -0.000001535 0.000001584 34 1 0.000000488 -0.000002497 0.000001082 35 1 -0.000000425 0.000002169 -0.000002715 36 1 -0.000000372 0.000001741 -0.000003032 37 1 -0.000000213 0.000000705 -0.000004414 38 1 -0.000000239 0.000001706 0.000001918 39 1 -0.000000604 0.000003378 0.000000804 40 1 0.000000206 -0.000001167 -0.000000201 41 1 -0.000000716 0.000004211 0.000000929 42 1 0.000000571 -0.000002859 0.000003728 43 1 0.000000703 -0.000004337 -0.000002305 44 1 -0.000000141 0.000001642 0.000006531 45 1 0.000000468 -0.000003024 -0.000002611 46 1 -0.000000310 0.000001609 -0.000000465 47 1 0.000000262 -0.000001799 -0.000002114 48 1 -0.000000506 0.000002867 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006531 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000524 RMS 0.000000061 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 123 124 125 127 181 DE= 1.14D-11 DEPred=-1.21D-11 R=-9.43D-01 Trust test=-9.43D-01 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00297 0.00359 0.00478 0.00503 0.00566 Eigenvalues --- 0.00809 0.00990 0.01204 0.01490 0.01506 Eigenvalues --- 0.01712 0.01854 0.01920 0.02078 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02227 0.02246 0.02254 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02478 Eigenvalues --- 0.02516 0.02605 0.02786 0.03680 0.03969 Eigenvalues --- 0.05021 0.05165 0.05314 0.05515 0.05619 Eigenvalues --- 0.05699 0.05990 0.06395 0.06539 0.06941 Eigenvalues --- 0.08136 0.08359 0.08431 0.09329 0.12297 Eigenvalues --- 0.14641 0.15147 0.15508 0.15903 0.15975 Eigenvalues --- 0.15992 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16041 0.16110 0.16175 0.16476 0.16804 Eigenvalues --- 0.17324 0.19522 0.21708 0.22120 0.22226 Eigenvalues --- 0.22866 0.23163 0.23279 0.24069 0.24094 Eigenvalues --- 0.24662 0.24804 0.24901 0.24995 0.25095 Eigenvalues --- 0.25606 0.25886 0.26366 0.26977 0.27753 Eigenvalues --- 0.28783 0.29501 0.30061 0.31515 0.31816 Eigenvalues --- 0.32722 0.33303 0.33733 0.34508 0.34525 Eigenvalues --- 0.34598 0.34695 0.34878 0.35006 0.35215 Eigenvalues --- 0.35478 0.35492 0.35579 0.35617 0.35670 Eigenvalues --- 0.35748 0.35796 0.36063 0.36073 0.36564 Eigenvalues --- 0.37098 0.40683 0.41681 0.42334 0.42693 Eigenvalues --- 0.42978 0.43729 0.44337 0.46089 0.46614 Eigenvalues --- 0.46750 0.46980 0.47636 0.47876 0.48016 Eigenvalues --- 0.48337 0.49299 0.50045 0.50548 0.52258 Eigenvalues --- 0.52564 0.53725 0.55697 0.56547 0.61372 Eigenvalues --- 0.63942 0.66869 1.32538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-4.08275767D-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= 2.97268288D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003027 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13064 D102 0.02405 -0.00000 0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11917 -0.00000 0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 -0.00000 -0.00000 3.13695 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 3.12347 0.00000 0.00000 0.00000 0.00000 3.12347 D112 -0.01142 0.00000 0.00000 0.00000 0.00000 -0.01142 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 3.14001 0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 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=-1.322099D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701410 2.596214 2 9 0 -3.549698 -0.999444 1.766628 3 9 0 -6.991871 -0.956881 -1.398883 4 8 0 -0.814831 0.236338 -1.265757 5 7 0 -2.119059 2.019093 0.700594 6 7 0 1.555738 -1.052737 0.249912 7 7 0 -1.848854 2.725712 -0.421696 8 7 0 -3.658651 3.572107 0.623471 9 7 0 8.633011 0.990607 -1.670377 10 6 0 -1.514118 -0.222433 -0.134664 11 6 0 -0.878726 -1.580936 0.288765 12 6 0 -1.367052 0.817485 1.003902 13 6 0 -2.998751 -0.433055 -0.467700 14 6 0 -0.818893 -2.561905 -0.886637 15 6 0 0.489463 -1.408485 0.897814 16 6 0 -3.943046 -0.805915 0.487393 17 6 0 -3.470898 -0.247724 -1.767057 18 6 0 2.658965 -0.984285 1.074907 19 6 0 -5.286149 -0.988217 0.208252 20 6 0 -4.810063 -0.420028 -2.100277 21 6 0 -3.203646 2.529732 1.300466 22 6 0 2.417499 -1.300405 2.383296 23 6 0 -5.695411 -0.787369 -1.100593 24 6 0 3.954003 -0.573948 0.498516 25 6 0 -2.799196 3.644534 -0.422038 26 6 0 5.152194 -0.726453 1.207429 27 6 0 3.990402 -0.017013 -0.785724 28 6 0 6.357602 -0.323691 0.655664 29 6 0 5.190418 0.387249 -1.349049 30 6 0 6.379639 0.236289 -0.627169 31 6 0 7.625822 0.653177 -1.204235 32 1 0 -1.530256 -1.997720 1.061593 33 1 0 -0.312882 1.081549 1.107284 34 1 0 -1.734997 0.429370 1.952530 35 1 0 -0.160209 -2.178877 -1.666831 36 1 0 -1.815020 -2.714667 -1.308646 37 1 0 -0.436362 -3.527136 -0.546783 38 1 0 -1.012602 1.183167 -1.366209 39 1 0 -2.758061 0.032929 -2.532522 40 1 0 -5.983067 -1.274510 0.985437 41 1 0 -5.163971 -0.273725 -3.113431 42 1 0 -3.612973 2.120614 2.212703 43 1 0 3.102400 -1.307203 3.218170 44 1 0 -2.866858 4.390501 -1.200651 45 1 0 5.152723 -1.174074 2.194982 46 1 0 3.064103 0.097040 -1.336043 47 1 0 7.280622 -0.446558 1.210563 48 1 0 5.210066 0.820127 -2.342744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447601 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599950 4.266382 6.292640 0.000000 5 N 5.073691 3.506383 6.083463 2.957323 0.000000 6 N 2.560116 5.326232 8.705707 3.094925 4.810758 7 N 5.960661 4.643104 6.400547 2.824646 1.353460 8 N 7.159159 4.713572 5.975952 4.773243 2.188183 9 N 9.348065 12.813731 15.748122 9.486535 11.058313 10 C 3.851074 2.891754 5.669519 1.406714 2.467397 11 C 2.834504 3.107459 6.372452 2.392301 3.829913 12 C 3.663035 2.940566 6.368700 2.407079 1.449611 13 C 5.014756 2.369928 4.133583 2.419605 2.855135 14 C 3.920892 4.115628 6.398762 2.823812 5.019490 15 C 1.745063 4.151743 7.838949 3.014575 4.311795 16 C 5.234196 1.352264 3.588337 3.734375 3.369430 17 C 6.251243 3.613616 3.610499 2.745963 3.613202 18 C 2.534357 6.247095 9.962882 4.363014 5.655962 19 C 6.542505 2.333222 2.343790 4.864661 4.395085 20 C 7.399937 4.108187 2.353817 4.133899 4.586468 21 C 5.942775 3.576611 5.813227 4.189462 1.340495 22 C 1.715573 6.006521 10.146878 5.111274 5.867787 23 C 7.497610 3.587480 1.341089 4.989521 4.889867 24 C 3.981633 7.621987 11.115706 5.148883 6.606571 25 C 7.097808 5.188453 6.301251 4.033034 2.089245 26 C 4.705682 8.724113 12.422732 6.530620 7.788840 27 C 4.968924 8.020771 11.039458 4.835792 6.609114 28 C 6.079666 9.992270 13.521483 7.446427 8.794568 29 C 6.287192 9.381897 12.256318 6.007722 7.764819 30 C 6.759470 10.288296 13.446802 7.222755 8.784601 31 C 8.190514 11.681157 14.707384 8.451163 10.022815 32 H 2.775306 2.360460 6.080010 3.304453 4.075757 33 H 3.334592 3.904131 7.419229 2.568590 2.075250 34 H 3.345896 2.317155 6.386578 3.352811 2.059628 35 H 4.387940 4.966723 6.945263 2.534296 5.202380 36 H 4.787620 3.925354 5.467882 3.116191 5.151502 37 H 3.827585 4.629682 7.092741 3.850182 5.928581 38 H 5.212934 4.584246 6.350790 0.972465 2.488914 39 H 6.458360 4.491678 4.493329 2.328565 3.847883 40 H 6.948925 2.570449 2.608363 5.836198 5.085225 41 H 8.352752 5.191101 2.597613 4.752798 5.392151 42 H 5.822794 3.152419 5.825073 4.845593 2.128041 43 H 2.452463 6.815577 11.105594 6.150839 6.683268 44 H 8.043888 6.190519 6.756443 4.633802 3.130097 45 H 4.439358 8.714706 12.667052 7.041142 8.081357 46 H 4.898132 7.387232 10.111247 3.882070 5.891294 47 H 6.780327 10.858670 14.518047 8.493225 9.731059 48 H 7.108235 9.845366 12.366725 6.148177 8.025926 6 7 8 9 10 6 N 0.000000 7 N 5.130203 0.000000 8 N 6.979870 2.254800 0.000000 9 N 7.612526 10.697630 12.767570 0.000000 10 C 3.203329 2.980938 4.424062 10.334123 0.000000 11 C 2.491409 4.471366 5.864628 10.046104 1.558379 12 C 3.550906 2.430183 3.603346 10.352922 1.548996 13 C 4.652133 3.361872 4.203266 11.780116 1.536037 14 C 3.034503 5.407022 6.926093 10.127837 2.553808 15 C 1.297411 4.929546 6.487559 8.869533 2.546972 16 C 5.509442 4.205291 4.389360 12.885677 2.574315 17 C 5.475699 3.644495 4.510098 12.167474 2.548399 18 C 1.379280 6.026967 7.802358 6.864839 4.411134 19 C 6.842318 5.099519 4.859806 14.184075 3.864225 20 C 6.815213 4.634876 4.968068 13.523717 3.842647 21 C 6.048924 2.199934 1.323593 12.300458 3.533909 22 C 2.314152 6.502259 7.984859 7.766182 4.791634 23 C 7.380613 5.253440 5.111342 14.449551 4.328439 24 C 2.458194 6.738524 8.669365 5.389345 5.515870 25 C 6.440599 1.321886 1.355359 11.802416 4.085026 26 C 3.736013 7.974093 9.820877 4.831786 6.818721 27 C 2.841277 6.461576 8.565958 4.832362 5.546694 28 C 4.873811 8.820741 10.747260 3.509321 7.911943 29 C 4.223877 7.475276 9.609380 3.509806 6.840851 30 C 5.069603 8.599276 10.651716 2.595181 7.922398 31 C 6.470750 9.730224 11.798305 1.159990 9.243873 32 H 3.327939 4.961094 5.978711 10.940098 2.140779 33 H 2.963444 2.720342 4.198944 9.367640 2.164664 34 H 3.990550 3.305011 3.917096 10.997092 2.197729 35 H 2.808304 5.334499 7.110444 9.346997 2.829891 36 H 4.068553 5.512309 6.830489 11.091494 2.771283 37 H 3.275033 6.411621 7.883647 10.194410 3.500352 38 H 3.769281 1.992704 4.082578 9.652328 1.934924 39 H 5.246854 3.540244 4.826711 11.463724 2.713361 40 H 7.577847 5.922290 5.387358 15.027103 4.725780 41 H 7.554696 5.218435 5.569637 13.929740 4.711382 42 H 6.374816 3.227741 2.152807 12.896486 3.924944 43 H 3.356706 7.350370 8.732236 7.730814 5.807793 44 H 7.161866 2.101101 2.150378 12.001121 4.923961 45 H 4.091005 8.430742 10.130952 5.633760 7.125983 46 H 2.472327 5.646511 7.817366 5.650042 4.743994 47 H 5.836489 9.801781 11.668850 3.492022 8.899849 48 H 4.856294 7.559764 9.748126 3.492520 7.153824 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900491 3.870882 2.495284 0.000000 16 C 3.167044 3.088358 1.393887 3.838202 4.492068 17 C 3.566961 3.638551 1.394847 3.628181 4.912572 18 C 3.672774 4.411375 5.890097 4.293255 2.217667 19 C 4.447828 4.387817 2.448940 4.861239 5.831793 20 C 4.744538 4.798093 2.438510 4.689349 6.168515 21 C 4.829740 2.528403 3.456371 6.032847 5.413940 22 C 3.915464 4.550936 6.181928 4.770543 2.436321 23 C 5.075482 5.073376 2.792502 5.193763 6.529325 24 C 4.940980 5.523145 7.020984 5.352678 3.585935 25 C 5.612395 3.475132 4.082724 6.531258 6.171733 26 C 6.160038 6.702666 8.326466 6.588466 4.722508 27 C 5.225781 5.709769 7.008744 5.442057 4.126387 28 C 7.353891 7.816254 9.424183 7.674006 5.972475 29 C 6.587161 6.980107 8.277208 6.709930 5.511083 30 C 7.538242 7.937846 9.403597 7.727618 6.302779 31 C 8.918949 9.261460 10.705323 9.041617 7.719889 32 H 1.093373 2.820522 2.635031 2.149406 2.110281 33 H 2.842354 1.091646 3.462440 4.184080 2.624482 34 H 2.746388 1.088997 2.863278 4.224671 3.072192 35 H 2.167523 4.191357 3.541629 1.090540 2.755536 36 H 2.171109 4.245545 2.704471 1.092564 3.447495 37 H 2.163682 4.706011 4.018137 1.092475 2.726297 38 H 3.224457 2.424208 2.713720 3.780618 3.754818 39 H 3.754480 3.880300 2.130390 3.633521 4.938754 40 H 5.160770 5.067976 3.424295 5.641874 6.474510 41 H 5.625573 5.706117 3.422494 5.392039 7.024179 42 H 4.987897 2.864176 3.752739 6.272063 5.568973 43 H 4.950324 5.421557 7.181491 5.813800 3.495962 44 H 6.467541 4.458241 4.880707 7.254565 7.021160 45 H 6.338578 6.920437 8.607294 6.861680 4.845987 46 H 4.582739 5.062560 6.147618 4.727538 3.726324 47 H 8.289239 8.742012 10.415482 8.629896 6.866073 48 H 7.054312 7.379601 8.512985 7.064470 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630501 6.796654 0.000000 19 C 1.383863 2.783039 7.992243 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512029 4.146732 6.838816 4.231515 4.779824 22 C 6.655487 7.280576 1.367523 8.010897 8.550740 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900463 7.769710 1.475712 9.253987 9.142553 25 C 4.684224 4.172521 7.311520 5.295713 4.835363 26 C 9.124043 9.134247 2.510026 10.489322 10.501494 27 C 8.073586 7.529093 2.484006 9.380065 8.907225 28 C 10.313302 10.122981 3.780484 11.671276 11.503096 29 C 9.392355 8.694615 3.763632 10.680616 10.061096 30 C 10.434858 9.928076 4.269693 11.759590 11.305318 31 C 11.782584 11.147448 5.704861 13.092299 12.514228 32 H 2.751665 3.850953 4.310081 3.981710 4.821169 33 H 4.138222 4.472345 3.619474 5.461279 5.724318 34 H 2.923703 4.160185 4.698462 4.202706 5.157786 35 H 4.564599 3.834066 4.109978 5.586490 4.990248 36 H 3.376031 3.006306 5.356500 4.162973 3.855169 37 H 4.557564 4.631632 4.321692 5.525995 5.585402 38 H 3.997473 2.872516 4.912972 5.045497 4.186860 39 H 3.350781 1.082977 6.587294 3.865981 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413241 4.633324 7.090288 4.059823 5.146813 43 H 7.572763 8.317646 2.212349 8.917909 9.574969 44 H 5.568699 4.711561 8.037488 6.063710 5.265601 45 H 9.261988 9.535340 2.740331 10.627873 10.875428 46 H 7.296601 6.558267 2.673215 8.560919 7.928045 47 H 11.252682 11.157999 4.654811 12.618310 12.535830 48 H 9.717672 8.765321 4.630805 10.952087 10.099492 21 22 23 24 25 21 C 0.000000 22 C 6.887652 0.000000 23 C 4.793447 8.844207 0.000000 24 C 7.842697 2.537909 9.783347 0.000000 25 C 2.091263 7.715972 5.337627 8.015529 0.000000 26 C 8.968359 3.031607 11.090591 1.400527 9.218746 27 C 7.911538 3.763483 9.721500 1.400276 7.722553 28 C 9.998762 4.411699 12.189116 2.421695 10.037688 29 C 9.059276 4.946480 10.951837 2.422008 8.677741 30 C 10.040668 5.207963 12.127606 2.794166 9.793325 31 C 11.272638 6.619176 13.399297 4.229356 10.873870 32 H 4.832713 4.221128 4.846495 5.693969 5.970460 33 H 3.238992 3.841470 6.110580 4.617096 3.884517 34 H 2.644549 4.518950 5.146542 5.956973 4.136227 35 H 6.343372 4.880555 5.735450 4.918462 6.513515 36 H 6.019923 5.791787 4.337649 6.413278 6.495699 37 H 6.910560 4.657061 5.955721 5.393448 7.551913 38 H 3.704736 5.656192 5.087462 5.588543 3.184604 39 H 4.596125 7.261506 3.369174 7.389675 4.183243 40 H 4.721937 8.516114 2.161383 9.973627 6.026194 41 H 5.584330 9.420551 2.144243 9.811919 5.309286 42 H 1.080325 6.935349 4.875534 8.213296 3.150623 43 H 7.626656 1.079884 9.814449 2.942687 8.520542 44 H 3.135518 8.553100 5.900937 8.605642 1.080409 45 H 9.184075 2.744608 11.344266 2.162193 9.659233 46 H 7.221762 4.025473 8.807196 2.146568 6.913637 47 H 10.898911 5.074872 13.184651 3.404355 11.000234 48 H 9.326643 5.884772 11.093079 3.404982 8.707161 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149264 8.073750 7.527731 8.391016 33 H 5.757252 4.827895 6.831838 6.066460 6.965101 34 H 7.023140 6.362192 8.230378 7.672260 8.517010 35 H 6.212288 4.762098 7.163627 5.942659 7.048655 36 H 7.669791 6.422905 8.738823 7.661572 8.736417 37 H 6.492538 5.654582 7.606963 6.901210 7.786379 38 H 6.948019 5.177590 7.789640 6.253898 7.489191 39 H 8.782712 6.971052 9.663696 8.043909 9.336450 40 H 11.150950 10.207272 12.381636 11.535079 12.558643 41 H 11.193662 9.449163 12.122509 10.524415 11.819330 42 H 9.270626 8.448155 10.383225 9.653514 10.557834 43 H 2.929506 4.299338 4.257942 5.300046 5.282925 44 H 9.812607 8.162129 10.524266 8.998208 10.153032 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279472 3.311492 0.000000 34 H 9.881306 2.593541 1.778255 0.000000 35 H 8.298000 3.058455 4.283620 4.731035 0.000000 36 H 10.024110 2.492617 4.743879 4.530634 1.775885 37 H 9.105278 2.474387 4.898077 4.856641 1.774421 38 H 8.656182 4.034877 2.572567 3.479094 3.481420 39 H 10.486853 4.306821 4.508513 4.617306 3.519992 40 H 13.918064 4.511802 6.141405 4.678095 6.462050 41 H 12.964683 5.797144 6.571474 6.157611 5.546161 42 H 11.838047 4.756410 3.632108 2.540628 6.742254 43 H 6.622847 5.156466 4.671844 5.293197 5.938659 44 H 11.138399 6.907504 4.774780 5.187892 7.120393 45 H 4.583639 6.828263 6.011968 7.076051 6.644582 46 H 4.597385 5.589706 4.282888 5.827222 3.960481 47 H 2.675786 8.947618 7.746424 9.088408 8.163718 48 H 2.675810 8.059883 6.517207 8.175327 6.187950 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979987 4.815648 0.000000 39 H 3.152218 4.691216 2.393734 0.000000 40 H 4.970864 6.179640 6.022951 4.948343 0.000000 41 H 4.520057 6.286704 4.733835 2.493972 4.298048 42 H 6.245996 7.042918 4.522095 5.254184 4.318610 43 H 6.830376 5.623684 6.644675 8.319340 9.355847 44 H 7.183413 8.308057 3.708459 4.557866 6.825107 45 H 7.949735 6.655228 7.499993 9.294442 11.201737 46 H 5.631366 5.100082 4.219016 5.944179 9.440429 47 H 9.706773 8.492943 8.835911 10.724540 13.291412 48 H 7.931957 7.348899 6.309279 8.009166 11.863832 41 42 43 44 45 41 H 0.000000 42 H 6.042033 0.000000 43 H 10.463754 7.606387 0.000000 44 H 5.539897 4.166541 9.360654 0.000000 45 H 11.637185 9.364438 2.295313 10.334820 0.000000 46 H 8.426018 7.827630 4.765944 7.323143 4.294904 47 H 13.175535 11.236773 4.714736 11.497062 2.454856 48 H 10.459977 10.014458 6.315976 8.904417 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9419010410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8997837447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1629 979. 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 3610 233. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000510 -0.000003436 -0.000002260 2 9 0.000000367 -0.000002274 -0.000000375 3 9 -0.000000330 0.000001993 0.000000452 4 8 -0.000000220 0.000001548 0.000000656 5 7 0.000000147 -0.000000780 0.000003082 6 7 0.000000273 -0.000000252 -0.000001705 7 7 0.000000006 0.000000544 0.000004172 8 7 0.000000304 -0.000000879 0.000005713 9 7 0.000000068 0.000002061 -0.000000743 10 6 0.000000034 0.000000105 0.000000125 11 6 -0.000000010 -0.000000232 -0.000001705 12 6 0.000000312 -0.000001288 0.000001506 13 6 -0.000000155 0.000000616 0.000000232 14 6 -0.000000231 0.000001132 -0.000003125 15 6 -0.000000072 -0.000001420 -0.000001711 16 6 0.000000091 -0.000000557 -0.000000026 17 6 -0.000000435 0.000002373 0.000000616 18 6 0.000000278 -0.000001526 -0.000001708 19 6 0.000000065 -0.000000168 0.000000113 20 6 -0.000000469 0.000002858 0.000000669 21 6 0.000000365 -0.000001439 0.000004104 22 6 0.000000533 -0.000003254 -0.000002298 23 6 -0.000000296 0.000001592 0.000000285 24 6 0.000000110 -0.000000815 -0.000001511 25 6 -0.000000026 0.000000550 0.000005636 26 6 0.000000241 -0.000001695 -0.000002069 27 6 -0.000000118 0.000000870 -0.000000855 28 6 0.000000115 -0.000001070 -0.000001799 29 6 -0.000000291 0.000001591 -0.000000515 30 6 -0.000000158 0.000000601 -0.000001008 31 6 -0.000000709 0.000001183 -0.000000552 32 1 0.000000202 -0.000001412 -0.000002169 33 1 0.000000296 -0.000001430 0.000001633 34 1 0.000000446 -0.000002597 0.000001071 35 1 -0.000000440 0.000002151 -0.000002702 36 1 -0.000000361 0.000001731 -0.000003037 37 1 -0.000000215 0.000000689 -0.000004417 38 1 -0.000000297 0.000001865 0.000001888 39 1 -0.000000535 0.000003362 0.000000779 40 1 0.000000192 -0.000001158 -0.000000182 41 1 -0.000000704 0.000004187 0.000000943 42 1 0.000000573 -0.000002825 0.000003726 43 1 0.000000710 -0.000004355 -0.000002308 44 1 -0.000000149 0.000001608 0.000006544 45 1 0.000000485 -0.000003090 -0.000002590 46 1 -0.000000280 0.000001662 -0.000000445 47 1 0.000000280 -0.000001848 -0.000002145 48 1 -0.000000501 0.000002928 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006544 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000477 RMS 0.000000055 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 123 124 125 127 182 DE= -3.59D-11 DEPred=-1.32D-11 R= 2.72D+00 Trust test= 2.72D+00 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00282 0.00342 0.00482 0.00503 0.00568 Eigenvalues --- 0.00813 0.00997 0.01204 0.01496 0.01506 Eigenvalues --- 0.01713 0.01855 0.01923 0.02078 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02228 0.02246 0.02254 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02478 Eigenvalues --- 0.02515 0.02610 0.02790 0.03683 0.03974 Eigenvalues --- 0.05024 0.05167 0.05309 0.05514 0.05619 Eigenvalues --- 0.05699 0.05993 0.06400 0.06539 0.06938 Eigenvalues --- 0.08139 0.08368 0.08431 0.09330 0.12300 Eigenvalues --- 0.14641 0.15146 0.15512 0.15903 0.15975 Eigenvalues --- 0.15992 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16042 0.16110 0.16173 0.16476 0.16795 Eigenvalues --- 0.17322 0.19525 0.21684 0.22115 0.22226 Eigenvalues --- 0.22866 0.23167 0.23278 0.24068 0.24095 Eigenvalues --- 0.24669 0.24813 0.24903 0.24995 0.25093 Eigenvalues --- 0.25605 0.25887 0.26366 0.26978 0.27759 Eigenvalues --- 0.28783 0.29502 0.30066 0.31519 0.31817 Eigenvalues --- 0.32722 0.33303 0.33733 0.34508 0.34525 Eigenvalues --- 0.34598 0.34696 0.34879 0.35009 0.35216 Eigenvalues --- 0.35478 0.35492 0.35579 0.35617 0.35670 Eigenvalues --- 0.35749 0.35796 0.36063 0.36073 0.36567 Eigenvalues --- 0.37103 0.40682 0.41686 0.42343 0.42696 Eigenvalues --- 0.42980 0.43728 0.44336 0.46089 0.46625 Eigenvalues --- 0.46747 0.46977 0.47637 0.47876 0.48021 Eigenvalues --- 0.48333 0.49297 0.50049 0.50543 0.52257 Eigenvalues --- 0.52568 0.53722 0.55701 0.56546 0.61372 Eigenvalues --- 0.63936 0.66802 1.32493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-3.32623988D-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= 2.82016977D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002962 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 -0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91076 A14 1.92111 -0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96069 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 -0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 0.00000 0.00000 -0.00000 -0.00000 1.91847 A33 1.90018 -0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 -0.00000 0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18401 0.00000 0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A44 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A45 2.00376 -0.00000 0.00000 0.00000 0.00000 2.00376 A46 2.07385 -0.00000 0.00000 0.00000 0.00000 2.07385 A47 2.20548 0.00000 0.00000 -0.00000 -0.00000 2.20548 A48 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 A49 2.11168 0.00000 0.00000 -0.00000 -0.00000 2.11168 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06630 0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12003 -0.00000 0.00000 0.00000 0.00000 2.12003 A53 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A54 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21416 -0.00000 0.00000 -0.00000 -0.00000 2.21416 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11087 -0.00000 0.00000 0.00000 0.00000 2.11087 A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25126 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08399 -0.00000 0.00000 0.00000 0.00000 2.08399 A62 2.13095 -0.00000 0.00000 -0.00000 -0.00000 2.13095 A63 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00264 0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12366 -0.00000 0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 -0.00000 0.00000 -0.00000 -0.00000 2.15687 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A74 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A75 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A76 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A77 2.09560 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0.00000 0.00000 0.00000 0.00933 D104 -3.11917 0.00000 0.00000 0.00000 0.00000 -3.11917 D105 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D106 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13695 0.00000 0.00000 0.00000 0.00000 3.13695 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 3.12347 -0.00000 0.00000 -0.00000 -0.00000 3.12347 D112 -0.01142 -0.00000 0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 -0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 -0.00000 0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.139239D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701440 2.596208 2 9 0 -3.549692 -0.999413 1.766639 3 9 0 -6.991877 -0.956885 -1.398859 4 8 0 -0.814834 0.236323 -1.265773 5 7 0 -2.119048 2.019098 0.700572 6 7 0 1.555735 -1.052734 0.249913 7 7 0 -1.848857 2.725704 -0.421728 8 7 0 -3.658631 3.572121 0.623460 9 7 0 8.633004 0.990642 -1.670354 10 6 0 -1.514116 -0.222436 -0.134672 11 6 0 -0.878728 -1.580938 0.288763 12 6 0 -1.367040 0.817491 1.003884 13 6 0 -2.998752 -0.433057 -0.467699 14 6 0 -0.818897 -2.561914 -0.886635 15 6 0 0.489461 -1.408492 0.897813 16 6 0 -3.943045 -0.805900 0.487404 17 6 0 -3.470903 -0.247745 -1.767056 18 6 0 2.658963 -0.984295 1.074908 19 6 0 -5.286149 -0.988201 0.208270 20 6 0 -4.810070 -0.420049 -2.100270 21 6 0 -3.203621 2.529751 1.300458 22 6 0 2.417500 -1.300434 2.383292 23 6 0 -5.695415 -0.787372 -1.100577 24 6 0 3.954000 -0.573949 0.498520 25 6 0 -2.799193 3.644531 -0.422064 26 6 0 5.152194 -0.726491 1.207418 27 6 0 3.990393 -0.016968 -0.785700 28 6 0 6.357601 -0.323720 0.655658 29 6 0 5.190408 0.387304 -1.349020 30 6 0 6.379633 0.236307 -0.627155 31 6 0 7.625816 0.653204 -1.204216 32 1 0 -1.530261 -1.997718 1.061592 33 1 0 -0.312869 1.081553 1.107256 34 1 0 -1.734980 0.429383 1.952518 35 1 0 -0.160208 -2.178892 -1.666828 36 1 0 -1.815023 -2.714672 -1.308647 37 1 0 -0.436372 -3.527145 -0.546775 38 1 0 -1.012608 1.183150 -1.366235 39 1 0 -2.758068 0.032895 -2.532528 40 1 0 -5.983065 -1.274481 0.985462 41 1 0 -5.163981 -0.273762 -3.113425 42 1 0 -3.612936 2.120644 2.212706 43 1 0 3.102403 -1.307243 3.218165 44 1 0 -2.866863 4.390491 -1.200684 45 1 0 5.152727 -1.174149 2.194955 46 1 0 3.064090 0.097114 -1.336007 47 1 0 7.280626 -0.446616 1.210544 48 1 0 5.210051 0.820218 -2.342700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755258 4.676626 0.000000 4 O 4.599966 4.266382 6.292640 0.000000 5 N 5.073716 3.506373 6.083465 2.957326 0.000000 6 N 2.560116 5.326226 8.705705 3.094927 4.810745 7 N 5.960691 4.643090 6.400539 2.824647 1.353460 8 N 7.159180 4.713560 5.975968 4.773252 2.188183 9 N 9.348064 12.813716 15.748126 9.486534 11.058284 10 C 3.851085 2.891755 5.669519 1.406714 2.467398 11 C 2.834504 3.107465 6.372448 2.392301 3.829914 12 C 3.663057 2.940562 6.368703 2.407079 1.449612 13 C 5.014760 2.369928 4.133582 2.419605 2.855136 14 C 3.920882 4.115643 6.398763 2.823808 5.019491 15 C 1.745062 4.151742 7.838945 3.014582 4.311797 16 C 5.234196 1.352264 3.588337 3.734376 3.369425 17 C 6.251245 3.613616 3.610499 2.745963 3.613209 18 C 2.534357 6.247089 9.962881 4.363022 5.655960 19 C 6.542502 2.333222 2.343790 4.864661 4.395082 20 C 7.399936 4.108187 2.353817 4.133899 4.586475 21 C 5.942793 3.576603 5.813246 4.189470 1.340496 22 C 1.715573 6.006518 10.146875 5.111290 5.867803 23 C 7.497607 3.587481 1.341089 4.989521 4.889869 24 C 3.981632 7.621977 11.115706 5.148888 6.606559 25 C 7.097836 5.188438 6.301251 4.033039 2.089244 26 C 4.705682 8.724107 12.422731 6.530629 7.788846 27 C 4.968923 8.020756 11.039460 4.835787 6.609073 28 C 6.079666 9.992262 13.521483 7.446434 8.794566 29 C 6.287191 9.381880 12.256321 6.007717 7.764775 30 C 6.759469 10.288283 13.446803 7.222755 8.784577 31 C 8.190512 11.681143 14.707387 8.451163 10.022787 32 H 2.775304 2.360467 6.080000 3.304452 4.075759 33 H 3.334626 3.904130 7.419231 2.568590 2.075250 34 H 3.345912 2.317151 6.386582 3.352810 2.059629 35 H 4.387930 4.966737 6.945272 2.534294 5.202380 36 H 4.787612 3.925376 5.467885 3.116182 5.151502 37 H 3.827567 4.629695 7.092738 3.850180 5.928582 38 H 5.212959 4.584243 6.350785 0.972465 2.488918 39 H 6.458363 4.491678 4.493329 2.328564 3.847894 40 H 6.948920 2.570449 2.608363 5.836198 5.085219 41 H 8.352750 5.191101 2.597613 4.752798 5.392161 42 H 5.822804 3.152416 5.825103 4.845601 2.128041 43 H 2.452463 6.815574 11.105591 6.150857 6.683289 44 H 8.043918 6.190503 6.756437 4.633807 3.130097 45 H 4.439358 8.714705 12.667049 7.041155 8.081381 46 H 4.898131 7.387212 10.111248 3.882057 5.891231 47 H 6.780328 10.858665 14.518047 8.493234 9.731068 48 H 7.108233 9.845346 12.366729 6.148166 8.025865 6 7 8 9 10 6 N 0.000000 7 N 5.130198 0.000000 8 N 6.979859 2.254800 0.000000 9 N 7.612526 10.697612 12.767534 0.000000 10 C 3.203324 2.980936 4.424067 10.334115 0.000000 11 C 2.491409 4.471366 5.864631 10.046104 1.558378 12 C 3.550890 2.430184 3.603346 10.352894 1.548996 13 C 4.652130 3.361866 4.203275 11.780112 1.536037 14 C 3.034509 5.407019 6.926100 10.127848 2.553808 15 C 1.297412 4.929553 6.487561 8.869533 2.546974 16 C 5.509438 4.205279 4.389359 12.885670 2.574316 17 C 5.475698 3.644495 4.510120 12.167478 2.548398 18 C 1.379280 6.026977 7.802354 6.864838 4.411134 19 C 6.842315 5.099507 4.859808 14.184071 3.864225 20 C 6.815212 4.634873 4.968092 13.523724 3.842647 21 C 6.048910 2.199934 1.323592 12.300418 3.533916 22 C 2.314152 6.502286 7.984872 7.766181 4.791642 23 C 7.380611 5.253433 5.111357 14.449553 4.328439 24 C 2.458194 6.738524 8.669352 5.389345 5.515867 25 C 6.440593 1.321886 1.355359 11.802393 4.085028 26 C 3.736010 7.974113 9.820882 4.831786 6.818723 27 C 2.841279 6.461545 8.565913 4.832362 5.546682 28 C 4.873809 8.820754 10.747257 3.509321 7.911942 29 C 4.223879 7.475241 9.609331 3.509806 6.840839 30 C 5.069603 8.599264 10.651688 2.595181 7.922390 31 C 6.470750 9.730209 11.798272 1.159990 9.243864 32 H 3.327940 4.961094 5.978714 10.940099 2.140779 33 H 2.963427 2.720346 4.198942 9.367605 2.164664 34 H 3.990530 3.305011 3.917095 10.997058 2.197728 35 H 2.808308 5.334499 7.110453 9.347007 2.829892 36 H 4.068557 5.512301 6.830498 11.091504 2.771282 37 H 3.275044 6.411620 7.883653 10.194430 3.500351 38 H 3.769283 1.992706 4.082586 9.652325 1.934924 39 H 5.246853 3.540249 4.826738 11.463732 2.713360 40 H 7.577843 5.922275 5.387355 15.027096 4.725781 41 H 7.554696 5.218436 5.569668 13.929752 4.711382 42 H 6.374796 3.227741 2.152807 12.896437 3.924952 43 H 3.356705 7.350404 8.732254 7.730811 5.807802 44 H 7.161864 2.101101 2.150378 12.001105 4.923962 45 H 4.091000 8.430780 10.130978 5.633760 7.125989 46 H 2.472333 5.646454 7.817300 5.650043 4.743974 47 H 5.836486 9.801805 11.668859 3.492021 8.899851 48 H 4.856297 7.559708 9.748056 3.492520 7.153806 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910869 3.075598 0.000000 15 C 1.507521 2.900490 3.870881 2.495283 0.000000 16 C 3.167046 3.088357 1.393887 3.838211 4.492066 17 C 3.566955 3.638554 1.394847 3.628175 4.912570 18 C 3.672774 4.411369 5.890096 4.293255 2.217667 19 C 4.447828 4.387817 2.448940 4.861248 5.831791 20 C 4.744532 4.798096 2.438510 4.689344 6.168512 21 C 4.829743 2.528403 3.456382 6.032854 5.413939 22 C 3.915464 4.550947 6.181931 4.770537 2.436321 23 C 5.075479 5.073379 2.792502 5.193765 6.529322 24 C 4.940980 5.523130 7.020982 5.352682 3.585935 25 C 5.612396 3.475133 4.082723 6.531260 6.171739 26 C 6.160036 6.702665 8.326467 6.588458 4.722507 27 C 5.225784 5.709730 7.008738 5.442078 4.126389 28 C 7.353889 7.816246 9.424183 7.674002 5.972474 29 C 6.587164 6.980068 8.277202 6.709951 5.511084 30 C 7.538242 7.937821 9.403594 7.727626 6.302779 31 C 8.918949 9.261433 10.705319 9.041627 7.719889 32 H 1.093373 2.820526 2.635025 2.149406 2.110281 33 H 2.842356 1.091646 3.462441 4.184079 2.624486 34 H 2.746386 1.088997 2.863279 4.224672 3.072185 35 H 2.167523 4.191355 3.541636 1.090540 2.755534 36 H 2.171110 4.245546 2.704474 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224458 2.424209 2.713717 3.780614 3.754828 39 H 3.754472 3.880304 2.130390 3.633507 4.938752 40 H 5.160772 5.067976 3.424295 5.641885 6.474506 41 H 5.625566 5.706122 3.422494 5.392030 7.024176 42 H 4.987901 2.864176 3.752755 6.272074 5.568967 43 H 4.950324 5.421572 7.181495 5.813792 3.495962 44 H 6.467542 4.458241 4.880704 7.254565 7.021168 45 H 6.338573 6.920451 8.607297 6.861661 4.845983 46 H 4.582745 5.062504 6.147609 4.727574 3.726328 47 H 8.289236 8.742013 10.415483 8.629885 6.866071 48 H 7.054317 7.379550 8.512977 7.064500 6.144269 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796656 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512033 4.146754 6.838807 4.231523 4.779848 22 C 6.655486 7.280580 1.367523 8.010894 8.550741 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900458 7.769713 1.475712 9.253983 9.142555 25 C 4.684215 4.172531 7.311527 5.295705 4.835371 26 C 9.124040 9.134250 2.510025 10.489319 10.501496 27 C 8.073577 7.529095 2.484006 9.380059 8.907229 28 C 10.313298 10.122985 3.780483 11.671273 11.503100 29 C 9.392346 8.694617 3.763632 10.680610 10.061101 30 C 10.434851 9.928079 4.269692 11.759585 11.305323 31 C 11.782576 11.147452 5.704860 13.092294 12.514233 32 H 2.751663 3.850942 4.310081 3.981705 4.821157 33 H 4.138221 4.472347 3.619470 5.461280 5.724321 34 H 2.923703 4.160188 4.698448 4.202707 5.157790 35 H 4.564611 3.834068 4.109976 5.586502 4.990252 36 H 3.376046 3.006295 5.356500 4.162986 3.855161 37 H 4.557571 4.631623 4.321694 5.525999 5.585394 38 H 3.997469 2.872514 4.912986 5.045492 4.186857 39 H 3.350781 1.082977 6.587298 3.865981 2.145394 40 H 2.151584 3.865424 8.647362 1.082440 3.409944 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413253 4.633351 7.090271 4.059843 5.146844 43 H 7.572762 8.317651 2.212348 8.917906 9.574971 44 H 5.568688 4.711568 8.037499 6.063697 5.265605 45 H 9.261987 9.535343 2.740330 10.627871 10.875429 46 H 7.296589 6.558268 2.673216 8.560911 7.928049 47 H 11.252680 11.158003 4.654811 12.618308 12.535833 48 H 9.717660 8.765323 4.630805 10.952080 10.099498 21 22 23 24 25 21 C 0.000000 22 C 6.887659 0.000000 23 C 4.793466 8.844205 0.000000 24 C 7.842678 2.537908 9.783347 0.000000 25 C 2.091263 7.715996 5.337626 8.015526 0.000000 26 C 8.968357 3.031608 11.090590 1.400527 9.218764 27 C 7.911490 3.763481 9.721500 1.400276 7.722518 28 C 9.998752 4.411699 12.189116 2.421695 10.037698 29 C 9.059224 4.946477 10.951838 2.422007 8.677701 30 C 10.040635 5.207962 12.127607 2.794165 9.793309 31 C 11.272601 6.619174 13.399299 4.229356 10.873849 32 H 4.832718 4.221127 4.846485 5.693969 5.970460 33 H 3.238989 3.841490 6.110582 4.617079 3.884518 34 H 2.644548 4.518951 5.146545 5.956951 4.136226 35 H 6.343380 4.880547 5.735459 4.918464 6.513520 36 H 6.019934 5.791781 4.337652 6.413281 6.495698 37 H 6.910566 4.657050 5.955719 5.393456 7.551914 38 H 3.704743 5.656217 5.087457 5.588551 3.184610 39 H 4.596150 7.261512 3.369174 7.389680 4.183261 40 H 4.721940 8.516108 2.161383 9.973621 6.026181 41 H 5.584359 9.420553 2.144243 9.811924 5.309300 42 H 1.080325 6.935346 4.875563 8.213268 3.150622 43 H 7.626667 1.079884 9.814448 2.942686 8.520572 44 H 3.135517 8.553129 5.900931 8.605645 1.080409 45 H 9.184093 2.744611 11.344264 2.162192 9.659270 46 H 7.221695 4.025470 8.807195 2.146568 6.913577 47 H 10.898912 5.074873 13.184652 3.404355 11.000256 48 H 9.326574 5.884769 11.093080 3.404982 8.707099 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803859 6.149267 8.073749 7.527734 8.391017 33 H 5.757254 4.827846 6.831831 6.066410 6.965071 34 H 7.023132 6.362150 8.230363 7.672217 8.516979 35 H 6.212277 4.762121 7.163620 5.942682 7.048662 36 H 7.669783 6.422923 8.738818 7.661590 8.736424 37 H 6.492529 5.654616 7.606961 6.901244 7.786395 38 H 6.948036 5.177579 7.789653 6.253885 7.489191 39 H 8.782717 6.971056 9.663702 8.043915 9.336456 40 H 11.150945 10.207264 12.381630 11.535071 12.558636 41 H 11.193665 9.449171 12.122514 10.524425 11.819338 42 H 9.270614 8.448102 10.383204 9.653456 10.557792 43 H 2.929508 4.299333 4.257943 5.300041 5.282922 44 H 9.812632 8.162100 10.524283 8.998174 10.153023 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279439 3.311501 0.000000 34 H 9.881273 2.593545 1.778255 0.000000 35 H 8.298009 3.058455 4.283615 4.731033 0.000000 36 H 10.024118 2.492618 4.743879 4.530638 1.775885 37 H 9.105296 2.474386 4.898078 4.856640 1.774421 38 H 8.656180 4.034877 2.572570 3.479095 3.481418 39 H 10.486860 4.306808 4.508516 4.617309 3.519988 40 H 13.918057 4.511799 6.141405 4.678096 6.462064 41 H 12.964693 5.797130 6.571478 6.157616 5.546162 42 H 11.838001 4.756416 3.632102 2.540626 6.742264 43 H 6.622844 5.156465 4.671869 5.293203 5.938650 44 H 11.138386 6.907503 4.774782 5.187891 7.120398 45 H 4.583639 6.828258 6.011990 7.076058 6.644559 46 H 4.597385 5.589710 4.282816 5.827166 3.960524 47 H 2.675785 8.947616 7.746427 9.088401 8.163704 48 H 2.675810 8.059887 6.517142 8.175274 6.187985 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979976 4.815645 0.000000 39 H 3.152197 4.691201 2.393733 0.000000 40 H 4.970881 6.179648 6.022946 4.948343 0.000000 41 H 4.520043 6.286691 4.733832 2.493973 4.298048 42 H 6.246014 7.042926 4.522103 5.254211 4.318624 43 H 6.830370 5.623670 6.644704 8.319348 9.355841 44 H 7.183409 8.308058 3.708464 4.557882 6.825090 45 H 7.949716 6.655201 7.500019 9.294446 11.201733 46 H 5.631398 5.100134 4.218988 5.944183 9.440419 47 H 9.706762 8.492931 8.835930 10.724546 13.291408 48 H 7.931985 7.348946 6.309254 8.009172 11.863823 41 42 43 44 45 41 H 0.000000 42 H 6.042068 0.000000 43 H 10.463757 7.606387 0.000000 44 H 5.539908 4.166540 9.360690 0.000000 45 H 11.637185 9.364445 2.295322 10.334864 0.000000 46 H 8.426027 7.827561 4.765938 7.323088 4.294904 47 H 13.175540 11.236763 4.714739 11.497094 2.454856 48 H 10.459989 10.014386 6.315970 8.904358 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833756 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9417045846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8995873084 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3053 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3340 2932. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000602 -0.000003497 -0.000002324 2 9 0.000000402 -0.000002237 -0.000000397 3 9 -0.000000350 0.000002002 0.000000459 4 8 -0.000000331 0.000001761 0.000000567 5 7 0.000000303 -0.000001011 0.000003443 6 7 -0.000000229 -0.000000571 -0.000001533 7 7 -0.000000035 0.000000608 0.000004082 8 7 0.000000196 -0.000000610 0.000005574 9 7 -0.000000781 0.000001775 -0.000000349 10 6 -0.000000097 0.000000274 0.000000222 11 6 0.000000078 -0.000000558 -0.000001811 12 6 0.000000204 -0.000001341 0.000001497 13 6 -0.000000065 0.000000709 0.000000243 14 6 -0.000000302 0.000001180 -0.000002988 15 6 0.000000438 -0.000001008 -0.000001994 16 6 0.000000111 -0.000000568 -0.000000068 17 6 -0.000000369 0.000002393 0.000000547 18 6 0.000000175 -0.000001509 -0.000001861 19 6 -0.000000018 -0.000000154 -0.000000073 20 6 -0.000000494 0.000002859 0.000000656 21 6 0.000000388 -0.000001897 0.000004238 22 6 0.000000495 -0.000003204 -0.000001971 23 6 -0.000000225 0.000001542 0.000000497 24 6 0.000000101 -0.000000779 -0.000001570 25 6 0.000000053 0.000000649 0.000005421 26 6 0.000000290 -0.000001831 -0.000001951 27 6 -0.000000229 0.000000906 -0.000000771 28 6 0.000000188 -0.000001066 -0.000001724 29 6 -0.000000280 0.000001601 -0.000000603 30 6 -0.000000095 0.000000626 -0.000001045 31 6 0.000000232 0.000001501 -0.000000986 32 1 0.000000188 -0.000001359 -0.000002145 33 1 0.000000285 -0.000001532 0.000001584 34 1 0.000000487 -0.000002498 0.000001081 35 1 -0.000000425 0.000002169 -0.000002715 36 1 -0.000000370 0.000001740 -0.000003031 37 1 -0.000000213 0.000000705 -0.000004415 38 1 -0.000000240 0.000001710 0.000001917 39 1 -0.000000604 0.000003377 0.000000804 40 1 0.000000205 -0.000001167 -0.000000201 41 1 -0.000000716 0.000004211 0.000000929 42 1 0.000000570 -0.000002858 0.000003728 43 1 0.000000704 -0.000004337 -0.000002305 44 1 -0.000000141 0.000001641 0.000006532 45 1 0.000000468 -0.000003025 -0.000002611 46 1 -0.000000310 0.000001610 -0.000000465 47 1 0.000000262 -0.000001799 -0.000002115 48 1 -0.000000506 0.000002868 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006532 RMS 0.000001802 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 0.000000059 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 123 124 125 127 183 DE= -2.05D-11 DEPred=-1.14D-11 R= 1.80D+00 Trust test= 1.80D+00 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00297 0.00359 0.00478 0.00503 0.00566 Eigenvalues --- 0.00810 0.00990 0.01204 0.01490 0.01506 Eigenvalues --- 0.01713 0.01854 0.01920 0.02078 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02228 0.02246 0.02254 Eigenvalues --- 0.02266 0.02279 0.02287 0.02321 0.02478 Eigenvalues --- 0.02516 0.02605 0.02786 0.03681 0.03968 Eigenvalues --- 0.05021 0.05165 0.05314 0.05515 0.05619 Eigenvalues --- 0.05699 0.05991 0.06395 0.06539 0.06941 Eigenvalues --- 0.08139 0.08362 0.08431 0.09330 0.12297 Eigenvalues --- 0.14641 0.15146 0.15509 0.15903 0.15976 Eigenvalues --- 0.15992 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16041 0.16110 0.16175 0.16476 0.16794 Eigenvalues --- 0.17323 0.19527 0.21699 0.22119 0.22225 Eigenvalues --- 0.22866 0.23163 0.23279 0.24069 0.24094 Eigenvalues --- 0.24661 0.24808 0.24901 0.24996 0.25096 Eigenvalues --- 0.25609 0.25886 0.26368 0.26977 0.27764 Eigenvalues --- 0.28783 0.29504 0.30063 0.31522 0.31816 Eigenvalues --- 0.32722 0.33303 0.33732 0.34508 0.34525 Eigenvalues --- 0.34598 0.34696 0.34879 0.35006 0.35216 Eigenvalues --- 0.35479 0.35492 0.35579 0.35617 0.35670 Eigenvalues --- 0.35749 0.35796 0.36063 0.36073 0.36563 Eigenvalues --- 0.37099 0.40683 0.41684 0.42332 0.42693 Eigenvalues --- 0.42978 0.43730 0.44337 0.46089 0.46615 Eigenvalues --- 0.46750 0.46979 0.47636 0.47876 0.48017 Eigenvalues --- 0.48340 0.49299 0.50045 0.50550 0.52259 Eigenvalues --- 0.52565 0.53725 0.55697 0.56548 0.61373 Eigenvalues --- 0.63942 0.66879 1.32550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-3.81657040D-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= 2.97039408D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002945 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.244986D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701411 2.596214 2 9 0 -3.549698 -0.999444 1.766628 3 9 0 -6.991871 -0.956881 -1.398883 4 8 0 -0.814831 0.236338 -1.265757 5 7 0 -2.119059 2.019093 0.700594 6 7 0 1.555738 -1.052736 0.249912 7 7 0 -1.848854 2.725712 -0.421696 8 7 0 -3.658651 3.572107 0.623471 9 7 0 8.633011 0.990607 -1.670377 10 6 0 -1.514118 -0.222433 -0.134664 11 6 0 -0.878726 -1.580935 0.288765 12 6 0 -1.367052 0.817485 1.003902 13 6 0 -2.998751 -0.433055 -0.467700 14 6 0 -0.818893 -2.561905 -0.886637 15 6 0 0.489463 -1.408485 0.897814 16 6 0 -3.943046 -0.805915 0.487393 17 6 0 -3.470898 -0.247724 -1.767057 18 6 0 2.658965 -0.984285 1.074907 19 6 0 -5.286149 -0.988217 0.208252 20 6 0 -4.810063 -0.420028 -2.100277 21 6 0 -3.203646 2.529733 1.300466 22 6 0 2.417499 -1.300406 2.383296 23 6 0 -5.695411 -0.787369 -1.100593 24 6 0 3.954003 -0.573948 0.498516 25 6 0 -2.799196 3.644534 -0.422038 26 6 0 5.152194 -0.726453 1.207429 27 6 0 3.990402 -0.017012 -0.785723 28 6 0 6.357602 -0.323692 0.655664 29 6 0 5.190418 0.387250 -1.349049 30 6 0 6.379639 0.236289 -0.627169 31 6 0 7.625822 0.653177 -1.204235 32 1 0 -1.530256 -1.997720 1.061593 33 1 0 -0.312882 1.081549 1.107284 34 1 0 -1.734997 0.429370 1.952530 35 1 0 -0.160209 -2.178877 -1.666831 36 1 0 -1.815020 -2.714667 -1.308646 37 1 0 -0.436362 -3.527136 -0.546783 38 1 0 -1.012602 1.183167 -1.366209 39 1 0 -2.758061 0.032929 -2.532522 40 1 0 -5.983067 -1.274510 0.985438 41 1 0 -5.163971 -0.273726 -3.113431 42 1 0 -3.612973 2.120614 2.212703 43 1 0 3.102400 -1.307203 3.218170 44 1 0 -2.866858 4.390501 -1.200651 45 1 0 5.152723 -1.174074 2.194982 46 1 0 3.064103 0.097041 -1.336042 47 1 0 7.280622 -0.446558 1.210563 48 1 0 5.210066 0.820127 -2.342744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447601 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599950 4.266382 6.292640 0.000000 5 N 5.073691 3.506383 6.083463 2.957323 0.000000 6 N 2.560116 5.326232 8.705707 3.094925 4.810758 7 N 5.960661 4.643104 6.400547 2.824646 1.353460 8 N 7.159159 4.713572 5.975952 4.773243 2.188183 9 N 9.348065 12.813731 15.748122 9.486535 11.058314 10 C 3.851074 2.891754 5.669519 1.406714 2.467397 11 C 2.834504 3.107459 6.372452 2.392301 3.829913 12 C 3.663035 2.940566 6.368700 2.407079 1.449611 13 C 5.014757 2.369928 4.133583 2.419605 2.855135 14 C 3.920892 4.115628 6.398762 2.823812 5.019490 15 C 1.745063 4.151743 7.838949 3.014575 4.311795 16 C 5.234196 1.352264 3.588337 3.734375 3.369430 17 C 6.251243 3.613616 3.610499 2.745963 3.613202 18 C 2.534357 6.247095 9.962882 4.363014 5.655962 19 C 6.542505 2.333222 2.343790 4.864661 4.395085 20 C 7.399937 4.108187 2.353817 4.133899 4.586468 21 C 5.942775 3.576611 5.813227 4.189462 1.340495 22 C 1.715573 6.006521 10.146878 5.111275 5.867787 23 C 7.497610 3.587480 1.341089 4.989521 4.889867 24 C 3.981633 7.621987 11.115706 5.148883 6.606571 25 C 7.097809 5.188453 6.301251 4.033034 2.089245 26 C 4.705682 8.724113 12.422732 6.530620 7.788840 27 C 4.968924 8.020771 11.039458 4.835792 6.609114 28 C 6.079666 9.992270 13.521483 7.446427 8.794569 29 C 6.287192 9.381897 12.256318 6.007722 7.764819 30 C 6.759470 10.288296 13.446802 7.222755 8.784601 31 C 8.190514 11.681157 14.707384 8.451164 10.022815 32 H 2.775306 2.360460 6.080010 3.304453 4.075757 33 H 3.334592 3.904131 7.419229 2.568590 2.075250 34 H 3.345897 2.317155 6.386579 3.352811 2.059628 35 H 4.387940 4.966723 6.945263 2.534296 5.202380 36 H 4.787620 3.925355 5.467882 3.116191 5.151502 37 H 3.827585 4.629682 7.092741 3.850182 5.928581 38 H 5.212934 4.584246 6.350790 0.972465 2.488914 39 H 6.458360 4.491678 4.493329 2.328565 3.847884 40 H 6.948925 2.570449 2.608363 5.836198 5.085225 41 H 8.352752 5.191101 2.597613 4.752798 5.392151 42 H 5.822794 3.152419 5.825073 4.845593 2.128041 43 H 2.452463 6.815577 11.105594 6.150839 6.683268 44 H 8.043888 6.190518 6.756443 4.633802 3.130097 45 H 4.439358 8.714706 12.667052 7.041142 8.081357 46 H 4.898133 7.387232 10.111247 3.882070 5.891294 47 H 6.780327 10.858670 14.518047 8.493225 9.731059 48 H 7.108235 9.845366 12.366725 6.148177 8.025926 6 7 8 9 10 6 N 0.000000 7 N 5.130203 0.000000 8 N 6.979870 2.254800 0.000000 9 N 7.612526 10.697630 12.767570 0.000000 10 C 3.203329 2.980938 4.424062 10.334123 0.000000 11 C 2.491409 4.471366 5.864628 10.046104 1.558379 12 C 3.550906 2.430183 3.603346 10.352922 1.548996 13 C 4.652133 3.361872 4.203266 11.780116 1.536037 14 C 3.034503 5.407022 6.926093 10.127837 2.553808 15 C 1.297411 4.929546 6.487559 8.869533 2.546972 16 C 5.509442 4.205291 4.389360 12.885677 2.574315 17 C 5.475699 3.644495 4.510099 12.167474 2.548399 18 C 1.379280 6.026967 7.802358 6.864839 4.411134 19 C 6.842318 5.099519 4.859806 14.184075 3.864225 20 C 6.815213 4.634876 4.968068 13.523718 3.842647 21 C 6.048924 2.199934 1.323593 12.300458 3.533910 22 C 2.314152 6.502259 7.984859 7.766182 4.791634 23 C 7.380613 5.253440 5.111342 14.449551 4.328439 24 C 2.458194 6.738524 8.669365 5.389345 5.515870 25 C 6.440599 1.321886 1.355359 11.802416 4.085026 26 C 3.736013 7.974094 9.820877 4.831786 6.818721 27 C 2.841277 6.461577 8.565958 4.832362 5.546694 28 C 4.873811 8.820742 10.747260 3.509321 7.911943 29 C 4.223877 7.475276 9.609380 3.509806 6.840851 30 C 5.069603 8.599276 10.651716 2.595181 7.922398 31 C 6.470750 9.730225 11.798305 1.159990 9.243873 32 H 3.327940 4.961094 5.978711 10.940098 2.140779 33 H 2.963444 2.720342 4.198944 9.367640 2.164664 34 H 3.990550 3.305011 3.917096 10.997092 2.197729 35 H 2.808304 5.334499 7.110444 9.346997 2.829891 36 H 4.068553 5.512309 6.830489 11.091494 2.771283 37 H 3.275033 6.411621 7.883647 10.194410 3.500352 38 H 3.769281 1.992704 4.082578 9.652328 1.934924 39 H 5.246854 3.540244 4.826711 11.463724 2.713361 40 H 7.577847 5.922290 5.387358 15.027103 4.725780 41 H 7.554696 5.218435 5.569637 13.929740 4.711382 42 H 6.374816 3.227741 2.152807 12.896486 3.924944 43 H 3.356706 7.350371 8.732236 7.730814 5.807793 44 H 7.161866 2.101101 2.150378 12.001121 4.923961 45 H 4.091005 8.430743 10.130953 5.633760 7.125983 46 H 2.472327 5.646511 7.817365 5.650042 4.743994 47 H 5.836489 9.801781 11.668850 3.492022 8.899850 48 H 4.856294 7.559764 9.748126 3.492520 7.153824 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900491 3.870882 2.495284 0.000000 16 C 3.167044 3.088358 1.393887 3.838202 4.492068 17 C 3.566961 3.638551 1.394847 3.628181 4.912572 18 C 3.672774 4.411375 5.890097 4.293255 2.217667 19 C 4.447828 4.387817 2.448940 4.861240 5.831793 20 C 4.744538 4.798093 2.438510 4.689349 6.168515 21 C 4.829740 2.528403 3.456371 6.032847 5.413940 22 C 3.915464 4.550936 6.181928 4.770543 2.436321 23 C 5.075482 5.073376 2.792502 5.193763 6.529325 24 C 4.940980 5.523145 7.020984 5.352678 3.585935 25 C 5.612395 3.475132 4.082724 6.531258 6.171733 26 C 6.160038 6.702666 8.326466 6.588466 4.722508 27 C 5.225781 5.709769 7.008744 5.442057 4.126387 28 C 7.353891 7.816254 9.424184 7.674006 5.972475 29 C 6.587161 6.980107 8.277208 6.709930 5.511083 30 C 7.538242 7.937846 9.403598 7.727618 6.302779 31 C 8.918949 9.261460 10.705323 9.041617 7.719889 32 H 1.093373 2.820522 2.635031 2.149406 2.110281 33 H 2.842354 1.091646 3.462440 4.184080 2.624482 34 H 2.746388 1.088997 2.863278 4.224671 3.072192 35 H 2.167523 4.191357 3.541629 1.090540 2.755536 36 H 2.171109 4.245545 2.704471 1.092564 3.447494 37 H 2.163682 4.706011 4.018137 1.092475 2.726297 38 H 3.224457 2.424208 2.713720 3.780618 3.754818 39 H 3.754480 3.880300 2.130390 3.633521 4.938754 40 H 5.160770 5.067976 3.424295 5.641874 6.474510 41 H 5.625573 5.706117 3.422494 5.392039 7.024179 42 H 4.987897 2.864176 3.752739 6.272063 5.568973 43 H 4.950324 5.421557 7.181491 5.813800 3.495962 44 H 6.467541 4.458241 4.880707 7.254565 7.021160 45 H 6.338578 6.920437 8.607294 6.861680 4.845987 46 H 4.582739 5.062559 6.147618 4.727538 3.726324 47 H 8.289239 8.742012 10.415482 8.629896 6.866073 48 H 7.054312 7.379601 8.512985 7.064470 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630501 6.796654 0.000000 19 C 1.383863 2.783039 7.992243 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512029 4.146732 6.838816 4.231515 4.779824 22 C 6.655487 7.280576 1.367523 8.010897 8.550740 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900463 7.769711 1.475712 9.253987 9.142553 25 C 4.684224 4.172521 7.311520 5.295713 4.835363 26 C 9.124043 9.134247 2.510026 10.489322 10.501494 27 C 8.073586 7.529093 2.484006 9.380065 8.907225 28 C 10.313302 10.122981 3.780484 11.671276 11.503096 29 C 9.392355 8.694615 3.763632 10.680616 10.061097 30 C 10.434858 9.928076 4.269693 11.759590 11.305319 31 C 11.782584 11.147448 5.704861 13.092299 12.514228 32 H 2.751665 3.850952 4.310081 3.981710 4.821169 33 H 4.138222 4.472345 3.619474 5.461279 5.724318 34 H 2.923703 4.160185 4.698462 4.202706 5.157786 35 H 4.564599 3.834066 4.109978 5.586490 4.990248 36 H 3.376031 3.006306 5.356500 4.162973 3.855169 37 H 4.557564 4.631632 4.321692 5.525995 5.585402 38 H 3.997473 2.872516 4.912973 5.045497 4.186860 39 H 3.350781 1.082977 6.587294 3.865981 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413241 4.633324 7.090288 4.059823 5.146813 43 H 7.572763 8.317646 2.212349 8.917909 9.574969 44 H 5.568699 4.711561 8.037488 6.063710 5.265601 45 H 9.261988 9.535340 2.740331 10.627873 10.875428 46 H 7.296601 6.558268 2.673215 8.560919 7.928045 47 H 11.252682 11.157999 4.654811 12.618310 12.535830 48 H 9.717672 8.765321 4.630805 10.952087 10.099492 21 22 23 24 25 21 C 0.000000 22 C 6.887652 0.000000 23 C 4.793448 8.844207 0.000000 24 C 7.842697 2.537909 9.783348 0.000000 25 C 2.091263 7.715973 5.337627 8.015529 0.000000 26 C 8.968359 3.031607 11.090591 1.400527 9.218747 27 C 7.911538 3.763483 9.721500 1.400276 7.722553 28 C 9.998763 4.411699 12.189116 2.421695 10.037689 29 C 9.059276 4.946480 10.951837 2.422008 8.677741 30 C 10.040668 5.207963 12.127606 2.794166 9.793325 31 C 11.272638 6.619176 13.399297 4.229356 10.873870 32 H 4.832713 4.221128 4.846495 5.693969 5.970460 33 H 3.238992 3.841471 6.110580 4.617096 3.884517 34 H 2.644549 4.518950 5.146542 5.956973 4.136227 35 H 6.343372 4.880555 5.735450 4.918462 6.513515 36 H 6.019923 5.791787 4.337649 6.413278 6.495699 37 H 6.910560 4.657061 5.955721 5.393448 7.551913 38 H 3.704736 5.656193 5.087462 5.588543 3.184604 39 H 4.596126 7.261506 3.369174 7.389675 4.183243 40 H 4.721937 8.516114 2.161383 9.973627 6.026194 41 H 5.584330 9.420551 2.144243 9.811919 5.309286 42 H 1.080325 6.935349 4.875535 8.213296 3.150623 43 H 7.626656 1.079884 9.814449 2.942687 8.520543 44 H 3.135518 8.553101 5.900937 8.605642 1.080409 45 H 9.184076 2.744608 11.344266 2.162193 9.659233 46 H 7.221762 4.025473 8.807196 2.146568 6.913637 47 H 10.898911 5.074872 13.184651 3.404355 11.000234 48 H 9.326643 5.884772 11.093079 3.404982 8.707161 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149264 8.073750 7.527731 8.391016 33 H 5.757252 4.827895 6.831838 6.066460 6.965101 34 H 7.023140 6.362192 8.230378 7.672260 8.517009 35 H 6.212288 4.762098 7.163627 5.942659 7.048655 36 H 7.669791 6.422905 8.738823 7.661572 8.736417 37 H 6.492537 5.654583 7.606963 6.901210 7.786379 38 H 6.948019 5.177590 7.789640 6.253898 7.489191 39 H 8.782712 6.971052 9.663696 8.043910 9.336450 40 H 11.150950 10.207272 12.381636 11.535079 12.558643 41 H 11.193662 9.449163 12.122509 10.524415 11.819330 42 H 9.270626 8.448155 10.383225 9.653514 10.557834 43 H 2.929506 4.299338 4.257942 5.300045 5.282925 44 H 9.812608 8.162129 10.524266 8.998208 10.153033 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279472 3.311492 0.000000 34 H 9.881305 2.593541 1.778255 0.000000 35 H 8.298000 3.058455 4.283620 4.731035 0.000000 36 H 10.024110 2.492617 4.743879 4.530634 1.775885 37 H 9.105278 2.474387 4.898077 4.856641 1.774421 38 H 8.656183 4.034877 2.572567 3.479094 3.481420 39 H 10.486854 4.306820 4.508513 4.617306 3.519992 40 H 13.918064 4.511802 6.141405 4.678095 6.462050 41 H 12.964683 5.797144 6.571474 6.157611 5.546161 42 H 11.838047 4.756410 3.632108 2.540627 6.742254 43 H 6.622847 5.156466 4.671844 5.293198 5.938659 44 H 11.138400 6.907504 4.774780 5.187892 7.120393 45 H 4.583639 6.828263 6.011968 7.076051 6.644582 46 H 4.597385 5.589706 4.282887 5.827222 3.960481 47 H 2.675786 8.947618 7.746424 9.088408 8.163718 48 H 2.675810 8.059883 6.517207 8.175327 6.187950 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979987 4.815648 0.000000 39 H 3.152218 4.691216 2.393734 0.000000 40 H 4.970864 6.179640 6.022951 4.948343 0.000000 41 H 4.520057 6.286704 4.733835 2.493972 4.298048 42 H 6.245996 7.042918 4.522095 5.254185 4.318610 43 H 6.830376 5.623683 6.644676 8.319340 9.355847 44 H 7.183413 8.308058 3.708459 4.557866 6.825107 45 H 7.949735 6.655227 7.499993 9.294443 11.201737 46 H 5.631366 5.100083 4.219016 5.944180 9.440429 47 H 9.706773 8.492943 8.835911 10.724540 13.291412 48 H 7.931957 7.348899 6.309279 8.009166 11.863832 41 42 43 44 45 41 H 0.000000 42 H 6.042033 0.000000 43 H 10.463754 7.606387 0.000000 44 H 5.539897 4.166541 9.360655 0.000000 45 H 11.637185 9.364439 2.295313 10.334820 0.000000 46 H 8.426018 7.827629 4.765944 7.323143 4.294904 47 H 13.175535 11.236773 4.714736 11.497063 2.454856 48 H 10.459977 10.014458 6.315976 8.904417 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9418868245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8997695287 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 4.11D-15 for 3147. 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 447. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2659 3. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000509 -0.000003430 -0.000002260 2 9 0.000000368 -0.000002273 -0.000000375 3 9 -0.000000330 0.000001993 0.000000452 4 8 -0.000000224 0.000001550 0.000000655 5 7 0.000000156 -0.000000788 0.000003093 6 7 0.000000264 -0.000000249 -0.000001700 7 7 -0.000000007 0.000000538 0.000004168 8 7 0.000000297 -0.000000877 0.000005703 9 7 0.000000052 0.000002055 -0.000000735 10 6 0.000000031 0.000000108 0.000000127 11 6 -0.000000009 -0.000000235 -0.000001709 12 6 0.000000311 -0.000001290 0.000001508 13 6 -0.000000152 0.000000617 0.000000232 14 6 -0.000000233 0.000001133 -0.000003124 15 6 -0.000000062 -0.000001425 -0.000001715 16 6 0.000000091 -0.000000558 -0.000000026 17 6 -0.000000433 0.000002373 0.000000615 18 6 0.000000277 -0.000001527 -0.000001710 19 6 0.000000064 -0.000000168 0.000000110 20 6 -0.000000470 0.000002857 0.000000669 21 6 0.000000367 -0.000001446 0.000004105 22 6 0.000000533 -0.000003257 -0.000002295 23 6 -0.000000296 0.000001593 0.000000288 24 6 0.000000110 -0.000000814 -0.000001512 25 6 -0.000000018 0.000000565 0.000005637 26 6 0.000000241 -0.000001697 -0.000002067 27 6 -0.000000119 0.000000871 -0.000000853 28 6 0.000000116 -0.000001071 -0.000001797 29 6 -0.000000293 0.000001591 -0.000000517 30 6 -0.000000158 0.000000601 -0.000001009 31 6 -0.000000690 0.000001190 -0.000000561 32 1 0.000000202 -0.000001410 -0.000002168 33 1 0.000000297 -0.000001433 0.000001632 34 1 0.000000447 -0.000002596 0.000001072 35 1 -0.000000440 0.000002151 -0.000002702 36 1 -0.000000362 0.000001731 -0.000003037 37 1 -0.000000215 0.000000689 -0.000004416 38 1 -0.000000296 0.000001862 0.000001888 39 1 -0.000000535 0.000003363 0.000000779 40 1 0.000000192 -0.000001158 -0.000000182 41 1 -0.000000703 0.000004188 0.000000943 42 1 0.000000574 -0.000002825 0.000003727 43 1 0.000000709 -0.000004355 -0.000002308 44 1 -0.000000149 0.000001609 0.000006543 45 1 0.000000485 -0.000003089 -0.000002590 46 1 -0.000000281 0.000001661 -0.000000445 47 1 0.000000279 -0.000001847 -0.000002145 48 1 -0.000000501 0.000002927 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006543 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000457 RMS 0.000000053 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 123 124 125 127 184 DE= 3.91D-11 DEPred=-1.24D-11 R=-3.14D+00 Trust test=-3.14D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00282 0.00342 0.00481 0.00503 0.00568 Eigenvalues --- 0.00814 0.00997 0.01204 0.01496 0.01506 Eigenvalues --- 0.01714 0.01854 0.01922 0.02079 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02228 0.02246 0.02254 Eigenvalues --- 0.02265 0.02279 0.02287 0.02321 0.02478 Eigenvalues --- 0.02515 0.02610 0.02790 0.03683 0.03974 Eigenvalues --- 0.05024 0.05167 0.05309 0.05515 0.05619 Eigenvalues --- 0.05699 0.05993 0.06399 0.06539 0.06939 Eigenvalues --- 0.08141 0.08370 0.08432 0.09330 0.12299 Eigenvalues --- 0.14642 0.15145 0.15512 0.15903 0.15975 Eigenvalues --- 0.15992 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16042 0.16110 0.16173 0.16476 0.16785 Eigenvalues --- 0.17321 0.19529 0.21676 0.22115 0.22225 Eigenvalues --- 0.22866 0.23167 0.23278 0.24068 0.24095 Eigenvalues --- 0.24667 0.24817 0.24903 0.24997 0.25094 Eigenvalues --- 0.25608 0.25887 0.26368 0.26978 0.27771 Eigenvalues --- 0.28783 0.29505 0.30069 0.31526 0.31818 Eigenvalues --- 0.32722 0.33303 0.33732 0.34508 0.34525 Eigenvalues --- 0.34598 0.34697 0.34879 0.35010 0.35217 Eigenvalues --- 0.35479 0.35492 0.35579 0.35617 0.35671 Eigenvalues --- 0.35749 0.35796 0.36063 0.36073 0.36566 Eigenvalues --- 0.37105 0.40682 0.41689 0.42341 0.42696 Eigenvalues --- 0.42980 0.43728 0.44337 0.46089 0.46626 Eigenvalues --- 0.46747 0.46977 0.47637 0.47877 0.48021 Eigenvalues --- 0.48336 0.49298 0.50050 0.50545 0.52257 Eigenvalues --- 0.52569 0.53722 0.55702 0.56547 0.61373 Eigenvalues --- 0.63936 0.66818 1.32508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.12628622D-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= 2.82250547D-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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 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0.00000 0.00000 0.00000 0.00933 D104 -3.11917 0.00000 0.00000 0.00000 0.00000 -3.11917 D105 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D106 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13695 0.00000 0.00000 0.00000 0.00000 3.13695 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 3.12347 -0.00000 0.00000 -0.00000 -0.00000 3.12347 D112 -0.01142 -0.00000 0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 -0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 -0.00000 0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.075919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701439 2.596208 2 9 0 -3.549692 -0.999413 1.766639 3 9 0 -6.991877 -0.956885 -1.398860 4 8 0 -0.814834 0.236324 -1.265773 5 7 0 -2.119048 2.019098 0.700573 6 7 0 1.555735 -1.052734 0.249913 7 7 0 -1.848857 2.725704 -0.421727 8 7 0 -3.658632 3.572121 0.623460 9 7 0 8.633004 0.990641 -1.670354 10 6 0 -1.514116 -0.222436 -0.134672 11 6 0 -0.878728 -1.580938 0.288763 12 6 0 -1.367040 0.817491 1.003884 13 6 0 -2.998752 -0.433057 -0.467699 14 6 0 -0.818897 -2.561913 -0.886635 15 6 0 0.489461 -1.408492 0.897813 16 6 0 -3.943045 -0.805901 0.487403 17 6 0 -3.470903 -0.247744 -1.767056 18 6 0 2.658963 -0.984295 1.074908 19 6 0 -5.286149 -0.988202 0.208270 20 6 0 -4.810070 -0.420049 -2.100270 21 6 0 -3.203622 2.529751 1.300458 22 6 0 2.417500 -1.300434 2.383292 23 6 0 -5.695415 -0.787372 -1.100577 24 6 0 3.954000 -0.573949 0.498520 25 6 0 -2.799193 3.644531 -0.422063 26 6 0 5.152194 -0.726490 1.207419 27 6 0 3.990394 -0.016969 -0.785700 28 6 0 6.357601 -0.323719 0.655658 29 6 0 5.190408 0.387303 -1.349021 30 6 0 6.379634 0.236306 -0.627156 31 6 0 7.625816 0.653204 -1.204216 32 1 0 -1.530261 -1.997718 1.061592 33 1 0 -0.312869 1.081553 1.107257 34 1 0 -1.734980 0.429383 1.952518 35 1 0 -0.160208 -2.178892 -1.666828 36 1 0 -1.815023 -2.714672 -1.308647 37 1 0 -0.436372 -3.527144 -0.546775 38 1 0 -1.012608 1.183151 -1.366234 39 1 0 -2.758068 0.032895 -2.532528 40 1 0 -5.983065 -1.274481 0.985462 41 1 0 -5.163981 -0.273761 -3.113425 42 1 0 -3.612937 2.120643 2.212706 43 1 0 3.102403 -1.307242 3.218165 44 1 0 -2.866863 4.390491 -1.200683 45 1 0 5.152727 -1.174147 2.194955 46 1 0 3.064091 0.097112 -1.336008 47 1 0 7.280626 -0.446615 1.210545 48 1 0 5.210052 0.820216 -2.342700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447602 0.000000 3 F 8.755258 4.676626 0.000000 4 O 4.599966 4.266382 6.292640 0.000000 5 N 5.073715 3.506373 6.083465 2.957325 0.000000 6 N 2.560116 5.326226 8.705705 3.094926 4.810745 7 N 5.960690 4.643091 6.400540 2.824647 1.353460 8 N 7.159179 4.713560 5.975968 4.773251 2.188183 9 N 9.348064 12.813717 15.748126 9.486534 11.058284 10 C 3.851085 2.891755 5.669519 1.406714 2.467398 11 C 2.834504 3.107465 6.372448 2.392301 3.829914 12 C 3.663057 2.940562 6.368703 2.407079 1.449612 13 C 5.014760 2.369928 4.133582 2.419605 2.855136 14 C 3.920882 4.115642 6.398763 2.823808 5.019491 15 C 1.745062 4.151742 7.838945 3.014582 4.311797 16 C 5.234196 1.352264 3.588337 3.734376 3.369425 17 C 6.251245 3.613616 3.610499 2.745963 3.613209 18 C 2.534357 6.247089 9.962881 4.363022 5.655960 19 C 6.542502 2.333222 2.343790 4.864661 4.395082 20 C 7.399936 4.108187 2.353817 4.133899 4.586475 21 C 5.942793 3.576603 5.813245 4.189470 1.340496 22 C 1.715573 6.006518 10.146875 5.111290 5.867802 23 C 7.497607 3.587481 1.341089 4.989521 4.889869 24 C 3.981632 7.621977 11.115706 5.148888 6.606560 25 C 7.097835 5.188438 6.301251 4.033039 2.089245 26 C 4.705682 8.724107 12.422731 6.530629 7.788845 27 C 4.968923 8.020756 11.039460 4.835787 6.609074 28 C 6.079666 9.992262 13.521483 7.446434 8.794566 29 C 6.287191 9.381880 12.256321 6.007717 7.764776 30 C 6.759469 10.288283 13.446803 7.222755 8.784577 31 C 8.190512 11.681143 14.707386 8.451163 10.022787 32 H 2.775304 2.360467 6.080001 3.304452 4.075759 33 H 3.334625 3.904130 7.419231 2.568590 2.075250 34 H 3.345911 2.317151 6.386582 3.352810 2.059628 35 H 4.387931 4.966736 6.945272 2.534294 5.202380 36 H 4.787612 3.925375 5.467885 3.116183 5.151502 37 H 3.827567 4.629695 7.092738 3.850180 5.928582 38 H 5.212958 4.584243 6.350786 0.972465 2.488918 39 H 6.458363 4.491678 4.493329 2.328564 3.847894 40 H 6.948920 2.570449 2.608363 5.836198 5.085219 41 H 8.352750 5.191101 2.597613 4.752798 5.392161 42 H 5.822804 3.152416 5.825102 4.845601 2.128041 43 H 2.452463 6.815574 11.105591 6.150856 6.683289 44 H 8.043917 6.190503 6.756437 4.633807 3.130097 45 H 4.439358 8.714705 12.667049 7.041154 8.081380 46 H 4.898131 7.387213 10.111248 3.882057 5.891232 47 H 6.780328 10.858665 14.518047 8.493234 9.731068 48 H 7.108233 9.845346 12.366729 6.148167 8.025867 6 7 8 9 10 6 N 0.000000 7 N 5.130198 0.000000 8 N 6.979859 2.254800 0.000000 9 N 7.612526 10.697613 12.767535 0.000000 10 C 3.203324 2.980936 4.424067 10.334115 0.000000 11 C 2.491409 4.471366 5.864631 10.046104 1.558378 12 C 3.550891 2.430184 3.603346 10.352894 1.548996 13 C 4.652130 3.361866 4.203274 11.780112 1.536037 14 C 3.034509 5.407019 6.926100 10.127848 2.553808 15 C 1.297412 4.929553 6.487561 8.869533 2.546974 16 C 5.509438 4.205279 4.389359 12.885670 2.574316 17 C 5.475698 3.644495 4.510120 12.167478 2.548398 18 C 1.379280 6.026977 7.802354 6.864838 4.411134 19 C 6.842315 5.099507 4.859808 14.184071 3.864225 20 C 6.815212 4.634873 4.968092 13.523724 3.842647 21 C 6.048910 2.199934 1.323592 12.300419 3.533915 22 C 2.314152 6.502286 7.984871 7.766181 4.791642 23 C 7.380611 5.253433 5.111357 14.449553 4.328439 24 C 2.458194 6.738524 8.669352 5.389345 5.515867 25 C 6.440593 1.321886 1.355359 11.802394 4.085028 26 C 3.736010 7.974113 9.820882 4.831786 6.818723 27 C 2.841279 6.461546 8.565914 4.832362 5.546682 28 C 4.873809 8.820754 10.747257 3.509321 7.911942 29 C 4.223878 7.475242 9.609332 3.509806 6.840839 30 C 5.069603 8.599265 10.651688 2.595181 7.922390 31 C 6.470750 9.730209 11.798273 1.159990 9.243865 32 H 3.327940 4.961094 5.978714 10.940099 2.140779 33 H 2.963427 2.720346 4.198942 9.367606 2.164664 34 H 3.990530 3.305011 3.917095 10.997059 2.197728 35 H 2.808308 5.334499 7.110453 9.347007 2.829892 36 H 4.068557 5.512301 6.830497 11.091504 2.771282 37 H 3.275044 6.411620 7.883652 10.194430 3.500351 38 H 3.769283 1.992706 4.082586 9.652325 1.934924 39 H 5.246853 3.540249 4.826737 11.463732 2.713360 40 H 7.577843 5.922276 5.387355 15.027097 4.725781 41 H 7.554696 5.218436 5.569667 13.929751 4.711382 42 H 6.374797 3.227741 2.152807 12.896438 3.924952 43 H 3.356705 7.350404 8.732254 7.730811 5.807802 44 H 7.161864 2.101101 2.150378 12.001105 4.923962 45 H 4.091000 8.430780 10.130977 5.633760 7.125989 46 H 2.472333 5.646455 7.817301 5.650043 4.743975 47 H 5.836486 9.801804 11.668859 3.492021 8.899851 48 H 4.856297 7.559710 9.748058 3.492520 7.153807 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910869 3.075598 0.000000 15 C 1.507521 2.900490 3.870881 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838211 4.492066 17 C 3.566955 3.638554 1.394847 3.628175 4.912570 18 C 3.672774 4.411369 5.890096 4.293255 2.217667 19 C 4.447828 4.387817 2.448940 4.861247 5.831791 20 C 4.744533 4.798096 2.438510 4.689344 6.168512 21 C 4.829743 2.528403 3.456382 6.032854 5.413939 22 C 3.915464 4.550946 6.181931 4.770537 2.436321 23 C 5.075479 5.073379 2.792502 5.193765 6.529322 24 C 4.940980 5.523130 7.020982 5.352682 3.585935 25 C 5.612396 3.475133 4.082723 6.531260 6.171739 26 C 6.160036 6.702665 8.326467 6.588458 4.722507 27 C 5.225784 5.709731 7.008738 5.442077 4.126389 28 C 7.353889 7.816246 9.424183 7.674002 5.972474 29 C 6.587164 6.980068 8.277202 6.709950 5.511084 30 C 7.538242 7.937822 9.403594 7.727626 6.302779 31 C 8.918949 9.261434 10.705319 9.041627 7.719889 32 H 1.093373 2.820526 2.635026 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184079 2.624486 34 H 2.746386 1.088997 2.863279 4.224672 3.072185 35 H 2.167523 4.191355 3.541636 1.090540 2.755534 36 H 2.171110 4.245546 2.704473 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224458 2.424209 2.713717 3.780614 3.754828 39 H 3.754472 3.880304 2.130390 3.633508 4.938752 40 H 5.160772 5.067976 3.424295 5.641885 6.474507 41 H 5.625566 5.706122 3.422494 5.392030 7.024176 42 H 4.987901 2.864176 3.752755 6.272073 5.568968 43 H 4.950324 5.421572 7.181495 5.813792 3.495962 44 H 6.467542 4.458241 4.880704 7.254565 7.021168 45 H 6.338573 6.920451 8.607296 6.861661 4.845983 46 H 4.582745 5.062505 6.147609 4.727573 3.726328 47 H 8.289236 8.742013 10.415483 8.629886 6.866071 48 H 7.054317 7.379551 8.512977 7.064499 6.144269 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796656 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512033 4.146753 6.838807 4.231523 4.779848 22 C 6.655486 7.280580 1.367523 8.010894 8.550741 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900458 7.769713 1.475712 9.253983 9.142555 25 C 4.684215 4.172531 7.311526 5.295705 4.835371 26 C 9.124040 9.134250 2.510025 10.489319 10.501496 27 C 8.073577 7.529095 2.484006 9.380059 8.907228 28 C 10.313298 10.122985 3.780483 11.671273 11.503099 29 C 9.392346 8.694617 3.763632 10.680610 10.061101 30 C 10.434852 9.928079 4.269692 11.759585 11.305323 31 C 11.782576 11.147452 5.704860 13.092294 12.514233 32 H 2.751663 3.850942 4.310081 3.981705 4.821157 33 H 4.138221 4.472347 3.619470 5.461280 5.724321 34 H 2.923703 4.160188 4.698449 4.202707 5.157790 35 H 4.564611 3.834068 4.109976 5.586502 4.990252 36 H 3.376045 3.006295 5.356500 4.162986 3.855161 37 H 4.557571 4.631623 4.321694 5.525999 5.585394 38 H 3.997469 2.872514 4.912985 5.045492 4.186857 39 H 3.350781 1.082977 6.587298 3.865981 2.145394 40 H 2.151584 3.865424 8.647362 1.082440 3.409944 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413253 4.633351 7.090271 4.059842 5.146844 43 H 7.572762 8.317651 2.212348 8.917906 9.574971 44 H 5.568688 4.711567 8.037499 6.063697 5.265605 45 H 9.261987 9.535343 2.740330 10.627871 10.875429 46 H 7.296589 6.558268 2.673216 8.560911 7.928048 47 H 11.252680 11.158003 4.654811 12.618308 12.535833 48 H 9.717660 8.765323 4.630805 10.952080 10.099498 21 22 23 24 25 21 C 0.000000 22 C 6.887659 0.000000 23 C 4.793465 8.844205 0.000000 24 C 7.842678 2.537908 9.783347 0.000000 25 C 2.091263 7.715995 5.337626 8.015526 0.000000 26 C 8.968357 3.031608 11.090590 1.400527 9.218763 27 C 7.911491 3.763481 9.721500 1.400276 7.722519 28 C 9.998752 4.411699 12.189116 2.421695 10.037698 29 C 9.059225 4.946477 10.951838 2.422007 8.677702 30 C 10.040635 5.207962 12.127607 2.794165 9.793310 31 C 11.272601 6.619174 13.399299 4.229356 10.873850 32 H 4.832718 4.221127 4.846486 5.693969 5.970460 33 H 3.238989 3.841490 6.110582 4.617079 3.884518 34 H 2.644548 4.518951 5.146545 5.956952 4.136226 35 H 6.343380 4.880548 5.735458 4.918464 6.513520 36 H 6.019934 5.791782 4.337652 6.413281 6.495698 37 H 6.910566 4.657050 5.955719 5.393456 7.551914 38 H 3.704743 5.656216 5.087457 5.588551 3.184610 39 H 4.596149 7.261512 3.369174 7.389680 4.183260 40 H 4.721939 8.516108 2.161383 9.973621 6.026181 41 H 5.584358 9.420553 2.144243 9.811923 5.309300 42 H 1.080325 6.935346 4.875563 8.213269 3.150622 43 H 7.626667 1.079884 9.814448 2.942686 8.520572 44 H 3.135517 8.553128 5.900932 8.605645 1.080409 45 H 9.184092 2.744611 11.344264 2.162192 9.659269 46 H 7.221697 4.025470 8.807195 2.146568 6.913579 47 H 10.898912 5.074873 13.184652 3.404355 11.000256 48 H 9.326576 5.884769 11.093080 3.404982 8.707100 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803859 6.149267 8.073749 7.527734 8.391017 33 H 5.757254 4.827847 6.831831 6.066412 6.965072 34 H 7.023132 6.362151 8.230363 7.672218 8.516980 35 H 6.212277 4.762121 7.163620 5.942681 7.048662 36 H 7.669783 6.422923 8.738818 7.661590 8.736424 37 H 6.492529 5.654615 7.606961 6.901243 7.786395 38 H 6.948036 5.177579 7.789653 6.253885 7.489191 39 H 8.782717 6.971056 9.663702 8.043915 9.336456 40 H 11.150945 10.207264 12.381631 11.535071 12.558636 41 H 11.193665 9.449170 12.122514 10.524425 11.819338 42 H 9.270614 8.448103 10.383204 9.653458 10.557793 43 H 2.929508 4.299333 4.257943 5.300041 5.282923 44 H 9.812631 8.162100 10.524283 8.998175 10.153024 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279439 3.311501 0.000000 34 H 9.881273 2.593545 1.778255 0.000000 35 H 8.298009 3.058455 4.283615 4.731033 0.000000 36 H 10.024118 2.492618 4.743879 4.530638 1.775885 37 H 9.105296 2.474386 4.898078 4.856640 1.774421 38 H 8.656180 4.034877 2.572570 3.479095 3.481418 39 H 10.486860 4.306808 4.508516 4.617309 3.519988 40 H 13.918057 4.511800 6.141405 4.678096 6.462064 41 H 12.964693 5.797130 6.571478 6.157616 5.546162 42 H 11.838002 4.756416 3.632102 2.540626 6.742264 43 H 6.622844 5.156465 4.671868 5.293203 5.938650 44 H 11.138386 6.907503 4.774782 5.187891 7.120398 45 H 4.583639 6.828258 6.011989 7.076058 6.644559 46 H 4.597385 5.589710 4.282817 5.827168 3.960523 47 H 2.675785 8.947616 7.746427 9.088402 8.163705 48 H 2.675810 8.059887 6.517144 8.175275 6.187984 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979976 4.815645 0.000000 39 H 3.152197 4.691201 2.393733 0.000000 40 H 4.970881 6.179648 6.022946 4.948343 0.000000 41 H 4.520044 6.286691 4.733832 2.493972 4.298048 42 H 6.246014 7.042926 4.522103 5.254211 4.318623 43 H 6.830370 5.623670 6.644703 8.319348 9.355841 44 H 7.183409 8.308058 3.708464 4.557882 6.825090 45 H 7.949716 6.655202 7.500019 9.294446 11.201733 46 H 5.631397 5.100133 4.218988 5.944183 9.440420 47 H 9.706763 8.492932 8.835929 10.724546 13.291408 48 H 7.931985 7.348945 6.309255 8.009172 11.863823 41 42 43 44 45 41 H 0.000000 42 H 6.042067 0.000000 43 H 10.463757 7.606387 0.000000 44 H 5.539908 4.166540 9.360689 0.000000 45 H 11.637185 9.364444 2.295322 10.334863 0.000000 46 H 8.426027 7.827563 4.765938 7.323089 4.294904 47 H 13.175539 11.236763 4.714739 11.497093 2.454856 48 H 10.459989 10.014387 6.315971 8.904360 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833756 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9417121304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8995948536 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 27. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 27. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3121 594. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000603 -0.000003504 -0.000002324 2 9 0.000000401 -0.000002238 -0.000000396 3 9 -0.000000350 0.000002002 0.000000458 4 8 -0.000000327 0.000001758 0.000000569 5 7 0.000000294 -0.000001003 0.000003432 6 7 -0.000000218 -0.000000573 -0.000001538 7 7 -0.000000022 0.000000613 0.000004085 8 7 0.000000203 -0.000000613 0.000005584 9 7 -0.000000762 0.000001781 -0.000000358 10 6 -0.000000093 0.000000270 0.000000220 11 6 0.000000077 -0.000000555 -0.000001807 12 6 0.000000205 -0.000001339 0.000001495 13 6 -0.000000069 0.000000708 0.000000242 14 6 -0.000000300 0.000001178 -0.000002990 15 6 0.000000426 -0.000001005 -0.000001988 16 6 0.000000110 -0.000000567 -0.000000067 17 6 -0.000000371 0.000002393 0.000000548 18 6 0.000000176 -0.000001508 -0.000001858 19 6 -0.000000017 -0.000000154 -0.000000069 20 6 -0.000000493 0.000002860 0.000000656 21 6 0.000000385 -0.000001888 0.000004238 22 6 0.000000495 -0.000003201 -0.000001975 23 6 -0.000000226 0.000001542 0.000000493 24 6 0.000000101 -0.000000780 -0.000001569 25 6 0.000000045 0.000000634 0.000005421 26 6 0.000000290 -0.000001829 -0.000001952 27 6 -0.000000228 0.000000905 -0.000000772 28 6 0.000000187 -0.000001066 -0.000001726 29 6 -0.000000279 0.000001601 -0.000000600 30 6 -0.000000096 0.000000626 -0.000001045 31 6 0.000000210 0.000001494 -0.000000976 32 1 0.000000187 -0.000001361 -0.000002146 33 1 0.000000284 -0.000001528 0.000001585 34 1 0.000000486 -0.000002500 0.000001081 35 1 -0.000000425 0.000002169 -0.000002714 36 1 -0.000000369 0.000001740 -0.000003031 37 1 -0.000000213 0.000000704 -0.000004415 38 1 -0.000000241 0.000001713 0.000001917 39 1 -0.000000604 0.000003376 0.000000804 40 1 0.000000205 -0.000001167 -0.000000201 41 1 -0.000000716 0.000004210 0.000000929 42 1 0.000000570 -0.000002857 0.000003727 43 1 0.000000704 -0.000004338 -0.000002305 44 1 -0.000000140 0.000001640 0.000006532 45 1 0.000000468 -0.000003026 -0.000002611 46 1 -0.000000309 0.000001611 -0.000000464 47 1 0.000000263 -0.000001800 -0.000002115 48 1 -0.000000506 0.000002869 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006532 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000480 RMS 0.000000057 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 123 124 125 127 185 DE= -3.41D-11 DEPred=-1.08D-11 R= 3.17D+00 Trust test= 3.17D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00297 0.00359 0.00477 0.00503 0.00566 Eigenvalues --- 0.00810 0.00991 0.01204 0.01490 0.01506 Eigenvalues --- 0.01713 0.01854 0.01920 0.02078 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02228 0.02245 0.02254 Eigenvalues --- 0.02266 0.02279 0.02287 0.02321 0.02478 Eigenvalues --- 0.02516 0.02605 0.02786 0.03681 0.03968 Eigenvalues --- 0.05021 0.05166 0.05314 0.05515 0.05619 Eigenvalues --- 0.05699 0.05991 0.06395 0.06539 0.06941 Eigenvalues --- 0.08142 0.08365 0.08431 0.09330 0.12296 Eigenvalues --- 0.14641 0.15145 0.15509 0.15903 0.15976 Eigenvalues --- 0.15992 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16041 0.16110 0.16174 0.16476 0.16785 Eigenvalues --- 0.17322 0.19531 0.21691 0.22118 0.22224 Eigenvalues --- 0.22866 0.23163 0.23278 0.24069 0.24094 Eigenvalues --- 0.24659 0.24811 0.24902 0.24998 0.25098 Eigenvalues --- 0.25611 0.25886 0.26370 0.26977 0.27775 Eigenvalues --- 0.28783 0.29507 0.30065 0.31529 0.31817 Eigenvalues --- 0.32722 0.33303 0.33731 0.34508 0.34525 Eigenvalues --- 0.34598 0.34696 0.34879 0.35006 0.35216 Eigenvalues --- 0.35479 0.35492 0.35579 0.35617 0.35671 Eigenvalues --- 0.35750 0.35796 0.36063 0.36073 0.36563 Eigenvalues --- 0.37101 0.40683 0.41687 0.42331 0.42693 Eigenvalues --- 0.42979 0.43730 0.44337 0.46089 0.46617 Eigenvalues --- 0.46750 0.46979 0.47636 0.47876 0.48018 Eigenvalues --- 0.48343 0.49300 0.50046 0.50553 0.52259 Eigenvalues --- 0.52566 0.53724 0.55697 0.56549 0.61374 Eigenvalues --- 0.63941 0.66890 1.32563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-3.57142079D-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= 2.96805705D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002862 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91076 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 0.00000 0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96069 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 -0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 -0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A44 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A45 2.00376 0.00000 0.00000 -0.00000 -0.00000 2.00376 A46 2.07385 -0.00000 0.00000 -0.00000 -0.00000 2.07385 A47 2.20548 -0.00000 0.00000 0.00000 0.00000 2.20548 A48 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 A49 2.11168 -0.00000 0.00000 0.00000 0.00000 2.11168 A50 2.12498 -0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06630 -0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12003 0.00000 0.00000 -0.00000 -0.00000 2.12003 A53 2.09686 -0.00000 0.00000 -0.00000 -0.00000 2.09686 A54 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21416 0.00000 0.00000 0.00000 0.00000 2.21416 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11087 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09560 A78 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A81 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09343 0.00000 0.00000 -0.00000 -0.00000 2.09343 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84308 0.00000 0.00000 0.00001 0.00001 -2.84307 D6 -0.75733 -0.00000 0.00000 0.00001 0.00001 -0.75733 D7 1.35588 -0.00000 0.00000 0.00001 0.00001 1.35589 D8 3.03743 -0.00000 0.00000 -0.00000 -0.00000 3.03742 D9 0.00984 0.00000 0.00000 0.00000 0.00000 0.00984 D10 -1.02798 -0.00000 0.00000 -0.00001 -0.00001 -1.02799 D11 1.05834 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0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 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 0.000029 0.000004 NO Predicted change in Energy=-1.171737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701411 2.596214 2 9 0 -3.549697 -0.999444 1.766628 3 9 0 -6.991871 -0.956881 -1.398882 4 8 0 -0.814831 0.236338 -1.265757 5 7 0 -2.119059 2.019093 0.700593 6 7 0 1.555738 -1.052736 0.249912 7 7 0 -1.848855 2.725712 -0.421696 8 7 0 -3.658651 3.572108 0.623471 9 7 0 8.633011 0.990607 -1.670377 10 6 0 -1.514118 -0.222433 -0.134664 11 6 0 -0.878726 -1.580935 0.288765 12 6 0 -1.367052 0.817485 1.003902 13 6 0 -2.998751 -0.433055 -0.467700 14 6 0 -0.818893 -2.561905 -0.886637 15 6 0 0.489463 -1.408485 0.897814 16 6 0 -3.943046 -0.805915 0.487393 17 6 0 -3.470898 -0.247725 -1.767057 18 6 0 2.658965 -0.984285 1.074907 19 6 0 -5.286149 -0.988217 0.208252 20 6 0 -4.810063 -0.420028 -2.100277 21 6 0 -3.203646 2.529733 1.300466 22 6 0 2.417499 -1.300406 2.383296 23 6 0 -5.695411 -0.787369 -1.100593 24 6 0 3.954003 -0.573948 0.498516 25 6 0 -2.799196 3.644534 -0.422038 26 6 0 5.152194 -0.726454 1.207429 27 6 0 3.990402 -0.017012 -0.785723 28 6 0 6.357602 -0.323692 0.655664 29 6 0 5.190418 0.387250 -1.349049 30 6 0 6.379639 0.236289 -0.627169 31 6 0 7.625823 0.653177 -1.204235 32 1 0 -1.530256 -1.997720 1.061593 33 1 0 -0.312882 1.081549 1.107284 34 1 0 -1.734997 0.429370 1.952530 35 1 0 -0.160208 -2.178877 -1.666831 36 1 0 -1.815020 -2.714667 -1.308646 37 1 0 -0.436362 -3.527136 -0.546783 38 1 0 -1.012602 1.183167 -1.366209 39 1 0 -2.758062 0.032929 -2.532522 40 1 0 -5.983067 -1.274510 0.985438 41 1 0 -5.163971 -0.273726 -3.113431 42 1 0 -3.612973 2.120614 2.212703 43 1 0 3.102400 -1.307203 3.218170 44 1 0 -2.866859 4.390500 -1.200652 45 1 0 5.152723 -1.174075 2.194982 46 1 0 3.064103 0.097041 -1.336042 47 1 0 7.280622 -0.446559 1.210563 48 1 0 5.210066 0.820128 -2.342744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447601 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599950 4.266382 6.292640 0.000000 5 N 5.073692 3.506383 6.083463 2.957323 0.000000 6 N 2.560116 5.326232 8.705707 3.094925 4.810758 7 N 5.960661 4.643104 6.400547 2.824646 1.353460 8 N 7.159159 4.713572 5.975952 4.773243 2.188183 9 N 9.348065 12.813731 15.748122 9.486535 11.058314 10 C 3.851074 2.891754 5.669519 1.406714 2.467397 11 C 2.834504 3.107459 6.372452 2.392301 3.829914 12 C 3.663035 2.940566 6.368700 2.407079 1.449611 13 C 5.014757 2.369928 4.133583 2.419605 2.855135 14 C 3.920892 4.115628 6.398762 2.823812 5.019490 15 C 1.745063 4.151743 7.838949 3.014576 4.311795 16 C 5.234196 1.352264 3.588337 3.734375 3.369430 17 C 6.251243 3.613616 3.610499 2.745963 3.613202 18 C 2.534357 6.247095 9.962882 4.363014 5.655962 19 C 6.542505 2.333222 2.343790 4.864661 4.395085 20 C 7.399937 4.108187 2.353817 4.133899 4.586468 21 C 5.942775 3.576611 5.813227 4.189463 1.340495 22 C 1.715573 6.006521 10.146878 5.111275 5.867787 23 C 7.497610 3.587480 1.341089 4.989521 4.889867 24 C 3.981633 7.621987 11.115706 5.148884 6.606571 25 C 7.097809 5.188452 6.301251 4.033034 2.089245 26 C 4.705682 8.724113 12.422732 6.530620 7.788840 27 C 4.968924 8.020771 11.039458 4.835792 6.609114 28 C 6.079666 9.992270 13.521483 7.446427 8.794569 29 C 6.287192 9.381897 12.256319 6.007722 7.764819 30 C 6.759470 10.288296 13.446802 7.222755 8.784601 31 C 8.190514 11.681157 14.707384 8.451164 10.022815 32 H 2.775306 2.360460 6.080010 3.304453 4.075757 33 H 3.334593 3.904131 7.419229 2.568590 2.075250 34 H 3.345897 2.317155 6.386579 3.352811 2.059628 35 H 4.387940 4.966723 6.945263 2.534296 5.202380 36 H 4.787620 3.925355 5.467882 3.116191 5.151502 37 H 3.827584 4.629682 7.092741 3.850182 5.928581 38 H 5.212935 4.584246 6.350790 0.972465 2.488914 39 H 6.458360 4.491678 4.493329 2.328565 3.847884 40 H 6.948925 2.570449 2.608363 5.836198 5.085225 41 H 8.352752 5.191101 2.597613 4.752798 5.392151 42 H 5.822794 3.152419 5.825073 4.845593 2.128041 43 H 2.452463 6.815577 11.105594 6.150839 6.683269 44 H 8.043888 6.190518 6.756442 4.633802 3.130097 45 H 4.439358 8.714706 12.667052 7.041142 8.081357 46 H 4.898133 7.387232 10.111247 3.882070 5.891293 47 H 6.780327 10.858670 14.518047 8.493225 9.731060 48 H 7.108235 9.845366 12.366725 6.148177 8.025926 6 7 8 9 10 6 N 0.000000 7 N 5.130203 0.000000 8 N 6.979870 2.254800 0.000000 9 N 7.612526 10.697631 12.767570 0.000000 10 C 3.203329 2.980938 4.424062 10.334123 0.000000 11 C 2.491409 4.471366 5.864628 10.046104 1.558379 12 C 3.550906 2.430183 3.603346 10.352922 1.548996 13 C 4.652133 3.361872 4.203266 11.780116 1.536037 14 C 3.034503 5.407022 6.926093 10.127837 2.553808 15 C 1.297411 4.929546 6.487559 8.869533 2.546972 16 C 5.509442 4.205291 4.389360 12.885677 2.574315 17 C 5.475699 3.644495 4.510099 12.167474 2.548399 18 C 1.379280 6.026968 7.802358 6.864839 4.411134 19 C 6.842318 5.099519 4.859806 14.184076 3.864225 20 C 6.815213 4.634876 4.968068 13.523718 3.842647 21 C 6.048924 2.199934 1.323593 12.300458 3.533910 22 C 2.314152 6.502260 7.984859 7.766182 4.791634 23 C 7.380613 5.253440 5.111343 14.449551 4.328439 24 C 2.458194 6.738524 8.669366 5.389345 5.515870 25 C 6.440599 1.321886 1.355359 11.802417 4.085026 26 C 3.736013 7.974094 9.820877 4.831786 6.818721 27 C 2.841277 6.461577 8.565958 4.832362 5.546694 28 C 4.873811 8.820742 10.747261 3.509321 7.911943 29 C 4.223877 7.475276 9.609380 3.509806 6.840851 30 C 5.069603 8.599276 10.651716 2.595181 7.922398 31 C 6.470750 9.730225 11.798305 1.159990 9.243873 32 H 3.327940 4.961094 5.978711 10.940098 2.140779 33 H 2.963444 2.720342 4.198944 9.367640 2.164664 34 H 3.990550 3.305011 3.917096 10.997092 2.197729 35 H 2.808304 5.334499 7.110444 9.346997 2.829891 36 H 4.068553 5.512308 6.830489 11.091494 2.771283 37 H 3.275033 6.411621 7.883647 10.194410 3.500352 38 H 3.769281 1.992704 4.082578 9.652328 1.934924 39 H 5.246854 3.540244 4.826711 11.463724 2.713361 40 H 7.577847 5.922289 5.387358 15.027103 4.725780 41 H 7.554696 5.218435 5.569638 13.929740 4.711382 42 H 6.374816 3.227741 2.152807 12.896486 3.924945 43 H 3.356706 7.350371 8.732236 7.730814 5.807793 44 H 7.161866 2.101101 2.150378 12.001122 4.923961 45 H 4.091005 8.430743 10.130953 5.633760 7.125983 46 H 2.472327 5.646511 7.817365 5.650042 4.743994 47 H 5.836489 9.801782 11.668850 3.492022 8.899850 48 H 4.856294 7.559764 9.748126 3.492520 7.153823 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900491 3.870882 2.495284 0.000000 16 C 3.167044 3.088358 1.393887 3.838202 4.492068 17 C 3.566961 3.638551 1.394847 3.628181 4.912572 18 C 3.672774 4.411375 5.890097 4.293255 2.217667 19 C 4.447828 4.387817 2.448940 4.861240 5.831793 20 C 4.744538 4.798093 2.438510 4.689349 6.168515 21 C 4.829740 2.528403 3.456371 6.032847 5.413940 22 C 3.915464 4.550936 6.181929 4.770543 2.436321 23 C 5.075482 5.073376 2.792502 5.193763 6.529325 24 C 4.940980 5.523145 7.020984 5.352678 3.585935 25 C 5.612395 3.475132 4.082724 6.531258 6.171733 26 C 6.160038 6.702666 8.326466 6.588465 4.722508 27 C 5.225781 5.709768 7.008744 5.442057 4.126387 28 C 7.353891 7.816254 9.424184 7.674006 5.972475 29 C 6.587161 6.980107 8.277208 6.709930 5.511083 30 C 7.538242 7.937846 9.403598 7.727618 6.302779 31 C 8.918949 9.261460 10.705323 9.041617 7.719889 32 H 1.093373 2.820522 2.635031 2.149406 2.110281 33 H 2.842354 1.091646 3.462440 4.184080 2.624482 34 H 2.746388 1.088997 2.863278 4.224671 3.072192 35 H 2.167523 4.191357 3.541629 1.090540 2.755536 36 H 2.171109 4.245545 2.704471 1.092564 3.447494 37 H 2.163682 4.706011 4.018137 1.092475 2.726297 38 H 3.224457 2.424208 2.713720 3.780618 3.754818 39 H 3.754480 3.880300 2.130390 3.633521 4.938754 40 H 5.160770 5.067976 3.424295 5.641874 6.474509 41 H 5.625573 5.706117 3.422494 5.392039 7.024179 42 H 4.987897 2.864176 3.752739 6.272063 5.568973 43 H 4.950324 5.421558 7.181491 5.813799 3.495962 44 H 6.467541 4.458241 4.880707 7.254565 7.021160 45 H 6.338578 6.920437 8.607294 6.861680 4.845987 46 H 4.582739 5.062559 6.147619 4.727538 3.726324 47 H 8.289239 8.742013 10.415482 8.629895 6.866073 48 H 7.054312 7.379601 8.512985 7.064470 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630501 6.796654 0.000000 19 C 1.383863 2.783039 7.992243 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512029 4.146732 6.838816 4.231515 4.779824 22 C 6.655487 7.280576 1.367523 8.010897 8.550740 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900463 7.769711 1.475712 9.253987 9.142553 25 C 4.684224 4.172521 7.311521 5.295713 4.835363 26 C 9.124043 9.134247 2.510026 10.489322 10.501494 27 C 8.073586 7.529093 2.484006 9.380065 8.907225 28 C 10.313302 10.122982 3.780484 11.671276 11.503096 29 C 9.392355 8.694615 3.763632 10.680616 10.061097 30 C 10.434858 9.928076 4.269693 11.759590 11.305319 31 C 11.782584 11.147448 5.704861 13.092299 12.514228 32 H 2.751665 3.850952 4.310081 3.981710 4.821169 33 H 4.138222 4.472345 3.619474 5.461279 5.724318 34 H 2.923703 4.160185 4.698462 4.202706 5.157786 35 H 4.564600 3.834066 4.109978 5.586490 4.990248 36 H 3.376031 3.006306 5.356500 4.162973 3.855169 37 H 4.557565 4.631632 4.321692 5.525995 5.585402 38 H 3.997473 2.872516 4.912973 5.045497 4.186860 39 H 3.350781 1.082977 6.587294 3.865981 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413241 4.633325 7.090288 4.059824 5.146813 43 H 7.572763 8.317646 2.212349 8.917909 9.574969 44 H 5.568699 4.711561 8.037488 6.063710 5.265601 45 H 9.261988 9.535340 2.740331 10.627873 10.875428 46 H 7.296601 6.558268 2.673215 8.560919 7.928045 47 H 11.252682 11.157999 4.654811 12.618310 12.535830 48 H 9.717672 8.765321 4.630805 10.952087 10.099492 21 22 23 24 25 21 C 0.000000 22 C 6.887652 0.000000 23 C 4.793448 8.844207 0.000000 24 C 7.842697 2.537909 9.783348 0.000000 25 C 2.091263 7.715973 5.337627 8.015529 0.000000 26 C 8.968359 3.031607 11.090591 1.400527 9.218747 27 C 7.911537 3.763483 9.721500 1.400276 7.722553 28 C 9.998763 4.411699 12.189116 2.421695 10.037689 29 C 9.059276 4.946480 10.951837 2.422008 8.677741 30 C 10.040668 5.207963 12.127606 2.794166 9.793326 31 C 11.272638 6.619176 13.399297 4.229356 10.873870 32 H 4.832713 4.221128 4.846495 5.693969 5.970460 33 H 3.238992 3.841471 6.110580 4.617096 3.884517 34 H 2.644549 4.518950 5.146542 5.956973 4.136226 35 H 6.343372 4.880555 5.735450 4.918462 6.513515 36 H 6.019923 5.791787 4.337649 6.413278 6.495699 37 H 6.910560 4.657061 5.955721 5.393448 7.551913 38 H 3.704736 5.656193 5.087462 5.588544 3.184604 39 H 4.596126 7.261507 3.369174 7.389676 4.183243 40 H 4.721937 8.516114 2.161383 9.973627 6.026194 41 H 5.584331 9.420551 2.144243 9.811919 5.309286 42 H 1.080325 6.935350 4.875535 8.213296 3.150623 43 H 7.626656 1.079884 9.814449 2.942687 8.520543 44 H 3.135518 8.553101 5.900937 8.605642 1.080409 45 H 9.184076 2.744608 11.344266 2.162193 9.659234 46 H 7.221761 4.025473 8.807196 2.146568 6.913637 47 H 10.898912 5.074872 13.184651 3.404355 11.000235 48 H 9.326643 5.884772 11.093079 3.404982 8.707161 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149264 8.073750 7.527731 8.391016 33 H 5.757253 4.827895 6.831838 6.066460 6.965101 34 H 7.023140 6.362192 8.230378 7.672260 8.517009 35 H 6.212288 4.762098 7.163627 5.942660 7.048655 36 H 7.669791 6.422905 8.738822 7.661572 8.736417 37 H 6.492537 5.654583 7.606963 6.901210 7.786379 38 H 6.948019 5.177590 7.789640 6.253898 7.489191 39 H 8.782712 6.971052 9.663696 8.043910 9.336450 40 H 11.150950 10.207272 12.381636 11.535079 12.558643 41 H 11.193662 9.449163 12.122509 10.524416 11.819330 42 H 9.270626 8.448155 10.383225 9.653513 10.557833 43 H 2.929506 4.299338 4.257942 5.300045 5.282925 44 H 9.812608 8.162130 10.524266 8.998208 10.153033 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279471 3.311493 0.000000 34 H 9.881305 2.593541 1.778255 0.000000 35 H 8.298000 3.058455 4.283620 4.731035 0.000000 36 H 10.024110 2.492617 4.743879 4.530634 1.775885 37 H 9.105278 2.474387 4.898077 4.856641 1.774421 38 H 8.656183 4.034877 2.572567 3.479094 3.481420 39 H 10.486854 4.306820 4.508513 4.617306 3.519992 40 H 13.918064 4.511802 6.141405 4.678095 6.462050 41 H 12.964683 5.797143 6.571474 6.157611 5.546161 42 H 11.838047 4.756410 3.632108 2.540627 6.742254 43 H 6.622847 5.156466 4.671845 5.293198 5.938659 44 H 11.138400 6.907504 4.774780 5.187892 7.120393 45 H 4.583639 6.828263 6.011969 7.076052 6.644582 46 H 4.597385 5.589706 4.282887 5.827221 3.960481 47 H 2.675786 8.947618 7.746424 9.088408 8.163718 48 H 2.675810 8.059883 6.517206 8.175327 6.187951 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979986 4.815648 0.000000 39 H 3.152218 4.691216 2.393734 0.000000 40 H 4.970864 6.179640 6.022951 4.948343 0.000000 41 H 4.520057 6.286704 4.733835 2.493972 4.298048 42 H 6.245997 7.042918 4.522096 5.254185 4.318610 43 H 6.830376 5.623683 6.644676 8.319340 9.355847 44 H 7.183413 8.308058 3.708459 4.557866 6.825107 45 H 7.949734 6.655227 7.499993 9.294443 11.201737 46 H 5.631367 5.100083 4.219016 5.944180 9.440429 47 H 9.706773 8.492943 8.835911 10.724541 13.291412 48 H 7.931958 7.348899 6.309279 8.009166 11.863832 41 42 43 44 45 41 H 0.000000 42 H 6.042033 0.000000 43 H 10.463754 7.606387 0.000000 44 H 5.539897 4.166541 9.360655 0.000000 45 H 11.637185 9.364439 2.295313 10.334821 0.000000 46 H 8.426018 7.827629 4.765944 7.323143 4.294904 47 H 13.175535 11.236773 4.714736 11.497064 2.454856 48 H 10.459977 10.014458 6.315976 8.904417 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9418737471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8997564518 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 413. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3031 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3447. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 814 242. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000509 -0.000003424 -0.000002260 2 9 0.000000369 -0.000002272 -0.000000375 3 9 -0.000000329 0.000001992 0.000000452 4 8 -0.000000226 0.000001552 0.000000653 5 7 0.000000163 -0.000000795 0.000003103 6 7 0.000000255 -0.000000247 -0.000001695 7 7 -0.000000017 0.000000534 0.000004164 8 7 0.000000291 -0.000000875 0.000005695 9 7 0.000000036 0.000002050 -0.000000728 10 6 0.000000029 0.000000111 0.000000129 11 6 -0.000000008 -0.000000237 -0.000001712 12 6 0.000000311 -0.000001292 0.000001510 13 6 -0.000000149 0.000000618 0.000000232 14 6 -0.000000234 0.000001135 -0.000003123 15 6 -0.000000052 -0.000001427 -0.000001719 16 6 0.000000091 -0.000000559 -0.000000026 17 6 -0.000000431 0.000002373 0.000000615 18 6 0.000000276 -0.000001528 -0.000001713 19 6 0.000000064 -0.000000167 0.000000107 20 6 -0.000000471 0.000002857 0.000000668 21 6 0.000000370 -0.000001453 0.000004106 22 6 0.000000532 -0.000003260 -0.000002292 23 6 -0.000000296 0.000001593 0.000000291 24 6 0.000000110 -0.000000813 -0.000001512 25 6 -0.000000011 0.000000577 0.000005638 26 6 0.000000242 -0.000001699 -0.000002066 27 6 -0.000000120 0.000000871 -0.000000852 28 6 0.000000117 -0.000001071 -0.000001795 29 6 -0.000000294 0.000001591 -0.000000520 30 6 -0.000000157 0.000000602 -0.000001009 31 6 -0.000000671 0.000001196 -0.000000570 32 1 0.000000202 -0.000001409 -0.000002167 33 1 0.000000298 -0.000001435 0.000001632 34 1 0.000000448 -0.000002594 0.000001073 35 1 -0.000000440 0.000002151 -0.000002702 36 1 -0.000000362 0.000001731 -0.000003038 37 1 -0.000000215 0.000000690 -0.000004416 38 1 -0.000000296 0.000001859 0.000001888 39 1 -0.000000536 0.000003364 0.000000779 40 1 0.000000192 -0.000001158 -0.000000182 41 1 -0.000000703 0.000004188 0.000000943 42 1 0.000000574 -0.000002826 0.000003727 43 1 0.000000709 -0.000004354 -0.000002308 44 1 -0.000000150 0.000001610 0.000006543 45 1 0.000000484 -0.000003088 -0.000002590 46 1 -0.000000281 0.000001661 -0.000000446 47 1 0.000000279 -0.000001846 -0.000002144 48 1 -0.000000501 0.000002927 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006543 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000439 RMS 0.000000051 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 123 124 125 127 186 DE= 3.87D-11 DEPred=-1.17D-11 R=-3.30D+00 Trust test=-3.30D+00 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00282 0.00342 0.00480 0.00503 0.00568 Eigenvalues --- 0.00814 0.00997 0.01204 0.01495 0.01506 Eigenvalues --- 0.01714 0.01854 0.01922 0.02079 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02228 0.02246 0.02254 Eigenvalues --- 0.02266 0.02279 0.02287 0.02321 0.02478 Eigenvalues --- 0.02515 0.02610 0.02790 0.03683 0.03974 Eigenvalues --- 0.05024 0.05167 0.05310 0.05515 0.05620 Eigenvalues --- 0.05700 0.05994 0.06399 0.06539 0.06939 Eigenvalues --- 0.08144 0.08373 0.08432 0.09330 0.12299 Eigenvalues --- 0.14642 0.15145 0.15512 0.15903 0.15975 Eigenvalues --- 0.15992 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16042 0.16111 0.16173 0.16476 0.16776 Eigenvalues --- 0.17320 0.19533 0.21668 0.22114 0.22224 Eigenvalues --- 0.22867 0.23166 0.23278 0.24068 0.24095 Eigenvalues --- 0.24666 0.24820 0.24904 0.24998 0.25095 Eigenvalues --- 0.25610 0.25887 0.26370 0.26979 0.27782 Eigenvalues --- 0.28783 0.29508 0.30071 0.31533 0.31819 Eigenvalues --- 0.32722 0.33303 0.33731 0.34508 0.34525 Eigenvalues --- 0.34598 0.34697 0.34879 0.35010 0.35217 Eigenvalues --- 0.35479 0.35492 0.35579 0.35617 0.35671 Eigenvalues --- 0.35750 0.35797 0.36064 0.36074 0.36566 Eigenvalues --- 0.37106 0.40682 0.41692 0.42339 0.42696 Eigenvalues --- 0.42980 0.43729 0.44337 0.46089 0.46627 Eigenvalues --- 0.46747 0.46976 0.47637 0.47877 0.48022 Eigenvalues --- 0.48338 0.49298 0.50050 0.50548 0.52257 Eigenvalues --- 0.52569 0.53721 0.55702 0.56547 0.61374 Eigenvalues --- 0.63936 0.66834 1.32522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.94076160D-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= 2.82466861D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002799 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.015565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701438 2.596209 2 9 0 -3.549692 -0.999414 1.766639 3 9 0 -6.991877 -0.956885 -1.398860 4 8 0 -0.814834 0.236324 -1.265773 5 7 0 -2.119048 2.019098 0.700573 6 7 0 1.555735 -1.052734 0.249913 7 7 0 -1.848857 2.725704 -0.421727 8 7 0 -3.658632 3.572121 0.623461 9 7 0 8.633004 0.990640 -1.670355 10 6 0 -1.514116 -0.222436 -0.134672 11 6 0 -0.878728 -1.580938 0.288763 12 6 0 -1.367040 0.817490 1.003885 13 6 0 -2.998752 -0.433057 -0.467699 14 6 0 -0.818897 -2.561913 -0.886635 15 6 0 0.489461 -1.408492 0.897813 16 6 0 -3.943045 -0.805901 0.487403 17 6 0 -3.470903 -0.247744 -1.767056 18 6 0 2.658963 -0.984295 1.074908 19 6 0 -5.286149 -0.988202 0.208269 20 6 0 -4.810069 -0.420048 -2.100270 21 6 0 -3.203622 2.529750 1.300459 22 6 0 2.417500 -1.300433 2.383292 23 6 0 -5.695415 -0.787372 -1.100577 24 6 0 3.954000 -0.573949 0.498520 25 6 0 -2.799193 3.644531 -0.422063 26 6 0 5.152194 -0.726489 1.207419 27 6 0 3.990394 -0.016970 -0.785701 28 6 0 6.357601 -0.323719 0.655658 29 6 0 5.190409 0.387302 -1.349021 30 6 0 6.379634 0.236306 -0.627156 31 6 0 7.625816 0.653203 -1.204217 32 1 0 -1.530261 -1.997718 1.061592 33 1 0 -0.312869 1.081553 1.107258 34 1 0 -1.734980 0.429382 1.952518 35 1 0 -0.160208 -2.178892 -1.666828 36 1 0 -1.815023 -2.714672 -1.308647 37 1 0 -0.436372 -3.527144 -0.546776 38 1 0 -1.012608 1.183151 -1.366234 39 1 0 -2.758068 0.032896 -2.532528 40 1 0 -5.983065 -1.274482 0.985461 41 1 0 -5.163981 -0.273760 -3.113425 42 1 0 -3.612937 2.120642 2.212706 43 1 0 3.102403 -1.307241 3.218165 44 1 0 -2.866863 4.390491 -1.200682 45 1 0 5.152727 -1.174146 2.194956 46 1 0 3.064091 0.097111 -1.336008 47 1 0 7.280626 -0.446614 1.210545 48 1 0 5.210052 0.820215 -2.342701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447602 0.000000 3 F 8.755258 4.676626 0.000000 4 O 4.599966 4.266382 6.292640 0.000000 5 N 5.073715 3.506373 6.083465 2.957325 0.000000 6 N 2.560116 5.326226 8.705705 3.094926 4.810746 7 N 5.960690 4.643091 6.400540 2.824647 1.353460 8 N 7.159179 4.713561 5.975968 4.773251 2.188183 9 N 9.348064 12.813717 15.748126 9.486534 11.058285 10 C 3.851085 2.891755 5.669519 1.406714 2.467398 11 C 2.834504 3.107465 6.372449 2.392301 3.829914 12 C 3.663056 2.940562 6.368703 2.407079 1.449612 13 C 5.014760 2.369928 4.133582 2.419605 2.855136 14 C 3.920883 4.115642 6.398763 2.823808 5.019491 15 C 1.745062 4.151742 7.838945 3.014582 4.311797 16 C 5.234196 1.352264 3.588337 3.734376 3.369425 17 C 6.251245 3.613616 3.610499 2.745963 3.613209 18 C 2.534357 6.247089 9.962881 4.363022 5.655960 19 C 6.542502 2.333222 2.343790 4.864661 4.395082 20 C 7.399936 4.108187 2.353817 4.133899 4.586475 21 C 5.942792 3.576603 5.813245 4.189469 1.340496 22 C 1.715573 6.006518 10.146875 5.111289 5.867802 23 C 7.497607 3.587481 1.341089 4.989521 4.889869 24 C 3.981632 7.621978 11.115706 5.148888 6.606560 25 C 7.097835 5.188439 6.301251 4.033039 2.089245 26 C 4.705682 8.724107 12.422731 6.530629 7.788845 27 C 4.968923 8.020756 11.039460 4.835787 6.609074 28 C 6.079666 9.992263 13.521483 7.446434 8.794566 29 C 6.287191 9.381881 12.256321 6.007717 7.764777 30 C 6.759469 10.288283 13.446803 7.222755 8.784578 31 C 8.190512 11.681144 14.707386 8.451163 10.022788 32 H 2.775304 2.360467 6.080001 3.304452 4.075759 33 H 3.334624 3.904130 7.419231 2.568590 2.075250 34 H 3.345911 2.317151 6.386582 3.352810 2.059628 35 H 4.387931 4.966736 6.945272 2.534294 5.202380 36 H 4.787613 3.925375 5.467885 3.116183 5.151502 37 H 3.827568 4.629695 7.092738 3.850180 5.928582 38 H 5.212958 4.584243 6.350786 0.972465 2.488917 39 H 6.458362 4.491678 4.493329 2.328564 3.847894 40 H 6.948920 2.570449 2.608363 5.836198 5.085220 41 H 8.352750 5.191101 2.597613 4.752798 5.392161 42 H 5.822804 3.152416 5.825102 4.845601 2.128041 43 H 2.452463 6.815574 11.105591 6.150856 6.683288 44 H 8.043916 6.190503 6.756437 4.633807 3.130097 45 H 4.439358 8.714705 12.667049 7.041154 8.081380 46 H 4.898131 7.387213 10.111248 3.882058 5.891234 47 H 6.780328 10.858666 14.518047 8.493234 9.731068 48 H 7.108233 9.845347 12.366729 6.148167 8.025868 6 7 8 9 10 6 N 0.000000 7 N 5.130199 0.000000 8 N 6.979859 2.254800 0.000000 9 N 7.612526 10.697613 12.767535 0.000000 10 C 3.203324 2.980936 4.424067 10.334115 0.000000 11 C 2.491409 4.471366 5.864631 10.046104 1.558378 12 C 3.550891 2.430184 3.603346 10.352895 1.548996 13 C 4.652130 3.361866 4.203274 11.780112 1.536037 14 C 3.034509 5.407019 6.926099 10.127847 2.553808 15 C 1.297412 4.929553 6.487561 8.869533 2.546974 16 C 5.509438 4.205280 4.389359 12.885670 2.574316 17 C 5.475698 3.644495 4.510119 12.167478 2.548398 18 C 1.379280 6.026976 7.802354 6.864838 4.411134 19 C 6.842315 5.099507 4.859808 14.184071 3.864225 20 C 6.815212 4.634873 4.968091 13.523724 3.842647 21 C 6.048910 2.199934 1.323592 12.300419 3.533915 22 C 2.314152 6.502285 7.984871 7.766181 4.791642 23 C 7.380611 5.253433 5.111357 14.449553 4.328439 24 C 2.458194 6.738524 8.669352 5.389345 5.515867 25 C 6.440594 1.321886 1.355359 11.802394 4.085028 26 C 3.736010 7.974113 9.820882 4.831786 6.818723 27 C 2.841279 6.461547 8.565915 4.832362 5.546682 28 C 4.873809 8.820754 10.747257 3.509321 7.911942 29 C 4.223878 7.475243 9.609333 3.509806 6.840839 30 C 5.069603 8.599265 10.651689 2.595181 7.922391 31 C 6.470750 9.730210 11.798273 1.159990 9.243865 32 H 3.327940 4.961094 5.978714 10.940099 2.140779 33 H 2.963427 2.720346 4.198942 9.367607 2.164664 34 H 3.990531 3.305011 3.917095 10.997060 2.197729 35 H 2.808308 5.334499 7.110453 9.347007 2.829892 36 H 4.068557 5.512301 6.830497 11.091504 2.771282 37 H 3.275043 6.411620 7.883652 10.194429 3.500351 38 H 3.769283 1.992706 4.082586 9.652325 1.934924 39 H 5.246853 3.540249 4.826737 11.463731 2.713360 40 H 7.577844 5.922276 5.387355 15.027097 4.725781 41 H 7.554696 5.218436 5.569667 13.929751 4.711382 42 H 6.374797 3.227741 2.152807 12.896439 3.924952 43 H 3.356705 7.350403 8.732253 7.730811 5.807802 44 H 7.161864 2.101101 2.150378 12.001106 4.923962 45 H 4.091001 8.430779 10.130977 5.633760 7.125989 46 H 2.472332 5.646457 7.817303 5.650042 4.743975 47 H 5.836486 9.801804 11.668858 3.492021 8.899851 48 H 4.856297 7.559711 9.748059 3.492520 7.153807 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910869 3.075598 0.000000 15 C 1.507521 2.900490 3.870881 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838211 4.492066 17 C 3.566956 3.638554 1.394847 3.628176 4.912570 18 C 3.672774 4.411369 5.890096 4.293255 2.217667 19 C 4.447828 4.387817 2.448940 4.861247 5.831791 20 C 4.744533 4.798096 2.438510 4.689345 6.168512 21 C 4.829743 2.528403 3.456382 6.032854 5.413939 22 C 3.915464 4.550946 6.181931 4.770537 2.436321 23 C 5.075479 5.073379 2.792502 5.193765 6.529322 24 C 4.940980 5.523130 7.020982 5.352682 3.585935 25 C 5.612396 3.475133 4.082724 6.531260 6.171739 26 C 6.160036 6.702665 8.326467 6.588458 4.722507 27 C 5.225784 5.709732 7.008738 5.442077 4.126389 28 C 7.353889 7.816247 9.424183 7.674002 5.972474 29 C 6.587164 6.980069 8.277202 6.709950 5.511084 30 C 7.538242 7.937823 9.403594 7.727626 6.302779 31 C 8.918949 9.261435 10.705319 9.041627 7.719889 32 H 1.093373 2.820526 2.635026 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184079 2.624486 34 H 2.746386 1.088997 2.863279 4.224672 3.072185 35 H 2.167523 4.191355 3.541635 1.090540 2.755534 36 H 2.171110 4.245546 2.704473 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224458 2.424209 2.713717 3.780614 3.754827 39 H 3.754472 3.880304 2.130390 3.633508 4.938752 40 H 5.160771 5.067976 3.424295 5.641884 6.474507 41 H 5.625566 5.706122 3.422494 5.392030 7.024176 42 H 4.987900 2.864176 3.752755 6.272073 5.568968 43 H 4.950324 5.421572 7.181495 5.813792 3.495962 44 H 6.467542 4.458241 4.880704 7.254565 7.021168 45 H 6.338573 6.920450 8.607296 6.861662 4.845983 46 H 4.582745 5.062506 6.147609 4.727572 3.726327 47 H 8.289236 8.742013 10.415483 8.629886 6.866071 48 H 7.054317 7.379552 8.512977 7.064499 6.144269 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630498 6.796656 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512033 4.146753 6.838808 4.231523 4.779847 22 C 6.655486 7.280580 1.367523 8.010894 8.550741 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900459 7.769713 1.475712 9.253983 9.142555 25 C 4.684215 4.172530 7.311526 5.295705 4.835371 26 C 9.124040 9.134249 2.510025 10.489319 10.501496 27 C 8.073578 7.529095 2.484006 9.380059 8.907228 28 C 10.313298 10.122985 3.780483 11.671273 11.503099 29 C 9.392346 8.694617 3.763632 10.680610 10.061101 30 C 10.434852 9.928079 4.269693 11.759585 11.305323 31 C 11.782577 11.147451 5.704860 13.092294 12.514233 32 H 2.751663 3.850942 4.310081 3.981706 4.821158 33 H 4.138221 4.472347 3.619470 5.461280 5.724321 34 H 2.923703 4.160188 4.698449 4.202707 5.157790 35 H 4.564611 3.834068 4.109977 5.586502 4.990251 36 H 3.376045 3.006296 5.356500 4.162986 3.855161 37 H 4.557570 4.631623 4.321694 5.525999 5.585394 38 H 3.997469 2.872514 4.912985 5.045492 4.186857 39 H 3.350781 1.082977 6.587298 3.865981 2.145394 40 H 2.151584 3.865424 8.647362 1.082440 3.409944 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413253 4.633350 7.090272 4.059842 5.146843 43 H 7.572762 8.317651 2.212348 8.917906 9.574971 44 H 5.568688 4.711567 8.037499 6.063698 5.265605 45 H 9.261987 9.535343 2.740330 10.627871 10.875429 46 H 7.296589 6.558268 2.673216 8.560912 7.928048 47 H 11.252680 11.158003 4.654811 12.618308 12.535833 48 H 9.717661 8.765323 4.630805 10.952080 10.099498 21 22 23 24 25 21 C 0.000000 22 C 6.887659 0.000000 23 C 4.793465 8.844205 0.000000 24 C 7.842679 2.537908 9.783347 0.000000 25 C 2.091263 7.715995 5.337626 8.015526 0.000000 26 C 8.968357 3.031608 11.090590 1.400527 9.218763 27 C 7.911492 3.763481 9.721500 1.400276 7.722520 28 C 9.998752 4.411699 12.189116 2.421695 10.037698 29 C 9.059226 4.946477 10.951838 2.422007 8.677703 30 C 10.040636 5.207962 12.127607 2.794165 9.793310 31 C 11.272602 6.619175 13.399299 4.229356 10.873850 32 H 4.832718 4.221127 4.846486 5.693969 5.970460 33 H 3.238989 3.841489 6.110582 4.617080 3.884518 34 H 2.644548 4.518951 5.146545 5.956952 4.136226 35 H 6.343380 4.880548 5.735458 4.918464 6.513520 36 H 6.019934 5.791782 4.337651 6.413281 6.495698 37 H 6.910566 4.657051 5.955719 5.393456 7.551914 38 H 3.704743 5.656216 5.087457 5.588551 3.184610 39 H 4.596149 7.261512 3.369174 7.389680 4.183260 40 H 4.721939 8.516108 2.161383 9.973622 6.026181 41 H 5.584357 9.420553 2.144243 9.811923 5.309300 42 H 1.080325 6.935346 4.875562 8.213269 3.150622 43 H 7.626667 1.079884 9.814448 2.942686 8.520571 44 H 3.135517 8.553127 5.900932 8.605645 1.080409 45 H 9.184092 2.744611 11.344264 2.162192 9.659268 46 H 7.221698 4.025470 8.807195 2.146568 6.913580 47 H 10.898912 5.074873 13.184652 3.404355 11.000255 48 H 9.326577 5.884769 11.093080 3.404982 8.707102 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803859 6.149267 8.073749 7.527734 8.391017 33 H 5.757254 4.827848 6.831831 6.066413 6.965072 34 H 7.023132 6.362152 8.230364 7.672219 8.516980 35 H 6.212278 4.762120 7.163620 5.942681 7.048662 36 H 7.669783 6.422923 8.738818 7.661589 8.736424 37 H 6.492529 5.654614 7.606961 6.901242 7.786395 38 H 6.948035 5.177580 7.789652 6.253885 7.489191 39 H 8.782717 6.971056 9.663702 8.043915 9.336456 40 H 11.150945 10.207264 12.381631 11.535071 12.558636 41 H 11.193665 9.449170 12.122514 10.524424 11.819338 42 H 9.270615 8.448104 10.383205 9.653459 10.557794 43 H 2.929508 4.299333 4.257943 5.300041 5.282923 44 H 9.812631 8.162101 10.524283 8.998175 10.153024 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279440 3.311500 0.000000 34 H 9.881274 2.593545 1.778255 0.000000 35 H 8.298009 3.058455 4.283615 4.731033 0.000000 36 H 10.024118 2.492618 4.743879 4.530638 1.775885 37 H 9.105295 2.474386 4.898078 4.856640 1.774421 38 H 8.656180 4.034877 2.572570 3.479095 3.481418 39 H 10.486860 4.306809 4.508516 4.617309 3.519988 40 H 13.918057 4.511800 6.141405 4.678096 6.462063 41 H 12.964692 5.797131 6.571478 6.157616 5.546162 42 H 11.838003 4.756416 3.632103 2.540626 6.742263 43 H 6.622844 5.156465 4.671868 5.293203 5.938650 44 H 11.138387 6.907503 4.774782 5.187891 7.120398 45 H 4.583639 6.828258 6.011989 7.076058 6.644560 46 H 4.597385 5.589710 4.282819 5.827169 3.960522 47 H 2.675785 8.947616 7.746427 9.088402 8.163705 48 H 2.675810 8.059887 6.517145 8.175276 6.187983 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979976 4.815645 0.000000 39 H 3.152197 4.691201 2.393733 0.000000 40 H 4.970881 6.179648 6.022946 4.948343 0.000000 41 H 4.520044 6.286691 4.733832 2.493972 4.298048 42 H 6.246013 7.042925 4.522103 5.254210 4.318623 43 H 6.830370 5.623670 6.644702 8.319347 9.355841 44 H 7.183409 8.308058 3.708463 4.557881 6.825091 45 H 7.949717 6.655202 7.500018 9.294446 11.201733 46 H 5.631396 5.100132 4.218989 5.944183 9.440420 47 H 9.706763 8.492932 8.835929 10.724546 13.291408 48 H 7.931984 7.348944 6.309255 8.009172 11.863823 41 42 43 44 45 41 H 0.000000 42 H 6.042067 0.000000 43 H 10.463757 7.606387 0.000000 44 H 5.539908 4.166540 9.360689 0.000000 45 H 11.637185 9.364444 2.295322 10.334862 0.000000 46 H 8.426026 7.827564 4.765938 7.323090 4.294904 47 H 13.175539 11.236763 4.714739 11.497092 2.454856 48 H 10.459988 10.014389 6.315971 8.904361 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833756 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9417187723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8996014951 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 1443. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2452 691. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3047. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1629 979. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000573 -0.000003488 -0.000002333 2 9 0.000000401 -0.000002258 -0.000000364 3 9 -0.000000386 0.000001999 0.000000441 4 8 -0.000000351 0.000001778 0.000000604 5 7 0.000000236 -0.000000970 0.000003424 6 7 -0.000000505 -0.000000701 -0.000001458 7 7 -0.000000005 0.000000554 0.000004292 8 7 0.000000053 -0.000000536 0.000005594 9 7 -0.000000735 0.000001777 -0.000000378 10 6 -0.000000159 0.000000258 0.000000304 11 6 0.000000081 -0.000000520 -0.000001750 12 6 0.000000197 -0.000001299 0.000001471 13 6 -0.000000117 0.000000681 0.000000217 14 6 -0.000000293 0.000001192 -0.000002991 15 6 0.000000680 -0.000000925 -0.000002164 16 6 0.000000165 -0.000000522 -0.000000275 17 6 -0.000000263 0.000002398 0.000000712 18 6 0.000000012 -0.000001505 -0.000002014 19 6 0.000000009 -0.000000176 -0.000000036 20 6 -0.000000497 0.000002879 0.000000617 21 6 0.000000599 -0.000002098 0.000004206 22 6 0.000000505 -0.000003220 -0.000001773 23 6 -0.000000234 0.000001522 0.000000564 24 6 0.000000176 -0.000000760 -0.000001564 25 6 0.000000102 0.000000690 0.000005302 26 6 0.000000428 -0.000001801 -0.000001876 27 6 -0.000000232 0.000000933 -0.000000916 28 6 0.000000195 -0.000000961 -0.000001879 29 6 -0.000000094 0.000001549 -0.000000535 30 6 0.000000006 0.000000655 -0.000001101 31 6 -0.000000053 0.000001414 -0.000000849 32 1 0.000000211 -0.000001364 -0.000002171 33 1 0.000000225 -0.000001533 0.000001588 34 1 0.000000513 -0.000002469 0.000001029 35 1 -0.000000440 0.000002153 -0.000002701 36 1 -0.000000354 0.000001735 -0.000003031 37 1 -0.000000213 0.000000701 -0.000004426 38 1 -0.000000216 0.000001697 0.000001892 39 1 -0.000000630 0.000003387 0.000000801 40 1 0.000000203 -0.000001178 -0.000000209 41 1 -0.000000734 0.000004225 0.000000904 42 1 0.000000544 -0.000002842 0.000003704 43 1 0.000000739 -0.000004326 -0.000002272 44 1 -0.000000147 0.000001667 0.000006530 45 1 0.000000445 -0.000003002 -0.000002577 46 1 -0.000000334 0.000001571 -0.000000464 47 1 0.000000224 -0.000001776 -0.000002097 48 1 -0.000000527 0.000002817 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006530 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000578 RMS 0.000000114 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 123 124 125 127 187 DE= 6.37D-12 DEPred=-1.02D-11 R=-6.27D-01 Trust test=-6.27D-01 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00310 0.00409 0.00480 0.00503 0.00564 Eigenvalues --- 0.00806 0.00980 0.01205 0.01483 0.01506 Eigenvalues --- 0.01713 0.01855 0.01918 0.02079 0.02102 Eigenvalues --- 0.02151 0.02166 0.02178 0.02196 0.02205 Eigenvalues --- 0.02213 0.02222 0.02228 0.02245 0.02255 Eigenvalues --- 0.02266 0.02279 0.02287 0.02321 0.02478 Eigenvalues --- 0.02516 0.02605 0.02782 0.03683 0.03964 Eigenvalues --- 0.05019 0.05165 0.05319 0.05516 0.05620 Eigenvalues --- 0.05700 0.05990 0.06390 0.06539 0.06948 Eigenvalues --- 0.08144 0.08360 0.08432 0.09330 0.12297 Eigenvalues --- 0.14642 0.15144 0.15506 0.15903 0.15976 Eigenvalues --- 0.15991 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16040 0.16110 0.16173 0.16477 0.16772 Eigenvalues --- 0.17320 0.19534 0.21702 0.22122 0.22224 Eigenvalues --- 0.22866 0.23163 0.23277 0.24068 0.24096 Eigenvalues --- 0.24656 0.24813 0.24904 0.25000 0.25108 Eigenvalues --- 0.25616 0.25885 0.26375 0.26980 0.27784 Eigenvalues --- 0.28785 0.29509 0.30058 0.31536 0.31813 Eigenvalues --- 0.32722 0.33309 0.33732 0.34508 0.34525 Eigenvalues --- 0.34598 0.34695 0.34879 0.35001 0.35220 Eigenvalues --- 0.35480 0.35492 0.35579 0.35617 0.35671 Eigenvalues --- 0.35750 0.35797 0.36064 0.36074 0.36564 Eigenvalues --- 0.37094 0.40681 0.41687 0.42344 0.42697 Eigenvalues --- 0.42980 0.43727 0.44333 0.46089 0.46614 Eigenvalues --- 0.46747 0.46978 0.47636 0.47876 0.48022 Eigenvalues --- 0.48358 0.49298 0.50037 0.50560 0.52262 Eigenvalues --- 0.52563 0.53724 0.55700 0.56547 0.61365 Eigenvalues --- 0.63950 0.66855 1.32559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.62519626D-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= 3.09976951D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008120 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 -0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63406 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 0.00000 0.00000 2.06082 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 2.61512 -0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 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0.00000 3.13897 D101 -3.13064 -0.00000 0.00000 -0.00000 -0.00000 -3.13064 D102 0.02405 -0.00000 0.00000 -0.00001 -0.00001 0.02404 D103 0.00933 0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11917 -0.00000 0.00000 -0.00001 -0.00001 -3.11917 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00623 -0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13695 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 3.12347 -0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01142 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 3.14001 0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000474 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-1.017487D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763097 -1.701358 2.596226 2 9 0 -3.549710 -0.999499 1.766606 3 9 0 -6.991857 -0.956885 -1.398933 4 8 0 -0.814824 0.236369 -1.265725 5 7 0 -2.119086 2.019088 0.700632 6 7 0 1.555745 -1.052737 0.249911 7 7 0 -1.848861 2.725728 -0.421639 8 7 0 -3.658690 3.572090 0.623500 9 7 0 8.633026 0.990534 -1.670423 10 6 0 -1.514121 -0.222424 -0.134647 11 6 0 -0.878720 -1.580927 0.288771 12 6 0 -1.367077 0.817480 1.003934 13 6 0 -2.998748 -0.433051 -0.467703 14 6 0 -0.818884 -2.561887 -0.886639 15 6 0 0.489469 -1.408469 0.897818 16 6 0 -3.943049 -0.805943 0.487373 17 6 0 -3.470886 -0.247691 -1.767059 18 6 0 2.658970 -0.984266 1.074907 19 6 0 -5.286148 -0.988248 0.208216 20 6 0 -4.810047 -0.419996 -2.100295 21 6 0 -3.203692 2.529707 1.300488 22 6 0 2.417501 -1.300355 2.383303 23 6 0 -5.695401 -0.787370 -1.100627 24 6 0 3.954011 -0.573946 0.498509 25 6 0 -2.799210 3.644542 -0.421988 26 6 0 5.152194 -0.726389 1.207447 27 6 0 3.990420 -0.017091 -0.785766 28 6 0 6.357604 -0.323646 0.655673 29 6 0 5.190438 0.387150 -1.349101 30 6 0 6.379651 0.236252 -0.627196 31 6 0 7.625836 0.653120 -1.204272 32 1 0 -1.530247 -1.997720 1.061598 33 1 0 -0.312911 1.081549 1.107335 34 1 0 -1.735033 0.429351 1.952553 35 1 0 -0.160206 -2.178847 -1.666833 36 1 0 -1.815011 -2.714655 -1.308644 37 1 0 -0.436342 -3.527116 -0.546794 38 1 0 -1.012594 1.183199 -1.366163 39 1 0 -2.758046 0.032987 -2.532512 40 1 0 -5.983070 -1.274567 0.985388 41 1 0 -5.163948 -0.273670 -3.113448 42 1 0 -3.613036 2.120569 2.212708 43 1 0 3.102399 -1.307136 3.218180 44 1 0 -2.866860 4.390523 -1.200589 45 1 0 5.152717 -1.173944 2.195030 46 1 0 3.064126 0.096914 -1.336105 47 1 0 7.280618 -0.446463 1.210593 48 1 0 5.210092 0.819963 -2.342824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447604 0.000000 3 F 8.755275 4.676626 0.000000 4 O 4.599922 4.266381 6.292641 0.000000 5 N 5.073655 3.506402 6.083460 2.957321 0.000000 6 N 2.560116 5.326244 8.705709 3.094922 4.810784 7 N 5.960614 4.643127 6.400559 2.824646 1.353460 8 N 7.159127 4.713597 5.975940 4.773236 2.188183 9 N 9.348067 12.813761 15.748115 9.486538 11.058379 10 C 3.851056 2.891753 5.669519 1.406714 2.467397 11 C 2.834504 3.107450 6.372457 2.392301 3.829914 12 C 3.663001 2.940573 6.368696 2.407079 1.449611 13 C 5.014752 2.369928 4.133583 2.419605 2.855135 14 C 3.920908 4.115602 6.398756 2.823820 5.019491 15 C 1.745063 4.151748 7.838955 3.014563 4.311796 16 C 5.234199 1.352264 3.588337 3.734375 3.369439 17 C 6.251241 3.613615 3.610499 2.745964 3.613191 18 C 2.534357 6.247111 9.962886 4.362999 5.655974 19 C 6.542513 2.333222 2.343790 4.864661 4.395091 20 C 7.399941 4.108187 2.353817 4.133900 4.586458 21 C 5.942748 3.576631 5.813208 4.189455 1.340495 22 C 1.715573 6.006533 10.146886 5.111248 5.867768 23 C 7.497619 3.587480 1.341089 4.989522 4.889864 24 C 3.981633 7.622007 11.115707 5.148875 6.606601 25 C 7.097766 5.188479 6.301257 4.033029 2.089245 26 C 4.705682 8.724127 12.422734 6.530604 7.788839 27 C 4.968927 8.020803 11.039456 4.835801 6.609195 28 C 6.079666 9.992288 13.521483 7.446416 8.794583 29 C 6.287195 9.381931 12.256314 6.007733 7.764906 30 C 6.759472 10.288323 13.446798 7.222755 8.784655 31 C 8.190515 11.681186 14.707378 8.451166 10.022876 32 H 2.775309 2.360448 6.080027 3.304454 4.075754 33 H 3.334540 3.904135 7.419226 2.568591 2.075249 34 H 3.345876 2.317162 6.386572 3.352811 2.059628 35 H 4.387955 4.966699 6.945244 2.534301 5.202380 36 H 4.787632 3.925316 5.467874 3.116209 5.151502 37 H 3.827612 4.629658 7.092744 3.850186 5.928582 38 H 5.212895 4.584252 6.350796 0.972465 2.488911 39 H 6.458355 4.491678 4.493328 2.328567 3.847868 40 H 6.948937 2.570449 2.608363 5.836198 5.085236 41 H 8.352756 5.191101 2.597613 4.752800 5.392137 42 H 5.822779 3.152434 5.825041 4.845585 2.128041 43 H 2.452462 6.815589 11.105602 6.150808 6.683241 44 H 8.043842 6.190547 6.756457 4.633798 3.130097 45 H 4.439356 8.714713 12.667058 7.041119 8.081324 46 H 4.898136 7.387271 10.111243 3.882094 5.891412 47 H 6.780326 10.858684 14.518048 8.493209 9.731056 48 H 7.108238 9.845405 12.366717 6.148198 8.026044 6 7 8 9 10 6 N 0.000000 7 N 5.130217 0.000000 8 N 6.979894 2.254800 0.000000 9 N 7.612525 10.697678 12.767646 0.000000 10 C 3.203339 2.980942 4.424059 10.334141 0.000000 11 C 2.491408 4.471368 5.864628 10.046102 1.558380 12 C 3.550937 2.430183 3.603345 10.352980 1.548996 13 C 4.652138 3.361882 4.203261 11.780123 1.536037 14 C 3.034492 5.407028 6.926088 10.127813 2.553808 15 C 1.297411 4.929538 6.487560 8.869532 2.546971 16 C 5.509450 4.205309 4.389370 12.885693 2.574315 17 C 5.475700 3.644495 4.510075 12.167466 2.548399 18 C 1.379280 6.026961 7.802370 6.864839 4.411135 19 C 6.842324 5.099537 4.859812 14.184085 3.864224 20 C 6.815214 4.634878 4.968042 13.523705 3.842647 21 C 6.048955 2.199934 1.323593 12.300538 3.533905 22 C 2.314152 6.502222 7.984843 7.766185 4.791624 23 C 7.380616 5.253452 5.111331 14.449547 4.328439 24 C 2.458194 6.738534 8.669397 5.389346 5.515879 25 C 6.440614 1.321886 1.355359 11.802473 4.085027 26 C 3.736017 7.974071 9.820875 4.831786 6.818721 27 C 2.841272 6.461644 8.566045 4.832362 5.546718 28 C 4.873814 8.820734 10.747275 3.509321 7.911947 29 C 4.223874 7.475351 9.609478 3.509805 6.840877 30 C 5.069604 8.599312 10.651777 2.595180 7.922413 31 C 6.470750 9.730268 11.798375 1.159989 9.243889 32 H 3.327938 4.961096 5.978711 10.940096 2.140780 33 H 2.963482 2.720337 4.198944 9.367711 2.164663 34 H 3.990588 3.305011 3.917097 10.997160 2.197730 35 H 2.808295 5.334503 7.110436 9.346974 2.829889 36 H 4.068545 5.512322 6.830483 11.091473 2.771285 37 H 3.275012 6.411626 7.883645 10.194368 3.500353 38 H 3.769280 1.992703 4.082571 9.652341 1.934925 39 H 5.246853 3.540234 4.826678 11.463709 2.713363 40 H 7.577854 5.922312 5.387374 15.027118 4.725780 41 H 7.554695 5.218432 5.569602 13.929718 4.711382 42 H 6.374853 3.227741 2.152807 12.896578 3.924937 43 H 3.356706 7.350323 8.732212 7.730819 5.807779 44 H 7.161876 2.101101 2.150378 12.001169 4.923963 45 H 4.091013 8.430688 10.130915 5.633759 7.125975 46 H 2.472318 5.646624 7.817491 5.650041 4.744031 47 H 5.836493 9.801754 11.668843 3.492022 8.899849 48 H 4.856288 7.559876 9.748260 3.492519 7.153857 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526735 2.528220 0.000000 14 C 1.532139 3.910870 3.075591 0.000000 15 C 1.507521 2.900495 3.870884 2.495284 0.000000 16 C 3.167042 3.088360 1.393887 3.838184 4.492073 17 C 3.566970 3.638544 1.394847 3.628190 4.912574 18 C 3.672774 4.411393 5.890099 4.293253 2.217667 19 C 4.447828 4.387817 2.448940 4.861224 5.831799 20 C 4.744547 4.798086 2.438510 4.689354 6.168519 21 C 4.829738 2.528402 3.456361 6.032840 5.413945 22 C 3.915464 4.550924 6.181926 4.770552 2.436322 23 C 5.075487 5.073373 2.792502 5.193758 6.529330 24 C 4.940980 5.523178 7.020988 5.352669 3.585935 25 C 5.612396 3.475131 4.082728 6.531260 6.171727 26 C 6.160043 6.702675 8.326466 6.588476 4.722511 27 C 5.225776 5.709843 7.008756 5.442018 4.126384 28 C 7.353894 7.816275 9.424185 7.674010 5.972477 29 C 6.587157 6.980184 8.277220 6.709891 5.511081 30 C 7.538242 7.937897 9.403605 7.727600 6.302779 31 C 8.918947 9.261516 10.705331 9.041596 7.719888 32 H 1.093373 2.820514 2.635042 2.149406 2.110282 33 H 2.842352 1.091646 3.462438 4.184084 2.624481 34 H 2.746390 1.088997 2.863276 4.224671 3.072207 35 H 2.167523 4.191362 3.541615 1.090540 2.755539 36 H 2.171109 4.245544 2.704466 1.092564 3.447495 37 H 2.163682 4.706011 4.018137 1.092475 2.726297 38 H 3.224456 2.424205 2.713725 3.780626 3.754803 39 H 3.754493 3.880293 2.130391 3.633541 4.938756 40 H 5.160768 5.067978 3.424295 5.641853 6.474516 41 H 5.625584 5.706109 3.422494 5.392050 7.024183 42 H 4.987894 2.864176 3.752722 6.272052 5.568985 43 H 4.950324 5.421539 7.181487 5.813810 3.495962 44 H 6.467542 4.458240 4.880715 7.254569 7.021151 45 H 6.338588 6.920419 8.607291 6.861711 4.845993 46 H 4.582729 5.062664 6.147637 4.727474 3.726319 47 H 8.289244 8.742019 10.415481 8.629909 6.866076 48 H 7.054304 7.379699 8.513002 7.064414 6.144263 16 17 18 19 20 16 C 0.000000 17 C 2.370030 0.000000 18 C 6.630510 6.796650 0.000000 19 C 1.383864 2.783039 7.992251 0.000000 20 C 2.756205 1.390715 8.135510 2.424625 0.000000 21 C 3.512031 4.146706 6.838837 4.231512 4.779796 22 C 6.655493 7.280571 1.367523 8.010906 8.550739 23 C 2.364915 2.384082 8.635232 1.385969 1.384973 24 C 7.900475 7.769706 1.475713 9.253996 9.142548 25 C 4.684242 4.172511 7.311518 5.295731 4.835355 26 C 9.124050 9.134241 2.510027 10.489329 10.501490 27 C 8.073605 7.529090 2.484007 9.380077 8.907218 28 C 10.313311 10.122975 3.780485 11.671284 11.503090 29 C 9.392374 8.694611 3.763633 10.680628 10.061087 30 C 10.434873 9.928070 4.269694 11.759600 11.305310 31 C 11.782599 11.147441 5.704862 13.092309 12.514217 32 H 2.751669 3.850971 4.310082 3.981719 4.821190 33 H 4.138222 4.472340 3.619491 5.461279 5.724313 34 H 2.923703 4.160179 4.698493 4.202704 5.157779 35 H 4.564578 3.834060 4.109978 5.586467 4.990237 36 H 3.376004 3.006323 5.356498 4.162948 3.855180 37 H 4.557552 4.631645 4.321684 5.525985 5.585415 38 H 3.997480 2.872519 4.912954 5.045504 4.186864 39 H 3.350781 1.082977 6.587287 3.865980 2.145393 40 H 2.151584 3.865424 8.647378 1.082440 3.409943 41 H 3.839247 2.163307 8.901984 3.399854 1.083114 42 H 3.413233 4.633293 7.090321 4.059807 5.146776 43 H 7.572769 8.317638 2.212350 8.917919 9.574967 44 H 5.568721 4.711556 8.037477 6.063733 5.265599 45 H 9.261991 9.535336 2.740333 10.627879 10.875427 46 H 7.296625 6.558267 2.673216 8.560934 7.928038 47 H 11.252688 11.157992 4.654812 12.618316 12.535824 48 H 9.717695 8.765317 4.630806 10.952100 10.099481 21 22 23 24 25 21 C 0.000000 22 C 6.887646 0.000000 23 C 4.793430 8.844212 0.000000 24 C 7.842738 2.537910 9.783349 0.000000 25 C 2.091264 7.715940 5.337632 8.015544 0.000000 26 C 8.968369 3.031604 11.090592 1.400527 9.218727 27 C 7.911629 3.763488 9.721501 1.400276 7.722627 28 C 9.998789 4.411698 12.189116 2.421696 10.037684 29 C 9.059375 4.946484 10.951836 2.422008 8.677824 30 C 10.040735 5.207966 12.127606 2.794166 9.793367 31 C 11.272714 6.619179 13.399295 4.229357 10.873921 32 H 4.832709 4.221129 4.846511 5.693969 5.970462 33 H 3.238994 3.841446 6.110577 4.617136 3.884514 34 H 2.644550 4.518956 5.146536 5.957018 4.136227 35 H 6.343365 4.880566 5.735431 4.918454 6.513513 36 H 6.019911 5.791793 4.337640 6.413271 6.495706 37 H 6.910556 4.657075 5.955723 5.393428 7.551914 38 H 3.704729 5.656155 5.087468 5.588535 3.184600 39 H 4.596095 7.261496 3.369173 7.389666 4.183221 40 H 4.721942 8.516127 2.161382 9.973640 6.026218 41 H 5.584296 9.420548 2.144243 9.811910 5.309269 42 H 1.080325 6.935359 4.875504 8.213348 3.150623 43 H 7.626643 1.079884 9.814455 2.942690 8.520500 44 H 3.135518 8.553061 5.900950 8.605647 1.080409 45 H 9.184051 2.744601 11.344270 2.162193 9.659179 46 H 7.221886 4.025479 8.807197 2.146568 6.913754 47 H 10.898918 5.074869 13.184651 3.404355 11.000208 48 H 9.326774 5.884778 11.093077 3.404982 8.707284 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788794 1.385930 2.426237 0.000000 30 C 2.408163 2.407853 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803864 6.149260 8.073753 7.527727 8.391015 33 H 5.757259 4.827990 6.831861 6.066557 6.965164 34 H 7.023163 6.362272 8.230411 7.672343 8.517071 35 H 6.212304 4.762055 7.163634 5.942617 7.048637 36 H 7.669802 6.422871 8.738827 7.661537 8.736401 37 H 6.492547 5.654520 7.606960 6.901147 7.786345 38 H 6.947994 5.177616 7.789623 6.253926 7.489197 39 H 8.782702 6.971042 9.663684 8.043898 9.336437 40 H 11.150961 10.207288 12.381648 11.535096 12.558658 41 H 11.193654 9.449148 12.122497 10.524397 11.819313 42 H 9.270652 8.448253 10.383266 9.653620 10.557912 43 H 2.929501 4.299346 4.257940 5.300054 5.282930 44 H 9.812577 8.162195 10.524250 8.998283 10.153064 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408168 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797702 0.000000 33 H 8.279540 3.311479 0.000000 34 H 9.881371 2.593533 1.778254 0.000000 35 H 8.297979 3.058455 4.283632 4.731039 0.000000 36 H 10.024091 2.492615 4.743882 4.530626 1.775885 37 H 9.105239 2.474390 4.898078 4.856641 1.774420 38 H 8.656193 4.034877 2.572563 3.479092 3.481425 39 H 10.486840 4.306842 4.508509 4.617301 3.519998 40 H 13.918079 4.511806 6.141406 4.678094 6.462023 41 H 12.964663 5.797167 6.571468 6.157603 5.546155 42 H 11.838134 4.756403 3.632113 2.540629 6.742244 43 H 6.622853 5.156467 4.671811 5.293198 5.938672 44 H 11.138441 6.907508 4.774775 5.187892 7.120392 45 H 4.583638 6.828270 6.011939 7.076048 6.644619 46 H 4.597384 5.589699 4.283022 5.827325 3.960403 47 H 2.675787 8.947622 7.746429 9.088428 8.163737 48 H 2.675809 8.059876 6.517330 8.175427 6.187887 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.980006 4.815652 0.000000 39 H 3.152254 4.691239 2.393733 0.000000 40 H 4.970831 6.179624 6.022959 4.948342 0.000000 41 H 4.520078 6.286724 4.733837 2.493971 4.298047 42 H 6.245975 7.042910 4.522088 5.254152 4.318602 43 H 6.830385 5.623702 6.644632 8.319327 9.355863 44 H 7.183426 8.308061 3.708456 4.557848 6.825137 45 H 7.949764 6.655268 7.499952 9.294434 11.201746 46 H 5.631310 5.099989 4.219072 5.944171 9.440448 47 H 9.706787 8.492956 8.835884 10.724528 13.291423 48 H 7.931906 7.348813 6.309330 8.009154 11.863850 41 42 43 44 45 41 H 0.000000 42 H 6.041991 0.000000 43 H 10.463750 7.606392 0.000000 44 H 5.539886 4.166541 9.360603 0.000000 45 H 11.637183 9.364431 2.295295 10.334754 0.000000 46 H 8.426001 7.827755 4.765955 7.323254 4.294905 47 H 13.175524 11.236797 4.714730 11.497024 2.454854 48 H 10.459953 10.014592 6.315987 8.904536 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833764 0.0627192 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9414035569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8992862640 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= 0.000000 -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= 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 2.44D-15 for 2273 1747. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3447 3026. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 5 cycles NFock= 5 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 0.000000467 -0.000003272 -0.000002191 2 9 0.000000360 -0.000002293 -0.000000298 3 9 -0.000000263 0.000001995 0.000000472 4 8 -0.000000189 0.000001293 0.000000677 5 7 0.000000063 -0.000000784 0.000002842 6 7 0.000000665 0.000000069 -0.000001893 7 7 0.000000018 0.000000550 0.000004142 8 7 0.000000463 -0.000001190 0.000005748 9 7 0.000000610 0.000002232 -0.000000999 10 6 0.000000201 0.000000045 0.000000135 11 6 -0.000000086 0.000000139 -0.000001706 12 6 0.000000530 -0.000001393 0.000001632 13 6 -0.000000127 0.000000514 0.000000190 14 6 -0.000000190 0.000001145 -0.000003299 15 6 -0.000000556 -0.000001817 -0.000001434 16 6 -0.000000003 -0.000000560 0.000000049 17 6 -0.000000519 0.000002346 0.000000592 18 6 0.000000403 -0.000001541 -0.000001507 19 6 0.000000066 -0.000000175 0.000000192 20 6 -0.000000448 0.000002841 0.000000720 21 6 0.000000211 -0.000000886 0.000004010 22 6 0.000000566 -0.000003339 -0.000002577 23 6 -0.000000353 0.000001611 0.000000153 24 6 0.000000139 -0.000000873 -0.000001447 25 6 -0.000000161 0.000000547 0.000005842 26 6 0.000000122 -0.000001599 -0.000002159 27 6 -0.000000082 0.000000807 -0.000000873 28 6 0.000000043 -0.000001147 -0.000001742 29 6 -0.000000400 0.000001627 -0.000000523 30 6 -0.000000240 0.000000563 -0.000000962 31 6 -0.000001129 0.000001062 -0.000000362 32 1 0.000000186 -0.000001459 -0.000002184 33 1 0.000000356 -0.000001369 0.000001694 34 1 0.000000405 -0.000002643 0.000001037 35 1 -0.000000464 0.000002132 -0.000002672 36 1 -0.000000364 0.000001724 -0.000003048 37 1 -0.000000216 0.000000673 -0.000004402 38 1 -0.000000349 0.000001988 0.000001856 39 1 -0.000000461 0.000003369 0.000000757 40 1 0.000000202 -0.000001153 -0.000000169 41 1 -0.000000688 0.000004176 0.000000955 42 1 0.000000579 -0.000002835 0.000003720 43 1 0.000000692 -0.000004370 -0.000002335 44 1 -0.000000151 0.000001563 0.000006564 45 1 0.000000507 -0.000003107 -0.000002585 46 1 -0.000000261 0.000001693 -0.000000444 47 1 0.000000324 -0.000001861 -0.000002158 48 1 -0.000000480 0.000002965 -0.000000008 ------------------------------------------------------------------- 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 0.000001098 RMS 0.000000138 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 123 124 125 127 188 DE= 3.18D-11 DEPred=-1.02D-10 R=-3.13D-01 Trust test=-3.13D-01 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00294 0.00353 0.00482 0.00503 0.00568 Eigenvalues --- 0.00812 0.00990 0.01205 0.01499 0.01506 Eigenvalues --- 0.01714 0.01855 0.01923 0.02079 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02220 0.02228 0.02246 0.02255 Eigenvalues --- 0.02266 0.02279 0.02287 0.02321 0.02478 Eigenvalues --- 0.02515 0.02615 0.02795 0.03692 0.03980 Eigenvalues --- 0.05029 0.05174 0.05306 0.05515 0.05620 Eigenvalues --- 0.05700 0.05994 0.06404 0.06539 0.06951 Eigenvalues --- 0.08150 0.08393 0.08432 0.09331 0.12303 Eigenvalues --- 0.14643 0.15143 0.15515 0.15904 0.15975 Eigenvalues --- 0.15991 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16043 0.16111 0.16169 0.16478 0.16756 Eigenvalues --- 0.17317 0.19539 0.21646 0.22110 0.22226 Eigenvalues --- 0.22868 0.23172 0.23275 0.24063 0.24095 Eigenvalues --- 0.24674 0.24832 0.24913 0.25000 0.25096 Eigenvalues --- 0.25605 0.25887 0.26373 0.26981 0.27804 Eigenvalues --- 0.28785 0.29517 0.30076 0.31541 0.31827 Eigenvalues --- 0.32722 0.33311 0.33734 0.34508 0.34525 Eigenvalues --- 0.34598 0.34700 0.34879 0.35013 0.35220 Eigenvalues --- 0.35480 0.35492 0.35578 0.35617 0.35671 Eigenvalues --- 0.35750 0.35797 0.36064 0.36074 0.36575 Eigenvalues --- 0.37098 0.40683 0.41714 0.42358 0.42698 Eigenvalues --- 0.42986 0.43725 0.44333 0.46089 0.46609 Eigenvalues --- 0.46739 0.46974 0.47640 0.47876 0.48020 Eigenvalues --- 0.48322 0.49292 0.50039 0.50528 0.52255 Eigenvalues --- 0.52556 0.53720 0.55713 0.56543 0.61353 Eigenvalues --- 0.63938 0.66584 1.32475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.84236926D-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: 0.62173 0.37827 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002889 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 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 -0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 -0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84880 -0.00000 -0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63406 0.00000 0.00000 0.00000 0.00000 2.63406 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 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 2.61512 -0.00000 -0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 -0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 -0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 -0.00000 0.00000 2.71212 A1 1.56198 -0.00000 -0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 -0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 -0.00000 -0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 -0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 -0.00000 -0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 -0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 -0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 -0.00000 0.00000 -0.00000 0.00000 1.87558 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 0.00000 -0.00000 0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 -0.00000 -0.00000 -0.00000 1.91077 A14 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A15 1.94509 -0.00000 -0.00000 -0.00000 -0.00000 1.94509 A16 1.96069 0.00000 0.00000 0.00000 0.00000 1.96069 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 -0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 -0.00000 0.00000 -0.00000 1.87429 A21 1.93205 -0.00000 -0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 0.00000 -0.00000 0.00000 1.89680 A23 1.87802 0.00000 -0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 -0.00000 -0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 -0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 0.00000 -0.00000 0.00000 -0.00000 1.92576 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 -0.00000 -0.00000 -0.00000 -0.00000 1.91847 A33 1.90018 -0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 -0.00000 0.00000 -0.00000 0.00000 1.89799 A35 1.89217 -0.00000 -0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18401 0.00000 -0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 0.00000 -0.00000 0.00000 2.04236 A41 2.15859 -0.00000 -0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06015 -0.00000 -0.00000 -0.00000 -0.00000 2.06015 A44 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A45 2.00376 -0.00000 0.00000 -0.00000 0.00000 2.00376 A46 2.07385 -0.00000 0.00000 -0.00000 0.00000 2.07385 A47 2.20548 0.00000 -0.00000 0.00000 -0.00000 2.20548 A48 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 A49 2.11168 -0.00000 -0.00000 0.00000 -0.00000 2.11168 A50 2.12498 0.00000 0.00000 -0.00000 0.00000 2.12498 A51 2.06630 0.00000 -0.00000 -0.00000 -0.00000 2.06630 A52 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A53 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A54 1.92756 0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 -0.00000 0.00000 -0.00000 -3.13985 D119 3.13379 -0.00000 -0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 -0.00000 0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.889716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763097 -1.701384 2.596220 2 9 0 -3.549705 -0.999466 1.766618 3 9 0 -6.991862 -0.956892 -1.398910 4 8 0 -0.814828 0.236357 -1.265742 5 7 0 -2.119077 2.019094 0.700612 6 7 0 1.555742 -1.052732 0.249912 7 7 0 -1.848868 2.725722 -0.421670 8 7 0 -3.658676 3.572101 0.623491 9 7 0 8.633022 0.990563 -1.670400 10 6 0 -1.514119 -0.222425 -0.134656 11 6 0 -0.878722 -1.580927 0.288768 12 6 0 -1.367066 0.817488 1.003917 13 6 0 -2.998749 -0.433052 -0.467701 14 6 0 -0.818886 -2.561892 -0.886638 15 6 0 0.489466 -1.408473 0.897817 16 6 0 -3.943048 -0.805927 0.487383 17 6 0 -3.470891 -0.247712 -1.767059 18 6 0 2.658969 -0.984275 1.074908 19 6 0 -5.286148 -0.988233 0.208234 20 6 0 -4.810053 -0.420020 -2.100288 21 6 0 -3.203670 2.529724 1.300481 22 6 0 2.417502 -1.300383 2.383299 23 6 0 -5.695404 -0.787375 -1.100611 24 6 0 3.954008 -0.573948 0.498513 25 6 0 -2.799214 3.644539 -0.422012 26 6 0 5.152196 -0.726427 1.207437 27 6 0 3.990413 -0.017048 -0.785743 28 6 0 6.357605 -0.323677 0.655667 29 6 0 5.190430 0.387202 -1.349073 30 6 0 6.379648 0.236267 -0.627182 31 6 0 7.625832 0.653143 -1.204253 32 1 0 -1.530251 -1.997716 1.061595 33 1 0 -0.312898 1.081557 1.107307 34 1 0 -1.735015 0.429365 1.952541 35 1 0 -0.160204 -2.178859 -1.666831 36 1 0 -1.815013 -2.714657 -1.308646 37 1 0 -0.436350 -3.527122 -0.546787 38 1 0 -1.012602 1.183185 -1.366189 39 1 0 -2.758053 0.032952 -2.532518 40 1 0 -5.983068 -1.274538 0.985413 41 1 0 -5.163958 -0.273709 -3.113442 42 1 0 -3.613002 2.120596 2.212712 43 1 0 3.102402 -1.307176 3.218174 44 1 0 -2.866874 4.390512 -1.200620 45 1 0 5.152722 -1.174019 2.195003 46 1 0 3.064116 0.096986 -1.336070 47 1 0 7.280623 -0.446524 1.210575 48 1 0 5.210081 0.820052 -2.342780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447605 0.000000 3 F 8.755268 4.676626 0.000000 4 O 4.599939 4.266382 6.292641 0.000000 5 N 5.073679 3.506389 6.083462 2.957324 0.000000 6 N 2.560116 5.326239 8.705707 3.094925 4.810773 7 N 5.960646 4.643110 6.400549 2.824648 1.353460 8 N 7.159147 4.713580 5.975953 4.773245 2.188183 9 N 9.348066 12.813748 15.748120 9.486540 11.058355 10 C 3.851067 2.891754 5.669519 1.406714 2.467397 11 C 2.834504 3.107456 6.372453 2.392301 3.829914 12 C 3.663023 2.940569 6.368699 2.407079 1.449611 13 C 5.014755 2.369928 4.133583 2.419605 2.855135 14 C 3.920898 4.115618 6.398756 2.823815 5.019491 15 C 1.745063 4.151747 7.838951 3.014570 4.311798 16 C 5.234199 1.352264 3.588337 3.734376 3.369433 17 C 6.251242 3.613616 3.610499 2.745963 3.613199 18 C 2.534357 6.247105 9.962884 4.363009 5.655974 19 C 6.542509 2.333222 2.343790 4.864661 4.395087 20 C 7.399939 4.108187 2.353817 4.133899 4.586465 21 C 5.942765 3.576618 5.813226 4.189463 1.340495 22 C 1.715573 6.006529 10.146882 5.111264 5.867786 23 C 7.497614 3.587480 1.341089 4.989521 4.889866 24 C 3.981633 7.621999 11.115707 5.148882 6.606594 25 C 7.097794 5.188460 6.301254 4.033036 2.089245 26 C 4.705682 8.724122 12.422733 6.530615 7.788849 27 C 4.968926 8.020789 11.039458 4.835799 6.609160 28 C 6.079666 9.992281 13.521484 7.446425 8.794586 29 C 6.287194 9.381915 12.256317 6.007730 7.764868 30 C 6.759471 10.288311 13.446801 7.222758 8.784636 31 C 8.190514 11.681174 14.707382 8.451168 10.022854 32 H 2.775307 2.360456 6.080016 3.304453 4.075756 33 H 3.334574 3.904134 7.419229 2.568590 2.075249 34 H 3.345890 2.317158 6.386577 3.352810 2.059628 35 H 4.387946 4.966714 6.945253 2.534299 5.202381 36 H 4.787625 3.925339 5.467875 3.116198 5.151502 37 H 3.827595 4.629672 7.092738 3.850184 5.928582 38 H 5.212920 4.584249 6.350791 0.972465 2.488915 39 H 6.458357 4.491678 4.493329 2.328566 3.847879 40 H 6.948931 2.570449 2.608363 5.836198 5.085228 41 H 8.352753 5.191101 2.597613 4.752799 5.392147 42 H 5.822788 3.152426 5.825070 4.845593 2.128041 43 H 2.452462 6.815586 11.105599 6.150828 6.683265 44 H 8.043873 6.190527 6.756447 4.633804 3.130097 45 H 4.439357 8.714712 12.667054 7.041134 8.081351 46 H 4.898135 7.387253 10.111246 3.882084 5.891355 47 H 6.780327 10.858680 14.518048 8.493221 9.731069 48 H 7.108237 9.845387 12.366723 6.148190 8.025989 6 7 8 9 10 6 N 0.000000 7 N 5.130215 0.000000 8 N 6.979885 2.254800 0.000000 9 N 7.612526 10.697669 12.767620 0.000000 10 C 3.203335 2.980940 4.424063 10.334134 0.000000 11 C 2.491409 4.471368 5.864630 10.046103 1.558379 12 C 3.550922 2.430183 3.603346 10.352955 1.548996 13 C 4.652136 3.361875 4.203267 11.780122 1.536037 14 C 3.034497 5.407025 6.926093 10.127823 2.553808 15 C 1.297411 4.929546 6.487562 8.869533 2.546972 16 C 5.509446 4.205296 4.389365 12.885687 2.574315 17 C 5.475698 3.644495 4.510096 12.167473 2.548399 18 C 1.379280 6.026974 7.802370 6.864839 4.411136 19 C 6.842321 5.099523 4.859810 14.184082 3.864225 20 C 6.815212 4.634875 4.968065 13.523713 3.842647 21 C 6.048941 2.199934 1.323593 12.300506 3.533910 22 C 2.314152 6.502253 7.984859 7.766184 4.791632 23 C 7.380614 5.253443 5.111343 14.449551 4.328439 24 C 2.458194 6.738541 8.669389 5.389346 5.515876 25 C 6.440612 1.321886 1.355359 11.802461 4.085028 26 C 3.736015 7.974097 9.820886 4.831786 6.818723 27 C 2.841275 6.461620 8.566008 4.832362 5.546708 28 C 4.873812 8.820753 10.747279 3.509321 7.911947 29 C 4.223875 7.475324 9.609436 3.509805 6.840865 30 C 5.069603 8.599308 10.651756 2.595181 7.922407 31 C 6.470750 9.730260 11.798351 1.159990 9.243883 32 H 3.327939 4.961095 5.978712 10.940097 2.140779 33 H 2.963466 2.720341 4.198943 9.367680 2.164664 34 H 3.990568 3.305011 3.917096 10.997128 2.197729 35 H 2.808298 5.334503 7.110444 9.346982 2.829891 36 H 4.068549 5.512313 6.830489 11.091481 2.771284 37 H 3.275022 6.411624 7.883648 10.194386 3.500352 38 H 3.769284 1.992706 4.082579 9.652343 1.934925 39 H 5.246852 3.540241 4.826706 11.463719 2.713362 40 H 7.577851 5.922295 5.387365 15.027113 4.725780 41 H 7.554694 5.218433 5.569632 13.929731 4.711382 42 H 6.374834 3.227741 2.152807 12.896536 3.924944 43 H 3.356706 7.350361 8.732234 7.730816 5.807789 44 H 7.161877 2.101101 2.150378 12.001165 4.923963 45 H 4.091008 8.430731 10.130945 5.633760 7.125981 46 H 2.472323 5.646574 7.817432 5.650042 4.744013 47 H 5.836491 9.801784 11.668860 3.492022 8.899852 48 H 4.856292 7.559829 9.748200 3.492520 7.153841 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910870 3.075593 0.000000 15 C 1.507521 2.900495 3.870883 2.495283 0.000000 16 C 3.167043 3.088359 1.393887 3.838194 4.492071 17 C 3.566963 3.638549 1.394847 3.628181 4.912572 18 C 3.672774 4.411388 5.890099 4.293252 2.217667 19 C 4.447828 4.387818 2.448940 4.861231 5.831796 20 C 4.744540 4.798091 2.438510 4.689347 6.168515 21 C 4.829740 2.528403 3.456371 6.032846 5.413944 22 C 3.915464 4.550937 6.181929 4.770545 2.436321 23 C 5.075483 5.073376 2.792502 5.193758 6.529326 24 C 4.940980 5.523165 7.020987 5.352671 3.585935 25 C 5.612396 3.475132 4.082726 6.531261 6.171734 26 C 6.160040 6.702676 8.326468 6.588467 4.722510 27 C 5.225779 5.709808 7.008751 5.442037 4.126386 28 C 7.353892 7.816270 9.424186 7.674004 5.972476 29 C 6.587159 6.980148 8.277216 6.709910 5.511082 30 C 7.538242 7.937876 9.403603 7.727606 6.302779 31 C 8.918948 9.261492 10.705329 9.041604 7.719889 32 H 1.093373 2.820519 2.635035 2.149406 2.110282 33 H 2.842355 1.091646 3.462440 4.184084 2.624485 34 H 2.746388 1.088997 2.863278 4.224671 3.072199 35 H 2.167523 4.191360 3.541622 1.090540 2.755536 36 H 2.171110 4.245545 2.704467 1.092564 3.447494 37 H 2.163683 4.706012 4.018135 1.092475 2.726296 38 H 3.224457 2.424208 2.713721 3.780621 3.754814 39 H 3.754483 3.880298 2.130390 3.633525 4.938753 40 H 5.160769 5.067977 3.424295 5.641864 6.474513 41 H 5.625575 5.706115 3.422494 5.392039 7.024179 42 H 4.987897 2.864176 3.752738 6.272061 5.568979 43 H 4.950324 5.421556 7.181491 5.813802 3.495962 44 H 6.467543 4.458241 4.880710 7.254568 7.021160 45 H 6.338582 6.920435 8.607294 6.861691 4.845989 46 H 4.582735 5.062611 6.147629 4.727507 3.726322 47 H 8.289241 8.742022 10.415483 8.629898 6.866074 48 H 7.054309 7.379651 8.512995 7.064442 6.144265 16 17 18 19 20 16 C 0.000000 17 C 2.370030 0.000000 18 C 6.630506 6.796652 0.000000 19 C 1.383863 2.783039 7.992247 0.000000 20 C 2.756205 1.390714 8.135511 2.424625 0.000000 21 C 3.512032 4.146728 6.838831 4.231517 4.779820 22 C 6.655492 7.280574 1.367523 8.010903 8.550740 23 C 2.364916 2.384082 8.635231 1.385969 1.384973 24 C 7.900470 7.769709 1.475712 9.253993 9.142551 25 C 4.684230 4.172520 7.311528 5.295719 4.835362 26 C 9.124048 9.134245 2.510026 10.489326 10.501492 27 C 8.073597 7.529093 2.484007 9.380073 8.907223 28 C 10.313308 10.122979 3.780484 11.671282 11.503094 29 C 9.392366 8.694614 3.763632 10.680623 10.061094 30 C 10.434868 9.928075 4.269694 11.759596 11.305315 31 C 11.782593 11.147446 5.704861 13.092306 12.514224 32 H 2.751667 3.850959 4.310081 3.981713 4.821176 33 H 4.138222 4.472343 3.619489 5.461280 5.724317 34 H 2.923703 4.160183 4.698479 4.202706 5.157784 35 H 4.564590 3.834061 4.109975 5.586479 4.990240 36 H 3.376019 3.006309 5.356497 4.162961 3.855169 37 H 4.557558 4.631634 4.321686 5.525988 5.585403 38 H 3.997475 2.872516 4.912970 5.045499 4.186860 39 H 3.350781 1.082977 6.587290 3.865980 2.145394 40 H 2.151584 3.865424 8.647373 1.082440 3.409944 41 H 3.839248 2.163307 8.901986 3.399854 1.083114 42 H 3.413243 4.633320 7.090306 4.059824 5.146808 43 H 7.572769 8.317643 2.212349 8.917916 9.574969 44 H 5.568706 4.711562 8.037494 6.063716 5.265602 45 H 9.261991 9.535338 2.740332 10.627877 10.875428 46 H 7.296614 6.558269 2.673216 8.560927 7.928043 47 H 11.252687 11.157997 4.654812 12.618315 12.535828 48 H 9.717685 8.765321 4.630806 10.952095 10.099489 21 22 23 24 25 21 C 0.000000 22 C 6.887655 0.000000 23 C 4.793446 8.844210 0.000000 24 C 7.842722 2.537909 9.783349 0.000000 25 C 2.091263 7.715967 5.337629 8.015548 0.000000 26 C 8.968371 3.031605 11.090592 1.400527 9.218751 27 C 7.911587 3.763486 9.721502 1.400276 7.722600 28 C 9.998783 4.411699 12.189117 2.421696 10.037702 29 C 9.059330 4.946482 10.951838 2.422008 8.677793 30 C 10.040708 5.207965 12.127607 2.794166 9.793361 31 C 11.272683 6.619177 13.399298 4.229356 10.873911 32 H 4.832712 4.221128 4.846500 5.693969 5.970461 33 H 3.238992 3.841468 6.110580 4.617122 3.884516 34 H 2.644549 4.518957 5.146541 5.956997 4.136227 35 H 6.343372 4.880557 5.735440 4.918455 6.513517 36 H 6.019920 5.791788 4.337642 6.413272 6.495702 37 H 6.910560 4.657064 5.955718 5.393435 7.551915 38 H 3.704737 5.656181 5.087463 5.588546 3.184606 39 H 4.596120 7.261501 3.369173 7.389671 4.183239 40 H 4.721941 8.516122 2.161383 9.973635 6.026201 41 H 5.584325 9.420549 2.144243 9.811915 5.309283 42 H 1.080325 6.935357 4.875532 8.213324 3.150623 43 H 7.626657 1.079884 9.814453 2.942688 8.520534 44 H 3.135518 8.553093 5.900941 8.605658 1.080409 45 H 9.184072 2.744604 11.344268 2.162193 9.659221 46 H 7.221825 4.025476 8.807198 2.146568 6.913702 47 H 10.898924 5.074871 13.184652 3.404355 11.000239 48 H 9.326711 5.884775 11.093080 3.404982 8.707232 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803862 6.149262 8.073751 7.527730 8.391016 33 H 5.757264 4.827945 6.831857 6.066511 6.965137 34 H 7.023155 6.362232 8.230398 7.672302 8.517042 35 H 6.212291 4.762075 7.163626 5.942637 7.048642 36 H 7.669793 6.422887 8.738821 7.661553 8.736406 37 H 6.492537 5.654551 7.606957 6.901178 7.786359 38 H 6.948015 5.177609 7.789640 6.253918 7.489202 39 H 8.782707 6.971048 9.663691 8.043905 9.336445 40 H 11.150956 10.207281 12.381643 11.535089 12.558652 41 H 11.193658 9.449156 12.122503 10.524407 11.819322 42 H 9.270642 8.448205 10.383249 9.653568 10.557876 43 H 2.929503 4.299342 4.257941 5.300050 5.282928 44 H 9.812609 8.162174 10.524276 8.998260 10.153066 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797703 0.000000 33 H 8.279510 3.311489 0.000000 34 H 9.881340 2.593537 1.778255 0.000000 35 H 8.297986 3.058455 4.283627 4.731036 0.000000 36 H 10.024097 2.492617 4.743882 4.530630 1.775885 37 H 9.105255 2.474388 4.898080 4.856640 1.774421 38 H 8.656195 4.034877 2.572567 3.479094 3.481423 39 H 10.486848 4.306827 4.508512 4.617304 3.519991 40 H 13.918073 4.511804 6.141406 4.678096 6.462038 41 H 12.964674 5.797151 6.571472 6.157609 5.546154 42 H 11.838094 4.756408 3.632108 2.540628 6.742253 43 H 6.622850 5.156467 4.671839 5.293203 5.938661 44 H 11.138439 6.907506 4.774778 5.187892 7.120396 45 H 4.583638 6.828266 6.011964 7.076054 6.644595 46 H 4.597384 5.589703 4.282954 5.827271 3.960443 47 H 2.675786 8.947620 7.746435 9.088422 8.163722 48 H 2.675809 8.059880 6.517269 8.175376 6.187919 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979993 4.815649 0.000000 39 H 3.152228 4.691221 2.393732 0.000000 40 H 4.970849 6.179632 6.022953 4.948342 0.000000 41 H 4.520060 6.286707 4.733834 2.493971 4.298048 42 H 6.245991 7.042916 4.522096 5.254179 4.318613 43 H 6.830378 5.623687 6.644663 8.319334 9.355857 44 H 7.183419 8.308061 3.708461 4.557864 6.825115 45 H 7.949745 6.655241 7.499981 9.294438 11.201742 46 H 5.631339 5.100038 4.219048 5.944176 9.440440 47 H 9.706776 8.492943 8.835907 10.724535 13.291419 48 H 7.931932 7.348857 6.309309 8.009162 11.863843 41 42 43 44 45 41 H 0.000000 42 H 6.042026 0.000000 43 H 10.463752 7.606393 0.000000 44 H 5.539896 4.166540 9.360643 0.000000 45 H 11.637183 9.364439 2.295304 10.334804 0.000000 46 H 8.426011 7.827691 4.765949 7.323207 4.294904 47 H 13.175530 11.236790 4.714734 11.497064 2.454855 48 H 10.459967 10.014525 6.315982 8.904489 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627193 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9411755200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8990582402 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 1127. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3416 3122. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3326 1573. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000557 -0.000003407 -0.000002282 2 9 0.000000374 -0.000002244 -0.000000378 3 9 -0.000000318 0.000001997 0.000000470 4 8 -0.000000259 0.000001597 0.000000591 5 7 0.000000210 -0.000000908 0.000003156 6 7 0.000000237 -0.000000346 -0.000001705 7 7 0.000000015 0.000000597 0.000004069 8 7 0.000000322 -0.000000851 0.000005648 9 7 -0.000000230 0.000001960 -0.000000608 10 6 0.000000019 0.000000186 0.000000195 11 6 0.000000020 -0.000000298 -0.000001810 12 6 0.000000332 -0.000001359 0.000001556 13 6 -0.000000104 0.000000653 0.000000230 14 6 -0.000000254 0.000001156 -0.000003103 15 6 -0.000000053 -0.000001339 -0.000001701 16 6 0.000000079 -0.000000579 0.000000053 17 6 -0.000000461 0.000002382 0.000000513 18 6 0.000000327 -0.000001494 -0.000001661 19 6 0.000000006 -0.000000160 0.000000021 20 6 -0.000000470 0.000002841 0.000000690 21 6 0.000000285 -0.000001446 0.000004157 22 6 0.000000526 -0.000003237 -0.000002281 23 6 -0.000000259 0.000001578 0.000000343 24 6 0.000000070 -0.000000820 -0.000001530 25 6 -0.000000045 0.000000529 0.000005622 26 6 0.000000198 -0.000001741 -0.000002065 27 6 -0.000000161 0.000000860 -0.000000769 28 6 0.000000122 -0.000001107 -0.000001717 29 6 -0.000000340 0.000001606 -0.000000563 30 6 -0.000000153 0.000000608 -0.000001021 31 6 -0.000000311 0.000001324 -0.000000741 32 1 0.000000185 -0.000001404 -0.000002153 33 1 0.000000335 -0.000001474 0.000001622 34 1 0.000000444 -0.000002565 0.000001077 35 1 -0.000000431 0.000002162 -0.000002703 36 1 -0.000000367 0.000001739 -0.000003029 37 1 -0.000000213 0.000000693 -0.000004405 38 1 -0.000000295 0.000001821 0.000001908 39 1 -0.000000557 0.000003372 0.000000791 40 1 0.000000206 -0.000001165 -0.000000182 41 1 -0.000000705 0.000004196 0.000000950 42 1 0.000000567 -0.000002851 0.000003728 43 1 0.000000689 -0.000004344 -0.000002323 44 1 -0.000000145 0.000001607 0.000006546 45 1 0.000000490 -0.000003049 -0.000002597 46 1 -0.000000280 0.000001639 -0.000000465 47 1 0.000000288 -0.000001813 -0.000002129 48 1 -0.000000492 0.000002899 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006546 RMS 0.000001800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000031 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 123 124 125 127 189 DE= -2.91D-11 DEPred=-3.89D-11 R= 7.48D-01 Trust test= 7.48D-01 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00303 0.00376 0.00477 0.00503 0.00565 Eigenvalues --- 0.00807 0.00982 0.01204 0.01490 0.01506 Eigenvalues --- 0.01713 0.01854 0.01920 0.02079 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02228 0.02245 0.02254 Eigenvalues --- 0.02266 0.02279 0.02287 0.02321 0.02478 Eigenvalues --- 0.02516 0.02610 0.02789 0.03684 0.03968 Eigenvalues --- 0.05023 0.05170 0.05310 0.05516 0.05620 Eigenvalues --- 0.05700 0.05991 0.06399 0.06539 0.06954 Eigenvalues --- 0.08147 0.08380 0.08432 0.09331 0.12298 Eigenvalues --- 0.14643 0.15143 0.15511 0.15903 0.15975 Eigenvalues --- 0.15991 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16042 0.16111 0.16171 0.16477 0.16756 Eigenvalues --- 0.17316 0.19540 0.21652 0.22111 0.22222 Eigenvalues --- 0.22868 0.23164 0.23277 0.24063 0.24093 Eigenvalues --- 0.24661 0.24821 0.24908 0.24999 0.25093 Eigenvalues --- 0.25603 0.25886 0.26374 0.26978 0.27803 Eigenvalues --- 0.28786 0.29517 0.30068 0.31545 0.31825 Eigenvalues --- 0.32722 0.33311 0.33732 0.34508 0.34525 Eigenvalues --- 0.34598 0.34700 0.34880 0.35011 0.35215 Eigenvalues --- 0.35480 0.35492 0.35578 0.35617 0.35671 Eigenvalues --- 0.35750 0.35797 0.36064 0.36074 0.36569 Eigenvalues --- 0.37098 0.40683 0.41708 0.42345 0.42695 Eigenvalues --- 0.42983 0.43729 0.44336 0.46089 0.46607 Eigenvalues --- 0.46742 0.46975 0.47638 0.47875 0.48018 Eigenvalues --- 0.48324 0.49294 0.50041 0.50528 0.52256 Eigenvalues --- 0.52558 0.53719 0.55706 0.56545 0.61358 Eigenvalues --- 0.63935 0.66627 1.32473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-7.00691531D-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= 3.02557090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000585 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84880 -0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63406 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.043909D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763095 -1.701389 2.596216 2 9 0 -3.549700 -0.999458 1.766621 3 9 0 -6.991866 -0.956889 -1.398898 4 8 0 -0.814830 0.236355 -1.265748 5 7 0 -2.119074 2.019093 0.700608 6 7 0 1.555742 -1.052733 0.249910 7 7 0 -1.848871 2.725719 -0.421677 8 7 0 -3.658674 3.572100 0.623492 9 7 0 8.633024 0.990569 -1.670390 10 6 0 -1.514119 -0.222425 -0.134660 11 6 0 -0.878722 -1.580928 0.288763 12 6 0 -1.367061 0.817488 1.003911 13 6 0 -2.998750 -0.433052 -0.467701 14 6 0 -0.818886 -2.561892 -0.886644 15 6 0 0.489466 -1.408476 0.897813 16 6 0 -3.943046 -0.805923 0.487387 17 6 0 -3.470895 -0.247715 -1.767058 18 6 0 2.658968 -0.984277 1.074907 19 6 0 -5.286148 -0.988228 0.208241 20 6 0 -4.810058 -0.420022 -2.100283 21 6 0 -3.203664 2.529725 1.300482 22 6 0 2.417500 -1.300388 2.383297 23 6 0 -5.695407 -0.787374 -1.100604 24 6 0 3.954008 -0.573949 0.498514 25 6 0 -2.799217 3.644536 -0.422016 26 6 0 5.152195 -0.726428 1.207439 27 6 0 3.990414 -0.017047 -0.785741 28 6 0 6.357604 -0.323676 0.655672 29 6 0 5.190432 0.387205 -1.349069 30 6 0 6.379648 0.236269 -0.627177 31 6 0 7.625833 0.653147 -1.204246 32 1 0 -1.530252 -1.997718 1.061589 33 1 0 -0.312893 1.081557 1.107298 34 1 0 -1.735007 0.429366 1.952537 35 1 0 -0.160202 -2.178858 -1.666835 36 1 0 -1.815012 -2.714655 -1.308654 37 1 0 -0.436352 -3.527123 -0.546794 38 1 0 -1.012606 1.183183 -1.366197 39 1 0 -2.758058 0.032946 -2.532520 40 1 0 -5.983067 -1.274530 0.985423 41 1 0 -5.163965 -0.273714 -3.113437 42 1 0 -3.612990 2.120599 2.212716 43 1 0 3.102399 -1.307181 3.218173 44 1 0 -2.866882 4.390507 -1.200625 45 1 0 5.152720 -1.174021 2.195005 46 1 0 3.064118 0.096986 -1.336069 47 1 0 7.280622 -0.446523 1.210580 48 1 0 5.210084 0.820055 -2.342776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447599 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599942 4.266382 6.292641 0.000000 5 N 5.073679 3.506384 6.083461 2.957324 0.000000 6 N 2.560116 5.326237 8.705708 3.094929 4.810771 7 N 5.960649 4.643104 6.400544 2.824647 1.353460 8 N 7.159146 4.713573 5.975950 4.773245 2.188183 9 N 9.348066 12.813744 15.748126 9.486544 11.058350 10 C 3.851067 2.891754 5.669519 1.406714 2.467397 11 C 2.834504 3.107458 6.372452 2.392301 3.829914 12 C 3.663023 2.940567 6.368700 2.407079 1.449611 13 C 5.014753 2.369928 4.133583 2.419605 2.855134 14 C 3.920898 4.115624 6.398759 2.823813 5.019490 15 C 1.745063 4.151745 7.838950 3.014573 4.311798 16 C 5.234194 1.352264 3.588337 3.734376 3.369429 17 C 6.251240 3.613616 3.610499 2.745963 3.613200 18 C 2.534357 6.247101 9.962884 4.363013 5.655972 19 C 6.542504 2.333222 2.343790 4.864661 4.395084 20 C 7.399936 4.108187 2.353817 4.133899 4.586466 21 C 5.942762 3.576613 5.813226 4.189464 1.340495 22 C 1.715573 6.006524 10.146879 5.111269 5.867785 23 C 7.497610 3.587481 1.341089 4.989521 4.889865 24 C 3.981633 7.621994 11.115708 5.148887 6.606591 25 C 7.097796 5.188453 6.301247 4.033036 2.089245 26 C 4.705682 8.724117 12.422734 6.530620 7.788846 27 C 4.968925 8.020786 11.039462 4.835803 6.609156 28 C 6.079666 9.992276 13.521485 7.446429 8.794582 29 C 6.287194 9.381912 12.256323 6.007734 7.764864 30 C 6.759471 10.288307 13.446805 7.222762 8.784632 31 C 8.190514 11.681169 14.707387 8.451172 10.022849 32 H 2.775307 2.360459 6.080012 3.304453 4.075756 33 H 3.334578 3.904133 7.419229 2.568590 2.075250 34 H 3.345885 2.317157 6.386579 3.352810 2.059628 35 H 4.387945 4.966720 6.945259 2.534298 5.202381 36 H 4.787625 3.925349 5.467879 3.116193 5.151501 37 H 3.827596 4.629678 7.092739 3.850182 5.928581 38 H 5.212924 4.584247 6.350789 0.972465 2.488916 39 H 6.458356 4.491678 4.493329 2.328566 3.847882 40 H 6.948925 2.570449 2.608363 5.836198 5.085225 41 H 8.352750 5.191101 2.597613 4.752799 5.392149 42 H 5.822782 3.152421 5.825074 4.845595 2.128041 43 H 2.452462 6.815579 11.105594 6.150832 6.683264 44 H 8.043876 6.190518 6.756438 4.633804 3.130097 45 H 4.439357 8.714706 12.667053 7.041138 8.081348 46 H 4.898135 7.387251 10.111251 3.882088 5.891352 47 H 6.780327 10.858674 14.518049 8.493225 9.731065 48 H 7.108236 9.845384 12.366730 6.148194 8.025985 6 7 8 9 10 6 N 0.000000 7 N 5.130217 0.000000 8 N 6.979884 2.254800 0.000000 9 N 7.612526 10.697670 12.767616 0.000000 10 C 3.203335 2.980939 4.424063 10.334134 0.000000 11 C 2.491409 4.471367 5.864629 10.046103 1.558379 12 C 3.550919 2.430183 3.603346 10.352948 1.548996 13 C 4.652136 3.361871 4.203266 11.780124 1.536037 14 C 3.034498 5.407023 6.926093 10.127825 2.553808 15 C 1.297412 4.929548 6.487561 8.869533 2.546972 16 C 5.509446 4.205290 4.389360 12.885687 2.574316 17 C 5.475701 3.644492 4.510097 12.167479 2.548399 18 C 1.379280 6.026977 7.802368 6.864839 4.411137 19 C 6.842321 5.099517 4.859805 14.184083 3.864225 20 C 6.815215 4.634872 4.968066 13.523721 3.842647 21 C 6.048938 2.199934 1.323593 12.300498 3.533910 22 C 2.314152 6.502256 7.984857 7.766184 4.791632 23 C 7.380615 5.253437 5.111340 14.449556 4.328439 24 C 2.458194 6.738544 8.669387 5.389346 5.515876 25 C 6.440613 1.321886 1.355359 11.802462 4.085026 26 C 3.736015 7.974100 9.820883 4.831786 6.818723 27 C 2.841275 6.461622 8.566006 4.832362 5.546708 28 C 4.873812 8.820756 10.747276 3.509322 7.911947 29 C 4.223875 7.475325 9.609434 3.509806 6.840865 30 C 5.069603 8.599309 10.651753 2.595181 7.922407 31 C 6.470750 9.730262 11.798348 1.159990 9.243883 32 H 3.327939 4.961094 5.978711 10.940098 2.140779 33 H 2.963461 2.720343 4.198943 9.367671 2.164664 34 H 3.990562 3.305011 3.917096 10.997118 2.197729 35 H 2.808298 5.334501 7.110445 9.346984 2.829891 36 H 4.068549 5.512309 6.830488 11.091482 2.771283 37 H 3.275024 6.411622 7.883647 10.194390 3.500352 38 H 3.769288 1.992706 4.082580 9.652347 1.934924 39 H 5.246855 3.540241 4.826710 11.463727 2.713361 40 H 7.577850 5.922288 5.387358 15.027112 4.725780 41 H 7.554697 5.218431 5.569635 13.929741 4.711382 42 H 6.374829 3.227741 2.152807 12.896524 3.924945 43 H 3.356706 7.350365 8.732231 7.730816 5.807790 44 H 7.161880 2.101101 2.150378 12.001170 4.923961 45 H 4.091008 8.430734 10.130942 5.633760 7.125981 46 H 2.472323 5.646575 7.817430 5.650042 4.744013 47 H 5.836491 9.801787 11.668856 3.492022 8.899852 48 H 4.856291 7.559829 9.748197 3.492520 7.153841 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910870 3.075594 0.000000 15 C 1.507521 2.900493 3.870882 2.495283 0.000000 16 C 3.167044 3.088359 1.393887 3.838199 4.492069 17 C 3.566962 3.638550 1.394847 3.628181 4.912572 18 C 3.672774 4.411384 5.890099 4.293253 2.217667 19 C 4.447828 4.387817 2.448940 4.861236 5.831794 20 C 4.744539 4.798092 2.438510 4.689348 6.168515 21 C 4.829740 2.528403 3.456372 6.032847 5.413942 22 C 3.915464 4.550934 6.181927 4.770545 2.436321 23 C 5.075482 5.073376 2.792502 5.193761 6.529325 24 C 4.940980 5.523160 7.020988 5.352672 3.585935 25 C 5.612395 3.475132 4.082723 6.531259 6.171735 26 C 6.160040 6.702671 8.326468 6.588468 4.722510 27 C 5.225779 5.709802 7.008753 5.442038 4.126386 28 C 7.353892 7.816264 9.424187 7.674006 5.972476 29 C 6.587159 6.980141 8.277218 6.709911 5.511082 30 C 7.538242 7.937869 9.403605 7.727608 6.302780 31 C 8.918948 9.261486 10.705331 9.041606 7.719889 32 H 1.093373 2.820521 2.635032 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184083 2.624485 34 H 2.746388 1.088997 2.863279 4.224671 3.072195 35 H 2.167523 4.191359 3.541627 1.090540 2.755536 36 H 2.171110 4.245545 2.704469 1.092564 3.447494 37 H 2.163682 4.706012 4.018136 1.092475 2.726296 38 H 3.224457 2.424208 2.713720 3.780619 3.754817 39 H 3.754481 3.880299 2.130390 3.633522 4.938754 40 H 5.160770 5.067976 3.424295 5.641870 6.474511 41 H 5.625573 5.706116 3.422494 5.392038 7.024179 42 H 4.987897 2.864176 3.752740 6.272063 5.568975 43 H 4.950324 5.421554 7.181489 5.813802 3.495962 44 H 6.467541 4.458241 4.880706 7.254566 7.021162 45 H 6.338582 6.920430 8.607294 6.861692 4.845989 46 H 4.582735 5.062606 6.147631 4.727508 3.726322 47 H 8.289241 8.742017 10.415484 8.629899 6.866074 48 H 7.054309 7.379645 8.512998 7.064443 6.144266 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630504 6.796654 0.000000 19 C 1.383863 2.783039 7.992246 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512030 4.146732 6.838827 4.231515 4.779823 22 C 6.655488 7.280574 1.367523 8.010898 8.550739 23 C 2.364916 2.384082 8.635230 1.385969 1.384973 24 C 7.900469 7.769713 1.475712 9.253992 9.142554 25 C 4.684223 4.172518 7.311531 5.295711 4.835359 26 C 9.124046 9.134248 2.510026 10.489324 10.501495 27 C 8.073597 7.529098 2.484007 9.380074 8.907228 28 C 10.313307 10.122983 3.780484 11.671280 11.503098 29 C 9.392367 8.694620 3.763632 10.680625 10.061100 30 C 10.434867 9.928080 4.269693 11.759596 11.305321 31 C 11.782593 11.147452 5.704861 13.092306 12.514231 32 H 2.751665 3.850954 4.310081 3.981711 4.821171 33 H 4.138222 4.472344 3.619486 5.461279 5.724317 34 H 2.923703 4.160184 4.698472 4.202706 5.157786 35 H 4.564596 3.834064 4.109975 5.586486 4.990245 36 H 3.376026 3.006306 5.356498 4.162968 3.855168 37 H 4.557562 4.631632 4.321687 5.525991 5.585402 38 H 3.997473 2.872515 4.912975 5.045497 4.186859 39 H 3.350781 1.082977 6.587294 3.865981 2.145394 40 H 2.151584 3.865424 8.647371 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413243 4.633325 7.090298 4.059825 5.146813 43 H 7.572764 8.317643 2.212349 8.917911 9.574968 44 H 5.568698 4.711558 8.037498 6.063707 5.265596 45 H 9.261988 9.535340 2.740332 10.627874 10.875429 46 H 7.296615 6.558274 2.673216 8.560930 7.928049 47 H 11.252685 11.158000 4.654811 12.618313 12.535831 48 H 9.717686 8.765328 4.630806 10.952098 10.099497 21 22 23 24 25 21 C 0.000000 22 C 6.887650 0.000000 23 C 4.793447 8.844208 0.000000 24 C 7.842717 2.537909 9.783350 0.000000 25 C 2.091263 7.715970 5.337623 8.015550 0.000000 26 C 8.968365 3.031605 11.090593 1.400527 9.218753 27 C 7.911582 3.763486 9.721505 1.400276 7.722602 28 C 9.998776 4.411698 12.189118 2.421696 10.037704 29 C 9.059324 4.946482 10.951843 2.422008 8.677795 30 C 10.040701 5.207964 12.127611 2.794166 9.793362 31 C 11.272676 6.619177 13.399302 4.229356 10.873912 32 H 4.832713 4.221128 4.846497 5.693969 5.970459 33 H 3.238992 3.841468 6.110580 4.617116 3.884517 34 H 2.644549 4.518950 5.146542 5.956989 4.136226 35 H 6.343373 4.880557 5.735446 4.918455 6.513517 36 H 6.019922 5.791788 4.337645 6.413273 6.495698 37 H 6.910560 4.657065 5.955719 5.393437 7.551913 38 H 3.704738 5.656187 5.087461 5.588552 3.184607 39 H 4.596125 7.261503 3.369173 7.389676 4.183241 40 H 4.721937 8.516116 2.161383 9.973633 6.026192 41 H 5.584329 9.420550 2.144243 9.811919 5.309281 42 H 1.080325 6.935348 4.875536 8.213315 3.150623 43 H 7.626652 1.079884 9.814450 2.942688 8.520537 44 H 3.135518 8.553097 5.900933 8.605663 1.080409 45 H 9.184065 2.744604 11.344267 2.162193 9.659223 46 H 7.221821 4.025476 8.807202 2.146568 6.913704 47 H 10.898917 5.074870 13.184653 3.404355 11.000241 48 H 9.326706 5.884775 11.093086 3.404982 8.707233 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803862 6.149262 8.073751 7.527730 8.391016 33 H 5.757258 4.827937 6.831850 6.066502 6.965129 34 H 7.023146 6.362223 8.230388 7.672293 8.517032 35 H 6.212292 4.762076 7.163626 5.942637 7.048643 36 H 7.669794 6.422888 8.738822 7.661554 8.736408 37 H 6.492540 5.654554 7.606960 6.901181 7.786362 38 H 6.948020 5.177614 7.789646 6.253923 7.489207 39 H 8.782712 6.971055 9.663697 8.043913 9.336452 40 H 11.150953 10.207281 12.381640 11.535089 12.558651 41 H 11.193662 9.449164 12.122509 10.524416 11.819330 42 H 9.270632 8.448197 10.383238 9.653559 10.557865 43 H 2.929503 4.299342 4.257941 5.300049 5.282927 44 H 9.812614 8.162179 10.524282 8.998265 10.153071 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797703 0.000000 33 H 8.279501 3.311492 0.000000 34 H 9.881330 2.593539 1.778255 0.000000 35 H 8.297988 3.058455 4.283624 4.731036 0.000000 36 H 10.024099 2.492617 4.743881 4.530633 1.775885 37 H 9.105259 2.474387 4.898080 4.856641 1.774421 38 H 8.656200 4.034876 2.572567 3.479094 3.481422 39 H 10.486856 4.306823 4.508512 4.617306 3.519992 40 H 13.918073 4.511803 6.141406 4.678096 6.462046 41 H 12.964684 5.797146 6.571473 6.157611 5.546158 42 H 11.838083 4.756409 3.632107 2.540627 6.742255 43 H 6.622849 5.156466 4.671839 5.293196 5.938661 44 H 11.138445 6.907504 4.774780 5.187891 7.120395 45 H 4.583638 6.828266 6.011960 7.076045 6.644595 46 H 4.597384 5.589703 4.282945 5.827264 3.960444 47 H 2.675786 8.947620 7.746429 9.088412 8.163723 48 H 2.675809 8.059880 6.517259 8.175367 6.187920 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979988 4.815648 0.000000 39 H 3.152221 4.691217 2.393732 0.000000 40 H 4.970858 6.179636 6.022951 4.948343 0.000000 41 H 4.520057 6.286704 4.733833 2.493972 4.298048 42 H 6.245995 7.042917 4.522097 5.254185 4.318612 43 H 6.830379 5.623688 6.644669 8.319336 9.355850 44 H 7.183413 8.308058 3.708461 4.557864 6.825105 45 H 7.949746 6.655244 7.499987 9.294442 11.201738 46 H 5.631339 5.100040 4.219053 5.944184 9.440441 47 H 9.706777 8.492947 8.835913 10.724541 13.291415 48 H 7.931932 7.348860 6.309313 8.009171 11.863844 41 42 43 44 45 41 H 0.000000 42 H 6.042033 0.000000 43 H 10.463752 7.606384 0.000000 44 H 5.539892 4.166540 9.360649 0.000000 45 H 11.637186 9.364428 2.295304 10.334810 0.000000 46 H 8.426019 7.827685 4.765949 7.323211 4.294904 47 H 13.175535 11.236778 4.714733 11.497070 2.454855 48 H 10.459978 10.014517 6.315982 8.904494 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833764 0.0627193 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9413572090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8992399214 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 2400. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3167 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3121 594. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000554 -0.000003415 -0.000002278 2 9 0.000000362 -0.000002278 -0.000000397 3 9 -0.000000329 0.000001984 0.000000439 4 8 -0.000000244 0.000001609 0.000000629 5 7 0.000000218 -0.000000899 0.000003223 6 7 0.000000107 -0.000000363 -0.000001667 7 7 0.000000057 0.000000648 0.000004111 8 7 0.000000279 -0.000000879 0.000005639 9 7 -0.000000280 0.000001926 -0.000000613 10 6 0.000000009 0.000000175 0.000000149 11 6 0.000000022 -0.000000339 -0.000001765 12 6 0.000000304 -0.000001358 0.000001499 13 6 -0.000000109 0.000000657 0.000000275 14 6 -0.000000246 0.000001153 -0.000003073 15 6 0.000000085 -0.000001304 -0.000001789 16 6 0.000000109 -0.000000572 0.000000023 17 6 -0.000000467 0.000002414 0.000000521 18 6 0.000000272 -0.000001508 -0.000001738 19 6 0.000000009 -0.000000186 0.000000004 20 6 -0.000000475 0.000002863 0.000000683 21 6 0.000000217 -0.000001541 0.000004107 22 6 0.000000512 -0.000003241 -0.000002204 23 6 -0.000000254 0.000001573 0.000000382 24 6 0.000000113 -0.000000799 -0.000001516 25 6 0.000000036 0.000000620 0.000005628 26 6 0.000000203 -0.000001724 -0.000002046 27 6 -0.000000163 0.000000872 -0.000000789 28 6 0.000000119 -0.000001107 -0.000001703 29 6 -0.000000344 0.000001596 -0.000000591 30 6 -0.000000171 0.000000594 -0.000001019 31 6 -0.000000232 0.000001352 -0.000000754 32 1 0.000000199 -0.000001408 -0.000002145 33 1 0.000000296 -0.000001466 0.000001614 34 1 0.000000435 -0.000002567 0.000001087 35 1 -0.000000441 0.000002156 -0.000002704 36 1 -0.000000366 0.000001733 -0.000003028 37 1 -0.000000210 0.000000699 -0.000004414 38 1 -0.000000282 0.000001827 0.000001900 39 1 -0.000000549 0.000003386 0.000000803 40 1 0.000000209 -0.000001175 -0.000000186 41 1 -0.000000707 0.000004199 0.000000947 42 1 0.000000567 -0.000002855 0.000003707 43 1 0.000000706 -0.000004343 -0.000002306 44 1 -0.000000133 0.000001626 0.000006550 45 1 0.000000490 -0.000003064 -0.000002600 46 1 -0.000000285 0.000001655 -0.000000457 47 1 0.000000294 -0.000001835 -0.000002139 48 1 -0.000000494 0.000002910 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006550 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000053 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 123 124 125 127 190 DE= -3.77D-11 DEPred=-1.04D-12 R= 3.62D+01 Trust test= 3.62D+01 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00308 0.00401 0.00476 0.00505 0.00570 Eigenvalues --- 0.00809 0.00987 0.01206 0.01488 0.01507 Eigenvalues --- 0.01717 0.01858 0.01928 0.02080 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02206 Eigenvalues --- 0.02213 0.02221 0.02228 0.02246 0.02254 Eigenvalues --- 0.02266 0.02279 0.02287 0.02321 0.02478 Eigenvalues --- 0.02516 0.02622 0.02794 0.03683 0.03973 Eigenvalues --- 0.05025 0.05169 0.05307 0.05516 0.05620 Eigenvalues --- 0.05700 0.05992 0.06397 0.06539 0.06963 Eigenvalues --- 0.08149 0.08378 0.08432 0.09331 0.12305 Eigenvalues --- 0.14643 0.15142 0.15511 0.15903 0.15975 Eigenvalues --- 0.15990 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16041 0.16111 0.16169 0.16476 0.16745 Eigenvalues --- 0.17314 0.19542 0.21649 0.22111 0.22221 Eigenvalues --- 0.22868 0.23164 0.23275 0.24060 0.24095 Eigenvalues --- 0.24660 0.24836 0.24927 0.25002 0.25093 Eigenvalues --- 0.25601 0.25888 0.26378 0.26978 0.27809 Eigenvalues --- 0.28788 0.29519 0.30072 0.31548 0.31825 Eigenvalues --- 0.32722 0.33306 0.33729 0.34508 0.34525 Eigenvalues --- 0.34598 0.34700 0.34880 0.35004 0.35206 Eigenvalues --- 0.35479 0.35492 0.35578 0.35617 0.35671 Eigenvalues --- 0.35751 0.35797 0.36064 0.36073 0.36561 Eigenvalues --- 0.37087 0.40685 0.41709 0.42328 0.42693 Eigenvalues --- 0.42982 0.43729 0.44334 0.46088 0.46573 Eigenvalues --- 0.46738 0.46974 0.47635 0.47873 0.48013 Eigenvalues --- 0.48300 0.49291 0.50025 0.50520 0.52253 Eigenvalues --- 0.52551 0.53717 0.55703 0.56545 0.61349 Eigenvalues --- 0.63931 0.66492 1.32463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-6.56259088D-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= 3.08013003D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003312 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 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 0.00000 0.00000 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D83 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D84 -0.00675 0.00000 0.00000 -0.00000 -0.00000 -0.00675 D85 0.00302 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 -2.92637 0.00000 0.00000 0.00000 0.00000 -2.92637 D90 0.21685 0.00000 0.00000 -0.00000 -0.00000 0.21685 D91 0.22990 0.00000 0.00000 -0.00000 -0.00000 0.22990 D92 -2.91006 -0.00000 0.00000 -0.00000 -0.00000 -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 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D96 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D97 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13064 -0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02405 -0.00000 0.00000 -0.00000 -0.00000 0.02404 D103 0.00933 -0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11917 0.00000 0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13695 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 3.12347 D112 -0.01142 -0.00000 0.00000 0.00000 0.00000 -0.01142 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 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.884688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763102 -1.701345 2.596233 2 9 0 -3.549713 -0.999501 1.766607 3 9 0 -6.991849 -0.956917 -1.398944 4 8 0 -0.814824 0.236381 -1.265719 5 7 0 -2.119102 2.019098 0.700631 6 7 0 1.555747 -1.052720 0.249918 7 7 0 -1.848872 2.725741 -0.421638 8 7 0 -3.658714 3.572091 0.623488 9 7 0 8.633036 0.990498 -1.670437 10 6 0 -1.514122 -0.222413 -0.134642 11 6 0 -0.878718 -1.580912 0.288779 12 6 0 -1.367088 0.817494 1.003939 13 6 0 -2.998748 -0.433050 -0.467700 14 6 0 -0.818877 -2.561874 -0.886629 15 6 0 0.489471 -1.408453 0.897826 16 6 0 -3.943049 -0.805948 0.487372 17 6 0 -3.470884 -0.247694 -1.767058 18 6 0 2.658975 -0.984258 1.074912 19 6 0 -5.286145 -0.988265 0.208211 20 6 0 -4.810042 -0.420010 -2.100299 21 6 0 -3.203715 2.529710 1.300478 22 6 0 2.417507 -1.300351 2.383307 23 6 0 -5.695395 -0.787391 -1.100634 24 6 0 3.954016 -0.573944 0.498510 25 6 0 -2.799227 3.644548 -0.421993 26 6 0 5.152203 -0.726421 1.207434 27 6 0 3.990421 -0.017063 -0.785753 28 6 0 6.357614 -0.323687 0.655656 29 6 0 5.190440 0.387172 -1.349091 30 6 0 6.379658 0.236238 -0.627201 31 6 0 7.625845 0.653095 -1.204282 32 1 0 -1.530243 -1.997707 1.061605 33 1 0 -0.312923 1.081568 1.107344 34 1 0 -1.735047 0.429363 1.952556 35 1 0 -0.160200 -2.178835 -1.666823 36 1 0 -1.815003 -2.714646 -1.308636 37 1 0 -0.436333 -3.527102 -0.546782 38 1 0 -1.012598 1.183210 -1.366158 39 1 0 -2.758043 0.032989 -2.532508 40 1 0 -5.983068 -1.274589 0.985381 41 1 0 -5.163941 -0.273688 -3.113453 42 1 0 -3.613064 2.120570 2.212695 43 1 0 3.102407 -1.307137 3.218181 44 1 0 -2.866875 4.390529 -1.200595 45 1 0 5.152728 -1.173999 2.195007 46 1 0 3.064124 0.096970 -1.336080 47 1 0 7.280633 -0.446533 1.210564 48 1 0 5.210092 0.820007 -2.342805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447610 0.000000 3 F 8.755277 4.676626 0.000000 4 O 4.599924 4.266383 6.292642 0.000000 5 N 5.073668 3.506408 6.083465 2.957321 0.000000 6 N 2.560116 5.326247 8.705706 3.094923 4.810792 7 N 5.960624 4.643135 6.400571 2.824648 1.353460 8 N 7.159142 4.713603 5.975946 4.773235 2.188183 9 N 9.348067 12.813772 15.748117 9.486547 11.058411 10 C 3.851060 2.891754 5.669519 1.406714 2.467397 11 C 2.834505 3.107448 6.372453 2.392300 3.829915 12 C 3.663012 2.940576 6.368698 2.407079 1.449611 13 C 5.014756 2.369928 4.133583 2.419606 2.855136 14 C 3.920905 4.115597 6.398745 2.823820 5.019491 15 C 1.745063 4.151750 7.838953 3.014563 4.311803 16 C 5.234203 1.352264 3.588337 3.734377 3.369443 17 C 6.251243 3.613616 3.610499 2.745964 3.613191 18 C 2.534357 6.247118 9.962886 4.363002 5.655992 19 C 6.542517 2.333222 2.343790 4.864662 4.395097 20 C 7.399943 4.108187 2.353817 4.133900 4.586460 21 C 5.942764 3.576636 5.813210 4.189454 1.340496 22 C 1.715573 6.006542 10.146888 5.111252 5.867790 23 C 7.497621 3.587480 1.341089 4.989523 4.889868 24 C 3.981633 7.622015 11.115707 5.148880 6.606623 25 C 7.097778 5.188487 6.301270 4.033030 2.089245 26 C 4.705682 8.724138 12.422735 6.530612 7.788876 27 C 4.968926 8.020807 11.039456 4.835803 6.609202 28 C 6.079666 9.992300 13.521484 7.446424 8.794622 29 C 6.287194 9.381936 12.256314 6.007736 7.764918 30 C 6.759472 10.288332 13.446799 7.222762 8.784683 31 C 8.190515 11.681197 14.707380 8.451173 10.022906 32 H 2.775310 2.360445 6.080023 3.304453 4.075755 33 H 3.334550 3.904137 7.419229 2.568594 2.075249 34 H 3.345891 2.317162 6.386571 3.352811 2.059629 35 H 4.387952 4.966696 6.945234 2.534302 5.202381 36 H 4.787630 3.925310 5.467861 3.116209 5.151501 37 H 3.827606 4.629651 7.092730 3.850186 5.928582 38 H 5.212899 4.584256 6.350800 0.972465 2.488910 39 H 6.458356 4.491678 4.493328 2.328566 3.847865 40 H 6.948940 2.570448 2.608363 5.836199 5.085243 41 H 8.352757 5.191101 2.597613 4.752800 5.392138 42 H 5.822797 3.152436 5.825036 4.845583 2.128041 43 H 2.452462 6.815601 11.105607 6.150814 6.683267 44 H 8.043852 6.190556 6.756473 4.633799 3.130097 45 H 4.439357 8.714726 12.667058 7.041128 8.081370 46 H 4.898135 7.387270 10.111243 3.882091 5.891401 47 H 6.780327 10.858699 14.518049 8.493219 9.731103 48 H 7.108237 9.845409 12.366718 6.148200 8.026046 6 7 8 9 10 6 N 0.000000 7 N 5.130223 0.000000 8 N 6.979903 2.254800 0.000000 9 N 7.612524 10.697709 12.767688 0.000000 10 C 3.203341 2.980945 4.424058 10.334150 0.000000 11 C 2.491408 4.471370 5.864627 10.046101 1.558379 12 C 3.550945 2.430183 3.603345 10.353005 1.548996 13 C 4.652139 3.361888 4.203260 11.780131 1.536037 14 C 3.034489 5.407031 6.926085 10.127802 2.553808 15 C 1.297412 4.929542 6.487566 8.869532 2.546972 16 C 5.509450 4.205318 4.389373 12.885701 2.574316 17 C 5.475699 3.644502 4.510072 12.167470 2.548399 18 C 1.379280 6.026975 7.802390 6.864839 4.411141 19 C 6.842323 5.099549 4.859818 14.184091 3.864225 20 C 6.815211 4.634887 4.968042 13.523707 3.842647 21 C 6.048964 2.199934 1.323592 12.300577 3.533903 22 C 2.314152 6.502239 7.984868 7.766185 4.791630 23 C 7.380614 5.253463 5.111335 14.449551 4.328439 24 C 2.458194 6.738553 8.669422 5.389346 5.515885 25 C 6.440621 1.321886 1.355359 11.802510 4.085028 26 C 3.736014 7.974105 9.820920 4.831786 6.818731 27 C 2.841274 6.461648 8.566052 4.832362 5.546721 28 C 4.873812 8.820770 10.747323 3.509322 7.911957 29 C 4.223874 7.475359 9.609491 3.509805 6.840880 30 C 5.069602 8.599337 10.651810 2.595181 7.922420 31 C 6.470749 9.730296 11.798413 1.159990 9.243898 32 H 3.327939 4.961098 5.978711 10.940095 2.140780 33 H 2.963494 2.720336 4.198945 9.367740 2.164665 34 H 3.990598 3.305011 3.917098 10.997186 2.197729 35 H 2.808292 5.334507 7.110434 9.346961 2.829889 36 H 4.068543 5.512324 6.830478 11.091462 2.771285 37 H 3.275008 6.411628 7.883642 10.194350 3.500352 38 H 3.769282 1.992705 4.082569 9.652357 1.934925 39 H 5.246851 3.540237 4.826672 11.463711 2.713362 40 H 7.577854 5.922323 5.387383 15.027125 4.725780 41 H 7.554691 5.218441 5.569601 13.929718 4.711382 42 H 6.374863 3.227741 2.152807 12.896618 3.924935 43 H 3.356706 7.350343 8.732242 7.730820 5.807787 44 H 7.161881 2.101101 2.150378 12.001205 4.923964 45 H 4.091009 8.430729 10.130970 5.633760 7.125986 46 H 2.472323 5.646607 7.817476 5.650042 4.744028 47 H 5.836490 9.801799 11.668903 3.492023 8.899861 48 H 4.856290 7.559873 9.748261 3.492519 7.153858 11 12 13 14 15 11 C 0.000000 12 C 2.549963 0.000000 13 C 2.526733 2.528220 0.000000 14 C 1.532140 3.910871 3.075587 0.000000 15 C 1.507521 2.900501 3.870884 2.495283 0.000000 16 C 3.167039 3.088362 1.393887 3.838178 4.492073 17 C 3.566968 3.638544 1.394847 3.628185 4.912573 18 C 3.672774 4.411408 5.890103 4.293247 2.217667 19 C 4.447824 4.387819 2.448940 4.861215 5.831798 20 C 4.744544 4.798087 2.438510 4.689346 6.168517 21 C 4.829738 2.528403 3.456358 6.032837 5.413952 22 C 3.915464 4.550943 6.181931 4.770546 2.436322 23 C 5.075483 5.073374 2.792502 5.193748 6.529328 24 C 4.940980 5.523196 7.020993 5.352661 3.585935 25 C 5.612396 3.475132 4.082732 6.531260 6.171732 26 C 6.160040 6.702704 8.326473 6.588459 4.722510 27 C 5.225778 5.709850 7.008758 5.442021 4.126386 28 C 7.353891 7.816305 9.424193 7.673992 5.972476 29 C 6.587158 6.980194 8.277223 6.709891 5.511082 30 C 7.538241 7.937919 9.403611 7.727590 6.302779 31 C 8.918946 9.261539 10.705337 9.041585 7.719888 32 H 1.093373 2.820514 2.635040 2.149406 2.110282 33 H 2.842354 1.091646 3.462440 4.184088 2.624489 34 H 2.746390 1.088997 2.863273 4.224670 3.072214 35 H 2.167524 4.191364 3.541613 1.090540 2.755537 36 H 2.171110 4.245543 2.704461 1.092564 3.447494 37 H 2.163682 4.706012 4.018132 1.092475 2.726294 38 H 3.224456 2.424205 2.713727 3.780626 3.754804 39 H 3.754491 3.880291 2.130390 3.633538 4.938754 40 H 5.160763 5.067980 3.424295 5.641843 6.474515 41 H 5.625580 5.706109 3.422494 5.392042 7.024181 42 H 4.987893 2.864177 3.752716 6.272047 5.568992 43 H 4.950324 5.421560 7.181494 5.813803 3.495962 44 H 6.467543 4.458241 4.880720 7.254570 7.021155 45 H 6.338582 6.920454 8.607298 6.861687 4.845990 46 H 4.582735 5.062656 6.147636 4.727490 3.726322 47 H 8.289240 8.742055 10.415489 8.629887 6.866074 48 H 7.054308 7.379702 8.513004 7.064421 6.144265 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630514 6.796652 0.000000 19 C 1.383864 2.783040 7.992254 0.000000 20 C 2.756205 1.390714 8.135511 2.424625 0.000000 21 C 3.512033 4.146702 6.838858 4.231515 4.779793 22 C 6.655500 7.280574 1.367523 8.010911 8.550741 23 C 2.364916 2.384082 8.635233 1.385969 1.384973 24 C 7.900480 7.769708 1.475712 9.254000 9.142549 25 C 4.684250 4.172514 7.311534 5.295742 4.835362 26 C 9.124058 9.134244 2.510026 10.489334 10.501491 27 C 8.073608 7.529092 2.484007 9.380079 8.907219 28 C 10.313319 10.122978 3.780484 11.671290 11.503091 29 C 9.392378 8.694612 3.763632 10.680631 10.061088 30 C 10.434880 9.928073 4.269694 11.759604 11.305311 31 C 11.782606 11.147445 5.704862 13.092314 12.514219 32 H 2.751666 3.850970 4.310082 3.981715 4.821187 33 H 4.138224 4.472342 3.619512 5.461281 5.724315 34 H 2.923701 4.160175 4.698511 4.202702 5.157776 35 H 4.564573 3.834055 4.109972 5.586460 4.990230 36 H 3.375997 3.006317 5.356493 4.162937 3.855170 37 H 4.557545 4.631640 4.321675 5.525974 5.585406 38 H 3.997483 2.872521 4.912961 5.045508 4.186867 39 H 3.350781 1.082977 6.587287 3.865981 2.145393 40 H 2.151584 3.865424 8.647381 1.082440 3.409944 41 H 3.839248 2.163307 8.901984 3.399854 1.083114 42 H 3.413230 4.633284 7.090344 4.059804 5.146768 43 H 7.572778 8.317643 2.212349 8.917927 9.574971 44 H 5.568730 4.711562 8.037492 6.063746 5.265610 45 H 9.262000 9.535338 2.740332 10.627885 10.875428 46 H 7.296624 6.558267 2.673216 8.560933 7.928038 47 H 11.252698 11.157996 4.654812 12.618324 12.535825 48 H 9.717697 8.765319 4.630805 10.952102 10.099482 21 22 23 24 25 21 C 0.000000 22 C 6.887672 0.000000 23 C 4.793430 8.844216 0.000000 24 C 7.842763 2.537909 9.783351 0.000000 25 C 2.091263 7.715960 5.337643 8.015565 0.000000 26 C 8.968412 3.031606 11.090595 1.400527 9.218766 27 C 7.911637 3.763486 9.721502 1.400276 7.722631 28 C 9.998834 4.411699 12.189119 2.421696 10.037727 29 C 9.059389 4.946482 10.951838 2.422008 8.677834 30 C 10.040767 5.207966 12.127608 2.794166 9.793397 31 C 11.272749 6.619179 13.399298 4.229356 10.873955 32 H 4.832709 4.221129 4.846507 5.693968 5.970463 33 H 3.238996 3.841467 6.110580 4.617160 3.884514 34 H 2.644551 4.518978 5.146534 5.957038 4.136227 35 H 6.343363 4.880559 5.735423 4.918446 6.513513 36 H 6.019906 5.791788 4.337628 6.413264 6.495705 37 H 6.910554 4.657064 5.955712 5.393416 7.551915 38 H 3.704728 5.656163 5.087471 5.588545 3.184600 39 H 4.596088 7.261498 3.369173 7.389666 4.183220 40 H 4.721947 8.516133 2.161383 9.973644 6.026231 41 H 5.584292 9.420550 2.144243 9.811909 5.309276 42 H 1.080325 6.935387 4.875499 8.213375 3.150623 43 H 7.626674 1.079884 9.814460 2.942689 8.520525 44 H 3.135518 8.553079 5.900964 8.605667 1.080409 45 H 9.184105 2.744605 11.344271 2.162193 9.659227 46 H 7.221875 4.025476 8.807197 2.146568 6.913737 47 H 10.898975 5.074871 13.184655 3.404355 11.000262 48 H 9.326776 5.884775 11.093078 3.404982 8.707282 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149262 8.073750 7.527729 8.391014 33 H 5.757295 4.828000 6.831898 6.066570 6.965191 34 H 7.023194 6.362281 8.230443 7.672355 8.517094 35 H 6.212285 4.762058 7.163615 5.942617 7.048626 36 H 7.669785 6.422874 8.738810 7.661537 8.736392 37 H 6.492521 5.654524 7.606934 6.901146 7.786330 38 H 6.948010 5.177618 7.789641 6.253931 7.489210 39 H 8.782703 6.971042 9.663685 8.043899 9.336439 40 H 11.150967 10.207290 12.381654 11.535099 12.558663 41 H 11.193653 9.449147 12.122496 10.524396 11.819313 42 H 9.270697 8.448263 10.383313 9.653636 10.557946 43 H 2.929504 4.299343 4.257943 5.300051 5.282929 44 H 9.812614 8.162198 10.524291 8.998292 10.153093 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797701 0.000000 33 H 8.279568 3.311480 0.000000 34 H 9.881396 2.593531 1.778255 0.000000 35 H 8.297967 3.058455 4.283638 4.731040 0.000000 36 H 10.024080 2.492616 4.743885 4.530624 1.775885 37 H 9.105222 2.474389 4.898082 4.856641 1.774420 38 H 8.656207 4.034877 2.572565 3.479092 3.481426 39 H 10.486841 4.306840 4.508509 4.617297 3.519995 40 H 13.918085 4.511802 6.141408 4.678093 6.462015 41 H 12.964663 5.797164 6.571470 6.157600 5.546147 42 H 11.838171 4.756401 3.632114 2.540630 6.742241 43 H 6.622852 5.156468 4.671833 5.293223 5.938664 44 H 11.138474 6.907510 4.774775 5.187892 7.120393 45 H 4.583639 6.828265 6.011983 7.076086 6.644594 46 H 4.597384 5.589703 4.283014 5.827320 3.960422 47 H 2.675786 8.947618 7.746473 9.088467 8.163713 48 H 2.675809 8.059879 6.517335 8.175432 6.187894 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.980006 4.815652 0.000000 39 H 3.152251 4.691236 2.393733 0.000000 40 H 4.970819 6.179612 6.022963 4.948343 0.000000 41 H 4.520069 6.286715 4.733840 2.493971 4.298048 42 H 6.245967 7.042907 4.522086 5.254142 4.318602 43 H 6.830379 5.623689 6.644642 8.319330 9.355871 44 H 7.183427 8.308062 3.708456 4.557850 6.825152 45 H 7.949741 6.655231 7.499972 9.294435 11.201753 46 H 5.631325 5.100009 4.219063 5.944171 9.440447 47 H 9.706765 8.492922 8.835906 10.724530 13.291431 48 H 7.931913 7.348821 6.309329 8.009155 11.863852 41 42 43 44 45 41 H 0.000000 42 H 6.041982 0.000000 43 H 10.463753 7.606427 0.000000 44 H 5.539897 4.166540 9.360625 0.000000 45 H 11.637180 9.364487 2.295305 10.334801 0.000000 46 H 8.426001 7.827746 4.765950 7.323235 4.294904 47 H 13.175523 11.236855 4.714735 11.497077 2.454855 48 H 10.459954 10.014596 6.315983 8.904532 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off 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 0.0627191 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9402642839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8981470101 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.44D-15 for 3289. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2273 1747. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3289. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2215 2150. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000553 -0.000003465 -0.000002325 2 9 0.000000379 -0.000002220 -0.000000400 3 9 -0.000000302 0.000002009 0.000000495 4 8 -0.000000320 0.000001659 0.000000665 5 7 0.000000190 -0.000000986 0.000003184 6 7 0.000000090 -0.000000379 -0.000001634 7 7 -0.000000128 0.000000469 0.000004087 8 7 0.000000336 -0.000000741 0.000005690 9 7 -0.000000346 0.000001952 -0.000000524 10 6 -0.000000024 0.000000158 0.000000137 11 6 0.000000023 -0.000000373 -0.000001807 12 6 0.000000310 -0.000001279 0.000001553 13 6 -0.000000104 0.000000670 0.000000133 14 6 -0.000000274 0.000001151 -0.000003098 15 6 0.000000112 -0.000001189 -0.000001733 16 6 0.000000051 -0.000000585 0.000000024 17 6 -0.000000303 0.000002360 0.000000683 18 6 0.000000169 -0.000001553 -0.000001783 19 6 0.000000130 -0.000000126 0.000000096 20 6 -0.000000527 0.000002842 0.000000676 21 6 0.000000439 -0.000001559 0.000004219 22 6 0.000000537 -0.000003233 -0.000002150 23 6 -0.000000329 0.000001581 0.000000258 24 6 0.000000116 -0.000000812 -0.000001562 25 6 -0.000000013 0.000000596 0.000005522 26 6 0.000000293 -0.000001783 -0.000002047 27 6 -0.000000143 0.000000929 -0.000000851 28 6 0.000000149 -0.000001039 -0.000001813 29 6 -0.000000276 0.000001577 -0.000000518 30 6 -0.000000119 0.000000629 -0.000001007 31 6 -0.000000319 0.000001287 -0.000000762 32 1 0.000000195 -0.000001384 -0.000002156 33 1 0.000000331 -0.000001494 0.000001632 34 1 0.000000447 -0.000002543 0.000001095 35 1 -0.000000419 0.000002171 -0.000002714 36 1 -0.000000364 0.000001733 -0.000003039 37 1 -0.000000212 0.000000703 -0.000004421 38 1 -0.000000289 0.000001774 0.000001884 39 1 -0.000000576 0.000003341 0.000000770 40 1 0.000000170 -0.000001143 -0.000000193 41 1 -0.000000703 0.000004188 0.000000937 42 1 0.000000589 -0.000002831 0.000003738 43 1 0.000000714 -0.000004339 -0.000002300 44 1 -0.000000167 0.000001608 0.000006516 45 1 0.000000470 -0.000003071 -0.000002581 46 1 -0.000000295 0.000001636 -0.000000455 47 1 0.000000265 -0.000001817 -0.000002134 48 1 -0.000000507 0.000002920 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006516 RMS 0.000001801 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 0.000000060 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 123 124 125 127 191 DE= 6.87D-11 DEPred=-1.88D-11 R=-3.64D+00 Trust test=-3.64D+00 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00291 0.00352 0.00476 0.00504 0.00566 Eigenvalues --- 0.00806 0.00986 0.01204 0.01492 0.01507 Eigenvalues --- 0.01715 0.01854 0.01920 0.02079 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02227 0.02245 0.02254 Eigenvalues --- 0.02266 0.02279 0.02287 0.02321 0.02479 Eigenvalues --- 0.02515 0.02607 0.02790 0.03682 0.03974 Eigenvalues --- 0.05023 0.05170 0.05309 0.05516 0.05620 Eigenvalues --- 0.05700 0.05991 0.06399 0.06539 0.06946 Eigenvalues --- 0.08150 0.08389 0.08432 0.09331 0.12297 Eigenvalues --- 0.14642 0.15143 0.15512 0.15903 0.15975 Eigenvalues --- 0.15991 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16043 0.16111 0.16172 0.16478 0.16762 Eigenvalues --- 0.17318 0.19544 0.21642 0.22110 0.22220 Eigenvalues --- 0.22869 0.23163 0.23275 0.24062 0.24094 Eigenvalues --- 0.24663 0.24827 0.24913 0.25002 0.25091 Eigenvalues --- 0.25602 0.25888 0.26375 0.26977 0.27821 Eigenvalues --- 0.28787 0.29521 0.30073 0.31551 0.31837 Eigenvalues --- 0.32722 0.33305 0.33734 0.34508 0.34525 Eigenvalues --- 0.34598 0.34703 0.34880 0.35018 0.35226 Eigenvalues --- 0.35481 0.35492 0.35578 0.35617 0.35672 Eigenvalues --- 0.35751 0.35798 0.36064 0.36075 0.36576 Eigenvalues --- 0.37122 0.40685 0.41705 0.42348 0.42696 Eigenvalues --- 0.42984 0.43728 0.44336 0.46090 0.46608 Eigenvalues --- 0.46740 0.46974 0.47642 0.47877 0.48023 Eigenvalues --- 0.48335 0.49291 0.50046 0.50534 0.52253 Eigenvalues --- 0.52562 0.53718 0.55707 0.56545 0.61369 Eigenvalues --- 0.63928 0.66691 1.32493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.01532491D-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= 2.91370308D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006126 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 -0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 0.00000 0.00000 -0.00000 -0.00000 1.91077 A14 1.92110 0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96069 -0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 -0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 0.00000 0.00000 -0.00000 -0.00000 1.91847 A33 1.90018 -0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 -0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 0.00000 0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06015 0.00000 0.00000 -0.00000 -0.00000 2.06015 A44 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A45 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A46 2.07385 0.00000 0.00000 0.00000 0.00000 2.07385 A47 2.20549 -0.00000 0.00000 -0.00000 -0.00000 2.20548 A48 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 A49 2.11168 0.00000 0.00000 0.00000 0.00000 2.11168 A50 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A51 2.06630 -0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12003 -0.00000 0.00000 0.00000 0.00000 2.12003 A53 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A54 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21416 0.00000 0.00000 0.00000 0.00000 2.21416 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11087 -0.00000 0.00000 0.00000 0.00000 2.11087 A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25126 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08399 A62 2.13095 -0.00000 0.00000 -0.00000 -0.00000 2.13095 A63 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00264 -0.00000 0.00000 -0.00000 -0.00000 2.00264 A67 2.12366 0.00000 0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 0.00000 0.00000 0.00000 0.00000 2.15687 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A71 2.07407 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 0.00000 0.00000 -0.00000 -0.00000 2.07771 A74 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A75 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A76 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A77 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A78 2.08828 0.00000 0.00000 -0.00000 -0.00000 2.08828 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A81 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13898 0.00000 0.00000 -0.00000 -0.00000 3.13898 D3 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84306 0.00000 0.00000 -0.00002 -0.00002 -2.84308 D6 -0.75731 -0.00000 0.00000 -0.00002 -0.00002 -0.75734 D7 1.35590 -0.00000 0.00000 -0.00002 -0.00002 1.35588 D8 3.03742 -0.00000 0.00000 0.00001 0.00001 3.03743 D9 0.00984 -0.00000 0.00000 -0.00000 -0.00000 0.00984 D10 -1.02800 0.00000 0.00000 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0.00933 0.00000 0.00000 0.00000 0.00000 0.00933 D104 -3.11917 -0.00000 0.00000 0.00000 0.00000 -3.11917 D105 3.13281 -0.00000 0.00000 -0.00001 -0.00001 3.13281 D106 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D107 -0.00719 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13695 0.00000 0.00000 -0.00000 -0.00000 3.13695 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 3.12347 0.00000 0.00000 0.00000 0.00000 3.12347 D112 -0.01142 0.00000 0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 0.00000 0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 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 0.000061 0.000004 NO Predicted change in Energy=-4.648995D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763093 -1.701421 2.596208 2 9 0 -3.549695 -0.999423 1.766634 3 9 0 -6.991875 -0.956882 -1.398870 4 8 0 -0.814835 0.236334 -1.265768 5 7 0 -2.119056 2.019093 0.700586 6 7 0 1.555737 -1.052736 0.249909 7 7 0 -1.848869 2.725704 -0.421713 8 7 0 -3.658639 3.572118 0.623486 9 7 0 8.633012 0.990619 -1.670361 10 6 0 -1.514117 -0.222434 -0.134671 11 6 0 -0.878726 -1.580937 0.288757 12 6 0 -1.367045 0.817487 1.003892 13 6 0 -2.998752 -0.433056 -0.467700 14 6 0 -0.818891 -2.561904 -0.886647 15 6 0 0.489461 -1.408488 0.897809 16 6 0 -3.943046 -0.805905 0.487399 17 6 0 -3.470901 -0.247738 -1.767058 18 6 0 2.658964 -0.984290 1.074906 19 6 0 -5.286150 -0.988205 0.208262 20 6 0 -4.810067 -0.420042 -2.100275 21 6 0 -3.203626 2.529745 1.300478 22 6 0 2.417497 -1.300417 2.383293 23 6 0 -5.695414 -0.787370 -1.100584 24 6 0 3.954002 -0.573950 0.498518 25 6 0 -2.799204 3.644532 -0.422042 26 6 0 5.152192 -0.726458 1.207431 27 6 0 3.990402 -0.017008 -0.785719 28 6 0 6.357600 -0.323693 0.655670 29 6 0 5.190419 0.387258 -1.349041 30 6 0 6.379639 0.236294 -0.627161 31 6 0 7.625822 0.653186 -1.204222 32 1 0 -1.530258 -1.997722 1.061584 33 1 0 -0.312875 1.081551 1.107268 34 1 0 -1.734985 0.429373 1.952523 35 1 0 -0.160203 -2.178876 -1.666837 36 1 0 -1.815017 -2.714663 -1.308660 37 1 0 -0.436364 -3.527136 -0.546793 38 1 0 -1.012613 1.183160 -1.366226 39 1 0 -2.758065 0.032905 -2.532527 40 1 0 -5.983067 -1.274489 0.985451 41 1 0 -5.163977 -0.273750 -3.113430 42 1 0 -3.612937 2.120634 2.212726 43 1 0 3.102397 -1.307219 3.218167 44 1 0 -2.866878 4.390494 -1.200659 45 1 0 5.152720 -1.174084 2.194982 46 1 0 3.064104 0.097048 -1.336039 47 1 0 7.280620 -0.446562 1.210569 48 1 0 5.210067 0.820141 -2.342734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447599 0.000000 3 F 8.755256 4.676626 0.000000 4 O 4.599957 4.266382 6.292639 0.000000 5 N 5.073696 3.506370 6.083462 2.957325 0.000000 6 N 2.560116 5.326231 8.705707 3.094930 4.810754 7 N 5.960673 4.643085 6.400530 2.824645 1.353460 8 N 7.159158 4.713559 5.975971 4.773254 2.188183 9 N 9.348065 12.813725 15.748128 9.486540 11.058305 10 C 3.851076 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107468 6.372450 2.392301 3.829913 12 C 3.663038 2.940561 6.368702 2.407079 1.449612 13 C 5.014754 2.369929 4.133582 2.419605 2.855134 14 C 3.920891 4.115646 6.398765 2.823807 5.019490 15 C 1.745062 4.151744 7.838946 3.014580 4.311795 16 C 5.234192 1.352264 3.588337 3.734376 3.369422 17 C 6.251239 3.613616 3.610499 2.745962 3.613209 18 C 2.534357 6.247092 9.962881 4.363021 5.655961 19 C 6.542499 2.333222 2.343790 4.864660 4.395078 20 C 7.399932 4.108187 2.353817 4.133898 4.586474 21 C 5.942772 3.576603 5.813250 4.189472 1.340496 22 C 1.715573 6.006517 10.146874 5.111283 5.867790 23 C 7.497604 3.587481 1.341089 4.989520 4.889866 24 C 3.981633 7.621983 11.115707 5.148890 6.606568 25 C 7.097816 5.188434 6.301245 4.033040 2.089245 26 C 4.705682 8.724108 12.422732 6.530627 7.788837 27 C 4.968924 8.020768 11.039463 4.835797 6.609107 28 C 6.079666 9.992265 13.521485 7.446433 8.794564 29 C 6.287192 9.381893 12.256324 6.007727 7.764810 30 C 6.759470 10.288291 13.446806 7.222760 8.784594 31 C 8.190513 11.681151 14.707389 8.451168 10.022807 32 H 2.775306 2.360471 6.080003 3.304452 4.075759 33 H 3.334603 3.904129 7.419230 2.568590 2.075251 34 H 3.345894 2.317150 6.386582 3.352810 2.059628 35 H 4.387937 4.966739 6.945273 2.534293 5.202379 36 H 4.787620 3.925379 5.467888 3.116181 5.151501 37 H 3.827583 4.629699 7.092741 3.850178 5.928581 38 H 5.212948 4.584241 6.350781 0.972465 2.488918 39 H 6.458356 4.491678 4.493329 2.328564 3.847895 40 H 6.948919 2.570449 2.608362 5.836198 5.085215 41 H 8.352746 5.191101 2.597614 4.752797 5.392160 42 H 5.822783 3.152420 5.825114 4.845604 2.128041 43 H 2.452463 6.815572 11.105588 6.150848 6.683273 44 H 8.043898 6.190498 6.756428 4.633807 3.130097 45 H 4.439358 8.714701 12.667049 7.041149 8.081357 46 H 4.898133 7.387230 10.111252 3.882074 5.891285 47 H 6.780327 10.858665 14.518048 8.493231 9.731056 48 H 7.108235 9.845362 12.366733 6.148181 8.025916 6 7 8 9 10 6 N 0.000000 7 N 5.130208 0.000000 8 N 6.979868 2.254800 0.000000 9 N 7.612526 10.697638 12.767558 0.000000 10 C 3.203328 2.980934 4.424070 10.334122 0.000000 11 C 2.491409 4.471364 5.864633 10.046104 1.558378 12 C 3.550898 2.430184 3.603346 10.352910 1.548996 13 C 4.652133 3.361860 4.203279 11.780117 1.536037 14 C 3.034503 5.407015 6.926102 10.127838 2.553807 15 C 1.297412 4.929551 6.487559 8.869533 2.546972 16 C 5.509442 4.205273 4.389361 12.885676 2.574316 17 C 5.475699 3.644489 4.510127 12.167481 2.548398 18 C 1.379280 6.026979 7.802354 6.864838 4.411134 19 C 6.842318 5.099499 4.859810 14.184076 3.864225 20 C 6.815213 4.634865 4.968098 13.523726 3.842647 21 C 6.048918 2.199934 1.323592 12.300438 3.533918 22 C 2.314152 6.502275 7.984857 7.766182 4.791636 23 C 7.380613 5.253424 5.111361 14.449556 4.328439 24 C 2.458194 6.738535 8.669359 5.389345 5.515870 25 C 6.440602 1.321886 1.355359 11.802420 4.085028 26 C 3.736013 7.974107 9.820870 4.831786 6.818721 27 C 2.841277 6.461583 8.565951 4.832362 5.546693 28 C 4.873811 8.820754 10.747251 3.509321 7.911942 29 C 4.223877 7.475282 9.609371 3.509806 6.840850 30 C 5.069603 8.599285 10.651706 2.595181 7.922396 31 C 6.470750 9.730233 11.798294 1.159990 9.243871 32 H 3.327940 4.961092 5.978717 10.940099 2.140779 33 H 2.963437 2.720349 4.198941 9.367624 2.164664 34 H 3.990538 3.305011 3.917094 10.997074 2.197729 35 H 2.808302 5.334495 7.110455 9.346996 2.829892 36 H 4.068553 5.512296 6.830501 11.091494 2.771281 37 H 3.275035 6.411616 7.883655 10.194415 3.500351 38 H 3.769291 1.992704 4.082588 9.652339 1.934924 39 H 5.246853 3.540245 4.826746 11.463733 2.713360 40 H 7.577847 5.922267 5.387354 15.027103 4.725781 41 H 7.554696 5.218429 5.569675 13.929751 4.711381 42 H 6.374804 3.227741 2.152807 12.896455 3.924956 43 H 3.356706 7.350389 8.732233 7.730813 5.807795 44 H 7.161873 2.101101 2.150378 12.001134 4.923961 45 H 4.091004 8.430758 10.130946 5.633760 7.125984 46 H 2.472328 5.646514 7.817359 5.650042 4.743992 47 H 5.836489 9.801795 11.668841 3.492021 8.899849 48 H 4.856294 7.559767 9.748117 3.492520 7.153822 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075598 0.000000 15 C 1.507521 2.900489 3.870881 2.495283 0.000000 16 C 3.167048 3.088357 1.393887 3.838213 4.492067 17 C 3.566955 3.638555 1.394847 3.628174 4.912569 18 C 3.672774 4.411370 5.890097 4.293254 2.217667 19 C 4.447830 4.387816 2.448939 4.861250 5.831792 20 C 4.744533 4.798096 2.438510 4.689344 6.168512 21 C 4.829745 2.528403 3.456388 6.032857 5.413938 22 C 3.915464 4.550936 6.181927 4.770541 2.436321 23 C 5.075480 5.073378 2.792502 5.193767 6.529322 24 C 4.940980 5.523137 7.020984 5.352677 3.585935 25 C 5.612396 3.475133 4.082722 6.531259 6.171737 26 C 6.160038 6.702659 8.326466 6.588464 4.722508 27 C 5.225781 5.709758 7.008745 5.442057 4.126387 28 C 7.353890 7.816245 9.424184 7.674005 5.972475 29 C 6.587161 6.980095 8.277209 6.709931 5.511083 30 C 7.538242 7.937835 9.403599 7.727618 6.302779 31 C 8.918948 9.261448 10.705324 9.041617 7.719889 32 H 1.093373 2.820526 2.635027 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184079 2.624483 34 H 2.746387 1.088997 2.863280 4.224672 3.072185 35 H 2.167523 4.191355 3.541635 1.090540 2.755535 36 H 2.171110 4.245545 2.704473 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726297 38 H 3.224458 2.424211 2.713715 3.780613 3.754827 39 H 3.754470 3.880305 2.130390 3.633504 4.938750 40 H 5.160774 5.067974 3.424295 5.641888 6.474509 41 H 5.625566 5.706122 3.422494 5.392029 7.024175 42 H 4.987904 2.864176 3.752764 6.272079 5.568967 43 H 4.950324 5.421559 7.181490 5.813797 3.495962 44 H 6.467541 4.458242 4.880701 7.254563 7.021166 45 H 6.338578 6.920432 8.607293 6.861678 4.845986 46 H 4.582739 5.062547 6.147621 4.727539 3.726325 47 H 8.289239 8.742005 10.415482 8.629894 6.866073 48 H 7.054312 7.379588 8.512988 7.064472 6.144268 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630499 6.796654 0.000000 19 C 1.383863 2.783039 7.992241 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512036 4.146761 6.838807 4.231526 4.779855 22 C 6.655484 7.280575 1.367523 8.010893 8.550738 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900462 7.769713 1.475712 9.253986 9.142555 25 C 4.684212 4.172530 7.311528 5.295699 4.835369 26 C 9.124040 9.134248 2.510025 10.489319 10.501496 27 C 8.073586 7.529098 2.484007 9.380066 8.907231 28 C 10.313300 10.122985 3.780484 11.671275 11.503100 29 C 9.392355 8.694620 3.763632 10.680617 10.061103 30 C 10.434857 9.928081 4.269693 11.759590 11.305324 31 C 11.782582 11.147454 5.704861 13.092299 12.514235 32 H 2.751666 3.850942 4.310081 3.981709 4.821159 33 H 4.138221 4.472347 3.619471 5.461279 5.724321 34 H 2.923702 4.160189 4.698451 4.202707 5.157791 35 H 4.564613 3.834066 4.109974 5.586504 4.990251 36 H 3.376047 3.006293 5.356499 4.162989 3.855161 37 H 4.557573 4.631621 4.321693 5.526002 5.585394 38 H 3.997467 2.872511 4.912987 5.045489 4.186853 39 H 3.350781 1.082977 6.587295 3.865980 2.145394 40 H 2.151584 3.865424 8.647365 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413262 4.633362 7.090270 4.059852 5.146856 43 H 7.572759 8.317645 2.212349 8.917904 9.574967 44 H 5.568683 4.711565 8.037501 6.063690 5.265600 45 H 9.261985 9.535341 2.740331 10.627869 10.875428 46 H 7.296602 6.558273 2.673216 8.560921 7.928052 47 H 11.252679 11.158002 4.654811 12.618308 12.535833 48 H 9.717672 8.765328 4.630806 10.952089 10.099501 21 22 23 24 25 21 C 0.000000 22 C 6.887645 0.000000 23 C 4.793471 8.844204 0.000000 24 C 7.842685 2.537908 9.783348 0.000000 25 C 2.091263 7.715982 5.337622 8.015536 0.000000 26 C 8.968345 3.031606 11.090590 1.400527 9.218754 27 C 7.911524 3.763483 9.721504 1.400276 7.722557 28 C 9.998746 4.411698 12.189117 2.421695 10.037696 29 C 9.059260 4.946479 10.951842 2.422008 8.677744 30 C 10.040651 5.207963 12.127610 2.794165 9.793330 31 C 11.272620 6.619175 13.399302 4.229356 10.873874 32 H 4.832721 4.221128 4.846488 5.693969 5.970460 33 H 3.238987 3.841476 6.110582 4.617088 3.884519 34 H 2.644547 4.518943 5.146545 5.956959 4.136226 35 H 6.343382 4.880551 5.735459 4.918458 6.513519 36 H 6.019938 5.791785 4.337653 6.413277 6.495696 37 H 6.910569 4.657059 5.955721 5.393449 7.551914 38 H 3.704746 5.656209 5.087453 5.588557 3.184610 39 H 4.596158 7.261506 3.369174 7.389679 4.183263 40 H 4.721941 8.516109 2.161383 9.973626 6.026175 41 H 5.584366 9.420549 2.144243 9.811923 5.309298 42 H 1.080325 6.935331 4.875574 8.213274 3.150623 43 H 7.626647 1.079884 9.814445 2.942687 8.520554 44 H 3.135518 8.553116 5.900924 8.605655 1.080409 45 H 9.184063 2.744607 11.344264 2.162193 9.659243 46 H 7.221750 4.025473 8.807201 2.146568 6.913639 47 H 10.898895 5.074871 13.184652 3.404355 11.000242 48 H 9.326627 5.884772 11.093086 3.404982 8.707162 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803861 6.149264 8.073750 7.527731 8.391016 33 H 5.757246 4.827880 6.831829 6.066443 6.965087 34 H 7.023127 6.362177 8.230363 7.672244 8.516993 35 H 6.212284 4.762097 7.163623 5.942658 7.048652 36 H 7.669789 6.422904 8.738821 7.661571 8.736416 37 H 6.492538 5.654586 7.606964 6.901215 7.786383 38 H 6.948034 5.177601 7.789654 6.253908 7.489203 39 H 8.782715 6.971058 9.663701 8.043917 9.336456 40 H 11.150946 10.207272 12.381633 11.535079 12.558642 41 H 11.193664 9.449170 12.122514 10.524425 11.819338 42 H 9.270601 8.448134 10.383197 9.653489 10.557806 43 H 2.929505 4.299338 4.257941 5.300045 5.282925 44 H 9.812623 8.162141 10.524282 8.998219 10.153046 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279456 3.311500 0.000000 34 H 9.881288 2.593546 1.778255 0.000000 35 H 8.297998 3.058455 4.283615 4.731033 0.000000 36 H 10.024108 2.492619 4.743878 4.530639 1.775885 37 H 9.105281 2.474386 4.898078 4.856641 1.774421 38 H 8.656193 4.034877 2.572573 3.479097 3.481416 39 H 10.486861 4.306808 4.508517 4.617311 3.519984 40 H 13.918063 4.511804 6.141404 4.678095 6.462066 41 H 12.964693 5.797131 6.571478 6.157617 5.546160 42 H 11.838018 4.756421 3.632099 2.540625 6.742268 43 H 6.622846 5.156466 4.671852 5.293191 5.938654 44 H 11.138413 6.907503 4.774784 5.187891 7.120396 45 H 4.583638 6.828263 6.011966 7.076040 6.644577 46 H 4.597384 5.589706 4.282870 5.827206 3.960481 47 H 2.675785 8.947618 7.746416 9.088394 8.163714 48 H 2.675809 8.059883 6.517188 8.175309 6.187951 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979974 4.815644 0.000000 39 H 3.152193 4.691198 2.393731 0.000000 40 H 4.970885 6.179653 6.022943 4.948343 0.000000 41 H 4.520043 6.286690 4.733828 2.493972 4.298048 42 H 6.246021 7.042931 4.522106 5.254221 4.318632 43 H 6.830375 5.623681 6.644694 8.319341 9.355840 44 H 7.183406 8.308056 3.708463 4.557882 6.825082 45 H 7.949733 6.655227 7.500009 9.294444 11.201732 46 H 5.631366 5.100087 4.219025 5.944186 9.440431 47 H 9.706771 8.492944 8.835926 10.724545 13.291409 48 H 7.931957 7.348905 6.309287 8.009176 11.863834 41 42 43 44 45 41 H 0.000000 42 H 6.042080 0.000000 43 H 10.463752 7.606366 0.000000 44 H 5.539903 4.166540 9.360672 0.000000 45 H 11.637185 9.364413 2.295312 10.334837 0.000000 46 H 8.426026 7.827612 4.765944 7.323151 4.294904 47 H 13.175539 11.236744 4.714735 11.497080 2.454856 48 H 10.459989 10.014435 6.315976 8.904426 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833760 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9417367878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8996195170 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.000001 0.000004 0.000005 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 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2498 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2215 2150. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000592 -0.000003523 -0.000002297 2 9 0.000000406 -0.000002261 -0.000000353 3 9 -0.000000400 0.000001992 0.000000433 4 8 -0.000000221 0.000001717 0.000000553 5 7 0.000000334 -0.000000787 0.000003464 6 7 -0.000000149 -0.000000536 -0.000001567 7 7 0.000000099 0.000000721 0.000004126 8 7 0.000000183 -0.000000684 0.000005591 9 7 -0.000000520 0.000001836 -0.000000484 10 6 -0.000000075 0.000000270 0.000000206 11 6 0.000000074 -0.000000528 -0.000001723 12 6 0.000000140 -0.000001372 0.000001403 13 6 -0.000000119 0.000000706 0.000000372 14 6 -0.000000270 0.000001144 -0.000002946 15 6 0.000000394 -0.000001146 -0.000002029 16 6 0.000000167 -0.000000541 -0.000000160 17 6 -0.000000495 0.000002399 0.000000439 18 6 0.000000259 -0.000001508 -0.000001813 19 6 -0.000000138 -0.000000183 -0.000000122 20 6 -0.000000438 0.000002857 0.000000648 21 6 0.000000327 -0.000001824 0.000004155 22 6 0.000000484 -0.000003174 -0.000002036 23 6 -0.000000159 0.000001539 0.000000606 24 6 0.000000083 -0.000000754 -0.000001541 25 6 -0.000000023 0.000000531 0.000005454 26 6 0.000000297 -0.000001778 -0.000001951 27 6 -0.000000217 0.000000871 -0.000000777 28 6 0.000000172 -0.000001062 -0.000001774 29 6 -0.000000254 0.000001612 -0.000000578 30 6 -0.000000103 0.000000605 -0.000001037 31 6 -0.000000049 0.000001442 -0.000000846 32 1 0.000000203 -0.000001392 -0.000002161 33 1 0.000000232 -0.000001468 0.000001543 34 1 0.000000512 -0.000002524 0.000001040 35 1 -0.000000442 0.000002149 -0.000002700 36 1 -0.000000359 0.000001737 -0.000003023 37 1 -0.000000213 0.000000682 -0.000004420 38 1 -0.000000248 0.000001754 0.000001959 39 1 -0.000000610 0.000003391 0.000000827 40 1 0.000000234 -0.000001177 -0.000000189 41 1 -0.000000720 0.000004208 0.000000923 42 1 0.000000558 -0.000002854 0.000003733 43 1 0.000000695 -0.000004343 -0.000002314 44 1 -0.000000128 0.000001640 0.000006565 45 1 0.000000475 -0.000003046 -0.000002615 46 1 -0.000000310 0.000001623 -0.000000462 47 1 0.000000257 -0.000001825 -0.000002118 48 1 -0.000000511 0.000002865 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006565 RMS 0.000001801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000055 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 123 124 125 127 192 DE= -5.32D-11 DEPred=-4.65D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00304 0.00384 0.00474 0.00504 0.00567 Eigenvalues --- 0.00807 0.00981 0.01204 0.01489 0.01507 Eigenvalues --- 0.01715 0.01856 0.01922 0.02080 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02228 0.02245 0.02254 Eigenvalues --- 0.02266 0.02279 0.02287 0.02321 0.02479 Eigenvalues --- 0.02516 0.02615 0.02790 0.03681 0.03966 Eigenvalues --- 0.05022 0.05170 0.05308 0.05516 0.05620 Eigenvalues --- 0.05700 0.05992 0.06398 0.06539 0.06957 Eigenvalues --- 0.08151 0.08378 0.08432 0.09331 0.12300 Eigenvalues --- 0.14644 0.15143 0.15511 0.15903 0.15976 Eigenvalues --- 0.15991 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16042 0.16110 0.16171 0.16475 0.16757 Eigenvalues --- 0.17318 0.19546 0.21644 0.22111 0.22220 Eigenvalues --- 0.22869 0.23162 0.23276 0.24065 0.24093 Eigenvalues --- 0.24658 0.24826 0.24911 0.25003 0.25095 Eigenvalues --- 0.25607 0.25886 0.26379 0.26981 0.27819 Eigenvalues --- 0.28787 0.29521 0.30069 0.31554 0.31827 Eigenvalues --- 0.32722 0.33305 0.33730 0.34508 0.34525 Eigenvalues --- 0.34598 0.34701 0.34880 0.35013 0.35218 Eigenvalues --- 0.35481 0.35492 0.35579 0.35617 0.35671 Eigenvalues --- 0.35751 0.35798 0.36064 0.36074 0.36567 Eigenvalues --- 0.37107 0.40686 0.41706 0.42346 0.42694 Eigenvalues --- 0.42983 0.43733 0.44339 0.46089 0.46609 Eigenvalues --- 0.46743 0.46975 0.47640 0.47877 0.48016 Eigenvalues --- 0.48323 0.49296 0.50042 0.50535 0.52253 Eigenvalues --- 0.52557 0.53717 0.55704 0.56548 0.61366 Eigenvalues --- 0.63931 0.66674 1.32526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-5.90410232D-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= 3.03756749D-03 Quartic linear search produced a step of -0.18866. Iteration 1 RMS(Cart)= 0.00001124 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 -0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 -0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 -0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 -0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 -0.00000 0.00000 0.00000 2.64436 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 -0.00000 0.00000 2.71212 A1 1.56198 0.00000 -0.00000 0.00000 0.00000 1.56198 A2 1.87496 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.153697D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763093 -1.701408 2.596210 2 9 0 -3.549695 -0.999433 1.766630 3 9 0 -6.991872 -0.956888 -1.398876 4 8 0 -0.814834 0.236344 -1.265763 5 7 0 -2.119065 2.019095 0.700593 6 7 0 1.555740 -1.052732 0.249910 7 7 0 -1.848874 2.725712 -0.421701 8 7 0 -3.658658 3.572108 0.623487 9 7 0 8.633020 0.990591 -1.670372 10 6 0 -1.514118 -0.222429 -0.134669 11 6 0 -0.878724 -1.580931 0.288758 12 6 0 -1.367050 0.817490 1.003897 13 6 0 -2.998751 -0.433053 -0.467701 14 6 0 -0.818887 -2.561898 -0.886647 15 6 0 0.489464 -1.408482 0.897810 16 6 0 -3.943045 -0.805910 0.487395 17 6 0 -3.470901 -0.247730 -1.767058 18 6 0 2.658966 -0.984283 1.074907 19 6 0 -5.286148 -0.988215 0.208257 20 6 0 -4.810066 -0.420036 -2.100277 21 6 0 -3.203643 2.529735 1.300479 22 6 0 2.417498 -1.300404 2.383295 23 6 0 -5.695412 -0.787374 -1.100589 24 6 0 3.954005 -0.573948 0.498518 25 6 0 -2.799216 3.644533 -0.422033 26 6 0 5.152194 -0.726451 1.207434 27 6 0 3.990408 -0.017018 -0.785724 28 6 0 6.357604 -0.323693 0.655670 29 6 0 5.190426 0.387241 -1.349049 30 6 0 6.379645 0.236282 -0.627166 31 6 0 7.625830 0.653165 -1.204230 32 1 0 -1.530255 -1.997719 1.061583 33 1 0 -0.312881 1.081558 1.107275 34 1 0 -1.734991 0.429372 1.952526 35 1 0 -0.160197 -2.178870 -1.666836 36 1 0 -1.815012 -2.714656 -1.308662 37 1 0 -0.436360 -3.527130 -0.546793 38 1 0 -1.012613 1.183170 -1.366218 39 1 0 -2.758065 0.032921 -2.532525 40 1 0 -5.983065 -1.274505 0.985444 41 1 0 -5.163975 -0.273739 -3.113431 42 1 0 -3.612959 2.120617 2.212721 43 1 0 3.102397 -1.307203 3.218170 44 1 0 -2.866888 4.390498 -1.200646 45 1 0 5.152721 -1.174068 2.194989 46 1 0 3.064110 0.097034 -1.336046 47 1 0 7.280623 -0.446558 1.210572 48 1 0 5.210076 0.820114 -2.342746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447596 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599954 4.266382 6.292641 0.000000 5 N 5.073691 3.506373 6.083461 2.957325 0.000000 6 N 2.560116 5.326232 8.705708 3.094932 4.810761 7 N 5.960667 4.643091 6.400535 2.824647 1.353460 8 N 7.159155 4.713559 5.975959 4.773251 2.188183 9 N 9.348066 12.813732 15.748131 9.486545 11.058328 10 C 3.851074 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107464 6.372450 2.392301 3.829914 12 C 3.663034 2.940562 6.368701 2.407079 1.449612 13 C 5.014754 2.369928 4.133583 2.419606 2.855133 14 C 3.920893 4.115639 6.398764 2.823810 5.019491 15 C 1.745062 4.151743 7.838947 3.014580 4.311797 16 C 5.234191 1.352264 3.588337 3.734376 3.369423 17 C 6.251240 3.613616 3.610499 2.745963 3.613206 18 C 2.534357 6.247093 9.962882 4.363021 5.655967 19 C 6.542499 2.333222 2.343790 4.864661 4.395079 20 C 7.399933 4.108187 2.353817 4.133899 4.586471 21 C 5.942769 3.576602 5.813238 4.189469 1.340496 22 C 1.715573 6.006516 10.146874 5.111280 5.867789 23 C 7.497605 3.587481 1.341089 4.989521 4.889865 24 C 3.981633 7.621985 11.115709 5.148892 6.606579 25 C 7.097811 5.188438 6.301243 4.033039 2.089244 26 C 4.705682 8.724109 12.422733 6.530628 7.788845 27 C 4.968925 8.020773 11.039465 4.835802 6.609126 28 C 6.079666 9.992268 13.521487 7.446436 8.794576 29 C 6.287193 9.381899 12.256327 6.007732 7.764833 30 C 6.759470 10.288296 13.446808 7.222764 8.784613 31 C 8.190514 11.681157 14.707392 8.451173 10.022828 32 H 2.775307 2.360466 6.080004 3.304452 4.075757 33 H 3.334599 3.904130 7.419230 2.568589 2.075250 34 H 3.345890 2.317152 6.386581 3.352810 2.059628 35 H 4.387938 4.966734 6.945273 2.534298 5.202383 36 H 4.787622 3.925371 5.467885 3.116183 5.151500 37 H 3.827587 4.629690 7.092738 3.850182 5.928581 38 H 5.212942 4.584243 6.350784 0.972465 2.488918 39 H 6.458358 4.491678 4.493329 2.328565 3.847891 40 H 6.948918 2.570449 2.608363 5.836198 5.085217 41 H 8.352747 5.191101 2.597614 4.752799 5.392156 42 H 5.822781 3.152414 5.825094 4.845600 2.128041 43 H 2.452463 6.815571 11.105589 6.150845 6.683271 44 H 8.043893 6.190502 6.756429 4.633807 3.130097 45 H 4.439357 8.714701 12.667051 7.041149 8.081359 46 H 4.898133 7.387236 10.111255 3.882081 5.891309 47 H 6.780327 10.858667 14.518050 8.493233 9.731066 48 H 7.108236 9.845370 12.366736 6.148188 8.025943 6 7 8 9 10 6 N 0.000000 7 N 5.130214 0.000000 8 N 6.979875 2.254800 0.000000 9 N 7.612526 10.697659 12.767591 0.000000 10 C 3.203331 2.980936 4.424066 10.334128 0.000000 11 C 2.491409 4.471366 5.864631 10.046103 1.558379 12 C 3.550905 2.430184 3.603346 10.352926 1.548996 13 C 4.652135 3.361864 4.203271 11.780122 1.536037 14 C 3.034501 5.407020 6.926098 10.127831 2.553808 15 C 1.297412 4.929552 6.487560 8.869533 2.546973 16 C 5.509443 4.205278 4.389355 12.885682 2.574316 17 C 5.475701 3.644491 4.510113 12.167485 2.548399 18 C 1.379280 6.026982 7.802362 6.864839 4.411136 19 C 6.842319 5.099505 4.859803 14.184081 3.864225 20 C 6.815215 4.634869 4.968083 13.523729 3.842647 21 C 6.048925 2.199934 1.323592 12.300468 3.533914 22 C 2.314152 6.502271 7.984858 7.766183 4.791635 23 C 7.380614 5.253429 5.111349 14.449560 4.328439 24 C 2.458194 6.738543 8.669374 5.389345 5.515873 25 C 6.440609 1.321886 1.355359 11.802448 4.085027 26 C 3.736013 7.974112 9.820882 4.831786 6.818723 27 C 2.841276 6.461601 8.565974 4.832362 5.546699 28 C 4.873811 8.820763 10.747269 3.509321 7.911946 29 C 4.223876 7.475303 9.609400 3.509806 6.840857 30 C 5.069603 8.599302 10.651732 2.595181 7.922402 31 C 6.470749 9.730252 11.798324 1.159990 9.243877 32 H 3.327939 4.961093 5.978712 10.940098 2.140779 33 H 2.963446 2.720346 4.198942 9.367644 2.164664 34 H 3.990544 3.305011 3.917095 10.997091 2.197729 35 H 2.808299 5.334502 7.110454 9.346987 2.829894 36 H 4.068551 5.512300 6.830493 11.091486 2.771281 37 H 3.275034 6.411621 7.883651 10.194405 3.500352 38 H 3.769293 1.992707 4.082586 9.652349 1.934924 39 H 5.246857 3.540245 4.826731 11.463737 2.713361 40 H 7.577847 5.922274 5.387350 15.027107 4.725781 41 H 7.554698 5.218431 5.569657 13.929754 4.711382 42 H 6.374812 3.227741 2.152807 12.896487 3.924950 43 H 3.356706 7.350384 8.732235 7.730815 5.807794 44 H 7.161879 2.101101 2.150378 12.001163 4.923961 45 H 4.091005 8.430757 10.130952 5.633760 7.125984 46 H 2.472327 5.646538 7.817386 5.650042 4.744000 47 H 5.836489 9.801802 11.668857 3.492022 8.899852 48 H 4.856293 7.559794 9.748151 3.492520 7.153830 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075598 0.000000 15 C 1.507521 2.900491 3.870882 2.495283 0.000000 16 C 3.167046 3.088357 1.393887 3.838209 4.492067 17 C 3.566957 3.638553 1.394847 3.628178 4.912571 18 C 3.672774 4.411375 5.890098 4.293253 2.217667 19 C 4.447829 4.387817 2.448940 4.861246 5.831792 20 C 4.744535 4.798095 2.438510 4.689347 6.168513 21 C 4.829742 2.528403 3.456379 6.032853 5.413939 22 C 3.915464 4.550936 6.181928 4.770542 2.436321 23 C 5.075480 5.073377 2.792502 5.193766 6.529323 24 C 4.940980 5.523146 7.020987 5.352675 3.585935 25 C 5.612396 3.475132 4.082720 6.531260 6.171738 26 C 6.160038 6.702666 8.326468 6.588464 4.722509 27 C 5.225780 5.709773 7.008750 5.442051 4.126387 28 C 7.353890 7.816255 9.424187 7.674003 5.972475 29 C 6.587161 6.980112 8.277214 6.709924 5.511083 30 C 7.538242 7.937849 9.403603 7.727613 6.302779 31 C 8.918948 9.261464 10.705329 9.041611 7.719889 32 H 1.093373 2.820525 2.635027 2.149406 2.110281 33 H 2.842357 1.091646 3.462440 4.184081 2.624486 34 H 2.746386 1.088996 2.863279 4.224671 3.072186 35 H 2.167523 4.191357 3.541637 1.090540 2.755534 36 H 2.171110 4.245545 2.704472 1.092564 3.447494 37 H 2.163683 4.706012 4.018136 1.092475 2.726298 38 H 3.224458 2.424210 2.713716 3.780616 3.754826 39 H 3.754475 3.880303 2.130390 3.633512 4.938753 40 H 5.160772 5.067975 3.424295 5.641882 6.474508 41 H 5.625568 5.706120 3.422494 5.392034 7.024177 42 H 4.987899 2.864176 3.752751 6.272070 5.568968 43 H 4.950324 5.421557 7.181490 5.813798 3.495962 44 H 6.467541 4.458241 4.880701 7.254565 7.021167 45 H 6.338579 6.920435 8.607294 6.861680 4.845987 46 H 4.582739 5.062566 6.147626 4.727531 3.726324 47 H 8.289239 8.742013 10.415484 8.629893 6.866073 48 H 7.054311 7.379608 8.512994 7.064462 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630500 6.796656 0.000000 19 C 1.383863 2.783039 7.992242 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512029 4.146748 6.838815 4.231518 4.779841 22 C 6.655484 7.280576 1.367523 8.010893 8.550739 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900464 7.769716 1.475712 9.253988 9.142558 25 C 4.684212 4.172525 7.311532 5.295700 4.835364 26 C 9.124042 9.134251 2.510025 10.489321 10.501498 27 C 8.073591 7.529102 2.484007 9.380070 8.907233 28 C 10.313303 10.122988 3.780484 11.671277 11.503102 29 C 9.392360 8.694624 3.763632 10.680621 10.061107 30 C 10.434861 9.928085 4.269693 11.759593 11.305327 31 C 11.782587 11.147458 5.704861 13.092303 12.514238 32 H 2.751664 3.850945 4.310082 3.981707 4.821161 33 H 4.138221 4.472346 3.619478 5.461279 5.724320 34 H 2.923702 4.160187 4.698456 4.202707 5.157789 35 H 4.564610 3.834071 4.109973 5.586501 4.990254 36 H 3.376042 3.006297 5.356498 4.162983 3.855163 37 H 4.557568 4.631625 4.321693 5.525996 5.585396 38 H 3.997469 2.872512 4.912987 5.045491 4.186855 39 H 3.350781 1.082977 6.587298 3.865980 2.145394 40 H 2.151584 3.865424 8.647365 1.082440 3.409944 41 H 3.839248 2.163307 8.901992 3.399854 1.083114 42 H 3.413249 4.633345 7.090280 4.059836 5.146837 43 H 7.572759 8.317645 2.212349 8.917904 9.574968 44 H 5.568685 4.711562 8.037504 6.063693 5.265597 45 H 9.261985 9.535343 2.740331 10.627870 10.875430 46 H 7.296607 6.558277 2.673216 8.560925 7.928055 47 H 11.252682 11.158005 4.654811 12.618310 12.535835 48 H 9.717679 8.765333 4.630806 10.952095 10.099505 21 22 23 24 25 21 C 0.000000 22 C 6.887647 0.000000 23 C 4.793459 8.844204 0.000000 24 C 7.842699 2.537909 9.783350 0.000000 25 C 2.091263 7.715981 5.337620 8.015547 0.000000 26 C 8.968357 3.031606 11.090592 1.400527 9.218762 27 C 7.911547 3.763484 9.721507 1.400276 7.722578 28 C 9.998764 4.411699 12.189119 2.421695 10.037709 29 C 9.059287 4.946480 10.951845 2.422008 8.677770 30 C 10.040675 5.207964 12.127613 2.794166 9.793352 31 C 11.272647 6.619176 13.399305 4.229356 10.873899 32 H 4.832715 4.221128 4.846489 5.693969 5.970459 33 H 3.238989 3.841476 6.110581 4.617099 3.884518 34 H 2.644548 4.518943 5.146544 5.956968 4.136226 35 H 6.343381 4.880551 5.735460 4.918455 6.513522 36 H 6.019930 5.791786 4.337651 6.413274 6.495695 37 H 6.910564 4.657062 5.955719 5.393447 7.551914 38 H 3.704743 5.656205 5.087456 5.588560 3.184610 39 H 4.596145 7.261508 3.369174 7.389682 4.183254 40 H 4.721935 8.516109 2.161383 9.973627 6.026178 41 H 5.584350 9.420550 2.144243 9.811925 5.309291 42 H 1.080325 6.935336 4.875555 8.213290 3.150623 43 H 7.626649 1.079884 9.814446 2.942688 8.520551 44 H 3.135517 8.553113 5.900925 8.605665 1.080409 45 H 9.184069 2.744607 11.344265 2.162193 9.659245 46 H 7.221775 4.025474 8.807204 2.146568 6.913665 47 H 10.898910 5.074872 13.184654 3.404355 11.000253 48 H 9.326659 5.884773 11.093089 3.404982 8.707194 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803861 6.149264 8.073750 7.527731 8.391016 33 H 5.757254 4.827899 6.831840 6.066464 6.965104 34 H 7.023133 6.362191 8.230372 7.672259 8.517006 35 H 6.212282 4.762089 7.163620 5.942649 7.048646 36 H 7.669788 6.422898 8.738818 7.661563 8.736410 37 H 6.492538 5.654578 7.606962 6.901205 7.786376 38 H 6.948035 5.177610 7.789658 6.253918 7.489210 39 H 8.782718 6.971061 9.663704 8.043921 9.336460 40 H 11.150948 10.207275 12.381635 11.535083 12.558645 41 H 11.193667 9.449172 12.122516 10.524427 11.819340 42 H 9.270616 8.448157 10.383216 9.653517 10.557832 43 H 2.929505 4.299339 4.257942 5.300047 5.282926 44 H 9.812630 8.162161 10.524294 8.998245 10.153067 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797703 0.000000 33 H 8.279475 3.311500 0.000000 34 H 9.881303 2.593543 1.778255 0.000000 35 H 8.297991 3.058455 4.283619 4.731034 0.000000 36 H 10.024102 2.492619 4.743879 4.530636 1.775885 37 H 9.105273 2.474385 4.898080 4.856640 1.774421 38 H 8.656203 4.034877 2.572570 3.479096 3.481422 39 H 10.486865 4.306812 4.508515 4.617309 3.519993 40 H 13.918067 4.511801 6.141405 4.678096 6.462062 41 H 12.964695 5.797135 6.571476 6.157615 5.546166 42 H 11.838047 4.756413 3.632103 2.540626 6.742263 43 H 6.622848 5.156466 4.671850 5.293190 5.938654 44 H 11.138438 6.907502 4.774782 5.187891 7.120401 45 H 4.583638 6.828263 6.011969 7.076042 6.644578 46 H 4.597384 5.589706 4.282893 5.827223 3.960470 47 H 2.675786 8.947618 7.746426 9.088401 8.163712 48 H 2.675809 8.059882 6.517212 8.175328 6.187939 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979976 4.815647 0.000000 39 H 3.152201 4.691206 2.393731 0.000000 40 H 4.970877 6.179644 6.022945 4.948343 0.000000 41 H 4.520047 6.286695 4.733830 2.493972 4.298048 42 H 6.246008 7.042922 4.522102 5.254206 4.318618 43 H 6.830376 5.623684 6.644689 8.319342 9.355840 44 H 7.183407 8.308059 3.708464 4.557875 6.825087 45 H 7.949734 6.655231 7.500007 9.294447 11.201732 46 H 5.631357 5.100076 4.219037 5.944190 9.440435 47 H 9.706770 8.492943 8.835928 10.724548 13.291410 48 H 7.931947 7.348892 6.309301 8.009180 11.863839 41 42 43 44 45 41 H 0.000000 42 H 6.042060 0.000000 43 H 10.463753 7.606372 0.000000 44 H 5.539898 4.166540 9.360668 0.000000 45 H 11.637187 9.364422 2.295311 10.334837 0.000000 46 H 8.426029 7.827636 4.765945 7.323176 4.294904 47 H 13.175542 11.236762 4.714736 11.497090 2.454856 48 H 10.459991 10.014466 6.315978 8.904459 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833764 0.0627194 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9415015920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8993843083 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 481. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2273 1747. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 481. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 814 242. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000527 -0.000003437 -0.000002302 2 9 0.000000369 -0.000002236 -0.000000375 3 9 -0.000000398 0.000001989 0.000000428 4 8 -0.000000302 0.000001669 0.000000577 5 7 0.000000286 -0.000000737 0.000003327 6 7 -0.000000049 -0.000000433 -0.000001586 7 7 -0.000000237 0.000000344 0.000004210 8 7 0.000000153 -0.000000559 0.000005661 9 7 -0.000000405 0.000001947 -0.000000512 10 6 -0.000000122 0.000000170 0.000000250 11 6 0.000000025 -0.000000396 -0.000001731 12 6 0.000000113 -0.000001256 0.000001457 13 6 -0.000000152 0.000000586 0.000000251 14 6 -0.000000301 0.000001191 -0.000003040 15 6 0.000000257 -0.000001181 -0.000001907 16 6 0.000000229 -0.000000575 -0.000000176 17 6 -0.000000387 0.000002406 0.000000649 18 6 0.000000242 -0.000001458 -0.000001779 19 6 -0.000000015 -0.000000134 0.000000028 20 6 -0.000000441 0.000002860 0.000000614 21 6 0.000000571 -0.000002007 0.000004135 22 6 0.000000523 -0.000003327 -0.000002142 23 6 -0.000000226 0.000001579 0.000000451 24 6 0.000000087 -0.000000814 -0.000001572 25 6 0.000000199 0.000000699 0.000005425 26 6 0.000000294 -0.000001772 -0.000001996 27 6 -0.000000159 0.000000887 -0.000000834 28 6 0.000000159 -0.000001054 -0.000001843 29 6 -0.000000232 0.000001616 -0.000000512 30 6 -0.000000078 0.000000644 -0.000001040 31 6 -0.000000286 0.000001287 -0.000000762 32 1 0.000000244 -0.000001378 -0.000002128 33 1 0.000000282 -0.000001525 0.000001573 34 1 0.000000501 -0.000002520 0.000001112 35 1 -0.000000433 0.000002165 -0.000002733 36 1 -0.000000372 0.000001726 -0.000003033 37 1 -0.000000200 0.000000703 -0.000004413 38 1 -0.000000216 0.000001780 0.000001904 39 1 -0.000000561 0.000003331 0.000000784 40 1 0.000000197 -0.000001143 -0.000000172 41 1 -0.000000714 0.000004176 0.000000936 42 1 0.000000588 -0.000002778 0.000003762 43 1 0.000000720 -0.000004351 -0.000002305 44 1 -0.000000184 0.000001650 0.000006506 45 1 0.000000473 -0.000003084 -0.000002605 46 1 -0.000000302 0.000001661 -0.000000444 47 1 0.000000256 -0.000001842 -0.000002131 48 1 -0.000000523 0.000002932 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006506 RMS 0.000001803 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 0.000000069 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 123 124 125 127 193 DE= 2.27D-12 DEPred=-1.15D-11 R=-1.97D-01 Trust test=-1.97D-01 RLast= 3.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00257 0.00334 0.00482 0.00504 0.00565 Eigenvalues --- 0.00815 0.01002 0.01204 0.01498 0.01507 Eigenvalues --- 0.01717 0.01852 0.01917 0.02079 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02227 0.02246 0.02254 Eigenvalues --- 0.02266 0.02279 0.02287 0.02321 0.02479 Eigenvalues --- 0.02516 0.02599 0.02787 0.03686 0.03979 Eigenvalues --- 0.05022 0.05168 0.05307 0.05516 0.05620 Eigenvalues --- 0.05700 0.05996 0.06399 0.06539 0.06936 Eigenvalues --- 0.08153 0.08401 0.08432 0.09331 0.12297 Eigenvalues --- 0.14644 0.15146 0.15516 0.15902 0.15976 Eigenvalues --- 0.15991 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16044 0.16111 0.16173 0.16478 0.16767 Eigenvalues --- 0.17321 0.19549 0.21627 0.22108 0.22221 Eigenvalues --- 0.22869 0.23165 0.23279 0.24073 0.24094 Eigenvalues --- 0.24663 0.24830 0.24907 0.25003 0.25095 Eigenvalues --- 0.25612 0.25889 0.26377 0.26981 0.27834 Eigenvalues --- 0.28787 0.29523 0.30082 0.31558 0.31838 Eigenvalues --- 0.32722 0.33306 0.33738 0.34509 0.34525 Eigenvalues --- 0.34598 0.34703 0.34881 0.35027 0.35236 Eigenvalues --- 0.35484 0.35492 0.35579 0.35618 0.35672 Eigenvalues --- 0.35752 0.35799 0.36064 0.36075 0.36589 Eigenvalues --- 0.37139 0.40686 0.41705 0.42364 0.42701 Eigenvalues --- 0.42986 0.43731 0.44344 0.46090 0.46666 Eigenvalues --- 0.46758 0.46975 0.47643 0.47881 0.48034 Eigenvalues --- 0.48387 0.49300 0.50076 0.50559 0.52261 Eigenvalues --- 0.52582 0.53720 0.55713 0.56549 0.61389 Eigenvalues --- 0.63930 0.66999 1.32562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.17488198D-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: 0.44856 0.55144 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001086 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 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 0.00000 3.24196 R3 2.55541 0.00000 -0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 -0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 -0.00000 0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 0.00000 -0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 0.00000 -0.00000 0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 -0.00000 0.00000 -0.00000 2.94491 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 2.89532 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 0.00000 -0.00000 0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 0.00000 -0.00000 0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 0.00000 0.00000 -0.00000 0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 -0.00000 0.00000 0.00000 2.61512 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 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-0.00000 0.00000 -0.00000 3.13966 D98 -0.00228 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00228 -0.00000 -0.00000 0.00000 -0.00000 -0.00228 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13064 0.00000 0.00000 0.00000 0.00000 -3.13064 D102 0.02405 0.00000 0.00000 0.00000 0.00000 0.02405 D103 0.00933 0.00000 0.00000 0.00000 0.00000 0.00933 D104 -3.11917 -0.00000 -0.00000 0.00000 0.00000 -3.11917 D105 3.13281 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D106 -0.00623 -0.00000 -0.00000 -0.00000 -0.00000 -0.00623 D107 -0.00719 -0.00000 -0.00000 -0.00000 -0.00000 -0.00719 D108 3.13695 0.00000 0.00000 0.00000 0.00000 3.13695 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 3.12347 0.00000 0.00000 -0.00000 0.00000 3.12347 D112 -0.01142 0.00000 0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 -0.00000 -0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 0.00000 0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 0.00000 0.00000 -0.00000 0.00000 -3.14123 D123 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 0.00000 -0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.252550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763094 -1.701419 2.596209 2 9 0 -3.549694 -0.999427 1.766634 3 9 0 -6.991875 -0.956885 -1.398870 4 8 0 -0.814834 0.236335 -1.265766 5 7 0 -2.119057 2.019095 0.700586 6 7 0 1.555738 -1.052735 0.249910 7 7 0 -1.848865 2.725708 -0.421710 8 7 0 -3.658645 3.572114 0.623477 9 7 0 8.633013 0.990615 -1.670363 10 6 0 -1.514117 -0.222432 -0.134669 11 6 0 -0.878726 -1.580935 0.288759 12 6 0 -1.367046 0.817489 1.003893 13 6 0 -2.998752 -0.433055 -0.467700 14 6 0 -0.818892 -2.561904 -0.886644 15 6 0 0.489462 -1.408487 0.897810 16 6 0 -3.943046 -0.805907 0.487398 17 6 0 -3.470902 -0.247734 -1.767057 18 6 0 2.658965 -0.984289 1.074906 19 6 0 -5.286149 -0.988210 0.208262 20 6 0 -4.810068 -0.420039 -2.100274 21 6 0 -3.203633 2.529741 1.300471 22 6 0 2.417498 -1.300416 2.383293 23 6 0 -5.695414 -0.787372 -1.100584 24 6 0 3.954003 -0.573950 0.498518 25 6 0 -2.799204 3.644532 -0.422044 26 6 0 5.152193 -0.726463 1.207429 27 6 0 3.990403 -0.017004 -0.785718 28 6 0 6.357602 -0.323699 0.655667 29 6 0 5.190419 0.387261 -1.349040 30 6 0 6.379640 0.236292 -0.627161 31 6 0 7.625824 0.653183 -1.204224 32 1 0 -1.530257 -1.997720 1.061586 33 1 0 -0.312876 1.081554 1.107269 34 1 0 -1.734987 0.429375 1.952524 35 1 0 -0.160204 -2.178877 -1.666835 36 1 0 -1.815017 -2.714664 -1.308656 37 1 0 -0.436364 -3.527136 -0.546789 38 1 0 -1.012610 1.183162 -1.366223 39 1 0 -2.758067 0.032912 -2.532526 40 1 0 -5.983066 -1.274496 0.985451 41 1 0 -5.163978 -0.273745 -3.113428 42 1 0 -3.612950 2.120628 2.212715 43 1 0 3.102398 -1.307217 3.218168 44 1 0 -2.866875 4.390496 -1.200660 45 1 0 5.152722 -1.174092 2.194979 46 1 0 3.064104 0.097055 -1.336035 47 1 0 7.280623 -0.446572 1.210565 48 1 0 5.210067 0.820147 -2.342731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447598 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599957 4.266382 6.292640 0.000000 5 N 5.073697 3.506374 6.083463 2.957325 0.000000 6 N 2.560116 5.326230 8.705708 3.094930 4.810756 7 N 5.960673 4.643092 6.400538 2.824646 1.353460 8 N 7.159161 4.713562 5.975963 4.773250 2.188183 9 N 9.348065 12.813726 15.748129 9.486541 11.058308 10 C 3.851077 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107465 6.372450 2.392301 3.829914 12 C 3.663040 2.940563 6.368702 2.407079 1.449612 13 C 5.014755 2.369928 4.133583 2.419605 2.855135 14 C 3.920890 4.115641 6.398764 2.823809 5.019490 15 C 1.745062 4.151743 7.838947 3.014580 4.311797 16 C 5.234192 1.352264 3.588337 3.734376 3.369425 17 C 6.251241 3.613616 3.610499 2.745963 3.613207 18 C 2.534357 6.247092 9.962882 4.363021 5.655963 19 C 6.542499 2.333222 2.343790 4.864661 4.395081 20 C 7.399933 4.108187 2.353817 4.133899 4.586473 21 C 5.942775 3.576604 5.813241 4.189469 1.340496 22 C 1.715573 6.006517 10.146875 5.111283 5.867792 23 C 7.497605 3.587481 1.341089 4.989521 4.889867 24 C 3.981633 7.621983 11.115708 5.148890 6.606570 25 C 7.097817 5.188440 6.301247 4.033038 2.089245 26 C 4.705682 8.724108 12.422732 6.530627 7.788842 27 C 4.968924 8.020768 11.039463 4.835797 6.609107 28 C 6.079666 9.992265 13.521485 7.446434 8.794569 29 C 6.287192 9.381893 12.256325 6.007727 7.764811 30 C 6.759470 10.288291 13.446807 7.222761 8.784597 31 C 8.190513 11.681152 14.707390 8.451169 10.022810 32 H 2.775306 2.360467 6.080004 3.304452 4.075759 33 H 3.334605 3.904130 7.419231 2.568589 2.075250 34 H 3.345896 2.317152 6.386582 3.352810 2.059628 35 H 4.387937 4.966735 6.945271 2.534294 5.202380 36 H 4.787619 3.925372 5.467886 3.116184 5.151501 37 H 3.827581 4.629693 7.092740 3.850180 5.928582 38 H 5.212946 4.584243 6.350785 0.972465 2.488917 39 H 6.458359 4.491678 4.493329 2.328565 3.847891 40 H 6.948919 2.570449 2.608363 5.836198 5.085219 41 H 8.352748 5.191101 2.597613 4.752798 5.392158 42 H 5.822788 3.152417 5.825098 4.845600 2.128041 43 H 2.452463 6.815572 11.105589 6.150848 6.683275 44 H 8.043899 6.190504 6.756433 4.633806 3.130097 45 H 4.439358 8.714702 12.667050 7.041150 8.081363 46 H 4.898133 7.387229 10.111253 3.882073 5.891283 47 H 6.780327 10.858666 14.518049 8.493232 9.731062 48 H 7.108235 9.845362 12.366734 6.148181 8.025915 6 7 8 9 10 6 N 0.000000 7 N 5.130208 0.000000 8 N 6.979869 2.254800 0.000000 9 N 7.612526 10.697637 12.767564 0.000000 10 C 3.203329 2.980936 4.424067 10.334123 0.000000 11 C 2.491409 4.471366 5.864631 10.046104 1.558379 12 C 3.550901 2.430184 3.603346 10.352913 1.548996 13 C 4.652134 3.361865 4.203273 11.780118 1.536037 14 C 3.034504 5.407019 6.926099 10.127839 2.553808 15 C 1.297412 4.929551 6.487560 8.869533 2.546973 16 C 5.509441 4.205280 4.389359 12.885677 2.574316 17 C 5.475700 3.644492 4.510115 12.167482 2.548399 18 C 1.379280 6.026978 7.802358 6.864838 4.411135 19 C 6.842318 5.099507 4.859807 14.184077 3.864225 20 C 6.815215 4.634870 4.968086 13.523727 3.842647 21 C 6.048920 2.199934 1.323592 12.300446 3.533915 22 C 2.314152 6.502274 7.984861 7.766182 4.791637 23 C 7.380613 5.253431 5.111353 14.449557 4.328439 24 C 2.458194 6.738534 8.669364 5.389345 5.515871 25 C 6.440603 1.321886 1.355359 11.802422 4.085027 26 C 3.736012 7.974108 9.820878 4.831786 6.818723 27 C 2.841277 6.461580 8.565952 4.832362 5.546693 28 C 4.873810 8.820755 10.747260 3.509321 7.911944 29 C 4.223877 7.475279 9.609373 3.509806 6.840851 30 C 5.069603 8.599284 10.651712 2.595181 7.922398 31 C 6.470750 9.730232 11.798300 1.159990 9.243872 32 H 3.327940 4.961094 5.978714 10.940099 2.140779 33 H 2.963439 2.720346 4.198942 9.367627 2.164664 34 H 3.990541 3.305011 3.917095 10.997078 2.197729 35 H 2.808303 5.334498 7.110451 9.346998 2.829892 36 H 4.068553 5.512301 6.830496 11.091495 2.771282 37 H 3.275035 6.411619 7.883652 10.194414 3.500352 38 H 3.769289 1.992705 4.082585 9.652337 1.934924 39 H 5.246855 3.540246 4.826732 11.463735 2.713360 40 H 7.577847 5.922276 5.387354 15.027103 4.725781 41 H 7.554698 5.218433 5.569660 13.929753 4.711382 42 H 6.374808 3.227741 2.152807 12.896466 3.924951 43 H 3.356706 7.350388 8.732239 7.730813 5.807796 44 H 7.161873 2.101101 2.150378 12.001134 4.923961 45 H 4.091004 8.430760 10.130956 5.633760 7.125985 46 H 2.472329 5.646509 7.817357 5.650042 4.743992 47 H 5.836488 9.801797 11.668851 3.492021 8.899851 48 H 4.856295 7.559762 9.748116 3.492520 7.153822 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075598 0.000000 15 C 1.507521 2.900491 3.870882 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838210 4.492067 17 C 3.566957 3.638553 1.394847 3.628177 4.912571 18 C 3.672774 4.411373 5.890097 4.293254 2.217667 19 C 4.447829 4.387817 2.448940 4.861247 5.831792 20 C 4.744534 4.798095 2.438510 4.689346 6.168513 21 C 4.829743 2.528403 3.456381 6.032853 5.413939 22 C 3.915464 4.550938 6.181928 4.770541 2.436321 23 C 5.075480 5.073378 2.792502 5.193766 6.529323 24 C 4.940980 5.523139 7.020985 5.352678 3.585935 25 C 5.612396 3.475133 4.082722 6.531259 6.171738 26 C 6.160038 6.702663 8.326467 6.588463 4.722508 27 C 5.225782 5.709759 7.008746 5.442060 4.126388 28 C 7.353890 7.816249 9.424185 7.674005 5.972475 29 C 6.587162 6.980096 8.277210 6.709933 5.511084 30 C 7.538242 7.937838 9.403600 7.727619 6.302779 31 C 8.918949 9.261451 10.705325 9.041618 7.719889 32 H 1.093373 2.820526 2.635027 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184080 2.624485 34 H 2.746387 1.088996 2.863279 4.224672 3.072187 35 H 2.167523 4.191356 3.541634 1.090540 2.755535 36 H 2.171110 4.245546 2.704473 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424209 2.713717 3.780615 3.754825 39 H 3.754474 3.880303 2.130390 3.633510 4.938753 40 H 5.160772 5.067975 3.424295 5.641883 6.474508 41 H 5.625568 5.706121 3.422494 5.392033 7.024177 42 H 4.987901 2.864176 3.752753 6.272072 5.568969 43 H 4.950324 5.421561 7.181491 5.813797 3.495962 44 H 6.467541 4.458241 4.880703 7.254564 7.021166 45 H 6.338577 6.920438 8.607295 6.861676 4.845986 46 H 4.582741 5.062546 6.147621 4.727544 3.726325 47 H 8.289238 8.742010 10.415483 8.629893 6.866073 48 H 7.054313 7.379588 8.512988 7.064475 6.144268 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630499 6.796656 0.000000 19 C 1.383863 2.783039 7.992241 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512032 4.146750 6.838812 4.231521 4.779843 22 C 6.655484 7.280577 1.367523 8.010893 8.550739 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900462 7.769714 1.475712 9.253987 9.142557 25 C 4.684215 4.172527 7.311528 5.295704 4.835367 26 C 9.124041 9.134250 2.510025 10.489320 10.501497 27 C 8.073586 7.529099 2.484007 9.380066 8.907232 28 C 10.313301 10.122986 3.780484 11.671276 11.503101 29 C 9.392355 8.694622 3.763632 10.680618 10.061105 30 C 10.434858 9.928082 4.269693 11.759590 11.305326 31 C 11.782583 11.147455 5.704861 13.092300 12.514236 32 H 2.751664 3.850945 4.310081 3.981708 4.821161 33 H 4.138221 4.472346 3.619474 5.461280 5.724320 34 H 2.923703 4.160187 4.698454 4.202707 5.157790 35 H 4.564609 3.834068 4.109976 5.586500 4.990251 36 H 3.376043 3.006298 5.356499 4.162984 3.855163 37 H 4.557570 4.631625 4.321692 5.525999 5.585396 38 H 3.997470 2.872513 4.912985 5.045492 4.186857 39 H 3.350781 1.082977 6.587298 3.865981 2.145394 40 H 2.151584 3.865424 8.647364 1.082440 3.409944 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413252 4.633347 7.090277 4.059840 5.146839 43 H 7.572760 8.317647 2.212348 8.917905 9.574968 44 H 5.568688 4.711564 8.037500 6.063697 5.265601 45 H 9.261986 9.535343 2.740331 10.627870 10.875429 46 H 7.296601 6.558274 2.673216 8.560921 7.928053 47 H 11.252680 11.158004 4.654811 12.618309 12.535834 48 H 9.717673 8.765329 4.630806 10.952090 10.099502 21 22 23 24 25 21 C 0.000000 22 C 6.887650 0.000000 23 C 4.793462 8.844204 0.000000 24 C 7.842690 2.537908 9.783349 0.000000 25 C 2.091263 7.715984 5.337623 8.015537 0.000000 26 C 8.968353 3.031606 11.090591 1.400527 9.218758 27 C 7.911527 3.763483 9.721505 1.400276 7.722556 28 C 9.998755 4.411699 12.189118 2.421695 10.037699 29 C 9.059263 4.946479 10.951843 2.422008 8.677743 30 C 10.040658 5.207963 12.127611 2.794165 9.793332 31 C 11.272627 6.619175 13.399302 4.229356 10.873876 32 H 4.832718 4.221127 4.846489 5.693969 5.970460 33 H 3.238989 3.841479 6.110581 4.617091 3.884518 34 H 2.644548 4.518945 5.146545 5.956962 4.136226 35 H 6.343379 4.880552 5.735457 4.918460 6.513518 36 H 6.019932 5.791785 4.337652 6.413278 6.495697 37 H 6.910565 4.657058 5.955720 5.393449 7.551914 38 H 3.704742 5.656207 5.087457 5.588555 3.184609 39 H 4.596145 7.261509 3.369174 7.389681 4.183255 40 H 4.721939 8.516108 2.161383 9.973625 6.026181 41 H 5.584353 9.420551 2.144243 9.811924 5.309294 42 H 1.080325 6.935340 4.875558 8.213282 3.150622 43 H 7.626654 1.079884 9.814446 2.942687 8.520556 44 H 3.135517 8.553116 5.900929 8.605655 1.080409 45 H 9.184073 2.744608 11.344264 2.162193 9.659248 46 H 7.221749 4.025473 8.807201 2.146568 6.913635 47 H 10.898906 5.074872 13.184653 3.404355 11.000247 48 H 9.326628 5.884772 11.093086 3.404982 8.707159 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803860 6.149265 8.073750 7.527732 8.391016 33 H 5.757251 4.827881 6.831834 6.066445 6.965091 34 H 7.023131 6.362178 8.230367 7.672245 8.516996 35 H 6.212284 4.762101 7.163623 5.942662 7.048654 36 H 7.669788 6.422907 8.738821 7.661574 8.736417 37 H 6.492536 5.654589 7.606962 6.901217 7.786383 38 H 6.948032 5.177598 7.789653 6.253905 7.489201 39 H 8.782718 6.971059 9.663703 8.043919 9.336458 40 H 11.150946 10.207272 12.381633 11.535079 12.558642 41 H 11.193666 9.449172 12.122515 10.524426 11.819339 42 H 9.270612 8.448138 10.383209 9.653495 10.557815 43 H 2.929506 4.299337 4.257941 5.300044 5.282924 44 H 9.812625 8.162137 10.524284 8.998216 10.153046 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279460 3.311500 0.000000 34 H 9.881291 2.593545 1.778255 0.000000 35 H 8.298000 3.058455 4.283616 4.731034 0.000000 36 H 10.024110 2.492618 4.743879 4.530638 1.775885 37 H 9.105281 2.474386 4.898078 4.856641 1.774421 38 H 8.656192 4.034877 2.572569 3.479095 3.481418 39 H 10.486863 4.306811 4.508515 4.617309 3.519989 40 H 13.918063 4.511801 6.141405 4.678096 6.462062 41 H 12.964694 5.797134 6.571477 6.157615 5.546162 42 H 11.838027 4.756416 3.632103 2.540626 6.742263 43 H 6.622846 5.156466 4.671854 5.293194 5.938655 44 H 11.138413 6.907504 4.774782 5.187891 7.120396 45 H 4.583639 6.828262 6.011972 7.076046 6.644576 46 H 4.597384 5.589707 4.282869 5.827206 3.960487 47 H 2.675786 8.947618 7.746422 9.088399 8.163713 48 H 2.675809 8.059884 6.517188 8.175310 6.187956 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979977 4.815645 0.000000 39 H 3.152201 4.691204 2.393733 0.000000 40 H 4.970879 6.179648 6.022946 4.948343 0.000000 41 H 4.520047 6.286694 4.733832 2.493972 4.298048 42 H 6.246011 7.042925 4.522102 5.254207 4.318622 43 H 6.830375 5.623680 6.644691 8.319343 9.355840 44 H 7.183409 8.308058 3.708463 4.557877 6.825090 45 H 7.949730 6.655222 7.500008 9.294446 11.201732 46 H 5.631371 5.100092 4.219020 5.944188 9.440430 47 H 9.706770 8.492941 8.835925 10.724547 13.291409 48 H 7.931961 7.348909 6.309284 8.009177 11.863834 41 42 43 44 45 41 H 0.000000 42 H 6.042062 0.000000 43 H 10.463754 7.606376 0.000000 44 H 5.539901 4.166540 9.360672 0.000000 45 H 11.637187 9.364427 2.295314 10.334841 0.000000 46 H 8.426028 7.827612 4.765943 7.323146 4.294904 47 H 13.175541 11.236758 4.714736 11.497083 2.454856 48 H 10.459990 10.014438 6.315975 8.904421 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9416331737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8995158942 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 365. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2801 2462. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 3447 3026. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 3 cycles NFock= 3 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 0.000000570 -0.000003524 -0.000002286 2 9 0.000000404 -0.000002274 -0.000000410 3 9 -0.000000345 0.000001988 0.000000446 4 8 -0.000000292 0.000001733 0.000000580 5 7 0.000000260 -0.000000936 0.000003387 6 7 -0.000000068 -0.000000483 -0.000001558 7 7 0.000000037 0.000000643 0.000004096 8 7 0.000000262 -0.000000698 0.000005594 9 7 -0.000000550 0.000001812 -0.000000463 10 6 -0.000000062 0.000000210 0.000000146 11 6 0.000000055 -0.000000540 -0.000001726 12 6 0.000000199 -0.000001305 0.000001458 13 6 -0.000000084 0.000000687 0.000000283 14 6 -0.000000294 0.000001163 -0.000003010 15 6 0.000000316 -0.000001072 -0.000001952 16 6 0.000000100 -0.000000552 -0.000000048 17 6 -0.000000410 0.000002391 0.000000550 18 6 0.000000211 -0.000001522 -0.000001853 19 6 0.000000022 -0.000000177 -0.000000013 20 6 -0.000000487 0.000002880 0.000000655 21 6 0.000000302 -0.000001811 0.000004198 22 6 0.000000489 -0.000003149 -0.000002064 23 6 -0.000000248 0.000001549 0.000000427 24 6 0.000000085 -0.000000774 -0.000001554 25 6 -0.000000004 0.000000640 0.000005493 26 6 0.000000261 -0.000001754 -0.000001966 27 6 -0.000000198 0.000000866 -0.000000776 28 6 0.000000175 -0.000001045 -0.000001679 29 6 -0.000000327 0.000001549 -0.000000629 30 6 -0.000000153 0.000000589 -0.000001025 31 6 0.000000050 0.000001466 -0.000000902 32 1 0.000000189 -0.000001370 -0.000002145 33 1 0.000000293 -0.000001498 0.000001594 34 1 0.000000469 -0.000002541 0.000001115 35 1 -0.000000422 0.000002168 -0.000002718 36 1 -0.000000376 0.000001737 -0.000003037 37 1 -0.000000218 0.000000708 -0.000004409 38 1 -0.000000247 0.000001756 0.000001900 39 1 -0.000000568 0.000003382 0.000000799 40 1 0.000000201 -0.000001171 -0.000000195 41 1 -0.000000712 0.000004203 0.000000946 42 1 0.000000582 -0.000002854 0.000003730 43 1 0.000000706 -0.000004342 -0.000002303 44 1 -0.000000131 0.000001621 0.000006528 45 1 0.000000471 -0.000003008 -0.000002606 46 1 -0.000000288 0.000001600 -0.000000463 47 1 0.000000268 -0.000001793 -0.000002123 48 1 -0.000000495 0.000002849 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006528 RMS 0.000001799 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 0.000000074 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 123 124 125 127 194 DE= -2.05D-11 DEPred=-1.25D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00309 0.00401 0.00483 0.00504 0.00566 Eigenvalues --- 0.00804 0.00976 0.01205 0.01483 0.01508 Eigenvalues --- 0.01714 0.01857 0.01922 0.02080 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02206 Eigenvalues --- 0.02213 0.02221 0.02229 0.02245 0.02255 Eigenvalues --- 0.02267 0.02279 0.02287 0.02321 0.02479 Eigenvalues --- 0.02516 0.02615 0.02788 0.03682 0.03964 Eigenvalues --- 0.05019 0.05168 0.05316 0.05517 0.05620 Eigenvalues --- 0.05700 0.05992 0.06394 0.06540 0.06963 Eigenvalues --- 0.08153 0.08378 0.08432 0.09331 0.12298 Eigenvalues --- 0.14643 0.15145 0.15510 0.15903 0.15976 Eigenvalues --- 0.15990 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16041 0.16111 0.16173 0.16477 0.16757 Eigenvalues --- 0.17321 0.19551 0.21659 0.22114 0.22220 Eigenvalues --- 0.22869 0.23160 0.23277 0.24068 0.24093 Eigenvalues --- 0.24652 0.24826 0.24916 0.25005 0.25103 Eigenvalues --- 0.25621 0.25886 0.26383 0.26985 0.27832 Eigenvalues --- 0.28787 0.29523 0.30066 0.31561 0.31824 Eigenvalues --- 0.32723 0.33308 0.33736 0.34508 0.34525 Eigenvalues --- 0.34599 0.34702 0.34881 0.35014 0.35217 Eigenvalues --- 0.35481 0.35492 0.35579 0.35617 0.35672 Eigenvalues --- 0.35752 0.35799 0.36064 0.36074 0.36572 Eigenvalues --- 0.37103 0.40688 0.41708 0.42337 0.42694 Eigenvalues --- 0.42984 0.43733 0.44338 0.46090 0.46611 Eigenvalues --- 0.46744 0.46976 0.47638 0.47877 0.48020 Eigenvalues --- 0.48333 0.49297 0.50042 0.50541 0.52256 Eigenvalues --- 0.52561 0.53719 0.55704 0.56550 0.61368 Eigenvalues --- 0.63932 0.66763 1.32597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.52715774D-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= 3.08976071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006518 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 0.00000 0.00000 -0.00000 -0.00000 1.92110 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96069 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 -0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 -0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 -0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 -0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 -0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 -0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06015 -0.00000 0.00000 0.00000 0.00000 2.06015 A44 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A45 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A46 2.07385 -0.00000 0.00000 -0.00000 -0.00000 2.07385 A47 2.20548 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 A49 2.11168 -0.00000 0.00000 0.00000 0.00000 2.11168 A50 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A51 2.06630 -0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12003 0.00000 0.00000 -0.00000 -0.00000 2.12003 A53 2.09686 -0.00000 0.00000 0.00000 0.00000 2.09686 A54 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A55 2.14144 -0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21416 0.00000 0.00000 0.00000 0.00000 2.21416 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11087 0.00000 0.00000 -0.00000 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D101 -3.13064 -0.00000 0.00000 -0.00000 -0.00000 -3.13064 D102 0.02405 -0.00000 0.00000 -0.00001 -0.00001 0.02404 D103 0.00933 0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11917 -0.00000 0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 0.00000 0.00000 0.00001 0.00001 3.13281 D106 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 -0.00000 -0.00000 3.13695 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 3.12347 -0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01142 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 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000374 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-6.048981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701352 2.596223 2 9 0 -3.549710 -0.999493 1.766607 3 9 0 -6.991856 -0.956896 -1.398933 4 8 0 -0.814826 0.236377 -1.265728 5 7 0 -2.119093 2.019090 0.700634 6 7 0 1.555747 -1.052731 0.249910 7 7 0 -1.848878 2.725730 -0.421639 8 7 0 -3.658699 3.572090 0.623515 9 7 0 8.633036 0.990513 -1.670423 10 6 0 -1.514122 -0.222418 -0.134649 11 6 0 -0.878718 -1.580921 0.288766 12 6 0 -1.367078 0.817484 1.003933 13 6 0 -2.998749 -0.433049 -0.467704 14 6 0 -0.818879 -2.561879 -0.886645 15 6 0 0.489469 -1.408463 0.897815 16 6 0 -3.943049 -0.805940 0.487373 17 6 0 -3.470887 -0.247694 -1.767061 18 6 0 2.658971 -0.984262 1.074907 19 6 0 -5.286147 -0.988250 0.208216 20 6 0 -4.810047 -0.420004 -2.100297 21 6 0 -3.203694 2.529708 1.300499 22 6 0 2.417500 -1.300351 2.383303 23 6 0 -5.695400 -0.787377 -1.100628 24 6 0 3.954013 -0.573945 0.498509 25 6 0 -2.799229 3.644542 -0.421981 26 6 0 5.152195 -0.726387 1.207451 27 6 0 3.990425 -0.017096 -0.785768 28 6 0 6.357606 -0.323648 0.655677 29 6 0 5.190445 0.387140 -1.349103 30 6 0 6.379657 0.236243 -0.627195 31 6 0 7.625844 0.653105 -1.204272 32 1 0 -1.530245 -1.997717 1.061592 33 1 0 -0.312912 1.081556 1.107331 34 1 0 -1.735030 0.429352 1.952552 35 1 0 -0.160200 -2.178838 -1.666837 36 1 0 -1.815005 -2.714647 -1.308653 37 1 0 -0.436337 -3.527109 -0.546801 38 1 0 -1.012603 1.183205 -1.366166 39 1 0 -2.758048 0.032983 -2.532514 40 1 0 -5.983069 -1.274568 0.985389 41 1 0 -5.163949 -0.273682 -3.113451 42 1 0 -3.613030 2.120570 2.212723 43 1 0 3.102397 -1.307134 3.218180 44 1 0 -2.866887 4.390522 -1.200582 45 1 0 5.152715 -1.173937 2.195036 46 1 0 3.064133 0.096908 -1.336109 47 1 0 7.280620 -0.446465 1.210599 48 1 0 5.210102 0.819949 -2.342828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447602 0.000000 3 F 8.755271 4.676626 0.000000 4 O 4.599924 4.266381 6.292642 0.000000 5 N 5.073654 3.506395 6.083461 2.957323 0.000000 6 N 2.560116 5.326246 8.705710 3.094927 4.810788 7 N 5.960618 4.643117 6.400551 2.824647 1.353460 8 N 7.159123 4.713588 5.975947 4.773241 2.188183 9 N 9.348067 12.813765 15.748122 9.486548 11.058397 10 C 3.851056 2.891753 5.669519 1.406714 2.467397 11 C 2.834505 3.107453 6.372455 2.392301 3.829914 12 C 3.663000 2.940571 6.368698 2.407079 1.449611 13 C 5.014750 2.369928 4.133583 2.419606 2.855135 14 C 3.920908 4.115608 6.398754 2.823819 5.019491 15 C 1.745063 4.151749 7.838954 3.014565 4.311797 16 C 5.234197 1.352264 3.588337 3.734376 3.369435 17 C 6.251239 3.613616 3.610499 2.745964 3.613195 18 C 2.534357 6.247111 9.962886 4.363004 5.655979 19 C 6.542510 2.333222 2.343790 4.864661 4.395089 20 C 7.399938 4.108187 2.353817 4.133900 4.586462 21 C 5.942743 3.576624 5.813219 4.189460 1.340495 22 C 1.715573 6.006531 10.146884 5.111251 5.867771 23 C 7.497615 3.587480 1.341089 4.989522 4.889865 24 C 3.981633 7.622009 11.115709 5.148882 6.606610 25 C 7.097767 5.188468 6.301253 4.033033 2.089245 26 C 4.705681 8.724127 12.422735 6.530610 7.788846 27 C 4.968927 8.020807 11.039461 4.835810 6.609210 28 C 6.079666 9.992289 13.521486 7.446423 8.794593 29 C 6.287195 9.381935 12.256320 6.007742 7.764923 30 C 6.759472 10.288326 13.446803 7.222764 8.784670 31 C 8.190516 11.681190 14.707384 8.451175 10.022893 32 H 2.775309 2.360452 6.080023 3.304454 4.075754 33 H 3.334543 3.904135 7.419227 2.568589 2.075249 34 H 3.345870 2.317161 6.386576 3.352811 2.059628 35 H 4.387955 4.966705 6.945245 2.534302 5.202382 36 H 4.787633 3.925325 5.467872 3.116206 5.151502 37 H 3.827614 4.629664 7.092740 3.850186 5.928582 38 H 5.212898 4.584250 6.350793 0.972465 2.488913 39 H 6.458353 4.491678 4.493328 2.328568 3.847874 40 H 6.948934 2.570449 2.608363 5.836198 5.085232 41 H 8.352753 5.191101 2.597613 4.752800 5.392142 42 H 5.822770 3.152431 5.825059 4.845591 2.128041 43 H 2.452462 6.815587 11.105600 6.150812 6.683244 44 H 8.043845 6.190534 6.756448 4.633801 3.130097 45 H 4.439355 8.714711 12.667057 7.041124 8.081327 46 H 4.898137 7.387277 10.111250 3.882104 5.891429 47 H 6.780326 10.858684 14.518050 8.493216 9.731065 48 H 7.108239 9.845412 12.366726 6.148209 8.026064 6 7 8 9 10 6 N 0.000000 7 N 5.130226 0.000000 8 N 6.979900 2.254800 0.000000 9 N 7.612525 10.697708 12.767672 0.000000 10 C 3.203342 2.980940 4.424062 10.334148 0.000000 11 C 2.491409 4.471368 5.864629 10.046102 1.558380 12 C 3.550939 2.430183 3.603345 10.352990 1.548996 13 C 4.652140 3.361876 4.203264 11.780131 1.536037 14 C 3.034491 5.407027 6.926091 10.127808 2.553808 15 C 1.297411 4.929542 6.487561 8.869533 2.546971 16 C 5.509451 4.205300 4.389367 12.885699 2.574315 17 C 5.475701 3.644493 4.510086 12.167475 2.548399 18 C 1.379280 6.026972 7.802375 6.864839 4.411138 19 C 6.842325 5.099528 4.859811 14.184091 3.864225 20 C 6.815215 4.634874 4.968055 13.523714 3.842647 21 C 6.048957 2.199934 1.323593 12.300556 3.533908 22 C 2.314152 6.502231 7.984844 7.766185 4.791625 23 C 7.380617 5.253445 5.111338 14.449555 4.328439 24 C 2.458194 6.738551 8.669407 5.389346 5.515882 25 C 6.440623 1.321886 1.355359 11.802506 4.085027 26 C 3.736017 7.974087 9.820883 4.831786 6.818724 27 C 2.841272 6.461668 8.566063 4.832362 5.546724 28 C 4.873814 8.820754 10.747288 3.509322 7.911951 29 C 4.223873 7.475377 9.609500 3.509805 6.840883 30 C 5.069603 8.599336 10.651795 2.595181 7.922418 31 C 6.470750 9.730296 11.798398 1.159990 9.243896 32 H 3.327938 4.961094 5.978711 10.940096 2.140780 33 H 2.963485 2.720339 4.198943 9.367721 2.164663 34 H 3.990586 3.305011 3.917096 10.997165 2.197730 35 H 2.808293 5.334504 7.110441 9.346967 2.829890 36 H 4.068544 5.512318 6.830486 11.091467 2.771285 37 H 3.275010 6.411625 7.883646 10.194359 3.500352 38 H 3.769288 1.992704 4.082576 9.652359 1.934925 39 H 5.246855 3.540236 4.826693 11.463719 2.713363 40 H 7.577855 5.922301 5.387369 15.027124 4.725780 41 H 7.554695 5.218431 5.569618 13.929727 4.711382 42 H 6.374852 3.227742 2.152807 12.896588 3.924942 43 H 3.356706 7.350333 8.732212 7.730820 5.807781 44 H 7.161886 2.101101 2.150378 12.001209 4.923962 45 H 4.091013 8.430700 10.130917 5.633759 7.125976 46 H 2.472317 5.646648 7.817512 5.650042 4.744037 47 H 5.836493 9.801773 11.668854 3.492023 8.899852 48 H 4.856288 7.559906 9.748288 3.492520 7.153864 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526734 2.528220 0.000000 14 C 1.532139 3.910870 3.075591 0.000000 15 C 1.507521 2.900495 3.870884 2.495284 0.000000 16 C 3.167043 3.088360 1.393887 3.838188 4.492073 17 C 3.566967 3.638547 1.394847 3.628186 4.912573 18 C 3.672774 4.411395 5.890101 4.293251 2.217667 19 C 4.447828 4.387817 2.448940 4.861226 5.831799 20 C 4.744544 4.798089 2.438510 4.689350 6.168517 21 C 4.829740 2.528402 3.456367 6.032843 5.413945 22 C 3.915464 4.550925 6.181926 4.770551 2.436321 23 C 5.075485 5.073374 2.792502 5.193756 6.529329 24 C 4.940980 5.523182 7.020991 5.352666 3.585935 25 C 5.612396 3.475132 4.082726 6.531260 6.171731 26 C 6.160043 6.702677 8.326469 6.588474 4.722511 27 C 5.225776 5.709851 7.008762 5.442013 4.126384 28 C 7.353894 7.816279 9.424189 7.674007 5.972477 29 C 6.587157 6.980193 8.277227 6.709885 5.511081 30 C 7.538242 7.937905 9.403611 7.727595 6.302779 31 C 8.918948 9.261525 10.705337 9.041591 7.719889 32 H 1.093373 2.820515 2.635040 2.149406 2.110282 33 H 2.842353 1.091646 3.462439 4.184084 2.624483 34 H 2.746389 1.088997 2.863278 4.224670 3.072203 35 H 2.167523 4.191362 3.541618 1.090540 2.755538 36 H 2.171109 4.245544 2.704466 1.092564 3.447495 37 H 2.163682 4.706012 4.018136 1.092475 2.726297 38 H 3.224457 2.424206 2.713723 3.780625 3.754807 39 H 3.754489 3.880296 2.130391 3.633534 4.938754 40 H 5.160768 5.067978 3.424295 5.641856 6.474516 41 H 5.625580 5.706112 3.422494 5.392044 7.024181 42 H 4.987896 2.864176 3.752732 6.272057 5.568982 43 H 4.950324 5.421541 7.181486 5.813809 3.495962 44 H 6.467542 4.458241 4.880710 7.254569 7.021155 45 H 6.338588 6.920419 8.607292 6.861711 4.845993 46 H 4.582730 5.062673 6.147644 4.727468 3.726319 47 H 8.289244 8.742023 10.415484 8.629907 6.866076 48 H 7.054304 7.379710 8.513010 7.064407 6.144263 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630510 6.796652 0.000000 19 C 1.383863 2.783039 7.992251 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512032 4.146719 6.838839 4.231515 4.779810 22 C 6.655492 7.280570 1.367523 8.010904 8.550738 23 C 2.364916 2.384082 8.635233 1.385969 1.384973 24 C 7.900477 7.769710 1.475712 9.253998 9.142551 25 C 4.684233 4.172514 7.311528 5.295722 4.835356 26 C 9.124051 9.134244 2.510026 10.489330 10.501492 27 C 8.073610 7.529097 2.484007 9.380082 8.907224 28 C 10.313314 10.122980 3.780485 11.671286 11.503094 29 C 9.392380 8.694618 3.763633 10.680634 10.061095 30 C 10.434878 9.928077 4.269694 11.759604 11.305316 31 C 11.782604 11.147449 5.704862 13.092314 12.514225 32 H 2.751669 3.850967 4.310082 3.981718 4.821185 33 H 4.138222 4.472341 3.619496 5.461279 5.724315 34 H 2.923704 4.160182 4.698491 4.202706 5.157783 35 H 4.564582 3.834059 4.109976 5.586471 4.990237 36 H 3.376009 3.006316 5.356497 4.162951 3.855174 37 H 4.557554 4.631640 4.321683 5.525986 5.585409 38 H 3.997477 2.872517 4.912963 5.045501 4.186862 39 H 3.350781 1.082977 6.587289 3.865980 2.145393 40 H 2.151584 3.865424 8.647379 1.082440 3.409943 41 H 3.839248 2.163307 8.901985 3.399854 1.083114 42 H 3.413240 4.633310 7.090318 4.059819 5.146796 43 H 7.572768 8.317638 2.212349 8.917917 9.574966 44 H 5.568710 4.711556 8.037490 6.063721 5.265597 45 H 9.261990 9.535337 2.740333 10.627878 10.875428 46 H 7.296631 6.558274 2.673216 8.560940 7.928045 47 H 11.252690 11.157996 4.654812 12.618318 12.535827 48 H 9.717702 8.765327 4.630806 10.952108 10.099490 21 22 23 24 25 21 C 0.000000 22 C 6.887644 0.000000 23 C 4.793440 8.844211 0.000000 24 C 7.842743 2.537909 9.783352 0.000000 25 C 2.091263 7.715947 5.337629 8.015560 0.000000 26 C 8.968372 3.031604 11.090594 1.400527 9.218742 27 C 7.911642 3.763488 9.721506 1.400276 7.722651 28 C 9.998795 4.411698 12.189119 2.421696 10.037704 29 C 9.059391 4.946484 10.951843 2.422008 8.677852 30 C 10.040747 5.207966 12.127611 2.794166 9.793394 31 C 11.272729 6.619179 13.399302 4.229357 10.873952 32 H 4.832710 4.221129 4.846508 5.693968 5.970460 33 H 3.238993 3.841450 6.110578 4.617142 3.884515 34 H 2.644549 4.518952 5.146540 5.957018 4.136227 35 H 6.343370 4.880565 5.735433 4.918451 6.513516 36 H 6.019916 5.791793 4.337639 6.413268 6.495704 37 H 6.910558 4.657074 5.955720 5.393424 7.551915 38 H 3.704734 5.656162 5.087465 5.588547 3.184603 39 H 4.596110 7.261496 3.369173 7.389670 4.183229 40 H 4.721942 8.516125 2.161382 9.973642 6.026207 41 H 5.584312 9.420547 2.144243 9.811913 5.309274 42 H 1.080325 6.935351 4.875522 8.213348 3.150623 43 H 7.626640 1.079884 9.814453 2.942690 8.520507 44 H 3.135518 8.553070 5.900942 8.605667 1.080409 45 H 9.184049 2.744600 11.344269 2.162193 9.659189 46 H 7.221902 4.025480 8.807204 2.146568 6.913780 47 H 10.898923 5.074869 13.184654 3.404355 11.000227 48 H 9.326793 5.884778 11.093085 3.404982 8.707317 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788794 1.385930 2.426238 0.000000 30 C 2.408163 2.407853 1.399902 1.399337 0.000000 31 C 3.719993 3.720294 2.453953 2.454156 1.435191 32 H 6.803864 6.149260 8.073752 7.527727 8.391015 33 H 5.757263 4.827999 6.831868 6.066566 6.965172 34 H 7.023160 6.362276 8.230411 7.672348 8.517073 35 H 6.212302 4.762048 7.163631 5.942610 7.048632 36 H 7.669800 6.422866 8.738824 7.661531 8.736397 37 H 6.492545 5.654513 7.606956 6.901139 7.786338 38 H 6.948005 5.177632 7.789637 6.253944 7.489213 39 H 8.782706 6.971049 9.663690 8.043906 9.336445 40 H 11.150961 10.207293 12.381649 11.535101 12.558662 41 H 11.193657 9.449154 12.122502 10.524404 11.819320 42 H 9.270648 8.448260 10.383265 9.653630 10.557918 43 H 2.929500 4.299347 4.257940 5.300055 5.282931 44 H 9.812596 8.162224 10.524275 8.998317 10.153097 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392272 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797702 0.000000 33 H 8.279549 3.311483 0.000000 34 H 9.881375 2.593533 1.778255 0.000000 35 H 8.297973 3.058455 4.283631 4.731038 0.000000 36 H 10.024085 2.492616 4.743882 4.530627 1.775885 37 H 9.105231 2.474389 4.898079 4.856640 1.774420 38 H 8.656211 4.034877 2.572564 3.479093 3.481426 39 H 10.486849 4.306836 4.508510 4.617304 3.519994 40 H 13.918084 4.511806 6.141406 4.678096 6.462028 41 H 12.964671 5.797161 6.571470 6.157607 5.546152 42 H 11.838142 4.756405 3.632110 2.540628 6.742249 43 H 6.622853 5.156467 4.671816 5.293194 5.938670 44 H 11.138478 6.907506 4.774777 5.187892 7.120395 45 H 4.583638 6.828270 6.011942 7.076042 6.644619 46 H 4.597384 5.589699 4.283032 5.827330 3.960395 47 H 2.675787 8.947621 7.746435 9.088427 8.163734 48 H 2.675810 8.059876 6.517340 8.175434 6.187878 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.980001 4.815652 0.000000 39 H 3.152243 4.691231 2.393733 0.000000 40 H 4.970836 6.179627 6.022956 4.948342 0.000000 41 H 4.520069 6.286715 4.733836 2.493971 4.298047 42 H 6.245983 7.042913 4.522093 5.254169 4.318610 43 H 6.830384 5.623701 6.644640 8.319327 9.355860 44 H 7.183422 8.308061 3.708459 4.557854 6.825123 45 H 7.949764 6.655268 7.499962 9.294437 11.201744 46 H 5.631304 5.099980 4.219090 5.944179 9.440454 47 H 9.706785 8.492953 8.835897 10.724533 13.291423 48 H 7.931899 7.348803 6.309349 8.009164 11.863858 41 42 43 44 45 41 H 0.000000 42 H 6.042013 0.000000 43 H 10.463749 7.606383 0.000000 44 H 5.539888 4.166541 9.360613 0.000000 45 H 11.637184 9.364422 2.295293 10.334769 0.000000 46 H 8.426008 7.827766 4.765957 7.323283 4.294904 47 H 13.175528 11.236794 4.714730 11.497049 2.454854 48 H 10.459963 10.014606 6.315989 8.904576 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off 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 0.0627191 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9409321461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8988148651 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= 0.000000 -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 3.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2403 918. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1522. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2731 1901. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000460 -0.000003274 -0.000002226 2 9 0.000000334 -0.000002275 -0.000000340 3 9 -0.000000314 0.000001999 0.000000459 4 8 -0.000000225 0.000001340 0.000000674 5 7 0.000000086 -0.000000849 0.000002929 6 7 0.000000430 -0.000000043 -0.000001796 7 7 -0.000000067 0.000000461 0.000004229 8 7 0.000000338 -0.000001065 0.000005696 9 7 0.000000440 0.000002203 -0.000000916 10 6 0.000000084 0.000000080 0.000000202 11 6 -0.000000056 0.000000082 -0.000001715 12 6 0.000000495 -0.000001323 0.000001598 13 6 -0.000000153 0.000000517 0.000000165 14 6 -0.000000196 0.000001159 -0.000003247 15 6 -0.000000330 -0.000001715 -0.000001583 16 6 0.000000089 -0.000000548 -0.000000002 17 6 -0.000000446 0.000002347 0.000000657 18 6 0.000000310 -0.000001521 -0.000001595 19 6 0.000000058 -0.000000166 0.000000158 20 6 -0.000000443 0.000002848 0.000000695 21 6 0.000000394 -0.000001122 0.000004008 22 6 0.000000575 -0.000003394 -0.000002429 23 6 -0.000000318 0.000001591 0.000000244 24 6 0.000000152 -0.000000871 -0.000001492 25 6 -0.000000071 0.000000619 0.000005761 26 6 0.000000202 -0.000001629 -0.000002141 27 6 -0.000000082 0.000000843 -0.000000903 28 6 0.000000068 -0.000001119 -0.000001843 29 6 -0.000000288 0.000001632 -0.000000469 30 6 -0.000000192 0.000000596 -0.000000989 31 6 -0.000001094 0.000001043 -0.000000383 32 1 0.000000201 -0.000001435 -0.000002187 33 1 0.000000340 -0.000001411 0.000001696 34 1 0.000000423 -0.000002608 0.000001016 35 1 -0.000000462 0.000002134 -0.000002675 36 1 -0.000000359 0.000001728 -0.000003037 37 1 -0.000000209 0.000000676 -0.000004413 38 1 -0.000000337 0.000001950 0.000001849 39 1 -0.000000478 0.000003367 0.000000773 40 1 0.000000197 -0.000001149 -0.000000171 41 1 -0.000000704 0.000004180 0.000000940 42 1 0.000000567 -0.000002818 0.000003715 43 1 0.000000711 -0.000004352 -0.000002309 44 1 -0.000000160 0.000001596 0.000006552 45 1 0.000000500 -0.000003115 -0.000002573 46 1 -0.000000279 0.000001698 -0.000000439 47 1 0.000000302 -0.000001859 -0.000002160 48 1 -0.000000492 0.000002971 0.000000017 ------------------------------------------------------------------- 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 0.000000909 RMS 0.000000120 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 123 124 125 127 195 DE= 5.91D-11 DEPred=-6.05D-11 R=-9.77D-01 Trust test=-9.77D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00285 0.00345 0.00488 0.00504 0.00568 Eigenvalues --- 0.00815 0.00994 0.01204 0.01501 0.01508 Eigenvalues --- 0.01718 0.01855 0.01924 0.02080 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02220 0.02228 0.02246 0.02254 Eigenvalues --- 0.02266 0.02279 0.02287 0.02321 0.02478 Eigenvalues --- 0.02515 0.02616 0.02797 0.03693 0.03985 Eigenvalues --- 0.05029 0.05178 0.05305 0.05517 0.05620 Eigenvalues --- 0.05700 0.05996 0.06403 0.06539 0.06957 Eigenvalues --- 0.08161 0.08411 0.08433 0.09332 0.12305 Eigenvalues --- 0.14644 0.15144 0.15518 0.15903 0.15975 Eigenvalues --- 0.15990 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16044 0.16111 0.16169 0.16478 0.16744 Eigenvalues --- 0.17318 0.19553 0.21605 0.22105 0.22222 Eigenvalues --- 0.22871 0.23168 0.23276 0.24065 0.24093 Eigenvalues --- 0.24670 0.24846 0.24926 0.25004 0.25091 Eigenvalues --- 0.25610 0.25889 0.26380 0.26986 0.27853 Eigenvalues --- 0.28788 0.29531 0.30091 0.31564 0.31848 Eigenvalues --- 0.32722 0.33308 0.33738 0.34508 0.34525 Eigenvalues --- 0.34599 0.34705 0.34881 0.35023 0.35229 Eigenvalues --- 0.35482 0.35492 0.35578 0.35618 0.35672 Eigenvalues --- 0.35752 0.35799 0.36064 0.36075 0.36588 Eigenvalues --- 0.37122 0.40687 0.41718 0.42361 0.42699 Eigenvalues --- 0.42990 0.43730 0.44339 0.46089 0.46628 Eigenvalues --- 0.46740 0.46973 0.47644 0.47879 0.48026 Eigenvalues --- 0.48330 0.49291 0.50053 0.50529 0.52253 Eigenvalues --- 0.52564 0.53716 0.55720 0.56546 0.61360 Eigenvalues --- 0.63922 0.66632 1.32538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-2.00472881D-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: 0.51456 0.48544 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002976 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 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 -0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 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0.00000 2.04653 R32 2.58424 -0.00000 -0.00000 -0.00000 -0.00000 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 -0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 -0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R50 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Maximum Force 0.000001 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=-4.683325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701380 2.596218 2 9 0 -3.549704 -0.999461 1.766619 3 9 0 -6.991862 -0.956898 -1.398909 4 8 0 -0.814830 0.236362 -1.265743 5 7 0 -2.119081 2.019095 0.700613 6 7 0 1.555743 -1.052728 0.249911 7 7 0 -1.848879 2.725723 -0.421671 8 7 0 -3.658681 3.572101 0.623500 9 7 0 8.633029 0.990549 -1.670400 10 6 0 -1.514120 -0.222422 -0.134657 11 6 0 -0.878721 -1.580923 0.288765 12 6 0 -1.367066 0.817490 1.003916 13 6 0 -2.998750 -0.433051 -0.467702 14 6 0 -0.818883 -2.561887 -0.886643 15 6 0 0.489467 -1.408470 0.897815 16 6 0 -3.943048 -0.805925 0.487384 17 6 0 -3.470892 -0.247714 -1.767060 18 6 0 2.658969 -0.984272 1.074908 19 6 0 -5.286148 -0.988234 0.208234 20 6 0 -4.810054 -0.420024 -2.100289 21 6 0 -3.203671 2.529724 1.300488 22 6 0 2.417501 -1.300380 2.383299 23 6 0 -5.695404 -0.787379 -1.100611 24 6 0 3.954010 -0.573947 0.498513 25 6 0 -2.799225 3.644539 -0.422008 26 6 0 5.152196 -0.726426 1.207439 27 6 0 3.990416 -0.017051 -0.785743 28 6 0 6.357607 -0.323678 0.655670 29 6 0 5.190435 0.387196 -1.349074 30 6 0 6.379651 0.236261 -0.627182 31 6 0 7.625838 0.653133 -1.204253 32 1 0 -1.530250 -1.997715 1.061591 33 1 0 -0.312899 1.081561 1.107305 34 1 0 -1.735013 0.429365 1.952540 35 1 0 -0.160200 -2.178852 -1.666834 36 1 0 -1.815009 -2.714652 -1.308653 37 1 0 -0.436347 -3.527117 -0.546793 38 1 0 -1.012608 1.183189 -1.366191 39 1 0 -2.758054 0.032949 -2.532519 40 1 0 -5.983068 -1.274538 0.985414 41 1 0 -5.163958 -0.273717 -3.113444 42 1 0 -3.612997 2.120597 2.212722 43 1 0 3.102400 -1.307173 3.218174 44 1 0 -2.866890 4.390511 -1.200616 45 1 0 5.152721 -1.174014 2.195007 46 1 0 3.064120 0.096982 -1.336072 47 1 0 7.280624 -0.446525 1.210579 48 1 0 5.210088 0.820042 -2.342783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755265 4.676626 0.000000 4 O 4.599939 4.266382 6.292641 0.000000 5 N 5.073677 3.506384 6.083463 2.957324 0.000000 6 N 2.560116 5.326240 8.705708 3.094928 4.810776 7 N 5.960646 4.643104 6.400544 2.824648 1.353460 8 N 7.159144 4.713574 5.975957 4.773247 2.188183 9 N 9.348066 12.813751 15.748126 9.486547 11.058367 10 C 3.851066 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107459 6.372452 2.392301 3.829914 12 C 3.663021 2.940567 6.368700 2.407079 1.449611 13 C 5.014754 2.369928 4.133583 2.419606 2.855135 14 C 3.920899 4.115623 6.398755 2.823814 5.019491 15 C 1.745063 4.151748 7.838950 3.014572 4.311799 16 C 5.234197 1.352264 3.588337 3.734376 3.369430 17 C 6.251240 3.613616 3.610499 2.745963 3.613202 18 C 2.534357 6.247105 9.962884 4.363012 5.655977 19 C 6.542507 2.333222 2.343790 4.864661 4.395085 20 C 7.399936 4.108187 2.353817 4.133899 4.586468 21 C 5.942761 3.576614 5.813232 4.189466 1.340496 22 C 1.715573 6.006528 10.146880 5.111266 5.867787 23 C 7.497612 3.587481 1.341089 4.989521 4.889867 24 C 3.981633 7.622000 11.115708 5.148887 6.606599 25 C 7.097794 5.188453 6.301251 4.033037 2.089245 26 C 4.705682 8.724122 12.422734 6.530619 7.788853 27 C 4.968926 8.020792 11.039462 4.835805 6.609168 28 C 6.079666 9.992282 13.521485 7.446430 8.794592 29 C 6.287194 9.381919 12.256322 6.007737 7.764879 30 C 6.759471 10.288314 13.446805 7.222764 8.784645 31 C 8.190515 11.681176 14.707387 8.451174 10.022864 32 H 2.775308 2.360460 6.080014 3.304453 4.075756 33 H 3.334575 3.904133 7.419229 2.568590 2.075250 34 H 3.345885 2.317157 6.386580 3.352810 2.059628 35 H 4.387946 4.966719 6.945254 2.534298 5.202382 36 H 4.787626 3.925346 5.467874 3.116196 5.151501 37 H 3.827597 4.629677 7.092736 3.850183 5.928582 38 H 5.212922 4.584247 6.350789 0.972465 2.488916 39 H 6.458355 4.491678 4.493329 2.328565 3.847883 40 H 6.948929 2.570449 2.608363 5.836198 5.085226 41 H 8.352750 5.191101 2.597613 4.752799 5.392151 42 H 5.822781 3.152424 5.825082 4.845596 2.128041 43 H 2.452462 6.815585 11.105597 6.150830 6.683265 44 H 8.043873 6.190518 6.756441 4.633805 3.130097 45 H 4.439356 8.714711 12.667054 7.041137 8.081353 46 H 4.898135 7.387257 10.111251 3.882091 5.891365 47 H 6.780326 10.858680 14.518049 8.493225 9.731074 48 H 7.108237 9.845391 12.366729 6.148197 8.026002 6 7 8 9 10 6 N 0.000000 7 N 5.130221 0.000000 8 N 6.979888 2.254800 0.000000 9 N 7.612525 10.697688 12.767636 0.000000 10 C 3.203336 2.980938 4.424065 10.334139 0.000000 11 C 2.491409 4.471367 5.864630 10.046103 1.558379 12 C 3.550923 2.430184 3.603346 10.352962 1.548996 13 C 4.652137 3.361871 4.203270 11.780127 1.536037 14 C 3.034496 5.407023 6.926095 10.127819 2.553808 15 C 1.297412 4.929548 6.487563 8.869533 2.546972 16 C 5.509447 4.205289 4.389363 12.885692 2.574316 17 C 5.475700 3.644493 4.510103 12.167479 2.548399 18 C 1.379280 6.026981 7.802373 6.864839 4.411138 19 C 6.842322 5.099517 4.859810 14.184087 3.864225 20 C 6.815213 4.634872 4.968073 13.523720 3.842647 21 C 6.048943 2.199934 1.323592 12.300516 3.533912 22 C 2.314152 6.502257 7.984858 7.766184 4.791632 23 C 7.380614 5.253438 5.111347 14.449557 4.328439 24 C 2.458194 6.738551 8.669395 5.389346 5.515879 25 C 6.440617 1.321886 1.355359 11.802481 4.085028 26 C 3.736015 7.974106 9.820890 4.831786 6.818725 27 C 2.841274 6.461635 8.566019 4.832362 5.546712 28 C 4.873812 8.820766 10.747286 3.509322 7.911950 29 C 4.223875 7.475341 9.609450 3.509806 6.840870 30 C 5.069603 8.599323 10.651768 2.595181 7.922411 31 C 6.470749 9.730278 11.798365 1.159990 9.243887 32 H 3.327939 4.961094 5.978712 10.940097 2.140779 33 H 2.963467 2.720343 4.198942 9.367686 2.164664 34 H 3.990567 3.305011 3.917096 10.997132 2.197729 35 H 2.808297 5.334502 7.110447 9.346978 2.829891 36 H 4.068548 5.512309 6.830491 11.091477 2.771283 37 H 3.275021 6.411623 7.883649 10.194379 3.500352 38 H 3.769290 1.992706 4.082582 9.652355 1.934924 39 H 5.246853 3.540241 4.826716 11.463726 2.713361 40 H 7.577852 5.922288 5.387362 15.027117 4.725781 41 H 7.554694 5.218432 5.569643 13.929738 4.711382 42 H 6.374833 3.227741 2.152807 12.896542 3.924947 43 H 3.356706 7.350366 8.732232 7.730817 5.807790 44 H 7.161883 2.101101 2.150378 12.001190 4.923962 45 H 4.091008 8.430738 10.130945 5.633760 7.125982 46 H 2.472323 5.646589 7.817444 5.650042 4.744018 47 H 5.836490 9.801796 11.668865 3.492022 8.899854 48 H 4.856291 7.559847 9.748216 3.492520 7.153846 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910870 3.075593 0.000000 15 C 1.507521 2.900495 3.870883 2.495283 0.000000 16 C 3.167044 3.088359 1.393887 3.838197 4.492071 17 C 3.566961 3.638550 1.394847 3.628179 4.912571 18 C 3.672774 4.411389 5.890100 4.293251 2.217667 19 C 4.447828 4.387818 2.448940 4.861233 5.831796 20 C 4.744538 4.798092 2.438510 4.689345 6.168514 21 C 4.829741 2.528403 3.456375 6.032848 5.413944 22 C 3.915464 4.550936 6.181928 4.770545 2.436321 23 C 5.075482 5.073377 2.792502 5.193758 6.529326 24 C 4.940980 5.523168 7.020990 5.352669 3.585935 25 C 5.612396 3.475132 4.082725 6.531260 6.171736 26 C 6.160040 6.702677 8.326469 6.588466 4.722510 27 C 5.225779 5.709813 7.008755 5.442034 4.126386 28 C 7.353892 7.816272 9.424189 7.674002 5.972476 29 C 6.587159 6.980153 8.277220 6.709906 5.511082 30 C 7.538242 7.937880 9.403607 7.727603 6.302779 31 C 8.918948 9.261498 10.705333 9.041600 7.719889 32 H 1.093373 2.820520 2.635034 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184083 2.624486 34 H 2.746388 1.088997 2.863279 4.224671 3.072197 35 H 2.167523 4.191359 3.541624 1.090540 2.755536 36 H 2.171110 4.245545 2.704467 1.092564 3.447494 37 H 2.163682 4.706012 4.018135 1.092475 2.726296 38 H 3.224457 2.424208 2.713720 3.780620 3.754817 39 H 3.754480 3.880299 2.130390 3.633520 4.938752 40 H 5.160770 5.067977 3.424295 5.641867 6.474513 41 H 5.625573 5.706117 3.422494 5.392035 7.024178 42 H 4.987898 2.864176 3.752744 6.272064 5.568977 43 H 4.950324 5.421555 7.181490 5.813802 3.495962 44 H 6.467542 4.458241 4.880707 7.254567 7.021162 45 H 6.338582 6.920434 8.607294 6.861691 4.845989 46 H 4.582735 5.062617 6.147634 4.727503 3.726323 47 H 8.289241 8.742025 10.415485 8.629896 6.866074 48 H 7.054309 7.379658 8.513001 7.064437 6.144266 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630507 6.796653 0.000000 19 C 1.383863 2.783039 7.992248 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512033 4.146736 6.838831 4.231519 4.779829 22 C 6.655491 7.280574 1.367523 8.010901 8.550739 23 C 2.364916 2.384082 8.635231 1.385969 1.384973 24 C 7.900472 7.769712 1.475712 9.253994 9.142553 25 C 4.684224 4.172522 7.311534 5.295713 4.835363 26 C 9.124049 9.134247 2.510026 10.489327 10.501494 27 C 8.073601 7.529098 2.484007 9.380076 8.907227 28 C 10.313310 10.122983 3.780484 11.671283 11.503097 29 C 9.392370 8.694620 3.763632 10.680627 10.061099 30 C 10.434871 9.928079 4.269693 11.759599 11.305320 31 C 11.782597 11.147452 5.704862 13.092309 12.514230 32 H 2.751667 3.850956 4.310081 3.981713 4.821173 33 H 4.138222 4.472344 3.619491 5.461280 5.724318 34 H 2.923704 4.160185 4.698478 4.202707 5.157787 35 H 4.564594 3.834060 4.109974 5.586483 4.990240 36 H 3.376023 3.006304 5.356496 4.162964 3.855165 37 H 4.557560 4.631630 4.321685 5.525990 5.585399 38 H 3.997473 2.872515 4.912976 5.045496 4.186859 39 H 3.350781 1.082977 6.587291 3.865980 2.145394 40 H 2.151584 3.865424 8.647374 1.082440 3.409944 41 H 3.839248 2.163307 8.901987 3.399854 1.083114 42 H 3.413247 4.633331 7.090303 4.059832 5.146821 43 H 7.572767 8.317643 2.212349 8.917914 9.574968 44 H 5.568699 4.711561 8.037501 6.063709 5.265600 45 H 9.261990 9.535339 2.740332 10.627876 10.875428 46 H 7.296618 6.558274 2.673216 8.560932 7.928048 47 H 11.252688 11.158000 4.654811 12.618316 12.535830 48 H 9.717690 8.765328 4.630806 10.952101 10.099495 21 22 23 24 25 21 C 0.000000 22 C 6.887652 0.000000 23 C 4.793453 8.844209 0.000000 24 C 7.842725 2.537909 9.783351 0.000000 25 C 2.091263 7.715970 5.337627 8.015557 0.000000 26 C 8.968372 3.031605 11.090593 1.400527 9.218760 27 C 7.911594 3.763486 9.721506 1.400276 7.722614 28 C 9.998787 4.411698 12.189119 2.421696 10.037714 29 C 9.059339 4.946482 10.951843 2.422008 8.677811 30 C 10.040715 5.207965 12.127611 2.794166 9.793377 31 C 11.272692 6.619178 13.399302 4.229356 10.873930 32 H 4.832713 4.221128 4.846498 5.693968 5.970460 33 H 3.238991 3.841469 6.110580 4.617125 3.884517 34 H 2.644549 4.518954 5.146543 5.956997 4.136226 35 H 6.343375 4.880557 5.735441 4.918453 6.513519 36 H 6.019924 5.791788 4.337641 6.413271 6.495701 37 H 6.910562 4.657064 5.955717 5.393432 7.551915 38 H 3.704740 5.656186 5.087460 5.588555 3.184608 39 H 4.596130 7.261501 3.369173 7.389674 4.183245 40 H 4.721941 8.516120 2.161383 9.973636 6.026194 41 H 5.584335 9.420548 2.144243 9.811917 5.309286 42 H 1.080325 6.935351 4.875543 8.213323 3.150623 43 H 7.626653 1.079884 9.814452 2.942688 8.520537 44 H 3.135518 8.553097 5.900936 8.605670 1.080409 45 H 9.184069 2.744604 11.344267 2.162193 9.659227 46 H 7.221835 4.025477 8.807202 2.146568 6.913718 47 H 10.898926 5.074870 13.184654 3.404355 11.000250 48 H 9.326724 5.884775 11.093086 3.404982 8.707252 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803862 6.149262 8.073751 7.527729 8.391015 33 H 5.757266 4.827950 6.831861 6.066517 6.965142 34 H 7.023153 6.362234 8.230397 7.672305 8.517044 35 H 6.212290 4.762071 7.163623 5.942632 7.048639 36 H 7.669792 6.422884 8.738819 7.661549 8.736403 37 H 6.492536 5.654546 7.606953 6.901172 7.786354 38 H 6.948022 5.177620 7.789649 6.253930 7.489213 39 H 8.782710 6.971052 9.663695 8.043911 9.336450 40 H 11.150956 10.207284 12.381644 11.535092 12.558654 41 H 11.193660 9.449161 12.122507 10.524413 11.819327 42 H 9.270639 8.448209 10.383248 9.653574 10.557879 43 H 2.929503 4.299342 4.257941 5.300050 5.282928 44 H 9.812620 8.162192 10.524292 8.998281 10.153086 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797703 0.000000 33 H 8.279516 3.311491 0.000000 34 H 9.881343 2.593538 1.778255 0.000000 35 H 8.297982 3.058455 4.283626 4.731036 0.000000 36 H 10.024093 2.492617 4.743881 4.530631 1.775885 37 H 9.105249 2.474387 4.898080 4.856640 1.774421 38 H 8.656207 4.034877 2.572568 3.479095 3.481422 39 H 10.486854 4.306823 4.508513 4.617306 3.519988 40 H 13.918077 4.511804 6.141406 4.678097 6.462042 41 H 12.964680 5.797147 6.571474 6.157612 5.546153 42 H 11.838098 4.756410 3.632106 2.540627 6.742256 43 H 6.622850 5.156466 4.671840 5.293199 5.938661 44 H 11.138462 6.907505 4.774780 5.187891 7.120397 45 H 4.583638 6.828265 6.011964 7.076050 6.644595 46 H 4.597384 5.589703 4.282960 5.827275 3.960438 47 H 2.675786 8.947619 7.746438 9.088421 8.163720 48 H 2.675810 8.059880 6.517275 8.175381 6.187913 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979990 4.815649 0.000000 39 H 3.152221 4.691216 2.393732 0.000000 40 H 4.970854 6.179634 6.022951 4.948342 0.000000 41 H 4.520055 6.286701 4.733833 2.493972 4.298048 42 H 6.245996 7.042919 4.522099 5.254190 4.318618 43 H 6.830378 5.623687 6.644667 8.319334 9.355854 44 H 7.183416 8.308060 3.708462 4.557867 6.825106 45 H 7.949745 6.655241 7.499988 9.294440 11.201741 46 H 5.631335 5.100032 4.219060 5.944182 9.440444 47 H 9.706774 8.492941 8.835916 10.724539 13.291419 48 H 7.931927 7.348850 6.309322 8.009169 11.863848 41 42 43 44 45 41 H 0.000000 42 H 6.042041 0.000000 43 H 10.463751 7.606386 0.000000 44 H 5.539897 4.166540 9.360648 0.000000 45 H 11.637184 9.364432 2.295303 10.334813 0.000000 46 H 8.426016 7.827698 4.765950 7.323225 4.294904 47 H 13.175533 11.236788 4.714733 11.497079 2.454855 48 H 10.459974 10.014534 6.315982 8.904514 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833763 0.0627192 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9409255737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8988083006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 4.66D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1381 814. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2900 1143. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 4 cycles NFock= 4 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 0.000000561 -0.000003427 -0.000002292 2 9 0.000000382 -0.000002245 -0.000000352 3 9 -0.000000333 0.000002001 0.000000465 4 8 -0.000000280 0.000001622 0.000000615 5 7 0.000000185 -0.000000919 0.000003232 6 7 -0.000000012 -0.000000439 -0.000001642 7 7 0.000000027 0.000000574 0.000004131 8 7 0.000000238 -0.000000780 0.000005665 9 7 -0.000000345 0.000001931 -0.000000556 10 6 -0.000000027 0.000000201 0.000000239 11 6 0.000000028 -0.000000325 -0.000001783 12 6 0.000000310 -0.000001348 0.000001529 13 6 -0.000000109 0.000000653 0.000000203 14 6 -0.000000257 0.000001161 -0.000003087 15 6 0.000000181 -0.000001225 -0.000001849 16 6 0.000000103 -0.000000559 -0.000000070 17 6 -0.000000396 0.000002378 0.000000593 18 6 0.000000202 -0.000001506 -0.000001771 19 6 0.000000000 -0.000000161 0.000000013 20 6 -0.000000467 0.000002848 0.000000670 21 6 0.000000406 -0.000001599 0.000004161 22 6 0.000000522 -0.000003263 -0.000002104 23 6 -0.000000267 0.000001560 0.000000414 24 6 0.000000136 -0.000000805 -0.000001535 25 6 -0.000000017 0.000000571 0.000005528 26 6 0.000000283 -0.000001771 -0.000002014 27 6 -0.000000182 0.000000899 -0.000000840 28 6 0.000000134 -0.000001078 -0.000001776 29 6 -0.000000251 0.000001608 -0.000000540 30 6 -0.000000113 0.000000634 -0.000001052 31 6 -0.000000284 0.000001323 -0.000000751 32 1 0.000000195 -0.000001394 -0.000002161 33 1 0.000000290 -0.000001480 0.000001616 34 1 0.000000469 -0.000002532 0.000001040 35 1 -0.000000442 0.000002152 -0.000002692 36 1 -0.000000356 0.000001735 -0.000003027 37 1 -0.000000212 0.000000692 -0.000004414 38 1 -0.000000276 0.000001793 0.000001902 39 1 -0.000000580 0.000003370 0.000000795 40 1 0.000000205 -0.000001166 -0.000000190 41 1 -0.000000719 0.000004202 0.000000929 42 1 0.000000562 -0.000002836 0.000003708 43 1 0.000000709 -0.000004336 -0.000002308 44 1 -0.000000146 0.000001626 0.000006537 45 1 0.000000476 -0.000003046 -0.000002592 46 1 -0.000000304 0.000001628 -0.000000461 47 1 0.000000274 -0.000001810 -0.000002125 48 1 -0.000000504 0.000002890 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006537 RMS 0.000001800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000014 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 123 124 125 127 196 DE= -1.05D-11 DEPred=-4.68D-11 R= 2.23D-01 Trust test= 2.23D-01 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00303 0.00379 0.00480 0.00504 0.00565 Eigenvalues --- 0.00808 0.00982 0.01204 0.01489 0.01508 Eigenvalues --- 0.01716 0.01855 0.01921 0.02080 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02228 0.02245 0.02254 Eigenvalues --- 0.02266 0.02279 0.02287 0.02321 0.02479 Eigenvalues --- 0.02516 0.02612 0.02790 0.03684 0.03969 Eigenvalues --- 0.05022 0.05172 0.05310 0.05517 0.05620 Eigenvalues --- 0.05700 0.05993 0.06397 0.06539 0.06961 Eigenvalues --- 0.08157 0.08395 0.08432 0.09332 0.12300 Eigenvalues --- 0.14644 0.15145 0.15513 0.15902 0.15976 Eigenvalues --- 0.15990 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16043 0.16111 0.16171 0.16477 0.16747 Eigenvalues --- 0.17319 0.19554 0.21623 0.22108 0.22219 Eigenvalues --- 0.22870 0.23161 0.23277 0.24067 0.24093 Eigenvalues --- 0.24657 0.24833 0.24917 0.25005 0.25094 Eigenvalues --- 0.25611 0.25887 0.26382 0.26984 0.27849 Eigenvalues --- 0.28788 0.29530 0.30076 0.31567 0.31840 Eigenvalues --- 0.32722 0.33309 0.33736 0.34508 0.34525 Eigenvalues --- 0.34599 0.34704 0.34881 0.35018 0.35226 Eigenvalues --- 0.35483 0.35492 0.35579 0.35618 0.35672 Eigenvalues --- 0.35752 0.35800 0.36064 0.36075 0.36581 Eigenvalues --- 0.37115 0.40687 0.41714 0.42352 0.42696 Eigenvalues --- 0.42987 0.43732 0.44340 0.46089 0.46623 Eigenvalues --- 0.46745 0.46975 0.47642 0.47879 0.48022 Eigenvalues --- 0.48342 0.49295 0.50047 0.50539 0.52254 Eigenvalues --- 0.52560 0.53717 0.55711 0.56548 0.61365 Eigenvalues --- 0.63928 0.66716 1.32568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-3.31854562D-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= 3.03338048D-03 Skip linear search -- no minimum in search direction. 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 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0.00000 0.00000 0.00000 0.00000 0.02405 D103 0.00933 0.00000 0.00000 0.00000 0.00000 0.00933 D104 -3.11917 -0.00000 0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D106 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D107 -0.00719 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 -0.00000 -0.00000 3.13695 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 3.12347 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01142 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 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.435296D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763095 -1.701382 2.596217 2 9 0 -3.549702 -0.999461 1.766620 3 9 0 -6.991864 -0.956892 -1.398903 4 8 0 -0.814830 0.236359 -1.265746 5 7 0 -2.119078 2.019093 0.700612 6 7 0 1.555743 -1.052732 0.249910 7 7 0 -1.848876 2.725721 -0.421672 8 7 0 -3.658678 3.572099 0.623498 9 7 0 8.633027 0.990558 -1.670395 10 6 0 -1.514120 -0.222423 -0.134659 11 6 0 -0.878721 -1.580926 0.288762 12 6 0 -1.367064 0.817488 1.003914 13 6 0 -2.998750 -0.433051 -0.467702 14 6 0 -0.818884 -2.561888 -0.886646 15 6 0 0.489466 -1.408473 0.897813 16 6 0 -3.943047 -0.805924 0.487385 17 6 0 -3.470894 -0.247713 -1.767059 18 6 0 2.658969 -0.984275 1.074907 19 6 0 -5.286148 -0.988231 0.208238 20 6 0 -4.810057 -0.420021 -2.100286 21 6 0 -3.203668 2.529723 1.300487 22 6 0 2.417500 -1.300382 2.383298 23 6 0 -5.695406 -0.787375 -1.100607 24 6 0 3.954009 -0.573948 0.498513 25 6 0 -2.799222 3.644537 -0.422010 26 6 0 5.152195 -0.726422 1.207441 27 6 0 3.990417 -0.017056 -0.785745 28 6 0 6.357605 -0.323673 0.655673 29 6 0 5.190435 0.387194 -1.349074 30 6 0 6.379651 0.236264 -0.627179 31 6 0 7.625836 0.653139 -1.204249 32 1 0 -1.530250 -1.997718 1.061588 33 1 0 -0.312896 1.081558 1.107302 34 1 0 -1.735010 0.429364 1.952539 35 1 0 -0.160200 -2.178853 -1.666837 36 1 0 -1.815009 -2.714652 -1.308656 37 1 0 -0.436348 -3.527119 -0.546797 38 1 0 -1.012608 1.183187 -1.366193 39 1 0 -2.758056 0.032950 -2.532519 40 1 0 -5.983067 -1.274534 0.985418 41 1 0 -5.163962 -0.273713 -3.113440 42 1 0 -3.612994 2.120596 2.212720 43 1 0 3.102398 -1.307174 3.218174 44 1 0 -2.866888 4.390509 -1.200618 45 1 0 5.152719 -1.174008 2.195010 46 1 0 3.064121 0.096974 -1.336076 47 1 0 7.280622 -0.446515 1.210584 48 1 0 5.210088 0.820038 -2.342784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447600 0.000000 3 F 8.755263 4.676626 0.000000 4 O 4.599939 4.266382 6.292641 0.000000 5 N 5.073675 3.506384 6.083461 2.957324 0.000000 6 N 2.560116 5.326239 8.705709 3.094929 4.810775 7 N 5.960644 4.643104 6.400543 2.824647 1.353460 8 N 7.159141 4.713573 5.975951 4.773246 2.188183 9 N 9.348066 12.813748 15.748127 9.486547 11.058360 10 C 3.851065 2.891754 5.669519 1.406714 2.467397 11 C 2.834504 3.107459 6.372452 2.392301 3.829914 12 C 3.663019 2.940567 6.368700 2.407079 1.449611 13 C 5.014752 2.369928 4.133583 2.419605 2.855134 14 C 3.920900 4.115625 6.398758 2.823813 5.019490 15 C 1.745063 4.151747 7.838950 3.014573 4.311798 16 C 5.234194 1.352264 3.588337 3.734376 3.369429 17 C 6.251239 3.613616 3.610499 2.745963 3.613200 18 C 2.534357 6.247103 9.962884 4.363013 5.655974 19 C 6.542504 2.333222 2.343790 4.864661 4.395084 20 C 7.399935 4.108187 2.353817 4.133899 4.586466 21 C 5.942758 3.576613 5.813228 4.189464 1.340495 22 C 1.715573 6.006525 10.146879 5.111267 5.867783 23 C 7.497610 3.587481 1.341089 4.989521 4.889865 24 C 3.981633 7.621997 11.115709 5.148887 6.606595 25 C 7.097791 5.188452 6.301247 4.033036 2.089245 26 C 4.705682 8.724119 12.422734 6.530620 7.788847 27 C 4.968926 8.020790 11.039463 4.835806 6.609167 28 C 6.079666 9.992279 13.521486 7.446430 8.794585 29 C 6.287194 9.381917 12.256324 6.007737 7.764876 30 C 6.759471 10.288311 13.446806 7.222764 8.784640 31 C 8.190514 11.681173 14.707388 8.451174 10.022858 32 H 2.775308 2.360460 6.080013 3.304453 4.075757 33 H 3.334573 3.904133 7.419229 2.568590 2.075250 34 H 3.345882 2.317157 6.386579 3.352810 2.059628 35 H 4.387947 4.966721 6.945258 2.534297 5.202381 36 H 4.787627 3.925349 5.467878 3.116194 5.151501 37 H 3.827599 4.629679 7.092739 3.850182 5.928581 38 H 5.212921 4.584247 6.350789 0.972465 2.488916 39 H 6.458355 4.491678 4.493329 2.328565 3.847882 40 H 6.948926 2.570449 2.608363 5.836198 5.085224 41 H 8.352749 5.191101 2.597613 4.752799 5.392149 42 H 5.822778 3.152422 5.825077 4.845595 2.128041 43 H 2.452462 6.815580 11.105595 6.150830 6.683261 44 H 8.043871 6.190518 6.756437 4.633804 3.130097 45 H 4.439357 8.714707 12.667054 7.041137 8.081346 46 H 4.898135 7.387256 10.111252 3.882092 5.891366 47 H 6.780326 10.858676 14.518050 8.493225 9.731066 48 H 7.108237 9.845390 12.366731 6.148198 8.026000 6 7 8 9 10 6 N 0.000000 7 N 5.130220 0.000000 8 N 6.979888 2.254800 0.000000 9 N 7.612526 10.697681 12.767628 0.000000 10 C 3.203336 2.980938 4.424063 10.334137 0.000000 11 C 2.491409 4.471367 5.864629 10.046103 1.558379 12 C 3.550922 2.430184 3.603346 10.352956 1.548996 13 C 4.652137 3.361870 4.203267 11.780126 1.536037 14 C 3.034496 5.407022 6.926093 10.127821 2.553808 15 C 1.297412 4.929548 6.487562 8.869533 2.546972 16 C 5.509447 4.205289 4.389360 12.885690 2.574316 17 C 5.475701 3.644492 4.510099 12.167480 2.548399 18 C 1.379280 6.026979 7.802370 6.864839 4.411137 19 C 6.842322 5.099516 4.859806 14.184086 3.864225 20 C 6.815215 4.634871 4.968068 13.523721 3.842647 21 C 6.048942 2.199934 1.323592 12.300509 3.533911 22 C 2.314152 6.502255 7.984855 7.766184 4.791631 23 C 7.380615 5.253437 5.111342 14.449557 4.328439 24 C 2.458194 6.738548 8.669392 5.389346 5.515878 25 C 6.440616 1.321886 1.355359 11.802474 4.085027 26 C 3.736015 7.974101 9.820884 4.831786 6.818724 27 C 2.841274 6.461633 8.566017 4.832362 5.546711 28 C 4.873812 8.820760 10.747279 3.509322 7.911948 29 C 4.223875 7.475338 9.609447 3.509806 6.840869 30 C 5.069603 8.599318 10.651762 2.595181 7.922410 31 C 6.470750 9.730272 11.798359 1.159990 9.243886 32 H 3.327939 4.961094 5.978712 10.940097 2.140779 33 H 2.963466 2.720343 4.198943 9.367680 2.164664 34 H 3.990565 3.305011 3.917096 10.997126 2.197729 35 H 2.808296 5.334501 7.110445 9.346980 2.829891 36 H 4.068548 5.512308 6.830489 11.091479 2.771283 37 H 3.275021 6.411622 7.883648 10.194383 3.500352 38 H 3.769290 1.992706 4.082581 9.652353 1.934924 39 H 5.246855 3.540240 4.826712 11.463728 2.713361 40 H 7.577852 5.922287 5.387358 15.027115 4.725781 41 H 7.554696 5.218430 5.569637 13.929741 4.711382 42 H 6.374832 3.227741 2.152807 12.896535 3.924946 43 H 3.356706 7.350363 8.732228 7.730817 5.807788 44 H 7.161883 2.101101 2.150378 12.001183 4.923961 45 H 4.091009 8.430732 10.130938 5.633760 7.125981 46 H 2.472322 5.646590 7.817446 5.650042 4.744018 47 H 5.836491 9.801789 11.668857 3.492022 8.899852 48 H 4.856291 7.559846 9.748215 3.492520 7.153846 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910870 3.075594 0.000000 15 C 1.507521 2.900494 3.870883 2.495283 0.000000 16 C 3.167044 3.088359 1.393887 3.838199 4.492070 17 C 3.566961 3.638550 1.394847 3.628180 4.912571 18 C 3.672774 4.411386 5.890100 4.293252 2.217667 19 C 4.447828 4.387817 2.448940 4.861236 5.831795 20 C 4.744539 4.798092 2.438510 4.689347 6.168515 21 C 4.829741 2.528403 3.456373 6.032848 5.413943 22 C 3.915464 4.550933 6.181927 4.770546 2.436321 23 C 5.075482 5.073376 2.792502 5.193760 6.529326 24 C 4.940980 5.523164 7.020989 5.352670 3.585935 25 C 5.612395 3.475132 4.082723 6.531259 6.171735 26 C 6.160041 6.702672 8.326469 6.588468 4.722510 27 C 5.225778 5.709811 7.008756 5.442033 4.126386 28 C 7.353892 7.816267 9.424188 7.674005 5.972477 29 C 6.587159 6.980150 8.277220 6.709906 5.511082 30 C 7.538242 7.937876 9.403607 7.727605 6.302780 31 C 8.918948 9.261493 10.705333 9.041602 7.719889 32 H 1.093373 2.820521 2.635033 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184083 2.624486 34 H 2.746388 1.088997 2.863279 4.224671 3.072196 35 H 2.167523 4.191359 3.541626 1.090540 2.755536 36 H 2.171109 4.245545 2.704468 1.092564 3.447494 37 H 2.163682 4.706012 4.018136 1.092475 2.726296 38 H 3.224457 2.424208 2.713720 3.780619 3.754817 39 H 3.754481 3.880299 2.130390 3.633521 4.938753 40 H 5.160770 5.067977 3.424295 5.641870 6.474512 41 H 5.625573 5.706116 3.422494 5.392037 7.024178 42 H 4.987898 2.864176 3.752742 6.272063 5.568976 43 H 4.950324 5.421552 7.181489 5.813803 3.495962 44 H 6.467541 4.458241 4.880706 7.254566 7.021162 45 H 6.338583 6.920428 8.607293 6.861695 4.845990 46 H 4.582734 5.062617 6.147635 4.727500 3.726322 47 H 8.289242 8.742018 10.415484 8.629900 6.866075 48 H 7.054308 7.379656 8.513002 7.064436 6.144265 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630506 6.796654 0.000000 19 C 1.383863 2.783039 7.992247 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512030 4.146733 6.838829 4.231516 4.779825 22 C 6.655489 7.280573 1.367523 8.010899 8.550738 23 C 2.364916 2.384082 8.635231 1.385969 1.384973 24 C 7.900471 7.769713 1.475712 9.253993 9.142554 25 C 4.684223 4.172519 7.311532 5.295711 4.835359 26 C 9.124047 9.134247 2.510026 10.489325 10.501495 27 C 8.073600 7.529099 2.484007 9.380076 8.907229 28 C 10.313308 10.122984 3.780484 11.671282 11.503098 29 C 9.392370 8.694621 3.763632 10.680627 10.061101 30 C 10.434869 9.928081 4.269694 11.759599 11.305322 31 C 11.782596 11.147453 5.704862 13.092309 12.514231 32 H 2.751667 3.850955 4.310081 3.981713 4.821172 33 H 4.138222 4.472344 3.619488 5.461280 5.724317 34 H 2.923703 4.160184 4.698474 4.202707 5.157786 35 H 4.564596 3.834062 4.109974 5.586485 4.990243 36 H 3.376026 3.006305 5.356497 4.162968 3.855167 37 H 4.557562 4.631631 4.321686 5.525992 5.585401 38 H 3.997473 2.872514 4.912976 5.045496 4.186859 39 H 3.350781 1.082977 6.587293 3.865980 2.145394 40 H 2.151584 3.865424 8.647372 1.082440 3.409944 41 H 3.839248 2.163307 8.901988 3.399854 1.083114 42 H 3.413244 4.633327 7.090301 4.059827 5.146816 43 H 7.572764 8.317642 2.212349 8.917911 9.574967 44 H 5.568697 4.711559 8.037500 6.063707 5.265597 45 H 9.261988 9.535340 2.740332 10.627874 10.875429 46 H 7.296619 6.558276 2.673216 8.560933 7.928050 47 H 11.252686 11.158000 4.654811 12.618314 12.535831 48 H 9.717690 8.765330 4.630806 10.952101 10.099498 21 22 23 24 25 21 C 0.000000 22 C 6.887649 0.000000 23 C 4.793449 8.844208 0.000000 24 C 7.842722 2.537909 9.783351 0.000000 25 C 2.091263 7.715968 5.337623 8.015555 0.000000 26 C 8.968366 3.031605 11.090593 1.400527 9.218754 27 C 7.911593 3.763486 9.721507 1.400276 7.722613 28 C 9.998780 4.411698 12.189119 2.421696 10.037708 29 C 9.059336 4.946482 10.951844 2.422008 8.677808 30 C 10.040710 5.207965 12.127612 2.794166 9.793371 31 C 11.272685 6.619177 13.399303 4.229356 10.873923 32 H 4.832713 4.221128 4.846498 5.693969 5.970460 33 H 3.238991 3.841466 6.110580 4.617121 3.884517 34 H 2.644549 4.518950 5.146542 5.956993 4.136226 35 H 6.343374 4.880557 5.735445 4.918453 6.513517 36 H 6.019923 5.791789 4.337645 6.413271 6.495699 37 H 6.910561 4.657066 5.955719 5.393434 7.551913 38 H 3.704739 5.656185 5.087460 5.588554 3.184607 39 H 4.596127 7.261502 3.369173 7.389676 4.183241 40 H 4.721938 8.516117 2.161383 9.973635 6.026192 41 H 5.584331 9.420549 2.144243 9.811919 5.309282 42 H 1.080325 6.935347 4.875538 8.213320 3.150623 43 H 7.626649 1.079884 9.814450 2.942689 8.520534 44 H 3.135518 8.553095 5.900932 8.605668 1.080409 45 H 9.184062 2.744603 11.344267 2.162193 9.659220 46 H 7.221836 4.025477 8.807204 2.146568 6.913720 47 H 10.898918 5.074870 13.184654 3.404355 11.000242 48 H 9.326722 5.884775 11.093087 3.404982 8.707251 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803862 6.149262 8.073751 7.527729 8.391016 33 H 5.757260 4.827948 6.831854 6.066513 6.965137 34 H 7.023147 6.362232 8.230391 7.672302 8.517039 35 H 6.212292 4.762070 7.163626 5.942631 7.048640 36 H 7.669794 6.422883 8.738821 7.661549 8.736405 37 H 6.492540 5.654546 7.606958 6.901173 7.786357 38 H 6.948021 5.177621 7.789647 6.253930 7.489211 39 H 8.782712 6.971055 9.663697 8.043914 9.336452 40 H 11.150954 10.207284 12.381642 11.535092 12.558653 41 H 11.193662 9.449163 12.122509 10.524416 11.819330 42 H 9.270633 8.448207 10.383241 9.653571 10.557873 43 H 2.929502 4.299343 4.257940 5.300050 5.282928 44 H 9.812615 8.162191 10.524286 8.998279 10.153081 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797703 0.000000 33 H 8.279510 3.311492 0.000000 34 H 9.881337 2.593539 1.778255 0.000000 35 H 8.297984 3.058455 4.283624 4.731036 0.000000 36 H 10.024095 2.492617 4.743881 4.530632 1.775885 37 H 9.105252 2.474387 4.898080 4.856641 1.774421 38 H 8.656206 4.034877 2.572567 3.479094 3.481421 39 H 10.486857 4.306823 4.508512 4.617306 3.519990 40 H 13.918075 4.511804 6.141406 4.678096 6.462045 41 H 12.964683 5.797147 6.571473 6.157611 5.546156 42 H 11.838092 4.756410 3.632106 2.540627 6.742255 43 H 6.622850 5.156466 4.671836 5.293195 5.938662 44 H 11.138456 6.907504 4.774780 5.187891 7.120395 45 H 4.583638 6.828266 6.011958 7.076044 6.644598 46 H 4.597384 5.589703 4.282960 5.827275 3.960434 47 H 2.675786 8.947620 7.746431 9.088414 8.163724 48 H 2.675809 8.059880 6.517273 8.175378 6.187911 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979988 4.815648 0.000000 39 H 3.152220 4.691216 2.393732 0.000000 40 H 4.970857 6.179637 6.022951 4.948342 0.000000 41 H 4.520057 6.286703 4.733833 2.493972 4.298048 42 H 6.245996 7.042918 4.522098 5.254187 4.318614 43 H 6.830379 5.623690 6.644667 8.319335 9.355851 44 H 7.183413 8.308058 3.708461 4.557864 6.825104 45 H 7.949748 6.655247 7.499986 9.294442 11.201739 46 H 5.631332 5.100029 4.219062 5.944184 9.440444 47 H 9.706777 8.492946 8.835914 10.724541 13.291417 48 H 7.931926 7.348849 6.309323 8.009172 11.863848 41 42 43 44 45 41 H 0.000000 42 H 6.042036 0.000000 43 H 10.463751 7.606381 0.000000 44 H 5.539892 4.166540 9.360646 0.000000 45 H 11.637185 9.364425 2.295302 10.334807 0.000000 46 H 8.426019 7.827699 4.765951 7.323227 4.294905 47 H 13.175535 11.236779 4.714733 11.497071 2.454855 48 H 10.459977 10.014532 6.315983 8.904513 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off 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 0.0627192 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9412069513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8990896679 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.89D-15 for 2647. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2801 2462. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2900 1143. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000550 -0.000003468 -0.000002284 2 9 0.000000379 -0.000002260 -0.000000368 3 9 -0.000000332 0.000001969 0.000000441 4 8 -0.000000259 0.000001641 0.000000628 5 7 0.000000219 -0.000000859 0.000003210 6 7 0.000000014 -0.000000332 -0.000001611 7 7 -0.000000019 0.000000547 0.000004131 8 7 0.000000252 -0.000000767 0.000005669 9 7 -0.000000299 0.000001901 -0.000000593 10 6 -0.000000008 0.000000171 0.000000179 11 6 0.000000017 -0.000000330 -0.000001732 12 6 0.000000280 -0.000001334 0.000001500 13 6 -0.000000128 0.000000663 0.000000257 14 6 -0.000000253 0.000001149 -0.000003074 15 6 0.000000180 -0.000001265 -0.000001852 16 6 0.000000099 -0.000000549 -0.000000075 17 6 -0.000000408 0.000002389 0.000000601 18 6 0.000000207 -0.000001522 -0.000001806 19 6 0.000000032 -0.000000170 0.000000043 20 6 -0.000000474 0.000002846 0.000000657 21 6 0.000000362 -0.000001618 0.000004143 22 6 0.000000521 -0.000003244 -0.000002142 23 6 -0.000000274 0.000001576 0.000000388 24 6 0.000000146 -0.000000778 -0.000001512 25 6 0.000000020 0.000000611 0.000005556 26 6 0.000000254 -0.000001760 -0.000002021 27 6 -0.000000181 0.000000915 -0.000000817 28 6 0.000000139 -0.000001124 -0.000001732 29 6 -0.000000338 0.000001630 -0.000000574 30 6 -0.000000181 0.000000583 -0.000001007 31 6 -0.000000209 0.000001377 -0.000000775 32 1 0.000000202 -0.000001400 -0.000002160 33 1 0.000000273 -0.000001464 0.000001611 34 1 0.000000461 -0.000002557 0.000001074 35 1 -0.000000440 0.000002151 -0.000002701 36 1 -0.000000365 0.000001731 -0.000003032 37 1 -0.000000214 0.000000695 -0.000004410 38 1 -0.000000273 0.000001803 0.000001892 39 1 -0.000000565 0.000003364 0.000000788 40 1 0.000000201 -0.000001165 -0.000000187 41 1 -0.000000708 0.000004183 0.000000934 42 1 0.000000576 -0.000002835 0.000003728 43 1 0.000000718 -0.000004358 -0.000002305 44 1 -0.000000147 0.000001618 0.000006537 45 1 0.000000484 -0.000003091 -0.000002618 46 1 -0.000000296 0.000001672 -0.000000437 47 1 0.000000289 -0.000001865 -0.000002153 48 1 -0.000000503 0.000002931 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006537 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000062 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 123 124 125 127 197 Trust test= 0.00D+00 RLast= 1.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00286 0.00347 0.00488 0.00505 0.00574 Eigenvalues --- 0.00816 0.00999 0.01205 0.01504 0.01510 Eigenvalues --- 0.01717 0.01858 0.01934 0.02082 0.02102 Eigenvalues --- 0.02151 0.02166 0.02181 0.02196 0.02206 Eigenvalues --- 0.02213 0.02220 0.02230 0.02247 0.02254 Eigenvalues --- 0.02266 0.02279 0.02287 0.02321 0.02478 Eigenvalues --- 0.02515 0.02627 0.02809 0.03688 0.03982 Eigenvalues --- 0.05028 0.05173 0.05303 0.05517 0.05621 Eigenvalues --- 0.05700 0.05997 0.06404 0.06540 0.06957 Eigenvalues --- 0.08160 0.08411 0.08432 0.09332 0.12301 Eigenvalues --- 0.14645 0.15144 0.15517 0.15903 0.15975 Eigenvalues --- 0.15990 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16043 0.16110 0.16168 0.16479 0.16736 Eigenvalues --- 0.17317 0.19560 0.21590 0.22103 0.22219 Eigenvalues --- 0.22870 0.23164 0.23277 0.24068 0.24095 Eigenvalues --- 0.24663 0.24845 0.24925 0.25004 0.25090 Eigenvalues --- 0.25606 0.25888 0.26381 0.26985 0.27859 Eigenvalues --- 0.28788 0.29532 0.30094 0.31570 0.31849 Eigenvalues --- 0.32722 0.33304 0.33733 0.34508 0.34525 Eigenvalues --- 0.34599 0.34703 0.34881 0.35016 0.35229 Eigenvalues --- 0.35485 0.35492 0.35579 0.35618 0.35672 Eigenvalues --- 0.35753 0.35800 0.36064 0.36075 0.36582 Eigenvalues --- 0.37119 0.40689 0.41714 0.42346 0.42694 Eigenvalues --- 0.42987 0.43732 0.44340 0.46090 0.46624 Eigenvalues --- 0.46747 0.46976 0.47642 0.47879 0.48023 Eigenvalues --- 0.48352 0.49296 0.50046 0.50548 0.52255 Eigenvalues --- 0.52561 0.53717 0.55711 0.56549 0.61367 Eigenvalues --- 0.63929 0.66756 1.32580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.04026215D-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= 2.86298522D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004361 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 3.29769 0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 -0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 -0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91076 A14 1.92110 0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 -0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96069 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 -0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 0.00000 0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 -0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 -0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 -0.00000 0.00000 -0.00000 -0.00000 1.91847 A33 1.90018 -0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 -0.00000 0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18401 -0.00000 0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A44 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A45 2.00376 -0.00000 0.00000 0.00000 0.00000 2.00376 A46 2.07385 -0.00000 0.00000 0.00000 0.00000 2.07385 A47 2.20548 0.00000 0.00000 -0.00000 -0.00000 2.20548 A48 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 A49 2.11168 -0.00000 0.00000 -0.00000 -0.00000 2.11168 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06630 -0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A53 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A54 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21416 -0.00000 0.00000 0.00000 0.00000 2.21416 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A59 2.25126 0.00000 0.00000 -0.00000 -0.00000 2.25126 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08399 -0.00000 0.00000 -0.00000 -0.00000 2.08399 A62 2.13095 -0.00000 0.00000 -0.00000 -0.00000 2.13095 A63 2.12093 0.00000 0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 -0.00000 0.00000 -0.00000 -0.00000 2.08475 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00264 -0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12366 -0.00000 0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 0.00000 0.00000 -0.00000 -0.00000 2.15687 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 -0.00000 0.00000 0.00000 0.00000 2.07771 A74 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A75 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A76 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A77 2.09560 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0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 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 0.000044 0.000004 NO Predicted change in Energy=-3.357597D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763099 -1.701403 2.596215 2 9 0 -3.549699 -0.999425 1.766633 3 9 0 -6.991864 -0.956927 -1.398888 4 8 0 -0.814835 0.236353 -1.265759 5 7 0 -2.119077 2.019106 0.700589 6 7 0 1.555740 -1.052714 0.249916 7 7 0 -1.848889 2.725719 -0.421707 8 7 0 -3.658674 3.572115 0.623479 9 7 0 8.633030 0.990562 -1.670381 10 6 0 -1.514120 -0.222418 -0.134664 11 6 0 -0.878723 -1.580917 0.288767 12 6 0 -1.367059 0.817504 1.003898 13 6 0 -2.998752 -0.433051 -0.467699 14 6 0 -0.818884 -2.561888 -0.886635 15 6 0 0.489465 -1.408466 0.897817 16 6 0 -3.943046 -0.805911 0.487395 17 6 0 -3.470897 -0.247739 -1.767059 18 6 0 2.658969 -0.984275 1.074910 19 6 0 -5.286146 -0.988228 0.208252 20 6 0 -4.810059 -0.420059 -2.100282 21 6 0 -3.203657 2.529747 1.300474 22 6 0 2.417504 -1.300406 2.383297 23 6 0 -5.695407 -0.787398 -1.100596 24 6 0 3.954009 -0.573944 0.498519 25 6 0 -2.799233 3.644538 -0.422041 26 6 0 5.152203 -0.726490 1.207418 27 6 0 3.990407 -0.016978 -0.785707 28 6 0 6.357614 -0.323740 0.655652 29 6 0 5.190426 0.387275 -1.349033 30 6 0 6.379650 0.236271 -0.627168 31 6 0 7.625837 0.653145 -1.204236 32 1 0 -1.530253 -1.997704 1.061593 33 1 0 -0.312891 1.081577 1.107278 34 1 0 -1.734999 0.429388 1.952528 35 1 0 -0.160197 -2.178860 -1.666827 36 1 0 -1.815009 -2.714652 -1.308648 37 1 0 -0.436353 -3.527117 -0.546778 38 1 0 -1.012618 1.183179 -1.366218 39 1 0 -2.758060 0.032912 -2.532525 40 1 0 -5.983064 -1.274520 0.985439 41 1 0 -5.163966 -0.273771 -3.113439 42 1 0 -3.612970 2.120631 2.212718 43 1 0 3.102407 -1.307213 3.218169 44 1 0 -2.866908 4.390500 -1.200658 45 1 0 5.152732 -1.174137 2.194960 46 1 0 3.064105 0.097107 -1.336015 47 1 0 7.280637 -0.446641 1.210538 48 1 0 5.210073 0.820177 -2.342718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447607 0.000000 3 F 8.755258 4.676626 0.000000 4 O 4.599959 4.266383 6.292640 0.000000 5 N 5.073709 3.506373 6.083472 2.957326 0.000000 6 N 2.560116 5.326235 8.705703 3.094931 4.810766 7 N 5.960683 4.643090 6.400544 2.824648 1.353460 8 N 7.159173 4.713560 5.975981 4.773254 2.188183 9 N 9.348066 12.813742 15.748134 9.486554 11.058354 10 C 3.851081 2.891756 5.669519 1.406714 2.467397 11 C 2.834504 3.107465 6.372444 2.392300 3.829914 12 C 3.663050 2.940563 6.368707 2.407079 1.449612 13 C 5.014759 2.369929 4.133583 2.419606 2.855136 14 C 3.920887 4.115638 6.398748 2.823810 5.019491 15 C 1.745062 4.151747 7.838943 3.014580 4.311802 16 C 5.234198 1.352264 3.588337 3.734376 3.369426 17 C 6.251242 3.613616 3.610499 2.745963 3.613211 18 C 2.534357 6.247101 9.962881 4.363024 5.655983 19 C 6.542504 2.333222 2.343790 4.864661 4.395086 20 C 7.399934 4.108187 2.353817 4.133899 4.586479 21 C 5.942787 3.576604 5.813258 4.189472 1.340496 22 C 1.715573 6.006528 10.146877 5.111287 5.867813 23 C 7.497607 3.587481 1.341089 4.989521 4.889874 24 C 3.981632 7.621993 11.115708 5.148897 6.606597 25 C 7.097828 5.188437 6.301259 4.033041 2.089244 26 C 4.705682 8.724122 12.422733 6.530637 7.788882 27 C 4.968924 8.020776 11.039465 4.835802 6.609124 28 C 6.079666 9.992281 13.521487 7.446445 8.794614 29 C 6.287192 9.381903 12.256327 6.007735 7.764835 30 C 6.759470 10.288305 13.446809 7.222771 8.784635 31 C 8.190513 11.681167 14.707393 8.451181 10.022852 32 H 2.775306 2.360467 6.079998 3.304452 4.075757 33 H 3.334616 3.904132 7.419235 2.568590 2.075251 34 H 3.345907 2.317153 6.386586 3.352810 2.059629 35 H 4.387934 4.966733 6.945256 2.534297 5.202383 36 H 4.787616 3.925367 5.467867 3.116186 5.151500 37 H 3.827575 4.629690 7.092721 3.850181 5.928581 38 H 5.212951 4.584244 6.350787 0.972465 2.488919 39 H 6.458358 4.491678 4.493329 2.328564 3.847895 40 H 6.948924 2.570448 2.608363 5.836198 5.085224 41 H 8.352747 5.191101 2.597613 4.752798 5.392165 42 H 5.822800 3.152419 5.825117 4.845603 2.128041 43 H 2.452463 6.815586 11.105594 6.150853 6.683300 44 H 8.043910 6.190501 6.756444 4.633808 3.130096 45 H 4.439357 8.714717 12.667049 7.041158 8.081408 46 H 4.898132 7.387233 10.111254 3.882075 5.891283 47 H 6.780327 10.858683 14.518051 8.493245 9.731114 48 H 7.108235 9.845371 12.366737 6.148188 8.025932 6 7 8 9 10 6 N 0.000000 7 N 5.130218 0.000000 8 N 6.979880 2.254800 0.000000 9 N 7.612525 10.697690 12.767623 0.000000 10 C 3.203332 2.980936 4.424068 10.334137 0.000000 11 C 2.491409 4.471365 5.864632 10.046103 1.558378 12 C 3.550910 2.430184 3.603346 10.352946 1.548996 13 C 4.652134 3.361865 4.203276 11.780130 1.536037 14 C 3.034501 5.407019 6.926099 10.127825 2.553807 15 C 1.297412 4.929557 6.487566 8.869534 2.546975 16 C 5.509443 4.205279 4.389362 12.885690 2.574317 17 C 5.475697 3.644495 4.510124 12.167489 2.548398 18 C 1.379280 6.026998 7.802378 6.864839 4.411141 19 C 6.842317 5.099509 4.859815 14.184087 3.864226 20 C 6.815210 4.634875 4.968100 13.523731 3.842647 21 C 6.048930 2.199934 1.323592 12.300496 3.533917 22 C 2.314152 6.502295 7.984884 7.766183 4.791644 23 C 7.380610 5.253436 5.111367 14.449563 4.328440 24 C 2.458194 6.738562 8.669393 5.389345 5.515879 25 C 6.440613 1.321886 1.355359 11.802482 4.085028 26 C 3.736010 7.974151 9.820924 4.831786 6.818733 27 C 2.841279 6.461599 8.565970 4.832362 5.546700 28 C 4.873809 8.820804 10.747314 3.509322 7.911956 29 C 4.223878 7.475307 9.609401 3.509806 6.840859 30 C 5.069602 8.599327 10.651758 2.595181 7.922409 31 C 6.470749 9.730280 11.798353 1.159990 9.243885 32 H 3.327940 4.961092 5.978713 10.940098 2.140778 33 H 2.963453 2.720347 4.198941 9.367666 2.164665 34 H 3.990549 3.305012 3.917095 10.997109 2.197728 35 H 2.808300 5.334501 7.110454 9.346983 2.829893 36 H 4.068551 5.512300 6.830495 11.091482 2.771282 37 H 3.275031 6.411620 7.883652 10.194391 3.500351 38 H 3.769293 1.992707 4.082588 9.652364 1.934924 39 H 5.246851 3.540249 4.826741 11.463739 2.713360 40 H 7.577847 5.922278 5.387362 15.027114 4.725781 41 H 7.554692 5.218439 5.569677 13.929754 4.711382 42 H 6.374816 3.227741 2.152806 12.896513 3.924953 43 H 3.356706 7.350413 8.732267 7.730814 5.807804 44 H 7.161883 2.101101 2.150378 12.001200 4.923961 45 H 4.091000 8.430807 10.131009 5.633760 7.125996 46 H 2.472333 5.646510 7.817357 5.650043 4.743994 47 H 5.836486 9.801854 11.668915 3.492021 8.899865 48 H 4.856297 7.559783 9.748137 3.492520 7.153829 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526729 2.528223 0.000000 14 C 1.532141 3.910870 3.075593 0.000000 15 C 1.507521 2.900496 3.870882 2.495282 0.000000 16 C 3.167044 3.088359 1.393887 3.838203 4.492068 17 C 3.566953 3.638555 1.394847 3.628168 4.912568 18 C 3.672774 4.411389 5.890101 4.293249 2.217667 19 C 4.447825 4.387820 2.448940 4.861236 5.831791 20 C 4.744529 4.798099 2.438510 4.689333 6.168509 21 C 4.829744 2.528403 3.456385 6.032854 5.413945 22 C 3.915464 4.550956 6.181934 4.770535 2.436321 23 C 5.075475 5.073382 2.792502 5.193752 6.529320 24 C 4.940980 5.523160 7.020991 5.352671 3.585935 25 C 5.612396 3.475133 4.082723 6.531259 6.171743 26 C 6.160034 6.702694 8.326475 6.588446 4.722506 27 C 5.225785 5.709771 7.008751 5.442062 4.126390 28 C 7.353887 7.816283 9.424194 7.673987 5.972474 29 C 6.587164 6.980114 8.277217 6.709932 5.511085 30 C 7.538242 7.937866 9.403608 7.727608 6.302779 31 C 8.918948 9.261482 10.705335 9.041606 7.719889 32 H 1.093373 2.820524 2.635026 2.149406 2.110281 33 H 2.842358 1.091646 3.462441 4.184084 2.624493 34 H 2.746386 1.088996 2.863280 4.224671 3.072192 35 H 2.167524 4.191358 3.541630 1.090540 2.755534 36 H 2.171110 4.245545 2.704467 1.092564 3.447493 37 H 2.163683 4.706012 4.018132 1.092475 2.726294 38 H 3.224457 2.424211 2.713717 3.780616 3.754828 39 H 3.754469 3.880304 2.130390 3.633503 4.938749 40 H 5.160768 5.067979 3.424295 5.641873 6.474507 41 H 5.625562 5.706124 3.422494 5.392019 7.024172 42 H 4.987901 2.864176 3.752759 6.272073 5.568974 43 H 4.950324 5.421581 7.181498 5.813790 3.495962 44 H 6.467541 4.458242 4.880703 7.254565 7.021172 45 H 6.338571 6.920472 8.607302 6.861653 4.845982 46 H 4.582747 5.062547 6.147623 4.727558 3.726329 47 H 8.289234 8.742048 10.415493 8.629870 6.866071 48 H 7.054318 7.379601 8.512995 7.064479 6.144271 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630505 6.796656 0.000000 19 C 1.383863 2.783039 7.992244 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512037 4.146759 6.838831 4.231531 4.779856 22 C 6.655492 7.280579 1.367523 8.010899 8.550741 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900469 7.769716 1.475712 9.253991 9.142557 25 C 4.684216 4.172532 7.311549 5.295708 4.835376 26 C 9.124050 9.134253 2.510025 10.489326 10.501497 27 C 8.073592 7.529102 2.484007 9.380071 8.907233 28 C 10.313311 10.122990 3.780484 11.671283 11.503102 29 C 9.392363 8.694625 3.763632 10.680623 10.061107 30 C 10.434868 9.928087 4.269693 11.759598 11.305328 31 C 11.782594 11.147461 5.704861 13.092309 12.514240 32 H 2.751662 3.850942 4.310081 3.981704 4.821156 33 H 4.138223 4.472348 3.619495 5.461282 5.724323 34 H 2.923704 4.160189 4.698469 4.202710 5.157792 35 H 4.564604 3.834059 4.109970 5.586491 4.990239 36 H 3.376034 3.006288 5.356494 4.162970 3.855148 37 H 4.557563 4.631616 4.321682 5.525986 5.585382 38 H 3.997470 2.872514 4.912995 5.045494 4.186858 39 H 3.350781 1.082977 6.587296 3.865981 2.145394 40 H 2.151584 3.865424 8.647368 1.082440 3.409944 41 H 3.839248 2.163307 8.901988 3.399854 1.083114 42 H 3.413259 4.633357 7.090294 4.059853 5.146854 43 H 7.572770 8.317651 2.212348 8.917913 9.574972 44 H 5.568688 4.711568 8.037521 6.063700 5.265609 45 H 9.261995 9.535344 2.740330 10.627876 10.875428 46 H 7.296604 6.558275 2.673216 8.560924 7.928053 47 H 11.252692 11.158008 4.654811 12.618318 12.535836 48 H 9.717679 8.765334 4.630806 10.952096 10.099506 21 22 23 24 25 21 C 0.000000 22 C 6.887672 0.000000 23 C 4.793475 8.844208 0.000000 24 C 7.842717 2.537908 9.783351 0.000000 25 C 2.091262 7.716005 5.337632 8.015566 0.000000 26 C 8.968396 3.031607 11.090594 1.400527 9.218805 27 C 7.911543 3.763482 9.721507 1.400276 7.722575 28 C 9.998803 4.411700 12.189121 2.421695 10.037753 29 C 9.059288 4.946478 10.951846 2.422008 8.677772 30 C 10.040698 5.207963 12.127615 2.794165 9.793379 31 C 11.272673 6.619176 13.399308 4.229356 10.873930 32 H 4.832717 4.221127 4.846484 5.693968 5.970459 33 H 3.238988 3.841500 6.110585 4.617118 3.884519 34 H 2.644548 4.518964 5.146548 5.956982 4.136226 35 H 6.343382 4.880546 5.735445 4.918452 6.513522 36 H 6.019931 5.791780 4.337635 6.413271 6.495696 37 H 6.910565 4.657047 5.955705 5.393437 7.551914 38 H 3.704746 5.656217 5.087459 5.588570 3.184612 39 H 4.596153 7.261509 3.369174 7.389681 4.183262 40 H 4.721948 8.516115 2.161383 9.973631 6.026185 41 H 5.584367 9.420551 2.144243 9.811922 5.309306 42 H 1.080325 6.935360 4.875575 8.213306 3.150622 43 H 7.626680 1.079884 9.814452 2.942686 8.520582 44 H 3.135517 8.553137 5.900936 8.605686 1.080409 45 H 9.184121 2.744610 11.344266 2.162193 9.659300 46 H 7.221748 4.025471 8.807203 2.146568 6.913635 47 H 10.898963 5.074873 13.184657 3.404355 11.000311 48 H 9.326646 5.884771 11.093090 3.404982 8.707181 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803857 6.149267 8.073747 7.527734 8.391015 33 H 5.757290 4.827897 6.831875 6.066467 6.965124 34 H 7.023161 6.362190 8.230399 7.672262 8.517022 35 H 6.212266 4.762103 7.163605 5.942660 7.048642 36 H 7.669772 6.422910 8.738804 7.661573 8.736407 37 H 6.492509 5.654589 7.606934 6.901212 7.786364 38 H 6.948054 5.177609 7.789677 6.253920 7.489223 39 H 8.782718 6.971060 9.663705 8.043921 9.336461 40 H 11.150954 10.207277 12.381642 11.535085 12.558650 41 H 11.193663 9.449171 12.122514 10.524426 11.819339 42 H 9.270652 8.448152 10.383253 9.653517 10.557852 43 H 2.929509 4.299334 4.257944 5.300042 5.282924 44 H 9.812673 8.162158 10.524341 8.998248 10.153096 45 H 1.084263 3.402115 2.131756 3.872895 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797703 0.000000 33 H 8.279496 3.311499 0.000000 34 H 9.881321 2.593542 1.778255 0.000000 35 H 8.297986 3.058455 4.283622 4.731034 0.000000 36 H 10.024098 2.492618 4.743881 4.530635 1.775885 37 H 9.105260 2.474385 4.898082 4.856639 1.774421 38 H 8.656217 4.034876 2.572572 3.479096 3.481421 39 H 10.486867 4.306808 4.508516 4.617310 3.519980 40 H 13.918073 4.511797 6.141408 4.678099 6.462052 41 H 12.964695 5.797129 6.571480 6.157618 5.546148 42 H 11.838070 4.756415 3.632101 2.540626 6.742265 43 H 6.622846 5.156466 4.671877 5.293215 5.938648 44 H 11.138472 6.907502 4.774782 5.187891 7.120400 45 H 4.583639 6.828255 6.012015 7.076080 6.644552 46 H 4.597385 5.589713 4.282869 5.827206 3.960503 47 H 2.675785 8.947613 7.746469 9.088437 8.163690 48 H 2.675810 8.059887 6.517203 8.175322 6.187960 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979978 4.815647 0.000000 39 H 3.152194 4.691196 2.393733 0.000000 40 H 4.970865 6.179634 6.022948 4.948343 0.000000 41 H 4.520031 6.286679 4.733833 2.493972 4.298048 42 H 6.246011 7.042924 4.522105 5.254216 4.318635 43 H 6.830369 5.623667 6.644704 8.319345 9.355850 44 H 7.183407 8.308058 3.708465 4.557883 6.825093 45 H 7.949708 6.655187 7.500031 9.294445 11.201739 46 H 5.631384 5.100109 4.219021 5.944188 9.440433 47 H 9.706748 8.492905 8.835953 10.724549 13.291419 48 H 7.931966 7.348911 6.309295 8.009180 11.863840 41 42 43 44 45 41 H 0.000000 42 H 6.042078 0.000000 43 H 10.463756 7.606401 0.000000 44 H 5.539913 4.166540 9.360699 0.000000 45 H 11.637182 9.364473 2.295321 10.334894 0.000000 46 H 8.426028 7.827611 4.765939 7.323146 4.294904 47 H 13.175539 11.236812 4.714740 11.497151 2.454856 48 H 10.459992 10.014453 6.315972 8.904445 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833759 0.0627193 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9402513376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8981340881 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 4.44D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 814 242. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003600 -0.000002364 2 9 0.000000399 -0.000002207 -0.000000464 3 9 -0.000000388 0.000002024 0.000000473 4 8 -0.000000314 0.000001916 0.000000541 5 7 0.000000338 -0.000001050 0.000003665 6 7 -0.000000239 -0.000000715 -0.000001410 7 7 -0.000000165 0.000000645 0.000004044 8 7 0.000000270 -0.000000467 0.000005517 9 7 -0.000001084 0.000001724 -0.000000191 10 6 -0.000000208 0.000000314 0.000000132 11 6 0.000000103 -0.000000854 -0.000001825 12 6 0.000000067 -0.000001260 0.000001373 13 6 -0.000000050 0.000000782 0.000000273 14 6 -0.000000337 0.000001173 -0.000002855 15 6 0.000000591 -0.000000759 -0.000002071 16 6 0.000000149 -0.000000580 0.000000020 17 6 -0.000000333 0.000002391 0.000000488 18 6 0.000000201 -0.000001528 -0.000001920 19 6 -0.000000016 -0.000000132 -0.000000126 20 6 -0.000000538 0.000002864 0.000000647 21 6 0.000000414 -0.000002235 0.000004313 22 6 0.000000485 -0.000003133 -0.000001946 23 6 -0.000000176 0.000001529 0.000000505 24 6 0.000000025 -0.000000770 -0.000001657 25 6 0.000000127 0.000000694 0.000005272 26 6 0.000000329 -0.000001900 -0.000001972 27 6 -0.000000198 0.000000934 -0.000000692 28 6 0.000000197 -0.000001006 -0.000001794 29 6 -0.000000242 0.000001541 -0.000000554 30 6 -0.000000062 0.000000664 -0.000001048 31 6 0.000000443 0.000001521 -0.000001106 32 1 0.000000187 -0.000001348 -0.000002095 33 1 0.000000352 -0.000001596 0.000001555 34 1 0.000000473 -0.000002490 0.000001163 35 1 -0.000000384 0.000002202 -0.000002762 36 1 -0.000000377 0.000001741 -0.000003024 37 1 -0.000000203 0.000000725 -0.000004425 38 1 -0.000000251 0.000001624 0.000001967 39 1 -0.000000639 0.000003374 0.000000821 40 1 0.000000189 -0.000001153 -0.000000198 41 1 -0.000000712 0.000004212 0.000000956 42 1 0.000000576 -0.000002852 0.000003747 43 1 0.000000697 -0.000004303 -0.000002309 44 1 -0.000000151 0.000001669 0.000006506 45 1 0.000000458 -0.000003028 -0.000002608 46 1 -0.000000318 0.000001606 -0.000000468 47 1 0.000000237 -0.000001786 -0.000002111 48 1 -0.000000520 0.000002885 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006506 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 0.000000844 RMS 0.000000109 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 123 124 125 127 198 DE= -3.41D-11 DEPred=-3.36D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00295 0.00359 0.00485 0.00505 0.00569 Eigenvalues --- 0.00813 0.00994 0.01203 0.01496 0.01508 Eigenvalues --- 0.01718 0.01856 0.01924 0.02081 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02229 0.02246 0.02254 Eigenvalues --- 0.02266 0.02279 0.02287 0.02322 0.02479 Eigenvalues --- 0.02516 0.02612 0.02794 0.03684 0.03973 Eigenvalues --- 0.05020 0.05170 0.05314 0.05518 0.05620 Eigenvalues --- 0.05700 0.05995 0.06396 0.06540 0.06950 Eigenvalues --- 0.08158 0.08393 0.08432 0.09331 0.12296 Eigenvalues --- 0.14644 0.15146 0.15510 0.15903 0.15977 Eigenvalues --- 0.15990 0.16001 0.16006 0.16009 0.16013 Eigenvalues --- 0.16041 0.16110 0.16173 0.16476 0.16755 Eigenvalues --- 0.17327 0.19560 0.21640 0.22113 0.22218 Eigenvalues --- 0.22870 0.23160 0.23279 0.24074 0.24093 Eigenvalues --- 0.24650 0.24834 0.24914 0.25007 0.25099 Eigenvalues --- 0.25620 0.25887 0.26382 0.26985 0.27860 Eigenvalues --- 0.28788 0.29532 0.30081 0.31573 0.31846 Eigenvalues --- 0.32722 0.33297 0.33732 0.34508 0.34525 Eigenvalues --- 0.34599 0.34704 0.34882 0.35019 0.35229 Eigenvalues --- 0.35484 0.35492 0.35579 0.35618 0.35672 Eigenvalues --- 0.35753 0.35800 0.36065 0.36075 0.36576 Eigenvalues --- 0.37137 0.40688 0.41705 0.42334 0.42694 Eigenvalues --- 0.42984 0.43739 0.44341 0.46090 0.46634 Eigenvalues --- 0.46752 0.46977 0.47641 0.47880 0.48026 Eigenvalues --- 0.48362 0.49298 0.50052 0.50565 0.52258 Eigenvalues --- 0.52567 0.53724 0.55706 0.56553 0.61388 Eigenvalues --- 0.63936 0.67033 1.32735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.15563060D-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= 2.94644783D-03 Quartic linear search produced a step of -0.18246. Iteration 1 RMS(Cart)= 0.00001586 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 -0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 -0.00000 0.00000 0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 -0.00000 0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 -0.00000 0.00000 0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 -0.00000 -0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 -0.00000 0.00000 0.00000 1.56198 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.022665D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763095 -1.701415 2.596212 2 9 0 -3.549695 -0.999422 1.766635 3 9 0 -6.991872 -0.956897 -1.398872 4 8 0 -0.814835 0.236337 -1.265766 5 7 0 -2.119060 2.019097 0.700583 6 7 0 1.555738 -1.052730 0.249913 7 7 0 -1.848869 2.725708 -0.421714 8 7 0 -3.658648 3.572115 0.623472 9 7 0 8.633016 0.990604 -1.670367 10 6 0 -1.514118 -0.222430 -0.134669 11 6 0 -0.878725 -1.580932 0.288762 12 6 0 -1.367048 0.817492 1.003892 13 6 0 -2.998752 -0.433055 -0.467699 14 6 0 -0.818891 -2.561902 -0.886640 15 6 0 0.489463 -1.408482 0.897813 16 6 0 -3.943046 -0.805906 0.487399 17 6 0 -3.470901 -0.247739 -1.767057 18 6 0 2.658965 -0.984284 1.074908 19 6 0 -5.286148 -0.988212 0.208261 20 6 0 -4.810066 -0.420048 -2.100275 21 6 0 -3.203636 2.529744 1.300468 22 6 0 2.417499 -1.300411 2.383295 23 6 0 -5.695412 -0.787379 -1.100585 24 6 0 3.954003 -0.573947 0.498519 25 6 0 -2.799208 3.644532 -0.422049 26 6 0 5.152196 -0.726482 1.207421 27 6 0 3.990401 -0.016981 -0.785707 28 6 0 6.357605 -0.323721 0.655659 29 6 0 5.190418 0.387281 -1.349031 30 6 0 6.379641 0.236290 -0.627162 31 6 0 7.625826 0.653176 -1.204226 32 1 0 -1.530257 -1.997716 1.061590 33 1 0 -0.312878 1.081558 1.107269 34 1 0 -1.734989 0.429379 1.952523 35 1 0 -0.160202 -2.178876 -1.666831 36 1 0 -1.815016 -2.714663 -1.308652 37 1 0 -0.436363 -3.527133 -0.546783 38 1 0 -1.012613 1.183163 -1.366225 39 1 0 -2.758065 0.032907 -2.532526 40 1 0 -5.983065 -1.274498 0.985451 41 1 0 -5.163976 -0.273757 -3.113430 42 1 0 -3.612951 2.120633 2.212713 43 1 0 3.102400 -1.307212 3.218169 44 1 0 -2.866879 4.390494 -1.200667 45 1 0 5.152726 -1.174127 2.194963 46 1 0 3.064099 0.097096 -1.336018 47 1 0 7.280628 -0.446612 1.210548 48 1 0 5.210064 0.820183 -2.342715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447600 0.000000 3 F 8.755256 4.676626 0.000000 4 O 4.599958 4.266383 6.292640 0.000000 5 N 5.073700 3.506372 6.083466 2.957324 0.000000 6 N 2.560116 5.326231 8.705706 3.094930 4.810755 7 N 5.960675 4.643090 6.400539 2.824645 1.353460 8 N 7.159164 4.713560 5.975969 4.773250 2.188183 9 N 9.348065 12.813728 15.748130 9.486543 11.058315 10 C 3.851078 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107466 6.372448 2.392301 3.829913 12 C 3.663042 2.940562 6.368703 2.407079 1.449612 13 C 5.014756 2.369929 4.133582 2.419605 2.855134 14 C 3.920889 4.115642 6.398760 2.823808 5.019489 15 C 1.745062 4.151744 7.838945 3.014580 4.311797 16 C 5.234194 1.352264 3.588337 3.734376 3.369424 17 C 6.251241 3.613616 3.610499 2.745962 3.613208 18 C 2.534357 6.247093 9.962881 4.363021 5.655965 19 C 6.542500 2.333222 2.343790 4.864661 4.395082 20 C 7.399933 4.108187 2.353817 4.133898 4.586475 21 C 5.942778 3.576603 5.813247 4.189469 1.340496 22 C 1.715573 6.006519 10.146874 5.111284 5.867795 23 C 7.497605 3.587481 1.341089 4.989520 4.889869 24 C 3.981632 7.621984 11.115707 5.148891 6.606573 25 C 7.097820 5.188438 6.301251 4.033037 2.089245 26 C 4.705682 8.724112 12.422732 6.530631 7.788854 27 C 4.968923 8.020766 11.039462 4.835795 6.609098 28 C 6.079666 9.992269 13.521485 7.446438 8.794581 29 C 6.287192 9.381892 12.256324 6.007726 7.764805 30 C 6.759470 10.288293 13.446806 7.222763 8.784601 31 C 8.190513 11.681154 14.707390 8.451171 10.022815 32 H 2.775306 2.360468 6.080001 3.304452 4.075758 33 H 3.334607 3.904130 7.419232 2.568590 2.075251 34 H 3.345899 2.317151 6.386582 3.352810 2.059628 35 H 4.387936 4.966736 6.945268 2.534295 5.202380 36 H 4.787618 3.925373 5.467881 3.116183 5.151500 37 H 3.827579 4.629694 7.092734 3.850180 5.928581 38 H 5.212948 4.584242 6.350785 0.972465 2.488917 39 H 6.458358 4.491678 4.493329 2.328564 3.847893 40 H 6.948920 2.570448 2.608363 5.836198 5.085220 41 H 8.352747 5.191101 2.597613 4.752797 5.392160 42 H 5.822791 3.152416 5.825104 4.845601 2.128041 43 H 2.452463 6.815575 11.105590 6.150849 6.683279 44 H 8.043901 6.190502 6.756436 4.633805 3.130097 45 H 4.439358 8.714708 12.667049 7.041154 8.081382 46 H 4.898131 7.387224 10.111252 3.882068 5.891262 47 H 6.780327 10.858671 14.518049 8.493237 9.731080 48 H 7.108234 9.845360 12.366733 6.148178 8.025902 6 7 8 9 10 6 N 0.000000 7 N 5.130207 0.000000 8 N 6.979868 2.254800 0.000000 9 N 7.612526 10.697645 12.767572 0.000000 10 C 3.203329 2.980935 4.424066 10.334125 0.000000 11 C 2.491409 4.471364 5.864631 10.046104 1.558378 12 C 3.550900 2.430184 3.603346 10.352917 1.548996 13 C 4.652133 3.361864 4.203273 11.780120 1.536037 14 C 3.034504 5.407017 6.926098 10.127836 2.553807 15 C 1.297412 4.929551 6.487560 8.869533 2.546973 16 C 5.509441 4.205278 4.389359 12.885679 2.574316 17 C 5.475699 3.644492 4.510119 12.167483 2.548398 18 C 1.379280 6.026980 7.802359 6.864838 4.411136 19 C 6.842317 5.099506 4.859809 14.184079 3.864225 20 C 6.815213 4.634872 4.968091 13.523727 3.842647 21 C 6.048920 2.199934 1.323592 12.300453 3.533915 22 C 2.314152 6.502277 7.984864 7.766182 4.791638 23 C 7.380612 5.253432 5.111358 14.449558 4.328439 24 C 2.458194 6.738536 8.669366 5.389345 5.515872 25 C 6.440602 1.321886 1.355359 11.802430 4.085026 26 C 3.736011 7.974121 9.820892 4.831786 6.818726 27 C 2.841279 6.461571 8.565941 4.832362 5.546691 28 C 4.873809 8.820769 10.747275 3.509321 7.911947 29 C 4.223878 7.475273 9.609365 3.509806 6.840849 30 C 5.069603 8.599290 10.651717 2.595181 7.922399 31 C 6.470749 9.730239 11.798307 1.159990 9.243874 32 H 3.327940 4.961092 5.978713 10.940098 2.140779 33 H 2.963438 2.720347 4.198942 9.367633 2.164664 34 H 3.990541 3.305011 3.917095 10.997083 2.197729 35 H 2.808302 5.334497 7.110451 9.346994 2.829892 36 H 4.068553 5.512299 6.830495 11.091492 2.771281 37 H 3.275036 6.411618 7.883651 10.194411 3.500351 38 H 3.769289 1.992704 4.082584 9.652343 1.934924 39 H 5.246853 3.540246 4.826735 11.463735 2.713360 40 H 7.577846 5.922275 5.387356 15.027105 4.725781 41 H 7.554695 5.218435 5.569667 13.929753 4.711382 42 H 6.374807 3.227741 2.152807 12.896472 3.924952 43 H 3.356706 7.350392 8.732243 7.730812 5.807797 44 H 7.161872 2.101101 2.150378 12.001144 4.923960 45 H 4.091001 8.430780 10.130979 5.633760 7.125990 46 H 2.472332 5.646486 7.817333 5.650042 4.743986 47 H 5.836486 9.801817 11.668873 3.492021 8.899855 48 H 4.856297 7.559748 9.748100 3.492520 7.153819 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900490 3.870881 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838209 4.492067 17 C 3.566955 3.638554 1.394847 3.628174 4.912569 18 C 3.672774 4.411374 5.890098 4.293254 2.217667 19 C 4.447828 4.387818 2.448940 4.861245 5.831791 20 C 4.744532 4.798097 2.438510 4.689342 6.168511 21 C 4.829743 2.528403 3.456381 6.032853 5.413939 22 C 3.915464 4.550941 6.181929 4.770540 2.436321 23 C 5.075479 5.073379 2.792502 5.193762 6.529321 24 C 4.940980 5.523141 7.020985 5.352677 3.585935 25 C 5.612395 3.475133 4.082722 6.531258 6.171737 26 C 6.160036 6.702673 8.326469 6.588455 4.722507 27 C 5.225784 5.709752 7.008744 5.442067 4.126389 28 C 7.353888 7.816259 9.424187 7.673997 5.972474 29 C 6.587164 6.980092 8.277209 6.709939 5.511084 30 C 7.538242 7.937841 9.403601 7.727617 6.302779 31 C 8.918948 9.261455 10.705327 9.041616 7.719889 32 H 1.093373 2.820525 2.635027 2.149406 2.110281 33 H 2.842356 1.091646 3.462441 4.184079 2.624485 34 H 2.746387 1.088997 2.863279 4.224672 3.072187 35 H 2.167523 4.191356 3.541634 1.090540 2.755534 36 H 2.171110 4.245545 2.704472 1.092564 3.447494 37 H 2.163683 4.706011 4.018136 1.092475 2.726296 38 H 3.224457 2.424210 2.713717 3.780614 3.754826 39 H 3.754472 3.880304 2.130390 3.633507 4.938751 40 H 5.160771 5.067976 3.424295 5.641882 6.474508 41 H 5.625565 5.706122 3.422494 5.392028 7.024175 42 H 4.987901 2.864176 3.752755 6.272073 5.568969 43 H 4.950324 5.421564 7.181492 5.813796 3.495962 44 H 6.467540 4.458242 4.880702 7.254563 7.021166 45 H 6.338573 6.920452 8.607297 6.861662 4.845983 46 H 4.582745 5.062530 6.147617 4.727560 3.726328 47 H 8.289236 8.742023 10.415486 8.629882 6.866071 48 H 7.054316 7.379579 8.512987 7.064485 6.144269 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630500 6.796655 0.000000 19 C 1.383863 2.783039 7.992241 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512033 4.146753 6.838813 4.231524 4.779848 22 C 6.655485 7.280577 1.367523 8.010894 8.550739 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900463 7.769714 1.475712 9.253987 9.142556 25 C 4.684214 4.172528 7.311530 5.295705 4.835370 26 C 9.124044 9.134250 2.510025 10.489322 10.501496 27 C 8.073585 7.529098 2.484006 9.380065 8.907231 28 C 10.313303 10.122987 3.780484 11.671277 11.503101 29 C 9.392355 8.694621 3.763632 10.680617 10.061104 30 C 10.434859 9.928083 4.269693 11.759591 11.305325 31 C 11.782585 11.147456 5.704861 13.092301 12.514236 32 H 2.751664 3.850943 4.310081 3.981706 4.821158 33 H 4.138221 4.472348 3.619475 5.461280 5.724322 34 H 2.923702 4.160188 4.698455 4.202707 5.157790 35 H 4.564609 3.834066 4.109974 5.586499 4.990249 36 H 3.376042 3.006294 5.356498 4.162982 3.855158 37 H 4.557569 4.631622 4.321691 5.525996 5.585391 38 H 3.997469 2.872513 4.912987 5.045492 4.186856 39 H 3.350781 1.082977 6.587296 3.865981 2.145394 40 H 2.151584 3.865424 8.647364 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413254 4.633351 7.090278 4.059844 5.146844 43 H 7.572761 8.317647 2.212348 8.917906 9.574969 44 H 5.568687 4.711565 8.037502 6.063697 5.265603 45 H 9.261989 9.535342 2.740331 10.627872 10.875428 46 H 7.296598 6.558272 2.673216 8.560918 7.928051 47 H 11.252684 11.158005 4.654811 12.618312 12.535834 48 H 9.717671 8.765329 4.630805 10.952089 10.099502 21 22 23 24 25 21 C 0.000000 22 C 6.887653 0.000000 23 C 4.793466 8.844204 0.000000 24 C 7.842692 2.537908 9.783349 0.000000 25 C 2.091263 7.715987 5.337626 8.015539 0.000000 26 C 8.968367 3.031608 11.090591 1.400527 9.218772 27 C 7.911517 3.763481 9.721504 1.400276 7.722545 28 C 9.998769 4.411699 12.189118 2.421695 10.037714 29 C 9.059256 4.946478 10.951842 2.422007 8.677735 30 C 10.040662 5.207962 12.127611 2.794165 9.793337 31 C 11.272632 6.619175 13.399303 4.229356 10.873883 32 H 4.832717 4.221127 4.846487 5.693969 5.970459 33 H 3.238989 3.841481 6.110583 4.617093 3.884519 34 H 2.644548 4.518949 5.146545 5.956964 4.136226 35 H 6.343379 4.880550 5.735455 4.918458 6.513518 36 H 6.019932 5.791784 4.337648 6.413277 6.495695 37 H 6.910565 4.657056 5.955716 5.393448 7.551912 38 H 3.704742 5.656210 5.087457 5.588558 3.184608 39 H 4.596148 7.261508 3.369174 7.389680 4.183257 40 H 4.721941 8.516109 2.161383 9.973626 6.026182 41 H 5.584358 9.420550 2.144243 9.811923 5.309298 42 H 1.080325 6.935342 4.875564 8.213283 3.150622 43 H 7.626657 1.079884 9.814447 2.942686 8.520560 44 H 3.135517 8.553119 5.900931 8.605658 1.080409 45 H 9.184094 2.744610 11.344264 2.162193 9.659270 46 H 7.221727 4.025470 8.807199 2.146568 6.913610 47 H 10.898926 5.074873 13.184654 3.404355 11.000269 48 H 9.326614 5.884770 11.093086 3.404982 8.707143 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803858 6.149266 8.073748 7.527733 8.391016 33 H 5.757263 4.827873 6.831845 6.066440 6.965094 34 H 7.023141 6.362172 8.230377 7.672241 8.516999 35 H 6.212275 4.762108 7.163615 5.942667 7.048652 36 H 7.669781 6.422913 8.738813 7.661578 8.736415 37 H 6.492524 5.654599 7.606952 6.901225 7.786380 38 H 6.948041 5.177595 7.789661 6.253903 7.489205 39 H 8.782717 6.971058 9.663703 8.043918 9.336458 40 H 11.150948 10.207271 12.381635 11.535078 12.558643 41 H 11.193664 9.449171 12.122514 10.524426 11.819339 42 H 9.270625 8.448129 10.383221 9.653488 10.557819 43 H 2.929509 4.299334 4.257943 5.300042 5.282923 44 H 9.812640 8.162127 10.524299 8.998208 10.153052 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279465 3.311499 0.000000 34 H 9.881296 2.593544 1.778255 0.000000 35 H 8.297997 3.058455 4.283617 4.731033 0.000000 36 H 10.024107 2.492618 4.743878 4.530637 1.775885 37 H 9.105279 2.474386 4.898078 4.856640 1.774421 38 H 8.656197 4.034876 2.572572 3.479096 3.481419 39 H 10.486863 4.306809 4.508516 4.617309 3.519986 40 H 13.918065 4.511800 6.141406 4.678096 6.462061 41 H 12.964694 5.797132 6.571479 6.157616 5.546159 42 H 11.838032 4.756416 3.632102 2.540626 6.742263 43 H 6.622845 5.156466 4.671856 5.293198 5.938653 44 H 11.138421 6.907502 4.774783 5.187891 7.120395 45 H 4.583639 6.828258 6.011990 7.076061 6.644561 46 H 4.597385 5.589711 4.282848 5.827192 3.960506 47 H 2.675785 8.947615 7.746438 9.088413 8.163701 48 H 2.675810 8.059886 6.517177 8.175302 6.187967 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979976 4.815645 0.000000 39 H 3.152197 4.691201 2.393732 0.000000 40 H 4.970877 6.179645 6.022946 4.948343 0.000000 41 H 4.520041 6.286689 4.733831 2.493972 4.298048 42 H 6.246012 7.042925 4.522102 5.254210 4.318626 43 H 6.830374 5.623678 6.644695 8.319343 9.355842 44 H 7.183406 8.308056 3.708461 4.557878 6.825090 45 H 7.949717 6.655203 7.500019 9.294445 11.201734 46 H 5.631385 5.100114 4.219008 5.944186 9.440427 47 H 9.706759 8.492925 8.835936 10.724547 13.291412 48 H 7.931971 7.348922 6.309278 8.009176 11.863832 41 42 43 44 45 41 H 0.000000 42 H 6.042068 0.000000 43 H 10.463754 7.606379 0.000000 44 H 5.539905 4.166540 9.360676 0.000000 45 H 11.637184 9.364447 2.295322 10.334863 0.000000 46 H 8.426027 7.827592 4.765938 7.323120 4.294904 47 H 13.175539 11.236777 4.714740 11.497107 2.454856 48 H 10.459990 10.014424 6.315972 8.904403 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627195 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9415621721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8994448925 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.77D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2027 91. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3060 377. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000612 -0.000003538 -0.000002282 2 9 0.000000406 -0.000002256 -0.000000362 3 9 -0.000000356 0.000001983 0.000000449 4 8 -0.000000246 0.000001725 0.000000638 5 7 0.000000222 -0.000000800 0.000003509 6 7 -0.000000048 -0.000000483 -0.000001634 7 7 0.000000064 0.000000591 0.000004170 8 7 0.000000230 -0.000000707 0.000005675 9 7 -0.000000512 0.000001850 -0.000000477 10 6 -0.000000083 0.000000207 0.000000097 11 6 0.000000043 -0.000000572 -0.000001747 12 6 0.000000104 -0.000001237 0.000001416 13 6 -0.000000149 0.000000659 0.000000301 14 6 -0.000000293 0.000001136 -0.000003000 15 6 0.000000298 -0.000001048 -0.000001895 16 6 0.000000117 -0.000000567 -0.000000186 17 6 -0.000000398 0.000002410 0.000000604 18 6 0.000000208 -0.000001516 -0.000001783 19 6 0.000000039 -0.000000166 0.000000019 20 6 -0.000000473 0.000002863 0.000000642 21 6 0.000000444 -0.000001876 0.000004128 22 6 0.000000476 -0.000003218 -0.000002076 23 6 -0.000000268 0.000001569 0.000000434 24 6 0.000000101 -0.000000776 -0.000001540 25 6 -0.000000040 0.000000668 0.000005405 26 6 0.000000289 -0.000001778 -0.000001960 27 6 -0.000000184 0.000000897 -0.000000820 28 6 0.000000179 -0.000001052 -0.000001788 29 6 -0.000000264 0.000001603 -0.000000575 30 6 -0.000000101 0.000000617 -0.000001035 31 6 -0.000000098 0.000001401 -0.000000826 32 1 0.000000217 -0.000001384 -0.000002143 33 1 0.000000246 -0.000001466 0.000001555 34 1 0.000000505 -0.000002535 0.000001091 35 1 -0.000000433 0.000002163 -0.000002715 36 1 -0.000000359 0.000001725 -0.000003035 37 1 -0.000000209 0.000000694 -0.000004425 38 1 -0.000000229 0.000001748 0.000001918 39 1 -0.000000601 0.000003363 0.000000797 40 1 0.000000196 -0.000001168 -0.000000198 41 1 -0.000000712 0.000004194 0.000000928 42 1 0.000000591 -0.000002823 0.000003702 43 1 0.000000710 -0.000004364 -0.000002317 44 1 -0.000000139 0.000001641 0.000006524 45 1 0.000000467 -0.000003067 -0.000002612 46 1 -0.000000311 0.000001639 -0.000000457 47 1 0.000000262 -0.000001842 -0.000002130 48 1 -0.000000516 0.000002893 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006524 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000040 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 123 124 125 127 199 DE= -2.36D-11 DEPred=-1.02D-11 R= 2.31D+00 Trust test= 2.31D+00 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00290 0.00351 0.00487 0.00505 0.00574 Eigenvalues --- 0.00818 0.00999 0.01205 0.01503 0.01510 Eigenvalues --- 0.01719 0.01858 0.01931 0.02081 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02213 0.02221 0.02230 0.02246 0.02254 Eigenvalues --- 0.02266 0.02279 0.02287 0.02321 0.02479 Eigenvalues --- 0.02516 0.02623 0.02801 0.03683 0.03973 Eigenvalues --- 0.05021 0.05171 0.05310 0.05518 0.05621 Eigenvalues --- 0.05700 0.05997 0.06399 0.06540 0.06952 Eigenvalues --- 0.08161 0.08396 0.08432 0.09331 0.12298 Eigenvalues --- 0.14645 0.15146 0.15513 0.15903 0.15976 Eigenvalues --- 0.15989 0.16001 0.16006 0.16009 0.16013 Eigenvalues --- 0.16041 0.16110 0.16171 0.16477 0.16747 Eigenvalues --- 0.17325 0.19564 0.21623 0.22111 0.22219 Eigenvalues --- 0.22870 0.23162 0.23278 0.24075 0.24095 Eigenvalues --- 0.24656 0.24839 0.24916 0.25008 0.25102 Eigenvalues --- 0.25625 0.25887 0.26383 0.26989 0.27864 Eigenvalues --- 0.28787 0.29532 0.30084 0.31576 0.31840 Eigenvalues --- 0.32722 0.33296 0.33729 0.34508 0.34525 Eigenvalues --- 0.34599 0.34703 0.34882 0.35019 0.35230 Eigenvalues --- 0.35484 0.35492 0.35579 0.35618 0.35672 Eigenvalues --- 0.35753 0.35800 0.36065 0.36075 0.36572 Eigenvalues --- 0.37138 0.40689 0.41708 0.42336 0.42694 Eigenvalues --- 0.42984 0.43738 0.44340 0.46090 0.46643 Eigenvalues --- 0.46756 0.46979 0.47639 0.47880 0.48028 Eigenvalues --- 0.48375 0.49305 0.50055 0.50571 0.52256 Eigenvalues --- 0.52566 0.53724 0.55707 0.56554 0.61389 Eigenvalues --- 0.63936 0.67092 1.32770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.11434989D-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= 2.90185206D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001418 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.13064 D102 0.02405 -0.00000 0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 -0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11917 0.00000 0.00000 0.00000 0.00000 -3.11917 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 -0.00000 -0.00000 3.13695 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 3.12347 -0.00000 0.00000 -0.00000 -0.00000 3.12347 D112 -0.01142 -0.00000 0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 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=-4.340031D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763099 -1.701399 2.596217 2 9 0 -3.549699 -0.999436 1.766630 3 9 0 -6.991865 -0.956914 -1.398888 4 8 0 -0.814833 0.236350 -1.265756 5 7 0 -2.119073 2.019102 0.700592 6 7 0 1.555741 -1.052721 0.249916 7 7 0 -1.848875 2.725720 -0.421700 8 7 0 -3.658674 3.572108 0.623470 9 7 0 8.633026 0.990569 -1.670383 10 6 0 -1.514119 -0.222422 -0.134662 11 6 0 -0.878723 -1.580921 0.288768 12 6 0 -1.367059 0.817499 1.003901 13 6 0 -2.998751 -0.433052 -0.467699 14 6 0 -0.818886 -2.561893 -0.886633 15 6 0 0.489465 -1.408469 0.897818 16 6 0 -3.943046 -0.805915 0.487394 17 6 0 -3.470897 -0.247731 -1.767058 18 6 0 2.658969 -0.984276 1.074910 19 6 0 -5.286147 -0.988228 0.208251 20 6 0 -4.810060 -0.420046 -2.100281 21 6 0 -3.203661 2.529738 1.300466 22 6 0 2.417504 -1.300400 2.383298 23 6 0 -5.695407 -0.787390 -1.100596 24 6 0 3.954008 -0.573945 0.498518 25 6 0 -2.799222 3.644536 -0.422042 26 6 0 5.152202 -0.726485 1.207419 27 6 0 3.990406 -0.016983 -0.785710 28 6 0 6.357612 -0.323732 0.655652 29 6 0 5.190424 0.387270 -1.349037 30 6 0 6.379648 0.236274 -0.627170 31 6 0 7.625834 0.653150 -1.204238 32 1 0 -1.530253 -1.997707 1.061596 33 1 0 -0.312891 1.081569 1.107283 34 1 0 -1.735002 0.429383 1.952530 35 1 0 -0.160201 -2.178864 -1.666826 36 1 0 -1.815011 -2.714658 -1.308643 37 1 0 -0.436353 -3.527122 -0.546777 38 1 0 -1.012611 1.183177 -1.366211 39 1 0 -2.758061 0.032923 -2.532523 40 1 0 -5.983064 -1.274523 0.985436 41 1 0 -5.163968 -0.273752 -3.113436 42 1 0 -3.612983 2.120620 2.212705 43 1 0 3.102406 -1.307201 3.218171 44 1 0 -2.866891 4.390500 -1.200657 45 1 0 5.152731 -1.174127 2.194962 46 1 0 3.064104 0.097096 -1.336020 47 1 0 7.280635 -0.446627 1.210540 48 1 0 5.210071 0.820168 -2.342724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447605 0.000000 3 F 8.755261 4.676626 0.000000 4 O 4.599954 4.266382 6.292641 0.000000 5 N 5.073701 3.506380 6.083469 2.957325 0.000000 6 N 2.560116 5.326235 8.705705 3.094929 4.810766 7 N 5.960672 4.643099 6.400549 2.824647 1.353460 8 N 7.159168 4.713566 5.975964 4.773246 2.188183 9 N 9.348065 12.813741 15.748131 9.486549 11.058347 10 C 3.851078 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107461 6.372447 2.392301 3.829914 12 C 3.663044 2.940565 6.368704 2.407079 1.449612 13 C 5.014759 2.369928 4.133583 2.419606 2.855135 14 C 3.920889 4.115631 6.398753 2.823812 5.019491 15 C 1.745063 4.151745 7.838946 3.014577 4.311800 16 C 5.234198 1.352264 3.588337 3.734376 3.369429 17 C 6.251243 3.613616 3.610499 2.745964 3.613206 18 C 2.534357 6.247100 9.962883 4.363020 5.655978 19 C 6.542505 2.333222 2.343790 4.864661 4.395087 20 C 7.399936 4.108187 2.353817 4.133900 4.586474 21 C 5.942783 3.576607 5.813240 4.189465 1.340495 22 C 1.715573 6.006527 10.146879 5.111281 5.867804 23 C 7.497609 3.587481 1.341089 4.989522 4.889871 24 C 3.981632 7.621992 11.115708 5.148892 6.606591 25 C 7.097819 5.188446 6.301256 4.033036 2.089245 26 C 4.705682 8.724121 12.422733 6.530632 7.788874 27 C 4.968924 8.020775 11.039463 4.835798 6.609121 28 C 6.079666 9.992280 13.521487 7.446440 8.794606 29 C 6.287192 9.381902 12.256325 6.007731 7.764832 30 C 6.759470 10.288304 13.446807 7.222767 8.784629 31 C 8.190513 11.681166 14.707391 8.451176 10.022845 32 H 2.775306 2.360462 6.080004 3.304452 4.075757 33 H 3.334605 3.904132 7.419233 2.568590 2.075250 34 H 3.345904 2.317155 6.386583 3.352810 2.059629 35 H 4.387937 4.966726 6.945257 2.534297 5.202381 36 H 4.787617 3.925358 5.467872 3.116191 5.151501 37 H 3.827579 4.629684 7.092729 3.850182 5.928582 38 H 5.212942 4.584245 6.350791 0.972465 2.488916 39 H 6.458360 4.491678 4.493329 2.328565 3.847888 40 H 6.948925 2.570448 2.608363 5.836198 5.085227 41 H 8.352750 5.191101 2.597613 4.752799 5.392158 42 H 5.822800 3.152417 5.825090 4.845596 2.128041 43 H 2.452463 6.815584 11.105595 6.150846 6.683289 44 H 8.043900 6.190511 6.756445 4.633804 3.130097 45 H 4.439357 8.714716 12.667051 7.041153 8.081399 46 H 4.898132 7.387233 10.111252 3.882072 5.891284 47 H 6.780327 10.858682 14.518050 8.493239 9.731105 48 H 7.108234 9.845370 12.366733 6.148184 8.025931 6 7 8 9 10 6 N 0.000000 7 N 5.130213 0.000000 8 N 6.979879 2.254800 0.000000 9 N 7.612525 10.697673 12.767614 0.000000 10 C 3.203332 2.980938 4.424063 10.334135 0.000000 11 C 2.491409 4.471366 5.864628 10.046104 1.558379 12 C 3.550912 2.430184 3.603346 10.352943 1.548996 13 C 4.652135 3.361870 4.203267 11.780126 1.536037 14 C 3.034501 5.407022 6.926094 10.127827 2.553808 15 C 1.297412 4.929552 6.487563 8.869533 2.546974 16 C 5.509443 4.205288 4.389359 12.885687 2.574316 17 C 5.475699 3.644496 4.510106 12.167485 2.548399 18 C 1.379280 6.026987 7.802374 6.864838 4.411140 19 C 6.842318 5.099517 4.859809 14.184085 3.864225 20 C 6.815212 4.634878 4.968079 13.523727 3.842647 21 C 6.048931 2.199934 1.323592 12.300493 3.533911 22 C 2.314152 6.502280 7.984877 7.766182 4.791641 23 C 7.380612 5.253441 5.111351 14.449560 4.328439 24 C 2.458194 6.738549 8.669389 5.389345 5.515878 25 C 6.440609 1.321886 1.355359 11.802465 4.085026 26 C 3.736010 7.974135 9.820918 4.831786 6.818731 27 C 2.841279 6.461589 8.565967 4.832362 5.546699 28 C 4.873809 8.820787 10.747306 3.509321 7.911954 29 C 4.223878 7.475295 9.609397 3.509806 6.840858 30 C 5.069603 8.599312 10.651751 2.595181 7.922407 31 C 6.470749 9.730264 11.798345 1.159990 9.243883 32 H 3.327939 4.961094 5.978710 10.940098 2.140779 33 H 2.963453 2.720344 4.198943 9.367664 2.164664 34 H 3.990553 3.305011 3.917096 10.997110 2.197729 35 H 2.808301 5.334501 7.110447 9.346987 2.829892 36 H 4.068551 5.512306 6.830489 11.091485 2.771283 37 H 3.275029 6.411621 7.883647 10.194393 3.500352 38 H 3.769288 1.992706 4.082581 9.652353 1.934924 39 H 5.246854 3.540246 4.826720 11.463735 2.713361 40 H 7.577847 5.922288 5.387360 15.027112 4.725781 41 H 7.554694 5.218439 5.569651 13.929750 4.711382 42 H 6.374821 3.227741 2.152807 12.896515 3.924947 43 H 3.356706 7.350394 8.732258 7.730813 5.807800 44 H 7.161877 2.101101 2.150378 12.001177 4.923960 45 H 4.091000 8.430790 10.131002 5.633760 7.125994 46 H 2.472333 5.646504 7.817356 5.650042 4.743994 47 H 5.836486 9.801834 11.668906 3.492021 8.899862 48 H 4.856297 7.559774 9.748133 3.492520 7.153828 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910870 3.075594 0.000000 15 C 1.507521 2.900495 3.870882 2.495282 0.000000 16 C 3.167043 3.088359 1.393887 3.838200 4.492068 17 C 3.566958 3.638553 1.394847 3.628175 4.912570 18 C 3.672774 4.411387 5.890101 4.293250 2.217667 19 C 4.447826 4.387819 2.448940 4.861235 5.831792 20 C 4.744534 4.798096 2.438510 4.689341 6.168512 21 C 4.829740 2.528403 3.456374 6.032848 5.413943 22 C 3.915464 4.550950 6.181933 4.770538 2.436321 23 C 5.075478 5.073380 2.792502 5.193756 6.529322 24 C 4.940980 5.523159 7.020989 5.352672 3.585935 25 C 5.612395 3.475132 4.082722 6.531258 6.171738 26 C 6.160035 6.702691 8.326473 6.588449 4.722506 27 C 5.225785 5.709772 7.008749 5.442062 4.126389 28 C 7.353888 7.816279 9.424192 7.673990 5.972474 29 C 6.587164 6.980115 8.277215 6.709932 5.511085 30 C 7.538242 7.937864 9.403606 7.727610 6.302779 31 C 8.918948 9.261480 10.705333 9.041608 7.719888 32 H 1.093373 2.820523 2.635029 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184083 2.624489 34 H 2.746387 1.088997 2.863279 4.224671 3.072194 35 H 2.167524 4.191358 3.541628 1.090540 2.755535 36 H 2.171110 4.245545 2.704469 1.092564 3.447494 37 H 2.163683 4.706012 4.018135 1.092475 2.726294 38 H 3.224457 2.424208 2.713720 3.780618 3.754822 39 H 3.754476 3.880302 2.130390 3.633514 4.938753 40 H 5.160768 5.067978 3.424295 5.641870 6.474508 41 H 5.625567 5.706121 3.422494 5.392029 7.024176 42 H 4.987897 2.864176 3.752744 6.272065 5.568975 43 H 4.950324 5.421573 7.181496 5.813793 3.495962 44 H 6.467540 4.458241 4.880704 7.254564 7.021166 45 H 6.338572 6.920467 8.607301 6.861657 4.845983 46 H 4.582746 5.062550 6.147622 4.727556 3.726328 47 H 8.289235 8.742044 10.415491 8.629874 6.866071 48 H 7.054317 7.379603 8.512992 7.064479 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370030 0.000000 18 C 6.630504 6.796656 0.000000 19 C 1.383863 2.783039 7.992245 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512031 4.146740 6.838830 4.231521 4.779836 22 C 6.655491 7.280579 1.367523 8.010899 8.550741 23 C 2.364916 2.384082 8.635230 1.385969 1.384973 24 C 7.900468 7.769715 1.475712 9.253991 9.142556 25 C 4.684220 4.172524 7.311540 5.295712 4.835368 26 C 9.124049 9.134252 2.510025 10.489326 10.501497 27 C 8.073591 7.529099 2.484007 9.380070 8.907231 28 C 10.313310 10.122988 3.780484 11.671282 11.503101 29 C 9.392361 8.694623 3.763632 10.680622 10.061104 30 C 10.434866 9.928084 4.269693 11.759596 11.305325 31 C 11.782592 11.147458 5.704861 13.092307 12.514236 32 H 2.751663 3.850948 4.310081 3.981707 4.821163 33 H 4.138223 4.472346 3.619491 5.461281 5.724321 34 H 2.923704 4.160187 4.698471 4.202709 5.157789 35 H 4.564599 3.834062 4.109973 5.586488 4.990242 36 H 3.376030 3.006298 5.356496 4.162969 3.855159 37 H 4.557562 4.631625 4.321683 5.525989 5.585393 38 H 3.997473 2.872516 4.912985 5.045497 4.186861 39 H 3.350781 1.082977 6.587297 3.865981 2.145394 40 H 2.151584 3.865424 8.647368 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413246 4.633334 7.090299 4.059834 5.146827 43 H 7.572768 8.317650 2.212348 8.917913 9.574972 44 H 5.568695 4.711563 8.037509 6.063707 5.265604 45 H 9.261994 9.535344 2.740330 10.627876 10.875429 46 H 7.296603 6.558273 2.673216 8.560922 7.928051 47 H 11.252691 11.158006 4.654811 12.618317 12.535835 48 H 9.717678 8.765330 4.630806 10.952093 10.099502 21 22 23 24 25 21 C 0.000000 22 C 6.887668 0.000000 23 C 4.793458 8.844209 0.000000 24 C 7.842716 2.537908 9.783351 0.000000 25 C 2.091263 7.715993 5.337630 8.015556 0.000000 26 C 8.968394 3.031608 11.090594 1.400527 9.218791 27 C 7.911544 3.763482 9.721505 1.400276 7.722566 28 C 9.998800 4.411699 12.189121 2.421695 10.037738 29 C 9.059288 4.946478 10.951844 2.422007 8.677762 30 C 10.040696 5.207963 12.127613 2.794165 9.793364 31 C 11.272670 6.619175 13.399305 4.229356 10.873915 32 H 4.832713 4.221127 4.846489 5.693968 5.970459 33 H 3.238991 3.841490 6.110583 4.617115 3.884518 34 H 2.644549 4.518961 5.146545 5.956984 4.136226 35 H 6.343375 4.880550 5.735445 4.918455 6.513517 36 H 6.019925 5.791782 4.337640 6.413273 6.495697 37 H 6.910561 4.657051 5.955712 5.393437 7.551913 38 H 3.704739 5.656205 5.087462 5.588560 3.184607 39 H 4.596134 7.261509 3.369174 7.389680 4.183248 40 H 4.721942 8.516116 2.161383 9.973631 6.026192 41 H 5.584344 9.420552 2.144243 9.811922 5.309294 42 H 1.080325 6.935362 4.875549 8.213311 3.150622 43 H 7.626675 1.079884 9.814452 2.942686 8.520567 44 H 3.135517 8.553122 5.900937 8.605671 1.080409 45 H 9.184118 2.744610 11.344266 2.162193 9.659285 46 H 7.221751 4.025470 8.807201 2.146568 6.913630 47 H 10.898959 5.074873 13.184656 3.404355 11.000294 48 H 9.326647 5.884770 11.093087 3.404982 8.707172 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803857 6.149267 8.073747 7.527734 8.391015 33 H 5.757284 4.827899 6.831870 6.066468 6.965122 34 H 7.023161 6.362193 8.230399 7.672265 8.517024 35 H 6.212271 4.762104 7.163610 5.942662 7.048646 36 H 7.669776 6.422911 8.738807 7.661574 8.736410 37 H 6.492512 5.654587 7.606937 6.901211 7.786365 38 H 6.948042 5.177600 7.789666 6.253912 7.489213 39 H 8.782717 6.971058 9.663703 8.043918 9.336458 40 H 11.150954 10.207276 12.381641 11.535084 12.558649 41 H 11.193663 9.449169 12.122513 10.524423 11.819336 42 H 9.270656 8.448158 10.383257 9.653522 10.557856 43 H 2.929509 4.299334 4.257943 5.300042 5.282924 44 H 9.812656 8.162145 10.524320 8.998233 10.153077 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797703 0.000000 33 H 8.279494 3.311496 0.000000 34 H 9.881321 2.593541 1.778255 0.000000 35 H 8.297990 3.058455 4.283622 4.731035 0.000000 36 H 10.024101 2.492617 4.743881 4.530634 1.775885 37 H 9.105262 2.474387 4.898080 4.856640 1.774421 38 H 8.656206 4.034876 2.572568 3.479094 3.481421 39 H 10.486863 4.306816 4.508514 4.617308 3.519987 40 H 13.918071 4.511798 6.141407 4.678098 6.462047 41 H 12.964691 5.797137 6.571477 6.157615 5.546153 42 H 11.838073 4.756410 3.632106 2.540627 6.742257 43 H 6.622846 5.156466 4.671865 5.293211 5.938653 44 H 11.138450 6.907503 4.774781 5.187891 7.120395 45 H 4.583639 6.828256 6.012008 7.076078 6.644558 46 H 4.597385 5.589712 4.282874 5.827212 3.960502 47 H 2.675785 8.947613 7.746463 9.088435 8.163696 48 H 2.675810 8.059887 6.517206 8.175326 6.187961 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979985 4.815648 0.000000 39 H 3.152210 4.691209 2.393734 0.000000 40 H 4.970860 6.179635 6.022951 4.948343 0.000000 41 H 4.520045 6.286692 4.733836 2.493972 4.298048 42 H 6.245999 7.042919 4.522098 5.254194 4.318619 43 H 6.830371 5.623672 6.644690 8.319344 9.355850 44 H 7.183410 8.308057 3.708461 4.557871 6.825103 45 H 7.949712 6.655191 7.500019 9.294445 11.201740 46 H 5.631383 5.100104 4.219015 5.944186 9.440432 47 H 9.706752 8.492910 8.835940 10.724547 13.291419 48 H 7.931967 7.348908 6.309288 8.009176 11.863838 41 42 43 44 45 41 H 0.000000 42 H 6.042049 0.000000 43 H 10.463756 7.606403 0.000000 44 H 5.539903 4.166540 9.360681 0.000000 45 H 11.637183 9.364476 2.295321 10.334875 0.000000 46 H 8.426025 7.827617 4.765939 7.323137 4.294904 47 H 13.175538 11.236815 4.714740 11.497128 2.454856 48 H 10.459987 10.014459 6.315972 8.904431 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off 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 0.0627193 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9408129474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8986956724 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3199. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2550 207. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1629 979. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 3 cycles NFock= 3 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 0.000000491 -0.000003486 -0.000002327 2 9 0.000000388 -0.000002228 -0.000000467 3 9 -0.000000337 0.000002036 0.000000479 4 8 -0.000000329 0.000001678 0.000000575 5 7 0.000000416 -0.000000980 0.000003167 6 7 -0.000000134 -0.000000455 -0.000001436 7 7 -0.000000333 0.000000563 0.000003947 8 7 0.000000242 -0.000000487 0.000005566 9 7 -0.000000603 0.000001914 -0.000000411 10 6 -0.000000040 0.000000199 0.000000205 11 6 0.000000082 -0.000000469 -0.000001714 12 6 0.000000244 -0.000001376 0.000001521 13 6 -0.000000013 0.000000692 0.000000171 14 6 -0.000000286 0.000001187 -0.000003028 15 6 0.000000374 -0.000001177 -0.000002000 16 6 0.000000114 -0.000000583 0.000000180 17 6 -0.000000393 0.000002342 0.000000517 18 6 0.000000216 -0.000001505 -0.000001937 19 6 -0.000000023 -0.000000112 -0.000000029 20 6 -0.000000519 0.000002849 0.000000673 21 6 0.000000317 -0.000001786 0.000004377 22 6 0.000000534 -0.000003216 -0.000002082 23 6 -0.000000246 0.000001570 0.000000356 24 6 0.000000078 -0.000000815 -0.000001589 25 6 0.000000244 0.000000507 0.000005534 26 6 0.000000257 -0.000001799 -0.000002013 27 6 -0.000000192 0.000000861 -0.000000759 28 6 0.000000167 -0.000001063 -0.000001701 29 6 -0.000000339 0.000001595 -0.000000576 30 6 -0.000000130 0.000000641 -0.000001019 31 6 0.000000073 0.000001386 -0.000000927 32 1 0.000000183 -0.000001357 -0.000002144 33 1 0.000000302 -0.000001525 0.000001608 34 1 0.000000458 -0.000002531 0.000001113 35 1 -0.000000421 0.000002166 -0.000002719 36 1 -0.000000385 0.000001737 -0.000003041 37 1 -0.000000217 0.000000711 -0.000004415 38 1 -0.000000275 0.000001779 0.000001894 39 1 -0.000000549 0.000003344 0.000000784 40 1 0.000000188 -0.000001131 -0.000000183 41 1 -0.000000701 0.000004193 0.000000951 42 1 0.000000567 -0.000002849 0.000003824 43 1 0.000000725 -0.000004325 -0.000002279 44 1 -0.000000162 0.000001628 0.000006535 45 1 0.000000478 -0.000003054 -0.000002604 46 1 -0.000000282 0.000001616 -0.000000457 47 1 0.000000271 -0.000001794 -0.000002121 48 1 -0.000000500 0.000002910 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006535 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000102 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 123 124 125 127 200 DE= 5.59D-11 DEPred=-4.34D-12 R=-1.29D+01 Trust test=-1.29D+01 RLast= 3.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00258 0.00333 0.00482 0.00505 0.00564 Eigenvalues --- 0.00815 0.01002 0.01203 0.01492 0.01509 Eigenvalues --- 0.01719 0.01852 0.01915 0.02081 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02222 0.02228 0.02245 0.02254 Eigenvalues --- 0.02267 0.02279 0.02287 0.02323 0.02480 Eigenvalues --- 0.02516 0.02595 0.02784 0.03682 0.03972 Eigenvalues --- 0.05016 0.05169 0.05321 0.05518 0.05621 Eigenvalues --- 0.05700 0.05998 0.06394 0.06539 0.06933 Eigenvalues --- 0.08161 0.08396 0.08432 0.09331 0.12293 Eigenvalues --- 0.14643 0.15150 0.15511 0.15903 0.15978 Eigenvalues --- 0.15990 0.16001 0.16006 0.16009 0.16013 Eigenvalues --- 0.16043 0.16110 0.16180 0.16476 0.16790 Eigenvalues --- 0.17342 0.19564 0.21652 0.22116 0.22218 Eigenvalues --- 0.22871 0.23161 0.23281 0.24079 0.24092 Eigenvalues --- 0.24649 0.24831 0.24905 0.25009 0.25110 Eigenvalues --- 0.25650 0.25887 0.26384 0.26997 0.27872 Eigenvalues --- 0.28787 0.29533 0.30079 0.31579 0.31849 Eigenvalues --- 0.32723 0.33305 0.33739 0.34509 0.34525 Eigenvalues --- 0.34599 0.34706 0.34882 0.35029 0.35240 Eigenvalues --- 0.35486 0.35492 0.35579 0.35618 0.35672 Eigenvalues --- 0.35754 0.35800 0.36065 0.36076 0.36591 Eigenvalues --- 0.37152 0.40691 0.41715 0.42338 0.42697 Eigenvalues --- 0.42987 0.43740 0.44348 0.46090 0.46660 Eigenvalues --- 0.46766 0.46979 0.47644 0.47885 0.48024 Eigenvalues --- 0.48391 0.49302 0.50074 0.50611 0.52269 Eigenvalues --- 0.52591 0.53725 0.55703 0.56559 0.61418 Eigenvalues --- 0.63943 0.67461 1.32872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-2.45094596D-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= 2.57989805D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009032 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65831 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 R20 2.84880 -0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 -0.00000 -0.00000 1.87495 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91076 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90042 -0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 -0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 -0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A44 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A45 2.00376 -0.00000 0.00000 0.00000 0.00000 2.00376 A46 2.07385 0.00000 0.00000 0.00000 0.00000 2.07385 A47 2.20548 -0.00000 0.00000 -0.00000 -0.00000 2.20548 A48 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 A49 2.11168 -0.00000 0.00000 0.00000 0.00000 2.11168 A50 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A51 2.06630 -0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12003 -0.00000 0.00000 0.00000 0.00000 2.12003 A53 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A54 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21416 0.00000 0.00000 0.00000 0.00000 2.21416 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A59 2.25126 0.00000 0.00000 -0.00000 -0.00000 2.25126 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08399 -0.00000 0.00000 0.00000 0.00000 2.08399 A62 2.13095 0.00000 0.00000 0.00000 0.00000 2.13095 A63 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 0.00000 0.00000 -0.00000 -0.00000 2.08475 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00264 0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12366 -0.00000 0.00000 0.00000 0.00000 2.12366 A68 2.15687 -0.00000 0.00000 0.00000 0.00000 2.15687 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07408 A72 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A74 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A75 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A76 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A77 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A78 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A81 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A84 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13897 0.00000 0.00000 0.00001 0.00001 3.13899 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 -2.84307 0.00000 0.00000 -0.00002 -0.00002 -2.84309 D6 -0.75733 -0.00000 0.00000 -0.00002 -0.00002 -0.75735 D7 1.35589 -0.00000 0.00000 -0.00002 -0.00002 1.35586 D8 3.03742 0.00000 0.00000 0.00002 0.00002 3.03744 D9 0.00984 0.00000 0.00000 0.00000 0.00000 0.00984 D10 -1.02799 0.00000 0.00000 0.00003 0.00003 -1.02796 D11 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0.00000 0.00000 0.00000 0.00933 D104 -3.11917 -0.00000 0.00000 0.00000 0.00000 -3.11917 D105 3.13281 -0.00000 0.00000 -0.00001 -0.00001 3.13280 D106 -0.00623 -0.00000 0.00000 -0.00001 -0.00001 -0.00624 D107 -0.00719 -0.00000 0.00000 -0.00000 -0.00000 -0.00720 D108 3.13695 0.00000 0.00000 0.00000 0.00000 3.13695 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 3.12347 0.00000 0.00000 0.00000 0.00000 3.12347 D112 -0.01142 0.00000 0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 -0.00001 -0.00001 -3.13986 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00001 0.00001 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000417 0.000006 NO RMS Displacement 0.000090 0.000004 NO Predicted change in Energy=-7.838488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763081 -1.701516 2.596182 2 9 0 -3.549677 -0.999341 1.766664 3 9 0 -6.991908 -0.956826 -1.398785 4 8 0 -0.814843 0.236265 -1.265823 5 7 0 -2.118989 2.019084 0.700531 6 7 0 1.555722 -1.052767 0.249901 7 7 0 -1.848833 2.725659 -0.421798 8 7 0 -3.658527 3.572154 0.623466 9 7 0 8.632966 0.990790 -1.670276 10 6 0 -1.514111 -0.222469 -0.134702 11 6 0 -0.878740 -1.580977 0.288737 12 6 0 -1.366992 0.817468 1.003838 13 6 0 -2.998756 -0.433067 -0.467700 14 6 0 -0.818917 -2.561955 -0.886659 15 6 0 0.489449 -1.408543 0.897791 16 6 0 -3.943044 -0.805857 0.487429 17 6 0 -3.470922 -0.247786 -1.767057 18 6 0 2.658947 -0.984332 1.074899 19 6 0 -5.286157 -0.988134 0.208320 20 6 0 -4.810097 -0.420069 -2.100246 21 6 0 -3.203514 2.529783 1.300463 22 6 0 2.417483 -1.300496 2.383278 23 6 0 -5.695437 -0.787337 -1.100527 24 6 0 3.953981 -0.573956 0.498526 25 6 0 -2.799140 3.644517 -0.422103 26 6 0 5.152175 -0.726499 1.207425 27 6 0 3.990370 -0.016937 -0.785678 28 6 0 6.357577 -0.323691 0.655682 29 6 0 5.190381 0.387372 -1.348981 30 6 0 6.379605 0.236375 -0.627114 31 6 0 7.625783 0.653315 -1.204155 32 1 0 -1.530278 -1.997747 1.061567 33 1 0 -0.312814 1.081513 1.107183 34 1 0 -1.734916 0.429379 1.952485 35 1 0 -0.160219 -2.178944 -1.666849 36 1 0 -1.815044 -2.714699 -1.308676 37 1 0 -0.436409 -3.527191 -0.546796 38 1 0 -1.012617 1.183090 -1.366300 39 1 0 -2.758090 0.032813 -2.532547 40 1 0 -5.983069 -1.274370 0.985532 41 1 0 -5.164020 -0.273806 -3.113400 42 1 0 -3.612796 2.120707 2.212739 43 1 0 3.102383 -1.307309 3.218153 44 1 0 -2.866827 4.390462 -1.200735 45 1 0 5.152710 -1.174186 2.194948 46 1 0 3.064067 0.097145 -1.335985 47 1 0 7.280601 -0.446586 1.210570 48 1 0 5.210021 0.820317 -2.342647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447587 0.000000 3 F 8.755237 4.676626 0.000000 4 O 4.599991 4.266382 6.292637 0.000000 5 N 5.073725 3.506337 6.083462 2.957328 0.000000 6 N 2.560116 5.326211 8.705708 3.094931 4.810700 7 N 5.960720 4.643044 6.400501 2.824641 1.353460 8 N 7.159177 4.713525 5.976001 4.773270 2.188183 9 N 9.348062 12.813663 15.748130 9.486516 11.058148 10 C 3.851093 2.891756 5.669518 1.406714 2.467397 11 C 2.834503 3.107487 6.372450 2.392302 3.829913 12 C 3.663066 2.940546 6.368704 2.407078 1.449612 13 C 5.014754 2.369929 4.133582 2.419604 2.855135 14 C 3.920875 4.115694 6.398791 2.823795 5.019489 15 C 1.745062 4.151738 7.838942 3.014597 4.311784 16 C 5.234182 1.352264 3.588337 3.734374 3.369404 17 C 6.251237 3.613616 3.610499 2.745960 3.613227 18 C 2.534357 6.247062 9.962875 4.363033 5.655911 19 C 6.542483 2.333222 2.343790 4.864658 4.395064 20 C 7.399923 4.108188 2.353817 4.133896 4.586489 21 C 5.942782 3.576575 5.813287 4.189487 1.340495 22 C 1.715573 6.006488 10.146859 5.111311 5.867778 23 C 7.497589 3.587481 1.341089 4.989518 4.889866 24 C 3.981632 7.621942 11.115703 5.148889 6.606483 25 C 7.097854 5.188393 6.301235 4.033048 2.089245 26 C 4.705683 8.724071 12.422726 6.530633 7.788773 27 C 4.968921 8.020715 11.039462 4.835775 6.608968 28 C 6.079665 9.992220 13.521481 7.446431 8.794474 29 C 6.287189 9.381835 12.256325 6.007700 7.764655 30 C 6.759468 10.288236 13.446805 7.222744 8.784463 31 C 8.190511 11.681093 14.707390 8.451147 10.022660 32 H 2.775301 2.360498 6.079987 3.304451 4.075765 33 H 3.334654 3.904120 7.419231 2.568586 2.075252 34 H 3.345900 2.317137 6.386590 3.352810 2.059627 35 H 4.387922 4.966780 6.945315 2.534283 5.202375 36 H 4.787607 3.925445 5.467921 3.116155 5.151504 37 H 3.827555 4.629748 7.092759 3.850171 5.928581 38 H 5.212995 4.584228 6.350765 0.972465 2.488922 39 H 6.458360 4.491677 4.493330 2.328560 3.847924 40 H 6.948899 2.570449 2.608362 5.836196 5.085193 41 H 8.352737 5.191101 2.597614 4.752795 5.392182 42 H 5.822775 3.152406 5.825179 4.845622 2.128041 43 H 2.452464 6.815538 11.105568 6.150879 6.683265 44 H 8.043942 6.190453 6.756404 4.633814 3.130097 45 H 4.439359 8.714674 12.667040 7.041164 8.081328 46 H 4.898129 7.387173 10.111253 3.882038 5.891122 47 H 6.780327 10.858623 14.518043 8.493233 9.730979 48 H 7.108231 9.845298 12.366737 6.148142 8.025731 6 7 8 9 10 6 N 0.000000 7 N 5.130173 0.000000 8 N 6.979817 2.254800 0.000000 9 N 7.612528 10.697504 12.767361 0.000000 10 C 3.203310 2.980926 4.424082 10.334078 0.000000 11 C 2.491409 4.471360 5.864642 10.046107 1.558379 12 C 3.550839 2.430185 3.603347 10.352782 1.548996 13 C 4.652124 3.361841 4.203300 11.780090 1.536037 14 C 3.034523 5.407003 6.926121 10.127890 2.553807 15 C 1.297412 4.929554 6.487550 8.869534 2.546972 16 C 5.509430 4.205237 4.389356 12.885638 2.574316 17 C 5.475698 3.644485 4.510182 12.167479 2.548397 18 C 1.379279 6.026958 7.802297 6.864838 4.411121 19 C 6.842311 5.099461 4.859810 14.184049 3.864225 20 C 6.815215 4.634854 4.968155 13.523733 3.842646 21 C 6.048858 2.199934 1.323593 12.300246 3.533932 22 C 2.314152 6.502294 7.984832 7.766178 4.791639 23 C 7.380611 5.253397 5.111391 14.449550 4.328439 24 C 2.458194 6.738479 8.669262 5.389345 5.515845 25 C 6.440565 1.321886 1.355359 11.802256 4.085030 26 C 3.736010 7.974075 9.820789 4.831786 6.818704 27 C 2.841281 6.461466 8.565798 4.832362 5.546650 28 C 4.873809 8.820695 10.747138 3.509321 7.911917 29 C 4.223880 7.475145 9.609191 3.509806 6.840803 30 C 5.069604 8.599179 10.651548 2.595181 7.922359 31 C 6.470752 9.730110 11.798113 1.159990 9.243830 32 H 3.327941 4.961090 5.978727 10.940103 2.140779 33 H 2.963361 2.720359 4.198937 9.367469 2.164662 34 H 3.990470 3.305011 3.917092 10.996934 2.197729 35 H 2.808320 5.334483 7.110474 9.347049 2.829893 36 H 4.068567 5.512276 6.830529 11.091542 2.771278 37 H 3.275071 6.411607 7.883671 10.194505 3.500351 38 H 3.769287 1.992702 4.082602 9.652288 1.934922 39 H 5.246854 3.540259 4.826815 11.463743 2.713358 40 H 7.577839 5.922222 5.387336 15.027068 4.725781 41 H 7.554701 5.218427 5.569748 13.929775 4.711381 42 H 6.374735 3.227741 2.152807 12.896247 3.924975 43 H 3.356705 7.350416 8.732208 7.730805 5.807799 44 H 7.161845 2.101101 2.150378 12.000979 4.923961 45 H 4.090999 8.430763 10.130903 5.633760 7.125977 46 H 2.472334 5.646363 7.817187 5.650043 4.743939 47 H 5.836487 9.801751 11.668739 3.492021 8.899829 48 H 4.856299 7.559591 9.747901 3.492521 7.153766 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526730 2.528224 0.000000 14 C 1.532140 3.910865 3.075612 0.000000 15 C 1.507521 2.900473 3.870878 2.495284 0.000000 16 C 3.167057 3.088351 1.393888 3.838250 4.492062 17 C 3.566945 3.638564 1.394847 3.628169 4.912566 18 C 3.672774 4.411318 5.890086 4.293268 2.217667 19 C 4.447837 4.387813 2.448939 4.861288 5.831787 20 C 4.744525 4.798105 2.438510 4.689348 6.168508 21 C 4.829753 2.528403 3.456415 6.032877 5.413921 22 C 3.915463 4.550920 6.181922 4.770540 2.436321 23 C 5.075480 5.073381 2.792502 5.193790 6.529318 24 C 4.940981 5.523056 7.020968 5.352703 3.585935 25 C 5.612398 3.475134 4.082721 6.531262 6.171738 26 C 6.160036 6.702598 8.326453 6.588477 4.722506 27 C 5.225784 5.709635 7.008720 5.442110 4.126388 28 C 7.353890 7.816164 9.424167 7.674029 5.972474 29 C 6.587165 6.979962 8.277182 6.709988 5.511085 30 C 7.538244 7.937723 9.403575 7.727661 6.302780 31 C 8.918951 9.261327 10.705299 9.041666 7.719890 32 H 1.093373 2.820538 2.635016 2.149406 2.110280 33 H 2.842354 1.091646 3.462440 4.184066 2.624471 34 H 2.746384 1.088996 2.863285 4.224674 3.072155 35 H 2.167523 4.191344 3.541658 1.090540 2.755533 36 H 2.171110 4.245548 2.704489 1.092564 3.447495 37 H 2.163682 4.706009 4.018145 1.092475 2.726301 38 H 3.224460 2.424214 2.713705 3.780600 3.754846 39 H 3.754453 3.880317 2.130389 3.633477 4.938748 40 H 5.160786 5.067968 3.424295 5.641936 6.474503 41 H 5.625555 5.706133 3.422494 5.392024 7.024172 42 H 4.987916 2.864176 3.752806 6.272108 5.568941 43 H 4.950324 5.421548 7.181484 5.813795 3.495962 44 H 6.467542 4.458243 4.880694 7.254563 7.021172 45 H 6.338573 6.920401 8.607285 6.861672 4.845982 46 H 4.582744 5.062403 6.147591 4.727608 3.726327 47 H 8.289238 8.741935 10.415467 8.629910 6.866072 48 H 7.054318 7.379436 8.512956 7.064542 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630480 6.796654 0.000000 19 C 1.383863 2.783039 7.992225 0.000000 20 C 2.756206 1.390714 8.135513 2.424625 0.000000 21 C 3.512041 4.146815 6.838738 4.231538 4.779912 22 C 6.655465 7.280576 1.367523 8.010872 8.550734 23 C 2.364916 2.384082 8.635220 1.385969 1.384973 24 C 7.900437 7.769712 1.475712 9.253967 9.142557 25 C 4.684186 4.172555 7.311496 5.295672 4.835387 26 C 9.124018 9.134249 2.510025 10.489301 10.501497 27 C 8.073553 7.529095 2.484006 9.380043 8.907235 28 C 10.313273 10.122985 3.780483 11.671253 11.503103 29 C 9.392318 8.694618 3.763632 10.680592 10.061109 30 C 10.434824 9.928079 4.269692 11.759565 11.305329 31 C 11.782546 11.147452 5.704860 13.092274 12.514242 32 H 2.751668 3.850918 4.310081 3.981705 4.821134 33 H 4.138217 4.472352 3.619409 5.461276 5.724326 34 H 2.923701 4.160200 4.698380 4.202709 5.157803 35 H 4.564652 3.834080 4.109985 5.586549 4.990275 36 H 3.376100 3.006278 5.356509 4.163043 3.855160 37 H 4.557606 4.631610 4.321719 5.526036 5.585389 38 H 3.997452 2.872503 4.912999 5.045472 4.186843 39 H 3.350781 1.082977 6.587302 3.865981 2.145395 40 H 2.151584 3.865424 8.647344 1.082440 3.409944 41 H 3.839248 2.163307 8.901995 3.399854 1.083114 42 H 3.413288 4.633428 7.090184 4.059892 5.146932 43 H 7.572737 8.317646 2.212348 8.917879 9.574962 44 H 5.568651 4.711581 8.037482 6.063653 5.265608 45 H 9.261967 9.535341 2.740330 10.627853 10.875427 46 H 7.296565 6.558268 2.673215 8.560897 7.928056 47 H 11.252654 11.158003 4.654811 12.618288 12.535836 48 H 9.717632 8.765325 4.630805 10.952063 10.099509 21 22 23 24 25 21 C 0.000000 22 C 6.887608 0.000000 23 C 4.793508 8.844190 0.000000 24 C 7.842578 2.537908 9.783341 0.000000 25 C 2.091263 7.715987 5.337614 8.015466 0.000000 26 C 8.968254 3.031607 11.090583 1.400527 9.218706 27 C 7.911368 3.763479 9.721497 1.400276 7.722427 28 C 9.998626 4.411698 12.189110 2.421695 10.037617 29 C 9.059081 4.946475 10.951836 2.422007 8.677588 30 C 10.040491 5.207960 12.127603 2.794165 9.793202 31 C 11.272441 6.619172 13.399295 4.229356 10.873725 32 H 4.832735 4.221125 4.846472 5.693970 5.970463 33 H 3.238980 3.841472 6.110583 4.616987 3.884523 34 H 2.644544 4.518901 5.146553 5.956864 4.136225 35 H 6.343399 4.880548 5.735498 4.918483 6.513524 36 H 6.019971 5.791785 4.337684 6.413299 6.495697 37 H 6.910585 4.657059 5.955737 5.393498 7.551917 38 H 3.704759 5.656246 5.087438 5.588549 3.184618 39 H 4.596219 7.261515 3.369174 7.389687 4.183308 40 H 4.721938 8.516082 2.161383 9.973601 6.026134 41 H 5.584432 9.420549 2.144243 9.811933 5.309331 42 H 1.080325 6.935270 4.875638 8.213150 3.150623 43 H 7.626608 1.079884 9.814428 2.942685 8.520564 44 H 3.135518 8.553133 5.900905 8.605600 1.080409 45 H 9.184007 2.744611 11.344255 2.162192 9.659232 46 H 7.221576 4.025468 8.807194 2.146568 6.913481 47 H 10.898786 5.074872 13.184644 3.404355 11.000178 48 H 9.326420 5.884767 11.093080 3.404982 8.706966 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149267 8.073752 7.527735 8.391019 33 H 5.757174 4.827722 6.831732 6.066277 6.964949 34 H 7.023047 6.362047 8.230265 7.672104 8.516868 35 H 6.212292 4.762156 7.163643 5.942721 7.048696 36 H 7.669800 6.422949 8.738841 7.661621 8.736454 37 H 6.492567 5.654672 7.607011 6.901309 7.786458 38 H 6.948039 5.177554 7.789644 6.253850 7.489166 39 H 8.782723 6.971065 9.663710 8.043925 9.336465 40 H 11.150922 10.207243 12.381605 11.535048 12.558611 41 H 11.193674 9.449187 12.122527 10.524445 11.819356 42 H 9.270488 8.447967 10.383055 9.653300 10.557630 43 H 2.929508 4.299330 4.257940 5.300037 5.282918 44 H 9.812590 8.162022 10.524218 8.998072 10.152930 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797708 0.000000 33 H 8.279308 3.311517 0.000000 34 H 9.881154 2.593560 1.778255 0.000000 35 H 8.298048 3.058455 4.283587 4.731026 0.000000 36 H 10.024153 2.492621 4.743869 4.530653 1.775885 37 H 9.105366 2.474385 4.898069 4.856642 1.774421 38 H 8.656148 4.034877 2.572578 3.479099 3.481406 39 H 10.486871 4.306779 4.508523 4.617322 3.519977 40 H 13.918030 4.511807 6.141399 4.678094 6.462118 41 H 12.964715 5.797103 6.571485 6.157631 5.546178 42 H 11.837823 4.756442 3.632087 2.540621 6.742291 43 H 6.622839 5.156464 4.671855 5.293152 5.938650 44 H 11.138274 6.907502 4.774789 5.187890 7.120400 45 H 4.583639 6.828261 6.011935 7.075988 6.644564 46 H 4.597385 5.589709 4.282683 5.827063 3.960565 47 H 2.675785 8.947620 7.746336 9.088306 8.163725 48 H 2.675810 8.059888 6.516997 8.175154 6.188032 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979946 4.815636 0.000000 39 H 3.152145 4.691166 2.393731 0.000000 40 H 4.970953 6.179699 6.022925 4.948343 0.000000 41 H 4.520026 6.286675 4.733820 2.493973 4.298048 42 H 6.246072 7.042955 4.522120 5.254290 4.318656 43 H 6.830373 5.623678 6.644736 8.319352 9.355807 44 H 7.183398 8.308057 3.708469 4.557922 6.825031 45 H 7.949726 6.655227 7.500033 9.294451 11.201710 46 H 5.631424 5.100193 4.218951 5.944192 9.440401 47 H 9.706785 8.492980 8.835924 10.724554 13.291382 48 H 7.932021 7.349019 6.309206 8.009183 11.863800 41 42 43 44 45 41 H 0.000000 42 H 6.042164 0.000000 43 H 10.463752 7.606298 0.000000 44 H 5.539926 4.166540 9.360696 0.000000 45 H 11.637189 9.364333 2.295324 10.334842 0.000000 46 H 8.426045 7.827435 4.765935 7.323003 4.294904 47 H 13.175552 11.236611 4.714737 11.497031 2.454857 48 H 10.460014 10.014222 6.315966 8.904234 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833752 0.0627202 0.0596630 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9440043013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9018870291 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.000002 0.000007 0.000007 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 3.11D-15 for 1480. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2298 1683. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 3447 3026. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000679 -0.000003615 -0.000002242 2 9 0.000000426 -0.000002300 -0.000000379 3 9 -0.000000435 0.000001963 0.000000398 4 8 -0.000000199 0.000001703 0.000000578 5 7 0.000000196 -0.000000583 0.000003400 6 7 0.000000001 -0.000000451 -0.000001783 7 7 0.000000458 0.000000835 0.000004457 8 7 0.000000104 -0.000000809 0.000005781 9 7 -0.000000071 0.000001920 -0.000000700 10 6 -0.000000039 0.000000227 0.000000164 11 6 0.000000106 -0.000000476 -0.000001655 12 6 0.000000112 -0.000001289 0.000001376 13 6 -0.000000230 0.000000613 0.000000483 14 6 -0.000000280 0.000001086 -0.000002982 15 6 0.000000122 -0.000001092 -0.000001888 16 6 0.000000166 -0.000000562 -0.000000367 17 6 -0.000000542 0.000002410 0.000000517 18 6 0.000000300 -0.000001543 -0.000001721 19 6 -0.000000067 -0.000000219 -0.000000041 20 6 -0.000000407 0.000002896 0.000000632 21 6 0.000000334 -0.000001760 0.000004003 22 6 0.000000435 -0.000003092 -0.000002089 23 6 -0.000000165 0.000001543 0.000000622 24 6 0.000000064 -0.000000756 -0.000001489 25 6 -0.000000143 0.000000414 0.000005314 26 6 0.000000294 -0.000001727 -0.000001921 27 6 -0.000000202 0.000000838 -0.000000796 28 6 0.000000258 -0.000001022 -0.000001848 29 6 -0.000000183 0.000001663 -0.000000619 30 6 -0.000000126 0.000000523 -0.000000988 31 6 -0.000000593 0.000001334 -0.000000586 32 1 0.000000186 -0.000001378 -0.000002218 33 1 0.000000159 -0.000001376 0.000001530 34 1 0.000000541 -0.000002555 0.000001017 35 1 -0.000000468 0.000002131 -0.000002680 36 1 -0.000000355 0.000001732 -0.000003029 37 1 -0.000000228 0.000000655 -0.000004402 38 1 -0.000000162 0.000001796 0.000001960 39 1 -0.000000608 0.000003392 0.000000824 40 1 0.000000236 -0.000001198 -0.000000194 41 1 -0.000000723 0.000004212 0.000000907 42 1 0.000000572 -0.000002869 0.000003650 43 1 0.000000681 -0.000004411 -0.000002318 44 1 -0.000000119 0.000001635 0.000006553 45 1 0.000000487 -0.000003046 -0.000002648 46 1 -0.000000307 0.000001636 -0.000000457 47 1 0.000000241 -0.000001856 -0.000002149 48 1 -0.000000511 0.000002829 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006553 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000481 RMS 0.000000132 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 123 124 125 127 201 DE= 9.78D-11 DEPred=-7.84D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00299 0.00369 0.00483 0.00505 0.00570 Eigenvalues --- 0.00823 0.01001 0.01206 0.01499 0.01511 Eigenvalues --- 0.01719 0.01858 0.01928 0.02082 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02206 Eigenvalues --- 0.02213 0.02222 0.02230 0.02246 0.02254 Eigenvalues --- 0.02267 0.02279 0.02287 0.02322 0.02480 Eigenvalues --- 0.02516 0.02627 0.02794 0.03680 0.03965 Eigenvalues --- 0.05021 0.05172 0.05314 0.05518 0.05621 Eigenvalues --- 0.05700 0.05999 0.06400 0.06540 0.06958 Eigenvalues --- 0.08163 0.08389 0.08432 0.09332 0.12303 Eigenvalues --- 0.14647 0.15150 0.15513 0.15904 0.15977 Eigenvalues --- 0.15990 0.16001 0.16006 0.16009 0.16013 Eigenvalues --- 0.16042 0.16110 0.16177 0.16476 0.16776 Eigenvalues --- 0.17343 0.19567 0.21635 0.22113 0.22218 Eigenvalues --- 0.22871 0.23161 0.23280 0.24078 0.24095 Eigenvalues --- 0.24653 0.24840 0.24914 0.25010 0.25111 Eigenvalues --- 0.25649 0.25886 0.26390 0.27004 0.27874 Eigenvalues --- 0.28787 0.29534 0.30080 0.31582 0.31841 Eigenvalues --- 0.32723 0.33306 0.33733 0.34509 0.34525 Eigenvalues --- 0.34599 0.34703 0.34882 0.35020 0.35228 Eigenvalues --- 0.35486 0.35492 0.35580 0.35618 0.35672 Eigenvalues --- 0.35754 0.35800 0.36065 0.36075 0.36574 Eigenvalues --- 0.37132 0.40691 0.41718 0.42337 0.42695 Eigenvalues --- 0.42985 0.43741 0.44346 0.46090 0.46656 Eigenvalues --- 0.46764 0.46980 0.47641 0.47882 0.48023 Eigenvalues --- 0.48381 0.49311 0.50068 0.50599 0.52267 Eigenvalues --- 0.52584 0.53725 0.55700 0.56560 0.61405 Eigenvalues --- 0.63943 0.67263 1.32867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-4.41545050D-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: 0.35563 0.64437 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005207 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 -0.00000 0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65831 0.00000 -0.00000 0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 -0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50123 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-0.00000 2.04653 R32 2.58424 0.00000 -0.00000 0.00000 0.00000 2.58424 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 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 -0.00000 -0.00000 0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.105298D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763091 -1.701452 2.596202 2 9 0 -3.549689 -0.999402 1.766643 3 9 0 -6.991885 -0.956863 -1.398843 4 8 0 -0.814836 0.236311 -1.265783 5 7 0 -2.119033 2.019091 0.700568 6 7 0 1.555733 -1.052747 0.249908 7 7 0 -1.848848 2.725693 -0.421737 8 7 0 -3.658606 3.572125 0.623467 9 7 0 8.632995 0.990676 -1.670337 10 6 0 -1.514115 -0.222445 -0.134679 11 6 0 -0.878731 -1.580950 0.288755 12 6 0 -1.367029 0.817481 1.003876 13 6 0 -2.998753 -0.433059 -0.467700 14 6 0 -0.818902 -2.561924 -0.886645 15 6 0 0.489458 -1.408506 0.897805 16 6 0 -3.943045 -0.805892 0.487408 17 6 0 -3.470908 -0.247749 -1.767057 18 6 0 2.658959 -0.984303 1.074904 19 6 0 -5.286152 -0.988185 0.208280 20 6 0 -4.810077 -0.420046 -2.100265 21 6 0 -3.203597 2.529753 1.300463 22 6 0 2.417494 -1.300441 2.383289 23 6 0 -5.695421 -0.787358 -1.100566 24 6 0 3.953995 -0.573951 0.498520 25 6 0 -2.799178 3.644527 -0.422066 26 6 0 5.152188 -0.726477 1.207425 27 6 0 3.990390 -0.016978 -0.785703 28 6 0 6.357594 -0.323698 0.655669 29 6 0 5.190404 0.387303 -1.349019 30 6 0 6.379627 0.236321 -0.627147 31 6 0 7.625808 0.653229 -1.204203 32 1 0 -1.530264 -1.997729 1.061584 33 1 0 -0.312856 1.081539 1.107242 34 1 0 -1.734965 0.429376 1.952512 35 1 0 -0.160212 -2.178903 -1.666837 36 1 0 -1.815028 -2.714679 -1.308657 37 1 0 -0.436380 -3.527157 -0.546786 38 1 0 -1.012608 1.183138 -1.366245 39 1 0 -2.758073 0.032882 -2.532532 40 1 0 -5.983067 -1.274456 0.985476 41 1 0 -5.163991 -0.273760 -3.113419 42 1 0 -3.612905 2.120650 2.212715 43 1 0 3.102394 -1.307246 3.218163 44 1 0 -2.866851 4.390485 -1.200687 45 1 0 5.152720 -1.174129 2.194965 46 1 0 3.064089 0.097092 -1.336016 47 1 0 7.280616 -0.446581 1.210562 48 1 0 5.210048 0.820211 -2.342701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447596 0.000000 3 F 8.755253 4.676626 0.000000 4 O 4.599968 4.266382 6.292639 0.000000 5 N 5.073708 3.506365 6.083463 2.957325 0.000000 6 N 2.560116 5.326224 8.705707 3.094928 4.810736 7 N 5.960687 4.643080 6.400530 2.824645 1.353460 8 N 7.159169 4.713552 5.975970 4.773254 2.188183 9 N 9.348064 12.813705 15.748127 9.486529 11.058252 10 C 3.851083 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107470 6.372451 2.392301 3.829914 12 C 3.663050 2.940558 6.368702 2.407079 1.449612 13 C 5.014756 2.369928 4.133582 2.419605 2.855135 14 C 3.920884 4.115654 6.398773 2.823806 5.019490 15 C 1.745062 4.151741 7.838946 3.014584 4.311792 16 C 5.234191 1.352264 3.588337 3.734375 3.369420 17 C 6.251241 3.613616 3.610499 2.745962 3.613212 18 C 2.534357 6.247082 9.962880 4.363022 5.655945 19 C 6.542496 2.333222 2.343790 4.864660 4.395077 20 C 7.399932 4.108187 2.353817 4.133898 4.586477 21 C 5.942781 3.576596 5.813250 4.189472 1.340496 22 C 1.715573 6.006509 10.146871 5.111290 5.867787 23 C 7.497602 3.587481 1.341089 4.989520 4.889867 24 C 3.981632 7.621969 11.115705 5.148887 6.606540 25 C 7.097830 5.188428 6.301244 4.033040 2.089245 26 C 4.705682 8.724097 12.422730 6.530627 7.788819 27 C 4.968923 8.020749 11.039461 4.835786 6.609057 28 C 6.079666 9.992251 13.521483 7.446431 8.794537 29 C 6.287191 9.381872 12.256322 6.007714 7.764755 30 C 6.759469 10.288273 13.446804 7.222752 8.784550 31 C 8.190512 11.681132 14.707387 8.451159 10.022757 32 H 2.775304 2.360475 6.080000 3.304452 4.075761 33 H 3.334621 3.904127 7.419230 2.568588 2.075251 34 H 3.345900 2.317148 6.386584 3.352810 2.059628 35 H 4.387932 4.966746 6.945284 2.534292 5.202379 36 H 4.787614 3.925391 5.467897 3.116178 5.151503 37 H 3.827571 4.629708 7.092747 3.850178 5.928582 38 H 5.212960 4.584239 6.350781 0.972465 2.488918 39 H 6.458361 4.491678 4.493329 2.328564 3.847900 40 H 6.948914 2.570449 2.608363 5.836197 5.085212 41 H 8.352746 5.191101 2.597613 4.752797 5.392164 42 H 5.822789 3.152412 5.825114 4.845605 2.128041 43 H 2.452463 6.815562 11.105584 6.150856 6.683271 44 H 8.043913 6.190492 6.756426 4.633807 3.130097 45 H 4.439358 8.714695 12.667047 7.041153 8.081353 46 H 4.898131 7.387208 10.111250 3.882057 5.891223 47 H 6.780327 10.858653 14.518047 8.493230 9.731035 48 H 7.108233 9.845339 12.366731 6.148164 8.025848 6 7 8 9 10 6 N 0.000000 7 N 5.130193 0.000000 8 N 6.979851 2.254800 0.000000 9 N 7.612527 10.697585 12.767493 0.000000 10 C 3.203322 2.980934 4.424070 10.334107 0.000000 11 C 2.491409 4.471364 5.864633 10.046105 1.558379 12 C 3.550880 2.430184 3.603346 10.352869 1.548996 13 C 4.652130 3.361861 4.203278 11.780107 1.536037 14 C 3.034511 5.407016 6.926104 10.127858 2.553808 15 C 1.297412 4.929551 6.487556 8.869534 2.546973 16 C 5.509437 4.205270 4.389356 12.885663 2.574316 17 C 5.475699 3.644492 4.510130 12.167478 2.548398 18 C 1.379280 6.026967 7.802337 6.864838 4.411130 19 C 6.842315 5.099496 4.859806 14.184066 3.864225 20 C 6.815214 4.634868 4.968101 13.523726 3.842647 21 C 6.048899 2.199934 1.323592 12.300379 3.533918 22 C 2.314152 6.502277 7.984853 7.766181 4.791637 23 C 7.380612 5.253424 5.111360 14.449552 4.328439 24 C 2.458194 6.738510 8.669329 5.389345 5.515862 25 C 6.440588 1.321886 1.355359 11.802360 4.085028 26 C 3.736011 7.974093 9.820849 4.831786 6.818716 27 C 2.841279 6.461534 8.565895 4.832362 5.546677 28 C 4.873810 8.820730 10.747220 3.509321 7.911934 29 C 4.223878 7.475226 9.609307 3.509806 6.840833 30 C 5.069604 8.599242 10.651655 2.595181 7.922383 31 C 6.470751 9.730184 11.798235 1.159990 9.243857 32 H 3.327940 4.961093 5.978717 10.940100 2.140779 33 H 2.963413 2.720348 4.198941 9.367575 2.164663 34 H 3.990518 3.305011 3.917094 10.997031 2.197729 35 H 2.808310 5.334495 7.110456 9.347018 2.829892 36 H 4.068559 5.512297 6.830504 11.091513 2.771281 37 H 3.275048 6.411617 7.883656 10.194446 3.500352 38 H 3.769284 1.992704 4.082588 9.652315 1.934923 39 H 5.246855 3.540251 4.826751 11.463734 2.713360 40 H 7.577844 5.922263 5.387348 15.027090 4.725781 41 H 7.554699 5.218433 5.569680 13.929757 4.711382 42 H 6.374785 3.227741 2.152807 12.896396 3.924956 43 H 3.356706 7.350393 8.732230 7.730810 5.807797 44 H 7.161860 2.101101 2.150378 12.001073 4.923961 45 H 4.091002 8.430759 10.130943 5.633760 7.125983 46 H 2.472331 5.646450 7.817292 5.650043 4.743972 47 H 5.836487 9.801777 11.668816 3.492021 8.899843 48 H 4.856297 7.559695 9.748037 3.492520 7.153801 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910868 3.075603 0.000000 15 C 1.507521 2.900485 3.870881 2.495284 0.000000 16 C 3.167049 3.088356 1.393887 3.838221 4.492066 17 C 3.566955 3.638556 1.394847 3.628176 4.912570 18 C 3.672774 4.411354 5.890093 4.293260 2.217667 19 C 4.447831 4.387816 2.448940 4.861258 5.831791 20 C 4.744533 4.798097 2.438510 4.689348 6.168512 21 C 4.829745 2.528403 3.456387 6.032859 5.413933 22 C 3.915464 4.550933 6.181927 4.770541 2.436321 23 C 5.075481 5.073378 2.792502 5.193774 6.529322 24 C 4.940981 5.523112 7.020978 5.352688 3.585935 25 C 5.612396 3.475133 4.082722 6.531260 6.171736 26 C 6.160037 6.702643 8.326462 6.588468 4.722507 27 C 5.225783 5.709715 7.008735 5.442080 4.126388 28 C 7.353890 7.816222 9.424178 7.674013 5.972475 29 C 6.587164 6.980050 8.277198 6.709955 5.511084 30 C 7.538243 7.937799 9.403590 7.727635 6.302779 31 C 8.918950 9.261410 10.705315 9.041636 7.719889 32 H 1.093373 2.820529 2.635025 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184075 2.624480 34 H 2.746386 1.088997 2.863281 4.224672 3.072177 35 H 2.167523 4.191352 3.541641 1.090540 2.755535 36 H 2.171110 4.245546 2.704478 1.092564 3.447495 37 H 2.163683 4.706011 4.018140 1.092475 2.726298 38 H 3.224458 2.424210 2.713715 3.780612 3.754830 39 H 3.754469 3.880307 2.130390 3.633504 4.938752 40 H 5.160776 5.067973 3.424295 5.641898 6.474507 41 H 5.625565 5.706123 3.422494 5.392032 7.024176 42 H 4.987904 2.864176 3.752764 6.272080 5.568960 43 H 4.950324 5.421557 7.181489 5.813796 3.495962 44 H 6.467541 4.458242 4.880701 7.254564 7.021166 45 H 6.338575 6.920428 8.607292 6.861673 4.845984 46 H 4.582743 5.062495 6.147608 4.727570 3.726326 47 H 8.289238 8.741987 10.415478 8.629898 6.866072 48 H 7.054315 7.379534 8.512975 7.064501 6.144269 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630493 6.796655 0.000000 19 C 1.383863 2.783039 7.992236 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512032 4.146764 6.838788 4.231523 4.779858 22 C 6.655479 7.280577 1.367523 8.010888 8.550738 23 C 2.364916 2.384082 8.635226 1.385969 1.384973 24 C 7.900453 7.769713 1.475712 9.253980 9.142556 25 C 4.684208 4.172533 7.311515 5.295695 4.835371 26 C 9.124034 9.134249 2.510025 10.489314 10.501496 27 C 8.073574 7.529095 2.484006 9.380057 8.907230 28 C 10.313291 10.122984 3.780484 11.671268 11.503100 29 C 9.392341 8.694618 3.763632 10.680607 10.061103 30 C 10.434845 9.928079 4.269693 11.759581 11.305324 31 C 11.782570 11.147452 5.704861 13.092290 12.514235 32 H 2.751665 3.850939 4.310081 3.981707 4.821155 33 H 4.138220 4.472348 3.619452 5.461278 5.724321 34 H 2.923703 4.160191 4.698431 4.202708 5.157793 35 H 4.564620 3.834072 4.109980 5.586513 4.990259 36 H 3.376058 3.006295 5.356503 4.163001 3.855165 37 H 4.557580 4.631623 4.321701 5.526010 5.585396 38 H 3.997465 2.872512 4.912985 5.045488 4.186854 39 H 3.350781 1.082977 6.587299 3.865981 2.145394 40 H 2.151584 3.865424 8.647358 1.082440 3.409944 41 H 3.839248 2.163307 8.901992 3.399854 1.083114 42 H 3.413258 4.633365 7.090249 4.059849 5.146859 43 H 7.572754 8.317647 2.212348 8.917898 9.574967 44 H 5.568679 4.711568 8.037490 6.063686 5.265603 45 H 9.261981 9.535342 2.740331 10.627865 10.875428 46 H 7.296587 6.558269 2.673216 8.560911 7.928051 47 H 11.252672 11.158002 4.654811 12.618302 12.535834 48 H 9.717657 8.765324 4.630805 10.952078 10.099501 21 22 23 24 25 21 C 0.000000 22 C 6.887638 0.000000 23 C 4.793470 8.844201 0.000000 24 C 7.842653 2.537908 9.783346 0.000000 25 C 2.091263 7.715983 5.337621 8.015509 0.000000 26 C 8.968323 3.031607 11.090588 1.400527 9.218738 27 C 7.911471 3.763481 9.721500 1.400276 7.722505 28 C 9.998715 4.411699 12.189114 2.421695 10.037668 29 C 9.059200 4.946477 10.951838 2.422007 8.677683 30 C 10.040602 5.207962 12.127606 2.794165 9.793282 31 C 11.272564 6.619174 13.399298 4.229356 10.873819 32 H 4.832721 4.221127 4.846485 5.693969 5.970461 33 H 3.238988 3.841475 6.110581 4.617056 3.884519 34 H 2.644547 4.518932 5.146547 5.956931 4.136226 35 H 6.343383 4.880551 5.735469 4.918470 6.513519 36 H 6.019941 5.791785 4.337662 6.413286 6.495698 37 H 6.910570 4.657059 5.955727 5.393466 7.551914 38 H 3.704745 5.656215 5.087453 5.588547 3.184610 39 H 4.596162 7.261511 3.369174 7.389681 4.183268 40 H 4.721936 8.516101 2.161383 9.973617 6.026169 41 H 5.584370 9.420551 2.144243 9.811926 5.309303 42 H 1.080325 6.935321 4.875574 8.213241 3.150623 43 H 7.626641 1.079884 9.814442 2.942686 8.520556 44 H 3.135518 8.553118 5.900923 8.605631 1.080409 45 H 9.184057 2.744610 11.344262 2.162193 9.659242 46 H 7.221686 4.025470 8.807196 2.146568 6.913573 47 H 10.898870 5.074872 13.184650 3.404355 11.000222 48 H 9.326554 5.884770 11.093081 3.404982 8.707084 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803860 6.149266 8.073751 7.527733 8.391017 33 H 5.757227 4.827826 6.831801 6.066387 6.965043 34 H 7.023106 6.362133 8.230336 7.672198 8.516954 35 H 6.212287 4.762123 7.163631 5.942686 7.048671 36 H 7.669792 6.422924 8.738828 7.661593 8.736431 37 H 6.492546 5.654620 7.606978 6.901251 7.786409 38 H 6.948030 5.177576 7.789645 6.253880 7.489183 39 H 8.782718 6.971059 9.663703 8.043918 9.336458 40 H 11.150939 10.207261 12.381624 11.535067 12.558631 41 H 11.193667 9.449174 12.122518 10.524429 11.819342 42 H 9.270577 8.448081 10.383163 9.653430 10.557756 43 H 2.929507 4.299334 4.257941 5.300041 5.282922 44 H 9.812609 8.162089 10.524256 8.998158 10.152999 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797706 0.000000 33 H 8.279409 3.311503 0.000000 34 H 9.881247 2.593548 1.778255 0.000000 35 H 8.298019 3.058455 4.283608 4.731031 0.000000 36 H 10.024127 2.492618 4.743876 4.530642 1.775885 37 H 9.105312 2.474386 4.898075 4.856641 1.774421 38 H 8.656171 4.034877 2.572570 3.479096 3.481416 39 H 10.486863 4.306804 4.508517 4.617313 3.519987 40 H 13.918051 4.511803 6.141403 4.678095 6.462076 41 H 12.964698 5.797127 6.571478 6.157619 5.546168 42 H 11.837962 4.756421 3.632100 2.540625 6.742268 43 H 6.622844 5.156465 4.671853 5.293182 5.938654 44 H 11.138357 6.907503 4.774783 5.187891 7.120397 45 H 4.583639 6.828261 6.011962 7.076031 6.644571 46 H 4.597385 5.589708 4.282803 5.827156 3.960519 47 H 2.675786 8.947618 7.746395 9.088371 8.163718 48 H 2.675810 8.059886 6.517122 8.175257 6.187986 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979971 4.815644 0.000000 39 H 3.152189 4.691196 2.393734 0.000000 40 H 4.970899 6.179662 6.022941 4.948343 0.000000 41 H 4.520044 6.286692 4.733830 2.493973 4.298048 42 H 6.246025 7.042932 4.522105 5.254225 4.318626 43 H 6.830374 5.623679 6.644702 8.319346 9.355831 44 H 7.183407 8.308058 3.708464 4.557888 6.825076 45 H 7.949728 6.655221 7.500013 9.294447 11.201726 46 H 5.631393 5.100131 4.218989 5.944186 9.440418 47 H 9.706775 8.492953 8.835920 10.724548 13.291401 48 H 7.931986 7.348950 6.309250 8.009175 11.863820 41 42 43 44 45 41 H 0.000000 42 H 6.042084 0.000000 43 H 10.463754 7.606356 0.000000 44 H 5.539908 4.166540 9.360677 0.000000 45 H 11.637187 9.364404 2.295319 10.334839 0.000000 46 H 8.426031 7.827550 4.765939 7.323086 4.294904 47 H 13.175543 11.236717 4.714737 11.497061 2.454856 48 H 10.459994 10.014364 6.315971 8.904345 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833758 0.0627198 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9425433250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9004260389 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= 0.000001 -0.000004 -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 4.00D-15 for 3026. 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 4.00D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 1629 979. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000583 -0.000003484 -0.000002277 2 9 0.000000386 -0.000002281 -0.000000413 3 9 -0.000000363 0.000001976 0.000000432 4 8 -0.000000288 0.000001666 0.000000603 5 7 0.000000220 -0.000000816 0.000003288 6 7 0.000000052 -0.000000317 -0.000001660 7 7 -0.000000039 0.000000462 0.000004201 8 7 0.000000212 -0.000000713 0.000005663 9 7 -0.000000282 0.000001943 -0.000000579 10 6 -0.000000033 0.000000163 0.000000117 11 6 0.000000052 -0.000000384 -0.000001725 12 6 0.000000220 -0.000001238 0.000001483 13 6 -0.000000152 0.000000624 0.000000295 14 6 -0.000000275 0.000001141 -0.000003055 15 6 0.000000130 -0.000001270 -0.000001819 16 6 0.000000115 -0.000000556 -0.000000123 17 6 -0.000000407 0.000002385 0.000000621 18 6 0.000000247 -0.000001514 -0.000001748 19 6 0.000000063 -0.000000163 0.000000063 20 6 -0.000000473 0.000002877 0.000000643 21 6 0.000000422 -0.000001742 0.000004096 22 6 0.000000504 -0.000003238 -0.000002172 23 6 -0.000000256 0.000001582 0.000000392 24 6 0.000000084 -0.000000795 -0.000001527 25 6 0.000000026 0.000000697 0.000005519 26 6 0.000000249 -0.000001754 -0.000001992 27 6 -0.000000171 0.000000869 -0.000000803 28 6 0.000000196 -0.000001069 -0.000001756 29 6 -0.000000294 0.000001630 -0.000000596 30 6 -0.000000131 0.000000589 -0.000001010 31 6 -0.000000316 0.000001319 -0.000000736 32 1 0.000000194 -0.000001365 -0.000002170 33 1 0.000000266 -0.000001469 0.000001612 34 1 0.000000480 -0.000002566 0.000001097 35 1 -0.000000432 0.000002162 -0.000002713 36 1 -0.000000374 0.000001740 -0.000003032 37 1 -0.000000218 0.000000694 -0.000004401 38 1 -0.000000241 0.000001780 0.000001900 39 1 -0.000000551 0.000003351 0.000000787 40 1 0.000000191 -0.000001153 -0.000000187 41 1 -0.000000706 0.000004185 0.000000937 42 1 0.000000599 -0.000002828 0.000003724 43 1 0.000000699 -0.000004377 -0.000002312 44 1 -0.000000141 0.000001619 0.000006534 45 1 0.000000484 -0.000003069 -0.000002628 46 1 -0.000000289 0.000001646 -0.000000449 47 1 0.000000263 -0.000001841 -0.000002145 48 1 -0.000000505 0.000002902 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006534 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000032 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 123 124 125 127 202 DE= -1.20D-10 DEPred=-1.11D-10 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00273 0.00338 0.00483 0.00505 0.00567 Eigenvalues --- 0.00823 0.01012 0.01205 0.01499 0.01510 Eigenvalues --- 0.01720 0.01856 0.01923 0.02082 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02222 0.02230 0.02246 0.02254 Eigenvalues --- 0.02267 0.02279 0.02287 0.02322 0.02480 Eigenvalues --- 0.02516 0.02612 0.02789 0.03683 0.03975 Eigenvalues --- 0.05021 0.05169 0.05316 0.05518 0.05621 Eigenvalues --- 0.05700 0.06002 0.06399 0.06540 0.06942 Eigenvalues --- 0.08165 0.08404 0.08432 0.09332 0.12298 Eigenvalues --- 0.14645 0.15149 0.15514 0.15903 0.15978 Eigenvalues --- 0.15990 0.16001 0.16006 0.16009 0.16013 Eigenvalues --- 0.16043 0.16111 0.16178 0.16478 0.16770 Eigenvalues --- 0.17339 0.19570 0.21624 0.22111 0.22218 Eigenvalues --- 0.22872 0.23162 0.23280 0.24079 0.24096 Eigenvalues --- 0.24655 0.24845 0.24914 0.25010 0.25110 Eigenvalues --- 0.25651 0.25888 0.26388 0.26998 0.27888 Eigenvalues --- 0.28787 0.29537 0.30093 0.31585 0.31850 Eigenvalues --- 0.32723 0.33306 0.33737 0.34509 0.34525 Eigenvalues --- 0.34599 0.34705 0.34882 0.35028 0.35239 Eigenvalues --- 0.35487 0.35492 0.35580 0.35618 0.35673 Eigenvalues --- 0.35754 0.35800 0.36065 0.36076 0.36586 Eigenvalues --- 0.37148 0.40692 0.41722 0.42339 0.42698 Eigenvalues --- 0.42987 0.43740 0.44346 0.46091 0.46664 Eigenvalues --- 0.46769 0.46981 0.47642 0.47884 0.48028 Eigenvalues --- 0.48402 0.49309 0.50080 0.50611 0.52268 Eigenvalues --- 0.52596 0.53727 0.55706 0.56560 0.61410 Eigenvalues --- 0.63942 0.67420 1.32898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.90193630D-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: 0.91316 0.08684 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 3.29769 0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 -0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 -0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 -0.00000 0.00000 -0.00000 2.60646 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50123 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0.00000 3.13966 D98 -0.00228 -0.00000 -0.00000 0.00000 0.00000 -0.00228 D99 -0.00228 0.00000 -0.00000 0.00000 0.00000 -0.00228 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13064 -0.00000 0.00000 -0.00000 -0.00000 -3.13064 D102 0.02405 0.00000 0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 -0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11917 0.00000 0.00000 0.00000 0.00000 -3.11917 D105 3.13281 0.00000 -0.00000 0.00000 0.00000 3.13281 D106 -0.00624 0.00000 -0.00000 0.00000 0.00000 -0.00624 D107 -0.00719 -0.00000 -0.00000 -0.00000 -0.00000 -0.00719 D108 3.13695 0.00000 0.00000 -0.00000 -0.00000 3.13695 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 3.12347 -0.00000 0.00000 -0.00000 -0.00000 3.12347 D112 -0.01142 -0.00000 -0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 0.00000 -0.00000 0.00000 0.00000 3.14001 D116 0.00044 -0.00000 -0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 -0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 -0.00000 -0.00000 0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 -0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.846316D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763094 -1.701456 2.596204 2 9 0 -3.549691 -0.999399 1.766644 3 9 0 -6.991882 -0.956877 -1.398849 4 8 0 -0.814835 0.236313 -1.265781 5 7 0 -2.119037 2.019096 0.700565 6 7 0 1.555732 -1.052739 0.249912 7 7 0 -1.848850 2.725697 -0.421740 8 7 0 -3.658610 3.572130 0.623461 9 7 0 8.632996 0.990671 -1.670341 10 6 0 -1.514116 -0.222442 -0.134677 11 6 0 -0.878731 -1.580945 0.288760 12 6 0 -1.367032 0.817487 1.003876 13 6 0 -2.998753 -0.433058 -0.467699 14 6 0 -0.818902 -2.561922 -0.886637 15 6 0 0.489458 -1.408501 0.897810 16 6 0 -3.943046 -0.805892 0.487407 17 6 0 -3.470906 -0.247753 -1.767057 18 6 0 2.658960 -0.984302 1.074906 19 6 0 -5.286151 -0.988190 0.208278 20 6 0 -4.810074 -0.420054 -2.100267 21 6 0 -3.203601 2.529759 1.300458 22 6 0 2.417498 -1.300447 2.383290 23 6 0 -5.695419 -0.787367 -1.100570 24 6 0 3.953996 -0.573950 0.498521 25 6 0 -2.799180 3.644530 -0.422071 26 6 0 5.152191 -0.726494 1.207418 27 6 0 3.990388 -0.016960 -0.785695 28 6 0 6.357597 -0.323716 0.655661 29 6 0 5.190402 0.387319 -1.349013 30 6 0 6.379627 0.236320 -0.627149 31 6 0 7.625809 0.653226 -1.204206 32 1 0 -1.530264 -1.997722 1.061590 33 1 0 -0.312860 1.081546 1.107244 34 1 0 -1.734969 0.429383 1.952512 35 1 0 -0.160212 -2.178904 -1.666830 36 1 0 -1.815029 -2.714679 -1.308648 37 1 0 -0.436380 -3.527154 -0.546776 38 1 0 -1.012608 1.183140 -1.366245 39 1 0 -2.758071 0.032879 -2.532532 40 1 0 -5.983067 -1.274461 0.985473 41 1 0 -5.163986 -0.273772 -3.113422 42 1 0 -3.612911 2.120657 2.212711 43 1 0 3.102400 -1.307257 3.218162 44 1 0 -2.866852 4.390488 -1.200693 45 1 0 5.152725 -1.174159 2.194951 46 1 0 3.064085 0.097122 -1.336001 47 1 0 7.280622 -0.446613 1.210546 48 1 0 5.210044 0.820240 -2.342689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755255 4.676626 0.000000 4 O 4.599971 4.266383 6.292640 0.000000 5 N 5.073720 3.506367 6.083467 2.957326 0.000000 6 N 2.560116 5.326224 8.705705 3.094926 4.810736 7 N 5.960698 4.643083 6.400536 2.824646 1.353460 8 N 7.159182 4.713556 5.975980 4.773255 2.188183 9 N 9.348064 12.813707 15.748125 9.486529 11.058257 10 C 3.851088 2.891756 5.669519 1.406714 2.467398 11 C 2.834504 3.107469 6.372448 2.392301 3.829914 12 C 3.663061 2.940559 6.368704 2.407079 1.449612 13 C 5.014761 2.369928 4.133582 2.419605 2.855136 14 C 3.920880 4.115651 6.398766 2.823807 5.019491 15 C 1.745062 4.151742 7.838945 3.014584 4.311795 16 C 5.234196 1.352264 3.588337 3.734376 3.369422 17 C 6.251244 3.613616 3.610499 2.745962 3.613214 18 C 2.534357 6.247086 9.962879 4.363023 5.655951 19 C 6.542500 2.333222 2.343790 4.864660 4.395080 20 C 7.399934 4.108187 2.353817 4.133898 4.586480 21 C 5.942794 3.576599 5.813257 4.189473 1.340496 22 C 1.715573 6.006515 10.146873 5.111293 5.867800 23 C 7.497605 3.587481 1.341089 4.989520 4.889871 24 C 3.981632 7.621972 11.115704 5.148887 6.606545 25 C 7.097841 5.188432 6.301253 4.033041 2.089245 26 C 4.705683 8.724102 12.422729 6.530629 7.788833 27 C 4.968923 8.020749 11.039459 4.835783 6.609052 28 C 6.079666 9.992256 13.521482 7.446432 8.794549 29 C 6.287191 9.381872 12.256320 6.007712 7.764751 30 C 6.759469 10.288275 13.446802 7.222752 8.784555 31 C 8.190512 11.681135 14.707385 8.451158 10.022762 32 H 2.775303 2.360473 6.079998 3.304452 4.075760 33 H 3.334633 3.904128 7.419232 2.568589 2.075250 34 H 3.345913 2.317149 6.386585 3.352810 2.059628 35 H 4.387928 4.966744 6.945277 2.534293 5.202380 36 H 4.787610 3.925386 5.467889 3.116179 5.151503 37 H 3.827562 4.629704 7.092740 3.850179 5.928582 38 H 5.212966 4.584240 6.350783 0.972465 2.488918 39 H 6.458363 4.491678 4.493329 2.328563 3.847901 40 H 6.948919 2.570448 2.608363 5.836198 5.085216 41 H 8.352748 5.191101 2.597613 4.752797 5.392167 42 H 5.822803 3.152416 5.825120 4.845605 2.128041 43 H 2.452463 6.815570 11.105588 6.150861 6.683287 44 H 8.043924 6.190495 6.756437 4.633808 3.130097 45 H 4.439359 8.714702 12.667047 7.041156 8.081373 46 H 4.898130 7.387205 10.111247 3.882051 5.891208 47 H 6.780328 10.858660 14.518046 8.493233 9.731052 48 H 7.108233 9.845337 12.366728 6.148160 8.025838 6 7 8 9 10 6 N 0.000000 7 N 5.130192 0.000000 8 N 6.979850 2.254800 0.000000 9 N 7.612526 10.697589 12.767499 0.000000 10 C 3.203321 2.980935 4.424071 10.334107 0.000000 11 C 2.491409 4.471365 5.864634 10.046105 1.558379 12 C 3.550881 2.430184 3.603346 10.352873 1.548996 13 C 4.652128 3.361863 4.203281 11.780107 1.536037 14 C 3.034512 5.407017 6.926105 10.127857 2.553808 15 C 1.297412 4.929553 6.487559 8.869534 2.546974 16 C 5.509436 4.205273 4.389361 12.885664 2.574316 17 C 5.475697 3.644495 4.510134 12.167476 2.548398 18 C 1.379280 6.026972 7.802344 6.864838 4.411132 19 C 6.842314 5.099501 4.859813 14.184066 3.864225 20 C 6.815212 4.634873 4.968108 13.523723 3.842647 21 C 6.048900 2.199934 1.323592 12.300385 3.533919 22 C 2.314152 6.502288 7.984866 7.766181 4.791642 23 C 7.380610 5.253429 5.111368 14.449551 4.328439 24 C 2.458194 6.738514 8.669334 5.389345 5.515863 25 C 6.440587 1.321886 1.355359 11.802364 4.085029 26 C 3.736010 7.974105 9.820865 4.831786 6.818719 27 C 2.841280 6.461527 8.565889 4.832362 5.546675 28 C 4.873809 8.820741 10.747234 3.509321 7.911937 29 C 4.223879 7.475220 9.609302 3.509806 6.840831 30 C 5.069603 8.599246 10.651660 2.595181 7.922384 31 C 6.470750 9.730187 11.798240 1.159990 9.243857 32 H 3.327940 4.961093 5.978717 10.940100 2.140779 33 H 2.963414 2.720348 4.198940 9.367581 2.164663 34 H 3.990520 3.305011 3.917095 10.997037 2.197729 35 H 2.808311 5.334497 7.110457 9.347017 2.829893 36 H 4.068560 5.512299 6.830505 11.091512 2.771282 37 H 3.275049 6.411618 7.883657 10.194445 3.500352 38 H 3.769282 1.992705 4.082589 9.652315 1.934924 39 H 5.246851 3.540253 4.826754 11.463731 2.713359 40 H 7.577843 5.922268 5.387355 15.027091 4.725781 41 H 7.554695 5.218438 5.569687 13.929753 4.711382 42 H 6.374786 3.227741 2.152807 12.896402 3.924956 43 H 3.356705 7.350407 8.732248 7.730810 5.807803 44 H 7.161859 2.101101 2.150378 12.001076 4.923962 45 H 4.091000 8.430777 10.130966 5.633760 7.125988 46 H 2.472333 5.646433 7.817275 5.650043 4.743967 47 H 5.836486 9.801794 11.668837 3.492021 8.899847 48 H 4.856297 7.559682 9.748023 3.492520 7.153798 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528223 0.000000 14 C 1.532140 3.910868 3.075600 0.000000 15 C 1.507521 2.900488 3.870881 2.495283 0.000000 16 C 3.167048 3.088357 1.393887 3.838217 4.492066 17 C 3.566953 3.638556 1.394847 3.628173 4.912569 18 C 3.672774 4.411360 5.890095 4.293258 2.217667 19 C 4.447830 4.387817 2.448940 4.861253 5.831790 20 C 4.744531 4.798099 2.438510 4.689344 6.168511 21 C 4.829745 2.528403 3.456389 6.032859 5.413936 22 C 3.915464 4.550944 6.181931 4.770537 2.436321 23 C 5.075479 5.073380 2.792502 5.193768 6.529321 24 C 4.940980 5.523117 7.020979 5.352687 3.585935 25 C 5.612397 3.475133 4.082725 6.531261 6.171738 26 C 6.160036 6.702654 8.326464 6.588461 4.722507 27 C 5.225784 5.709712 7.008734 5.442085 4.126389 28 C 7.353889 7.816232 9.424180 7.674007 5.972474 29 C 6.587164 6.980048 8.277197 6.709959 5.511084 30 C 7.538243 7.937804 9.403590 7.727634 6.302779 31 C 8.918949 9.261414 10.705315 9.041635 7.719889 32 H 1.093373 2.820528 2.635024 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184077 2.624483 34 H 2.746386 1.088997 2.863280 4.224672 3.072181 35 H 2.167523 4.191353 3.541639 1.090540 2.755535 36 H 2.171110 4.245546 2.704476 1.092564 3.447494 37 H 2.163683 4.706011 4.018138 1.092475 2.726296 38 H 3.224458 2.424210 2.713716 3.780613 3.754830 39 H 3.754468 3.880307 2.130390 3.633502 4.938751 40 H 5.160774 5.067974 3.424295 5.641892 6.474507 41 H 5.625563 5.706125 3.422494 5.392027 7.024175 42 H 4.987904 2.864176 3.752765 6.272080 5.568964 43 H 4.950324 5.421570 7.181494 5.813791 3.495962 44 H 6.467542 4.458242 4.880704 7.254566 7.021168 45 H 6.338573 6.920444 8.607295 6.861662 4.845983 46 H 4.582745 5.062484 6.147604 4.727582 3.726327 47 H 8.289236 8.742000 10.415480 8.629890 6.866071 48 H 7.054317 7.379528 8.512972 7.064510 6.144269 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630495 6.796655 0.000000 19 C 1.383864 2.783039 7.992237 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512036 4.146767 6.838795 4.231528 4.779862 22 C 6.655484 7.280580 1.367523 8.010892 8.550740 23 C 2.364916 2.384082 8.635226 1.385969 1.384973 24 C 7.900455 7.769712 1.475712 9.253980 9.142554 25 C 4.684212 4.172538 7.311520 5.295702 4.835379 26 C 9.124037 9.134249 2.510025 10.489316 10.501495 27 C 8.073572 7.529093 2.484006 9.380056 8.907228 28 C 10.313294 10.122984 3.780483 11.671270 11.503099 29 C 9.392340 8.694615 3.763632 10.680606 10.061100 30 C 10.434846 9.928077 4.269692 11.759581 11.305322 31 C 11.782570 11.147450 5.704861 13.092290 12.514233 32 H 2.751664 3.850938 4.310081 3.981706 4.821154 33 H 4.138221 4.472348 3.619459 5.461280 5.724322 34 H 2.923703 4.160191 4.698437 4.202708 5.157793 35 H 4.564617 3.834069 4.109979 5.586509 4.990253 36 H 3.376054 3.006292 5.356502 4.162994 3.855160 37 H 4.557576 4.631620 4.321698 5.526005 5.585392 38 H 3.997467 2.872513 4.912986 5.045490 4.186856 39 H 3.350781 1.082977 6.587297 3.865981 2.145394 40 H 2.151584 3.865424 8.647359 1.082440 3.409944 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413261 4.633366 7.090256 4.059854 5.146862 43 H 7.572760 8.317651 2.212348 8.917903 9.574970 44 H 5.568684 4.711573 8.037494 6.063693 5.265611 45 H 9.261985 9.535342 2.740330 10.627869 10.875428 46 H 7.296583 6.558266 2.673215 8.560907 7.928048 47 H 11.252676 11.158002 4.654811 12.618305 12.535833 48 H 9.717654 8.765321 4.630805 10.952075 10.099497 21 22 23 24 25 21 C 0.000000 22 C 6.887652 0.000000 23 C 4.793476 8.844204 0.000000 24 C 7.842659 2.537908 9.783345 0.000000 25 C 2.091263 7.715995 5.337629 8.015513 0.000000 26 C 8.968339 3.031608 11.090589 1.400527 9.218752 27 C 7.911466 3.763481 9.721498 1.400276 7.722497 28 C 9.998729 4.411699 12.189114 2.421695 10.037681 29 C 9.059196 4.946477 10.951836 2.422007 8.677676 30 C 10.040607 5.207962 12.127605 2.794165 9.793286 31 C 11.272570 6.619174 13.399297 4.229356 10.873823 32 H 4.832721 4.221126 4.846484 5.693969 5.970461 33 H 3.238987 3.841488 6.110583 4.617063 3.884519 34 H 2.644548 4.518945 5.146547 5.956937 4.136226 35 H 6.343384 4.880548 5.735463 4.918469 6.513521 36 H 6.019941 5.791782 4.337655 6.413285 6.495700 37 H 6.910570 4.657051 5.955721 5.393464 7.551916 38 H 3.704746 5.656221 5.087455 5.588548 3.184611 39 H 4.596164 7.261512 3.369174 7.389679 4.183272 40 H 4.721942 8.516105 2.161383 9.973618 6.026176 41 H 5.584375 9.420552 2.144243 9.811924 5.309311 42 H 1.080325 6.935336 4.875579 8.213247 3.150622 43 H 7.626659 1.079884 9.814446 2.942686 8.520572 44 H 3.135517 8.553129 5.900932 8.605634 1.080409 45 H 9.184079 2.744611 11.344263 2.162192 9.659263 46 H 7.221670 4.025469 8.807193 2.146568 6.913555 47 H 10.898890 5.074873 13.184650 3.404355 11.000240 48 H 9.326543 5.884769 11.093078 3.404982 8.707069 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803859 6.149267 8.073750 7.527734 8.391017 33 H 5.757241 4.827823 6.831814 6.066386 6.965049 34 H 7.023119 6.362132 8.230347 7.672197 8.516960 35 H 6.212280 4.762130 7.163625 5.942691 7.048670 36 H 7.669786 6.422930 8.738823 7.661597 8.736431 37 H 6.492535 5.654628 7.606970 6.901257 7.786408 38 H 6.948035 5.177571 7.789649 6.253875 7.489184 39 H 8.782717 6.971056 9.663701 8.043914 9.336455 40 H 11.150942 10.207260 12.381627 11.535066 12.558631 41 H 11.193665 9.449171 12.122515 10.524426 11.819339 42 H 9.270593 8.448077 10.383178 9.653427 10.557763 43 H 2.929508 4.299332 4.257942 5.300040 5.282922 44 H 9.812622 8.162081 10.524268 8.998150 10.153002 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279415 3.311503 0.000000 34 H 9.881252 2.593547 1.778255 0.000000 35 H 8.298018 3.058455 4.283611 4.731032 0.000000 36 H 10.024126 2.492618 4.743877 4.530640 1.775885 37 H 9.105310 2.474386 4.898076 4.856640 1.774421 38 H 8.656171 4.034877 2.572570 3.479096 3.481417 39 H 10.486860 4.306803 4.508517 4.617312 3.519984 40 H 13.918052 4.511801 6.141404 4.678096 6.462071 41 H 12.964694 5.797126 6.571480 6.157620 5.546162 42 H 11.837968 4.756421 3.632100 2.540625 6.742269 43 H 6.622843 5.156465 4.671868 5.293197 5.938649 44 H 11.138360 6.907504 4.774783 5.187891 7.120399 45 H 4.583639 6.828259 6.011982 7.076048 6.644560 46 H 4.597385 5.589710 4.282790 5.827147 3.960534 47 H 2.675785 8.947617 7.746412 9.088386 8.163708 48 H 2.675810 8.059887 6.517115 8.175251 6.187996 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979973 4.815645 0.000000 39 H 3.152188 4.691194 2.393735 0.000000 40 H 4.970892 6.179656 6.022943 4.948343 0.000000 41 H 4.520039 6.286687 4.733832 2.493973 4.298048 42 H 6.246025 7.042931 4.522106 5.254226 4.318632 43 H 6.830370 5.623670 6.644709 8.319349 9.355837 44 H 7.183410 8.308059 3.708465 4.557892 6.825083 45 H 7.949717 6.655204 7.500020 9.294446 11.201730 46 H 5.631405 5.100148 4.218977 5.944182 9.440415 47 H 9.706767 8.492940 8.835927 10.724546 13.291404 48 H 7.931994 7.348962 6.309242 8.009171 11.863817 41 42 43 44 45 41 H 0.000000 42 H 6.042087 0.000000 43 H 10.463757 7.606375 0.000000 44 H 5.539917 4.166540 9.360692 0.000000 45 H 11.637185 9.364428 2.295323 10.334859 0.000000 46 H 8.426028 7.827536 4.765937 7.323067 4.294904 47 H 13.175540 11.236737 4.714739 11.497080 2.454856 48 H 10.459990 10.014354 6.315970 8.904329 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833753 0.0627198 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9419650872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8998478200 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2528 2087. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3610 233. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 3 cycles NFock= 3 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 0.000000569 -0.000003471 -0.000002305 2 9 0.000000409 -0.000002248 -0.000000410 3 9 -0.000000346 0.000002022 0.000000468 4 8 -0.000000341 0.000001715 0.000000578 5 7 0.000000248 -0.000000971 0.000003395 6 7 -0.000000134 -0.000000554 -0.000001570 7 7 -0.000000006 0.000000605 0.000004090 8 7 0.000000191 -0.000000667 0.000005600 9 7 -0.000000511 0.000001866 -0.000000470 10 6 -0.000000063 0.000000222 0.000000191 11 6 0.000000061 -0.000000523 -0.000001773 12 6 0.000000208 -0.000001304 0.000001501 13 6 -0.000000061 0.000000690 0.000000203 14 6 -0.000000284 0.000001176 -0.000003002 15 6 0.000000355 -0.000001095 -0.000001958 16 6 0.000000081 -0.000000571 -0.000000041 17 6 -0.000000351 0.000002378 0.000000582 18 6 0.000000168 -0.000001509 -0.000001865 19 6 0.000000030 -0.000000160 -0.000000013 20 6 -0.000000504 0.000002874 0.000000655 21 6 0.000000392 -0.000001840 0.000004234 22 6 0.000000490 -0.000003203 -0.000002001 23 6 -0.000000256 0.000001535 0.000000428 24 6 0.000000089 -0.000000788 -0.000001574 25 6 0.000000051 0.000000638 0.000005456 26 6 0.000000333 -0.000001776 -0.000001937 27 6 -0.000000177 0.000000884 -0.000000850 28 6 0.000000202 -0.000000970 -0.000001851 29 6 -0.000000149 0.000001548 -0.000000535 30 6 -0.000000016 0.000000658 -0.000001089 31 6 -0.000000285 0.000001326 -0.000000749 32 1 0.000000181 -0.000001346 -0.000002147 33 1 0.000000297 -0.000001521 0.000001600 34 1 0.000000486 -0.000002516 0.000001083 35 1 -0.000000422 0.000002170 -0.000002719 36 1 -0.000000371 0.000001743 -0.000003029 37 1 -0.000000217 0.000000710 -0.000004413 38 1 -0.000000245 0.000001739 0.000001911 39 1 -0.000000591 0.000003385 0.000000796 40 1 0.000000194 -0.000001167 -0.000000202 41 1 -0.000000717 0.000004219 0.000000933 42 1 0.000000573 -0.000002854 0.000003718 43 1 0.000000706 -0.000004328 -0.000002291 44 1 -0.000000135 0.000001638 0.000006524 45 1 0.000000461 -0.000003003 -0.000002591 46 1 -0.000000308 0.000001589 -0.000000466 47 1 0.000000233 -0.000001779 -0.000002106 48 1 -0.000000520 0.000002835 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006524 RMS 0.000001799 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 0.000000086 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 123 124 125 127 203 DE= 4.50D-11 DEPred=-3.85D-12 R=-1.17D+01 Trust test=-1.17D+01 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00305 0.00377 0.00481 0.00506 0.00562 Eigenvalues --- 0.00816 0.00992 0.01205 0.01487 0.01510 Eigenvalues --- 0.01718 0.01855 0.01916 0.02082 0.02102 Eigenvalues --- 0.02151 0.02166 0.02178 0.02196 0.02205 Eigenvalues --- 0.02213 0.02223 0.02229 0.02245 0.02254 Eigenvalues --- 0.02267 0.02279 0.02287 0.02323 0.02480 Eigenvalues --- 0.02517 0.02603 0.02780 0.03683 0.03965 Eigenvalues --- 0.05016 0.05169 0.05325 0.05519 0.05621 Eigenvalues --- 0.05700 0.05998 0.06392 0.06540 0.06951 Eigenvalues --- 0.08164 0.08391 0.08432 0.09332 0.12296 Eigenvalues --- 0.14645 0.15149 0.15508 0.15903 0.15978 Eigenvalues --- 0.15990 0.16001 0.16006 0.16009 0.16013 Eigenvalues --- 0.16042 0.16111 0.16180 0.16477 0.16770 Eigenvalues --- 0.17342 0.19571 0.21663 0.22118 0.22218 Eigenvalues --- 0.22871 0.23160 0.23280 0.24078 0.24094 Eigenvalues --- 0.24646 0.24837 0.24911 0.25012 0.25119 Eigenvalues --- 0.25662 0.25887 0.26393 0.26999 0.27890 Eigenvalues --- 0.28788 0.29537 0.30079 0.31588 0.31844 Eigenvalues --- 0.32723 0.33312 0.33738 0.34509 0.34525 Eigenvalues --- 0.34599 0.34705 0.34882 0.35023 0.35236 Eigenvalues --- 0.35487 0.35492 0.35580 0.35618 0.35673 Eigenvalues --- 0.35754 0.35801 0.36065 0.36076 0.36581 Eigenvalues --- 0.37139 0.40691 0.41720 0.42345 0.42701 Eigenvalues --- 0.42987 0.43740 0.44345 0.46091 0.46658 Eigenvalues --- 0.46762 0.46980 0.47642 0.47883 0.48026 Eigenvalues --- 0.48398 0.49308 0.50072 0.50609 0.52268 Eigenvalues --- 0.52589 0.53727 0.55702 0.56561 0.61405 Eigenvalues --- 0.63945 0.67377 1.32935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.79165158D-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= 3.04672649D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006158 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 -0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63406 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 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 2.61512 -0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 -0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91076 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96069 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 -0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 -0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A44 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A45 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A46 2.07385 -0.00000 0.00000 -0.00000 -0.00000 2.07385 A47 2.20548 0.00000 0.00000 0.00000 0.00000 2.20548 A48 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 A49 2.11168 0.00000 0.00000 0.00000 0.00000 2.11168 A50 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A51 2.06630 -0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12003 0.00000 0.00000 -0.00000 -0.00000 2.12003 A53 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A54 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21416 0.00000 0.00000 -0.00000 -0.00000 2.21416 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11087 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09560 A78 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A81 2.09729 0.00000 0.00000 -0.00000 -0.00000 2.09729 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A84 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14100 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D1 0.00688 0.00000 0.00000 0.00001 0.00001 0.00688 D2 3.13898 0.00000 0.00000 0.00001 0.00001 3.13899 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84308 0.00000 0.00000 0.00001 0.00001 -2.84307 D6 -0.75733 -0.00000 0.00000 0.00001 0.00001 -0.75733 D7 1.35588 -0.00000 0.00000 0.00001 0.00001 1.35589 D8 3.03743 0.00000 0.00000 -0.00000 -0.00000 3.03743 D9 0.00984 0.00000 0.00000 0.00000 0.00000 0.00984 D10 -1.02798 -0.00000 0.00000 -0.00001 -0.00001 -1.02799 D11 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0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000376 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-6.306201D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763092 -1.701406 2.596212 2 9 0 -3.549701 -0.999458 1.766621 3 9 0 -6.991873 -0.956856 -1.398891 4 8 0 -0.814828 0.236337 -1.265752 5 7 0 -2.119055 2.019084 0.700606 6 7 0 1.555739 -1.052750 0.249907 7 7 0 -1.848848 2.725707 -0.421680 8 7 0 -3.658638 3.572107 0.623494 9 7 0 8.633005 0.990616 -1.670381 10 6 0 -1.514118 -0.222439 -0.134663 11 6 0 -0.878726 -1.580945 0.288760 12 6 0 -1.367051 0.817472 1.003908 13 6 0 -2.998750 -0.433056 -0.467703 14 6 0 -0.818895 -2.561910 -0.886645 15 6 0 0.489463 -1.408495 0.897809 16 6 0 -3.943048 -0.805919 0.487387 17 6 0 -3.470896 -0.247714 -1.767059 18 6 0 2.658963 -0.984287 1.074904 19 6 0 -5.286151 -0.988212 0.208244 20 6 0 -4.810062 -0.420009 -2.100281 21 6 0 -3.203638 2.529725 1.300483 22 6 0 2.417494 -1.300396 2.383296 23 6 0 -5.695412 -0.787353 -1.100600 24 6 0 3.954001 -0.573950 0.498513 25 6 0 -2.799184 3.644534 -0.422016 26 6 0 5.152186 -0.726406 1.207446 27 6 0 3.990406 -0.017062 -0.785747 28 6 0 6.357593 -0.323642 0.655681 29 6 0 5.190421 0.387201 -1.349074 30 6 0 6.379636 0.236291 -0.627174 31 6 0 7.625818 0.653182 -1.204239 32 1 0 -1.530256 -1.997731 1.061588 33 1 0 -0.312881 1.081533 1.107292 34 1 0 -1.734998 0.429353 1.952534 35 1 0 -0.160213 -2.178879 -1.666839 36 1 0 -1.815023 -2.714671 -1.308653 37 1 0 -0.436363 -3.527142 -0.546796 38 1 0 -1.012597 1.183166 -1.366199 39 1 0 -2.758058 0.032941 -2.532522 40 1 0 -5.983071 -1.274508 0.985427 41 1 0 -5.163969 -0.273698 -3.113434 42 1 0 -3.612966 2.120604 2.212718 43 1 0 3.102392 -1.307185 3.218172 44 1 0 -2.866844 4.390506 -1.200625 45 1 0 5.152712 -1.173988 2.195017 46 1 0 3.064111 0.096954 -1.336082 47 1 0 7.280609 -0.446469 1.210597 48 1 0 5.210072 0.820041 -2.342785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447599 0.000000 3 F 8.755266 4.676626 0.000000 4 O 4.599940 4.266381 6.292640 0.000000 5 N 5.073671 3.506384 6.083458 2.957323 0.000000 6 N 2.560116 5.326234 8.705710 3.094924 4.810759 7 N 5.960641 4.643104 6.400540 2.824645 1.353460 8 N 7.159138 4.713577 5.975952 4.773246 2.188183 9 N 9.348066 12.813731 15.748116 9.486527 11.058305 10 C 3.851066 2.891753 5.669519 1.406714 2.467397 11 C 2.834504 3.107459 6.372457 2.392302 3.829914 12 C 3.663017 2.940565 6.368697 2.407078 1.449611 13 C 5.014753 2.369928 4.133583 2.419605 2.855135 14 C 3.920899 4.115626 6.398769 2.823814 5.019491 15 C 1.745063 4.151745 7.838953 3.014572 4.311792 16 C 5.234195 1.352264 3.588337 3.734375 3.369429 17 C 6.251241 3.613616 3.610499 2.745963 3.613200 18 C 2.534357 6.247096 9.962883 4.363006 5.655952 19 C 6.542506 2.333222 2.343790 4.864660 4.395082 20 C 7.399937 4.108187 2.353817 4.133899 4.586465 21 C 5.942755 3.576616 5.813226 4.189464 1.340495 22 C 1.715573 6.006519 10.146879 5.111263 5.867765 23 C 7.497612 3.587480 1.341089 4.989521 4.889863 24 C 3.981633 7.621988 11.115705 5.148876 6.606563 25 C 7.097788 5.188455 6.301247 4.033035 2.089245 26 C 4.705682 8.724108 12.422732 6.530608 7.788809 27 C 4.968925 8.020778 11.039456 4.835792 6.609133 28 C 6.079666 9.992266 13.521481 7.446415 8.794540 29 C 6.287194 9.381903 12.256315 6.007721 7.764835 30 C 6.759471 10.288297 13.446798 7.222748 8.784594 31 C 8.190514 11.681158 14.707379 8.451156 10.022807 32 H 2.775307 2.360461 6.080019 3.304453 4.075757 33 H 3.334569 3.904131 7.419226 2.568588 2.075249 34 H 3.345880 2.317156 6.386577 3.352811 2.059628 35 H 4.387947 4.966720 6.945266 2.534297 5.202380 36 H 4.787625 3.925350 5.467891 3.116196 5.151504 37 H 3.827598 4.629682 7.092753 3.850183 5.928582 38 H 5.212920 4.584245 6.350788 0.972465 2.488914 39 H 6.458357 4.491678 4.493329 2.328566 3.847883 40 H 6.948927 2.570449 2.608363 5.836197 5.085223 41 H 8.352752 5.191101 2.597613 4.752799 5.392147 42 H 5.822775 3.152426 5.825074 4.845595 2.128041 43 H 2.452462 6.815573 11.105593 6.150825 6.683241 44 H 8.043867 6.190521 6.756438 4.633803 3.130097 45 H 4.439357 8.714699 12.667054 7.041127 8.081310 46 H 4.898135 7.387245 10.111244 3.882079 5.891340 47 H 6.780326 10.858663 14.518046 8.493210 9.731018 48 H 7.108236 9.845375 12.366720 6.148181 8.025960 6 7 8 9 10 6 N 0.000000 7 N 5.130203 0.000000 8 N 6.979871 2.254800 0.000000 9 N 7.612526 10.697619 12.767555 0.000000 10 C 3.203331 2.980938 4.424065 10.334120 0.000000 11 C 2.491409 4.471366 5.864632 10.046103 1.558380 12 C 3.550908 2.430183 3.603345 10.352919 1.548996 13 C 4.652134 3.361871 4.203271 11.780111 1.536037 14 C 3.034502 5.407023 6.926098 10.127838 2.553808 15 C 1.297411 4.929541 6.487556 8.869533 2.546971 16 C 5.509444 4.205289 4.389365 12.885674 2.574315 17 C 5.475700 3.644492 4.510103 12.167466 2.548399 18 C 1.379280 6.026955 7.802345 6.864839 4.411130 19 C 6.842321 5.099515 4.859809 14.184072 3.864224 20 C 6.815215 4.634870 4.968070 13.523709 3.842647 21 C 6.048926 2.199934 1.323593 12.300448 3.533912 22 C 2.314152 6.502236 7.984834 7.766183 4.791626 23 C 7.380615 5.253435 5.111344 14.449545 4.328439 24 C 2.458194 6.738512 8.669353 5.389345 5.515867 25 C 6.440599 1.321886 1.355359 11.802400 4.085028 26 C 3.736016 7.974059 9.820837 4.831785 6.818713 27 C 2.841273 6.461595 8.565977 4.832362 5.546699 28 C 4.873814 8.820709 10.747222 3.509321 7.911935 29 C 4.223874 7.475291 9.609397 3.509805 6.840855 30 C 5.069604 8.599266 10.651704 2.595180 7.922395 31 C 6.470750 9.730213 11.798292 1.159990 9.243870 32 H 3.327939 4.961094 5.978715 10.940098 2.140780 33 H 2.963446 2.720342 4.198942 9.367636 2.164663 34 H 3.990554 3.305011 3.917096 10.997091 2.197730 35 H 2.808303 5.334499 7.110447 9.346999 2.829890 36 H 4.068552 5.512312 6.830497 11.091496 2.771284 37 H 3.275029 6.411622 7.883652 10.194411 3.500352 38 H 3.769280 1.992703 4.082579 9.652318 1.934924 39 H 5.246854 3.540241 4.826715 11.463715 2.713362 40 H 7.577850 5.922286 5.387361 15.027102 4.725780 41 H 7.554698 5.218429 5.569638 13.929730 4.711382 42 H 6.374818 3.227741 2.152807 12.896478 3.924948 43 H 3.356706 7.350342 8.732203 7.730816 5.807783 44 H 7.161865 2.101101 2.150378 12.001102 4.923963 45 H 4.091011 8.430692 10.130893 5.633759 7.125971 46 H 2.472320 5.646560 7.817416 5.650042 4.744006 47 H 5.836492 9.801735 11.668795 3.492022 8.899839 48 H 4.856290 7.559799 9.748164 3.492520 7.153831 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526735 2.528221 0.000000 14 C 1.532139 3.910869 3.075598 0.000000 15 C 1.507521 2.900488 3.870883 2.495285 0.000000 16 C 3.167047 3.088357 1.393887 3.838203 4.492070 17 C 3.566965 3.638549 1.394847 3.628187 4.912573 18 C 3.672774 4.411368 5.890094 4.293259 2.217667 19 C 4.447832 4.387815 2.448940 4.861243 5.831797 20 C 4.744543 4.798090 2.438510 4.689356 6.168517 21 C 4.829742 2.528402 3.456375 6.032850 5.413937 22 C 3.915464 4.550919 6.181923 4.770550 2.436321 23 C 5.075487 5.073374 2.792502 5.193769 6.529328 24 C 4.940981 5.523140 7.020981 5.352681 3.585935 25 C 5.612397 3.475132 4.082726 6.531262 6.171729 26 C 6.160043 6.702645 8.326460 6.588483 4.722511 27 C 5.225777 5.709786 7.008745 5.442041 4.126384 28 C 7.353894 7.816235 9.424177 7.674021 5.972477 29 C 6.587158 6.980122 8.277207 6.709917 5.511081 30 C 7.538243 7.937843 9.403594 7.727620 6.302779 31 C 8.918949 9.261458 10.705319 9.041619 7.719889 32 H 1.093373 2.820520 2.635036 2.149406 2.110282 33 H 2.842352 1.091646 3.462438 4.184079 2.624476 34 H 2.746388 1.088997 2.863279 4.224671 3.072191 35 H 2.167523 4.191357 3.541627 1.090540 2.755538 36 H 2.171109 4.245545 2.704473 1.092564 3.447495 37 H 2.163682 4.706010 4.018141 1.092475 2.726298 38 H 3.224457 2.424207 2.713720 3.780620 3.754813 39 H 3.754484 3.880299 2.130390 3.633527 4.938755 40 H 5.160774 5.067974 3.424295 5.641877 6.474513 41 H 5.625578 5.706114 3.422494 5.392047 7.024182 42 H 4.987900 2.864176 3.752745 6.272067 5.568971 43 H 4.950324 5.421537 7.181484 5.813808 3.495962 44 H 6.467543 4.458241 4.880709 7.254569 7.021156 45 H 6.338586 6.920402 8.607287 6.861710 4.845992 46 H 4.582731 5.062598 6.147624 4.727503 3.726319 47 H 8.289244 8.741985 10.415474 8.629918 6.866076 48 H 7.054306 7.379628 8.512987 7.064445 6.144263 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630501 6.796651 0.000000 19 C 1.383864 2.783039 7.992243 0.000000 20 C 2.756205 1.390714 8.135511 2.424625 0.000000 21 C 3.512033 4.146735 6.838806 4.231516 4.779825 22 C 6.655485 7.280572 1.367523 8.010896 8.550737 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900463 7.769707 1.475712 9.253987 9.142550 25 C 4.684226 4.172522 7.311507 5.295713 4.835361 26 C 9.124039 9.134242 2.510026 10.489320 10.501491 27 C 8.073590 7.529090 2.484007 9.380067 8.907221 28 C 10.313298 10.122975 3.780485 11.671274 11.503092 29 C 9.392357 8.694610 3.763632 10.680616 10.061091 30 C 10.434857 9.928070 4.269694 11.759588 11.305313 31 C 11.782582 11.147441 5.704862 13.092296 12.514221 32 H 2.751670 3.850959 4.310082 3.981717 4.821177 33 H 4.138220 4.472343 3.619464 5.461277 5.724315 34 H 2.923703 4.160185 4.698458 4.202705 5.157785 35 H 4.564598 3.834067 4.109983 5.586490 4.990250 36 H 3.376031 3.006315 5.356503 4.162976 3.855179 37 H 4.557568 4.631639 4.321697 5.526002 5.585412 38 H 3.997472 2.872515 4.912962 5.045495 4.186859 39 H 3.350781 1.082977 6.587291 3.865980 2.145393 40 H 2.151584 3.865424 8.647369 1.082440 3.409943 41 H 3.839248 2.163307 8.901988 3.399854 1.083114 42 H 3.413247 4.633329 7.090279 4.059828 5.146816 43 H 7.572759 8.317639 2.212349 8.917907 9.574965 44 H 5.568701 4.711562 8.037473 6.063709 5.265599 45 H 9.261983 9.535336 2.740332 10.627871 10.875428 46 H 7.296608 6.558266 2.673215 8.560923 7.928041 47 H 11.252676 11.157992 4.654812 12.618306 12.535826 48 H 9.717676 8.765316 4.630805 10.952088 10.099486 21 22 23 24 25 21 C 0.000000 22 C 6.887630 0.000000 23 C 4.793448 8.844206 0.000000 24 C 7.842688 2.537909 9.783346 0.000000 25 C 2.091264 7.715947 5.337625 8.015516 0.000000 26 C 8.968325 3.031605 11.090589 1.400527 9.218707 27 C 7.911558 3.763486 9.721499 1.400276 7.722572 28 C 9.998730 4.411698 12.189113 2.421696 10.037650 29 C 9.059293 4.946482 10.951834 2.422008 8.677756 30 C 10.040659 5.207965 12.127603 2.794166 9.793312 31 C 11.272629 6.619177 13.399292 4.229356 10.873855 32 H 4.832715 4.221128 4.846503 5.693969 5.970462 33 H 3.238991 3.841448 6.110577 4.617090 3.884516 34 H 2.644548 4.518936 5.146540 5.956971 4.136226 35 H 6.343374 4.880563 5.735451 4.918465 6.513517 36 H 6.019928 5.791792 4.337656 6.413281 6.495706 37 H 6.910564 4.657074 5.955731 5.393451 7.551916 38 H 3.704737 5.656175 5.087459 5.588533 3.184605 39 H 4.596128 7.261501 3.369173 7.389670 4.183244 40 H 4.721938 8.516115 2.161382 9.973629 6.026193 41 H 5.584330 9.420549 2.144243 9.811916 5.309283 42 H 1.080325 6.935329 4.875538 8.213288 3.150623 43 H 7.626626 1.079884 9.814447 2.942689 8.520510 44 H 3.135518 8.553074 5.900935 8.605627 1.080409 45 H 9.184023 2.744603 11.344266 2.162193 9.659175 46 H 7.221809 4.025477 8.807195 2.146568 6.913687 47 H 10.898864 5.074869 13.184648 3.404355 11.000180 48 H 9.326679 5.884775 11.093075 3.404981 8.707198 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788794 1.385930 2.426238 0.000000 30 C 2.408162 2.407853 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803865 6.149261 8.073754 7.527728 8.391017 33 H 5.757224 4.827917 6.831815 6.066479 6.965098 34 H 7.023122 6.362210 8.230362 7.672276 8.517009 35 H 6.212308 4.762080 7.163644 5.942644 7.048657 36 H 7.669808 6.422890 8.738837 7.661559 8.736419 37 H 6.492562 5.654559 7.606984 6.901190 7.786381 38 H 6.947997 5.177597 7.789619 6.253902 7.489181 39 H 8.782707 6.971046 9.663689 8.043903 9.336442 40 H 11.150949 10.207275 12.381634 11.535081 12.558643 41 H 11.193659 9.449157 12.122504 10.524407 11.819323 42 H 9.270595 8.448175 10.383195 9.653531 10.557827 43 H 2.929501 4.299344 4.257939 5.300051 5.282928 44 H 9.812565 8.162147 10.524224 8.998222 10.153016 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279469 3.311489 0.000000 34 H 9.881305 2.593539 1.778255 0.000000 35 H 8.298002 3.058455 4.283620 4.731035 0.000000 36 H 10.024111 2.492617 4.743878 4.530633 1.775885 37 H 9.105279 2.474389 4.898075 4.856641 1.774421 38 H 8.656173 4.034877 2.572565 3.479093 3.481421 39 H 10.486845 4.306826 4.508512 4.617307 3.519994 40 H 13.918063 4.511808 6.141403 4.678094 6.462050 41 H 12.964674 5.797152 6.571471 6.157610 5.546164 42 H 11.838040 4.756413 3.632106 2.540627 6.742256 43 H 6.622850 5.156466 4.671817 5.293180 5.938668 44 H 11.138382 6.907507 4.774779 5.187891 7.120395 45 H 4.583638 6.828271 6.011924 7.076020 6.644615 46 H 4.597384 5.589699 4.282937 5.827258 3.960439 47 H 2.675786 8.947623 7.746389 9.088383 8.163743 48 H 2.675809 8.059877 6.517240 8.175354 6.187922 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979991 4.815648 0.000000 39 H 3.152229 4.691223 2.393733 0.000000 40 H 4.970865 6.179647 6.022949 4.948342 0.000000 41 H 4.520069 6.286716 4.733833 2.493971 4.298047 42 H 6.246001 7.042922 4.522097 5.254189 4.318613 43 H 6.830383 5.623698 6.644655 8.319333 9.355847 44 H 7.183421 8.308061 3.708460 4.557867 6.825106 45 H 7.949763 6.655271 7.499965 9.294438 11.201736 46 H 5.631334 5.100035 4.219041 5.944175 9.440435 47 H 9.706795 8.492975 8.835884 10.724533 13.291409 48 H 7.931934 7.348864 6.309294 8.009159 11.863835 41 42 43 44 45 41 H 0.000000 42 H 6.042035 0.000000 43 H 10.463750 7.606360 0.000000 44 H 5.539894 4.166541 9.360621 0.000000 45 H 11.637185 9.364388 2.295299 10.334759 0.000000 46 H 8.426011 7.827675 4.765952 7.323194 4.294904 47 H 13.175531 11.236729 4.714731 11.497004 2.454855 48 H 10.459966 10.014493 6.315983 8.904455 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833760 0.0627195 0.0596629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9423956901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9002783976 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= 0.000000 -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 5.11D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2811 2631. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1460 489. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000489 -0.000003294 -0.000002204 2 9 0.000000360 -0.000002305 -0.000000299 3 9 -0.000000300 0.000001978 0.000000450 4 8 -0.000000232 0.000001325 0.000000680 5 7 0.000000069 -0.000000759 0.000002885 6 7 0.000000405 -0.000000027 -0.000001854 7 7 0.000000082 0.000000542 0.000004287 8 7 0.000000288 -0.000001095 0.000005739 9 7 0.000000530 0.000002186 -0.000000971 10 6 0.000000149 0.000000054 0.000000224 11 6 -0.000000046 0.000000111 -0.000001702 12 6 0.000000501 -0.000001350 0.000001632 13 6 -0.000000161 0.000000503 0.000000186 14 6 -0.000000192 0.000001153 -0.000003268 15 6 -0.000000372 -0.000001711 -0.000001565 16 6 0.000000052 -0.000000534 -0.000000100 17 6 -0.000000473 0.000002357 0.000000679 18 6 0.000000310 -0.000001515 -0.000001589 19 6 0.000000056 -0.000000192 0.000000179 20 6 -0.000000428 0.000002850 0.000000692 21 6 0.000000360 -0.000001061 0.000003975 22 6 0.000000557 -0.000003362 -0.000002419 23 6 -0.000000337 0.000001600 0.000000260 24 6 0.000000171 -0.000000849 -0.000001445 25 6 -0.000000121 0.000000542 0.000005749 26 6 0.000000185 -0.000001609 -0.000002092 27 6 -0.000000117 0.000000822 -0.000000925 28 6 0.000000086 -0.000001130 -0.000001780 29 6 -0.000000331 0.000001647 -0.000000529 30 6 -0.000000204 0.000000557 -0.000000981 31 6 -0.000001096 0.000001088 -0.000000365 32 1 0.000000198 -0.000001437 -0.000002211 33 1 0.000000284 -0.000001368 0.000001687 34 1 0.000000449 -0.000002614 0.000000984 35 1 -0.000000480 0.000002118 -0.000002656 36 1 -0.000000357 0.000001729 -0.000003045 37 1 -0.000000219 0.000000662 -0.000004406 38 1 -0.000000305 0.000001976 0.000001834 39 1 -0.000000483 0.000003373 0.000000762 40 1 0.000000207 -0.000001168 -0.000000178 41 1 -0.000000705 0.000004183 0.000000928 42 1 0.000000564 -0.000002835 0.000003701 43 1 0.000000712 -0.000004386 -0.000002311 44 1 -0.000000147 0.000001585 0.000006563 45 1 0.000000499 -0.000003100 -0.000002585 46 1 -0.000000273 0.000001686 -0.000000437 47 1 0.000000306 -0.000001865 -0.000002157 48 1 -0.000000489 0.000002937 -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 0.000001005 RMS 0.000000127 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 123 124 125 127 204 DE= -2.05D-11 DEPred=-6.31D-11 R= 3.25D-01 Trust test= 3.25D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00294 0.00355 0.00483 0.00505 0.00567 Eigenvalues --- 0.00824 0.01003 0.01206 0.01502 0.01511 Eigenvalues --- 0.01719 0.01857 0.01926 0.02082 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02230 0.02246 0.02254 Eigenvalues --- 0.02267 0.02279 0.02287 0.02322 0.02480 Eigenvalues --- 0.02516 0.02622 0.02795 0.03689 0.03976 Eigenvalues --- 0.05027 0.05177 0.05313 0.05519 0.05621 Eigenvalues --- 0.05700 0.06000 0.06402 0.06540 0.06960 Eigenvalues --- 0.08174 0.08417 0.08433 0.09333 0.12306 Eigenvalues --- 0.14646 0.15148 0.15517 0.15904 0.15977 Eigenvalues --- 0.15989 0.16001 0.16006 0.16009 0.16013 Eigenvalues --- 0.16044 0.16111 0.16176 0.16480 0.16751 Eigenvalues --- 0.17338 0.19576 0.21611 0.22109 0.22219 Eigenvalues --- 0.22873 0.23165 0.23278 0.24075 0.24095 Eigenvalues --- 0.24664 0.24852 0.24928 0.25011 0.25109 Eigenvalues --- 0.25650 0.25888 0.26391 0.27002 0.27906 Eigenvalues --- 0.28788 0.29543 0.30097 0.31591 0.31859 Eigenvalues --- 0.32723 0.33314 0.33736 0.34509 0.34525 Eigenvalues --- 0.34599 0.34705 0.34882 0.35023 0.35237 Eigenvalues --- 0.35488 0.35492 0.35580 0.35618 0.35673 Eigenvalues --- 0.35755 0.35801 0.36065 0.36076 0.36587 Eigenvalues --- 0.37132 0.40692 0.41737 0.42358 0.42702 Eigenvalues --- 0.42992 0.43737 0.44343 0.46090 0.46654 Eigenvalues --- 0.46755 0.46979 0.47643 0.47882 0.48025 Eigenvalues --- 0.48384 0.49305 0.50069 0.50587 0.52265 Eigenvalues --- 0.52582 0.53725 0.55712 0.56558 0.61388 Eigenvalues --- 0.63939 0.67115 1.32878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.67851224D-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= 2.93515338D-03 Quartic linear search produced a step of -0.41589. Iteration 1 RMS(Cart)= 0.00002367 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 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 -0.00000 0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 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0.00000 0.00000 2.61910 R35 2.04551 0.00000 0.00000 -0.00000 0.00000 2.04551 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 2.64661 -0.00000 -0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 -0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.262927D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763095 -1.701419 2.596211 2 9 0 -3.549698 -0.999438 1.766628 3 9 0 -6.991872 -0.956874 -1.398881 4 8 0 -0.814830 0.236335 -1.265760 5 7 0 -2.119056 2.019092 0.700593 6 7 0 1.555737 -1.052740 0.249910 7 7 0 -1.848857 2.725709 -0.421699 8 7 0 -3.658642 3.572112 0.623482 9 7 0 8.633008 0.990618 -1.670372 10 6 0 -1.514117 -0.222435 -0.134667 11 6 0 -0.878727 -1.580939 0.288762 12 6 0 -1.367048 0.817483 1.003898 13 6 0 -2.998751 -0.433055 -0.467701 14 6 0 -0.818895 -2.561909 -0.886640 15 6 0 0.489462 -1.408490 0.897811 16 6 0 -3.943046 -0.805911 0.487393 17 6 0 -3.470898 -0.247728 -1.767058 18 6 0 2.658964 -0.984289 1.074906 19 6 0 -5.286150 -0.988210 0.208253 20 6 0 -4.810063 -0.420029 -2.100278 21 6 0 -3.203635 2.529736 1.300474 22 6 0 2.417498 -1.300412 2.383294 23 6 0 -5.695412 -0.787365 -1.100592 24 6 0 3.954002 -0.573949 0.498516 25 6 0 -2.799195 3.644534 -0.422034 26 6 0 5.152191 -0.726444 1.207434 27 6 0 3.990402 -0.017022 -0.785727 28 6 0 6.357598 -0.323679 0.655670 29 6 0 5.190418 0.387243 -1.349051 30 6 0 6.379637 0.236294 -0.627167 31 6 0 7.625819 0.653185 -1.204231 32 1 0 -1.530258 -1.997722 1.061590 33 1 0 -0.312878 1.081547 1.107278 34 1 0 -1.734991 0.429368 1.952528 35 1 0 -0.160208 -2.178882 -1.666833 36 1 0 -1.815021 -2.714668 -1.308651 37 1 0 -0.436366 -3.527140 -0.546786 38 1 0 -1.012603 1.183162 -1.366215 39 1 0 -2.758061 0.032921 -2.532525 40 1 0 -5.983068 -1.274499 0.985440 41 1 0 -5.163972 -0.273729 -3.113432 42 1 0 -3.612956 2.120620 2.212715 43 1 0 3.102398 -1.307211 3.218169 44 1 0 -2.866861 4.390501 -1.200647 45 1 0 5.152720 -1.174058 2.194990 46 1 0 3.064104 0.097023 -1.336050 47 1 0 7.280618 -0.446537 1.210573 48 1 0 5.210065 0.820115 -2.342749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447602 0.000000 3 F 8.755262 4.676626 0.000000 4 O 4.599952 4.266382 6.292640 0.000000 5 N 5.073693 3.506378 6.083462 2.957325 0.000000 6 N 2.560116 5.326231 8.705707 3.094925 4.810755 7 N 5.960665 4.643097 6.400540 2.824648 1.353460 8 N 7.159158 4.713568 5.975960 4.773250 2.188183 9 N 9.348065 12.813727 15.748121 9.486532 11.058305 10 C 3.851075 2.891754 5.669519 1.406714 2.467398 11 C 2.834504 3.107462 6.372452 2.392301 3.829914 12 C 3.663036 2.940564 6.368700 2.407079 1.449611 13 C 5.014757 2.369928 4.133583 2.419605 2.855135 14 C 3.920891 4.115633 6.398764 2.823812 5.019491 15 C 1.745063 4.151744 7.838949 3.014576 4.311796 16 C 5.234196 1.352264 3.588337 3.734376 3.369427 17 C 6.251242 3.613616 3.610499 2.745963 3.613205 18 C 2.534357 6.247094 9.962882 4.363014 5.655960 19 C 6.542504 2.333222 2.343790 4.864661 4.395082 20 C 7.399936 4.108187 2.353817 4.133899 4.586470 21 C 5.942773 3.576608 5.813236 4.189468 1.340495 22 C 1.715573 6.006520 10.146877 5.111275 5.867786 23 C 7.497610 3.587481 1.341089 4.989521 4.889866 24 C 3.981633 7.621985 11.115705 5.148882 6.606567 25 C 7.097811 5.188446 6.301248 4.033039 2.089245 26 C 4.705682 8.724110 12.422731 6.530618 7.788831 27 C 4.968925 8.020770 11.039458 4.835791 6.609113 28 C 6.079666 9.992266 13.521482 7.446425 8.794558 29 C 6.287193 9.381895 12.256318 6.007721 7.764816 30 C 6.759470 10.288293 13.446801 7.222753 8.784594 31 C 8.190514 11.681153 14.707382 8.451161 10.022806 32 H 2.775306 2.360463 6.080010 3.304453 4.075757 33 H 3.334597 3.904131 7.419229 2.568589 2.075250 34 H 3.345895 2.317154 6.386580 3.352810 2.059628 35 H 4.387939 4.966728 6.945267 2.534297 5.202382 36 H 4.787620 3.925361 5.467885 3.116190 5.151502 37 H 3.827583 4.629686 7.092742 3.850182 5.928582 38 H 5.212939 4.584245 6.350786 0.972465 2.488917 39 H 6.458359 4.491678 4.493329 2.328565 3.847889 40 H 6.948925 2.570449 2.608363 5.836198 5.085221 41 H 8.352751 5.191101 2.597613 4.752798 5.392154 42 H 5.822789 3.152420 5.825089 4.845599 2.128041 43 H 2.452463 6.815576 11.105592 6.150840 6.683267 44 H 8.043892 6.190511 6.756437 4.633807 3.130097 45 H 4.439358 8.714703 12.667052 7.041140 8.081346 46 H 4.898133 7.387232 10.111246 3.882071 5.891299 47 H 6.780327 10.858666 14.518047 8.493222 9.731047 48 H 7.108235 9.845365 12.366724 6.148176 8.025926 6 7 8 9 10 6 N 0.000000 7 N 5.130204 0.000000 8 N 6.979868 2.254800 0.000000 9 N 7.612526 10.697627 12.767558 0.000000 10 C 3.203328 2.980938 4.424067 10.334119 0.000000 11 C 2.491409 4.471367 5.864631 10.046104 1.558379 12 C 3.550902 2.430184 3.603346 10.352913 1.548996 13 C 4.652132 3.361868 4.203273 11.780113 1.536037 14 C 3.034504 5.407022 6.926099 10.127840 2.553808 15 C 1.297412 4.929549 6.487560 8.869533 2.546972 16 C 5.509441 4.205284 4.389361 12.885674 2.574316 17 C 5.475698 3.644493 4.510112 12.167472 2.548399 18 C 1.379280 6.026970 7.802354 6.864839 4.411133 19 C 6.842318 5.099511 4.859808 14.184073 3.864225 20 C 6.815213 4.634872 4.968082 13.523716 3.842647 21 C 6.048921 2.199934 1.323593 12.300444 3.533914 22 C 2.314152 6.502263 7.984855 7.766183 4.791634 23 C 7.380613 5.253433 5.111350 14.449549 4.328439 24 C 2.458194 6.738524 8.669359 5.389345 5.515868 25 C 6.440600 1.321886 1.355359 11.802410 4.085028 26 C 3.736014 7.974090 9.820864 4.831786 6.818718 27 C 2.841276 6.461581 8.565957 4.832362 5.546693 28 C 4.873812 8.820737 10.747246 3.509321 7.911939 29 C 4.223876 7.475279 9.609377 3.509806 6.840849 30 C 5.069603 8.599274 10.651706 2.595181 7.922395 31 C 6.470750 9.730221 11.798294 1.159990 9.243869 32 H 3.327940 4.961094 5.978713 10.940099 2.140779 33 H 2.963441 2.720344 4.198942 9.367629 2.164664 34 H 3.990544 3.305011 3.917095 10.997081 2.197729 35 H 2.808304 5.334501 7.110451 9.346999 2.829892 36 H 4.068554 5.512307 6.830496 11.091496 2.771283 37 H 3.275036 6.411622 7.883652 10.194417 3.500352 38 H 3.769282 1.992707 4.082585 9.652325 1.934924 39 H 5.246852 3.540246 4.826727 11.463722 2.713361 40 H 7.577847 5.922280 5.387356 15.027101 4.725781 41 H 7.554695 5.218433 5.569654 13.929739 4.711382 42 H 6.374810 3.227741 2.152807 12.896468 3.924950 43 H 3.356706 7.350375 8.732231 7.730814 5.807793 44 H 7.161868 2.101101 2.150378 12.001118 4.923963 45 H 4.091007 8.430737 10.130936 5.633760 7.125980 46 H 2.472325 5.646522 7.817373 5.650042 4.743994 47 H 5.836490 9.801774 11.668831 3.492021 8.899846 48 H 4.856293 7.559769 9.748128 3.492520 7.153822 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900490 3.870882 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838205 4.492068 17 C 3.566960 3.638552 1.394847 3.628180 4.912571 18 C 3.672774 4.411371 5.890096 4.293256 2.217667 19 C 4.447829 4.387817 2.448940 4.861243 5.831794 20 C 4.744537 4.798094 2.438510 4.689349 6.168514 21 C 4.829742 2.528403 3.456379 6.032852 5.413939 22 C 3.915464 4.550934 6.181928 4.770543 2.436321 23 C 5.075482 5.073377 2.792502 5.193765 6.529325 24 C 4.940980 5.523139 7.020982 5.352680 3.585935 25 C 5.612397 3.475132 4.082725 6.531262 6.171735 26 C 6.160039 6.702657 8.326464 6.588470 4.722509 27 C 5.225780 5.709766 7.008743 5.442055 4.126386 28 C 7.353892 7.816244 9.424181 7.674011 5.972476 29 C 6.587160 6.980103 8.277206 6.709930 5.511083 30 C 7.538242 7.937838 9.403595 7.727620 6.302779 31 C 8.918948 9.261452 10.705320 9.041620 7.719889 32 H 1.093373 2.820523 2.635030 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184080 2.624483 34 H 2.746386 1.088997 2.863279 4.224671 3.072189 35 H 2.167523 4.191357 3.541631 1.090540 2.755536 36 H 2.171110 4.245545 2.704472 1.092564 3.447495 37 H 2.163683 4.706011 4.018137 1.092475 2.726297 38 H 3.224457 2.424209 2.713719 3.780618 3.754821 39 H 3.754477 3.880302 2.130390 3.633516 4.938753 40 H 5.160772 5.067975 3.424295 5.641879 6.474510 41 H 5.625571 5.706118 3.422494 5.392037 7.024178 42 H 4.987899 2.864176 3.752750 6.272069 5.568970 43 H 4.950324 5.421556 7.181490 5.813799 3.495962 44 H 6.467543 4.458241 4.880707 7.254568 7.021163 45 H 6.338580 6.920427 8.607292 6.861687 4.845988 46 H 4.582737 5.062561 6.147618 4.727532 3.726323 47 H 8.289240 8.742001 10.415479 8.629902 6.866074 48 H 7.054311 7.379599 8.512984 7.064467 6.144266 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630500 6.796653 0.000000 19 C 1.383863 2.783039 7.992242 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512032 4.146745 6.838810 4.231519 4.779837 22 C 6.655486 7.280575 1.367523 8.010896 8.550739 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900462 7.769709 1.475712 9.253986 9.142552 25 C 4.684220 4.172527 7.311521 5.295708 4.835366 26 C 9.124041 9.134245 2.510026 10.489320 10.501493 27 C 8.073586 7.529092 2.484007 9.380065 8.907224 28 C 10.313299 10.122980 3.780484 11.671274 11.503095 29 C 9.392354 8.694614 3.763632 10.680615 10.061096 30 C 10.434856 9.928074 4.269693 11.759588 11.305317 31 C 11.782581 11.147446 5.704861 13.092297 12.514226 32 H 2.751666 3.850950 4.310082 3.981711 4.821167 33 H 4.138221 4.472345 3.619471 5.461279 5.724318 34 H 2.923703 4.160187 4.698456 4.202707 5.157788 35 H 4.564604 3.834067 4.109978 5.586495 4.990249 36 H 3.376036 3.006303 5.356500 4.162978 3.855168 37 H 4.557567 4.631629 4.321695 5.525997 5.585401 38 H 3.997471 2.872514 4.912975 5.045494 4.186858 39 H 3.350781 1.082977 6.587293 3.865980 2.145394 40 H 2.151584 3.865424 8.647366 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413250 4.633340 7.090279 4.059835 5.146831 43 H 7.572762 8.317645 2.212349 8.917908 9.574968 44 H 5.568694 4.711565 8.037490 6.063702 5.265602 45 H 9.261986 9.535339 2.740332 10.627872 10.875428 46 H 7.296601 6.558267 2.673216 8.560919 7.928045 47 H 11.252679 11.157997 4.654811 12.618308 12.535829 48 H 9.717671 8.765320 4.630805 10.952086 10.099491 21 22 23 24 25 21 C 0.000000 22 C 6.887646 0.000000 23 C 4.793457 8.844206 0.000000 24 C 7.842689 2.537909 9.783347 0.000000 25 C 2.091263 7.715973 5.337625 8.015528 0.000000 26 C 8.968344 3.031606 11.090590 1.400527 9.218739 27 C 7.911535 3.763484 9.721500 1.400276 7.722557 28 C 9.998747 4.411699 12.189114 2.421695 10.037680 29 C 9.059271 4.946480 10.951836 2.422008 8.677742 30 C 10.040656 5.207964 12.127605 2.794166 9.793321 31 C 11.272625 6.619176 13.399296 4.229356 10.873864 32 H 4.832715 4.221128 4.846494 5.693969 5.970461 33 H 3.238990 3.841471 6.110580 4.617090 3.884517 34 H 2.644548 4.518945 5.146544 5.956965 4.136226 35 H 6.343378 4.880554 5.735453 4.918462 6.513521 36 H 6.019930 5.791787 4.337651 6.413279 6.495701 37 H 6.910564 4.657062 5.955722 5.393452 7.551916 38 H 3.704742 5.656196 5.087458 5.588544 3.184610 39 H 4.596140 7.261505 3.369174 7.389674 4.183253 40 H 4.721938 8.516113 2.161383 9.973626 6.026186 41 H 5.584345 9.420550 2.144243 9.811919 5.309292 42 H 1.080325 6.935339 4.875551 8.213284 3.150623 43 H 7.626649 1.079884 9.814448 2.942688 8.520543 44 H 3.135518 8.553103 5.900932 8.605643 1.080409 45 H 9.184058 2.744606 11.344265 2.162193 9.659223 46 H 7.221766 4.025474 8.807195 2.146568 6.913648 47 H 10.898892 5.074871 13.184650 3.404355 11.000223 48 H 9.326641 5.884773 11.093078 3.404982 8.707166 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803862 6.149263 8.073752 7.527731 8.391017 33 H 5.757242 4.827892 6.831827 6.066455 6.965092 34 H 7.023129 6.362187 8.230366 7.672254 8.517000 35 H 6.212292 4.762096 7.163631 5.942658 7.048656 36 H 7.669795 6.422903 8.738827 7.661570 8.736419 37 H 6.492546 5.654582 7.606972 6.901212 7.786385 38 H 6.948017 5.177593 7.789638 6.253898 7.489189 39 H 8.782711 6.971050 9.663694 8.043908 9.336448 40 H 11.150948 10.207271 12.381634 11.535078 12.558641 41 H 11.193661 9.449162 12.122508 10.524415 11.819329 42 H 9.270608 8.448149 10.383205 9.653505 10.557818 43 H 2.929504 4.299339 4.257941 5.300047 5.282926 44 H 9.812603 8.162136 10.524260 8.998213 10.153031 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279462 3.311495 0.000000 34 H 9.881295 2.593541 1.778255 0.000000 35 H 8.298002 3.058455 4.283620 4.731034 0.000000 36 H 10.024111 2.492618 4.743879 4.530635 1.775885 37 H 9.105284 2.474387 4.898078 4.856640 1.774421 38 H 8.656180 4.034877 2.572568 3.479095 3.481421 39 H 10.486852 4.306817 4.508514 4.617308 3.519991 40 H 13.918062 4.511803 6.141405 4.678096 6.462055 41 H 12.964682 5.797141 6.571475 6.157614 5.546161 42 H 11.838030 4.756413 3.632104 2.540626 6.742260 43 H 6.622848 5.156466 4.671845 5.293193 5.938658 44 H 11.138397 6.907505 4.774780 5.187891 7.120400 45 H 4.583638 6.828265 6.011957 7.076039 6.644588 46 H 4.597384 5.589704 4.282889 5.827221 3.960474 47 H 2.675786 8.947620 7.746411 9.088394 8.163723 48 H 2.675809 8.059881 6.517203 8.175322 6.187947 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979984 4.815648 0.000000 39 H 3.152212 4.691211 2.393733 0.000000 40 H 4.970871 6.179645 6.022948 4.948343 0.000000 41 H 4.520054 6.286701 4.733832 2.493972 4.298048 42 H 6.246006 7.042922 4.522101 5.254201 4.318618 43 H 6.830376 5.623684 6.644680 8.319339 9.355846 44 H 7.183415 8.308061 3.708464 4.557876 6.825097 45 H 7.949741 6.655239 7.499991 9.294441 11.201735 46 H 5.631360 5.100077 4.219022 5.944179 9.440429 47 H 9.706779 8.492954 8.835908 10.724539 13.291410 48 H 7.931954 7.348898 6.309281 8.009165 11.863831 41 42 43 44 45 41 H 0.000000 42 H 6.042053 0.000000 43 H 10.463753 7.606376 0.000000 44 H 5.539901 4.166540 9.360658 0.000000 45 H 11.637184 9.364416 2.295309 10.334812 0.000000 46 H 8.426018 7.827630 4.765946 7.323157 4.294904 47 H 13.175534 11.236750 4.714735 11.497054 2.454855 48 H 10.459976 10.014453 6.315978 8.904426 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833758 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9418478635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8997305811 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.22D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2414 766. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 2609 2155. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 3 cycles NFock= 3 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 0.000000548 -0.000003390 -0.000002284 2 9 0.000000378 -0.000002252 -0.000000367 3 9 -0.000000335 0.000001988 0.000000459 4 8 -0.000000298 0.000001638 0.000000605 5 7 0.000000271 -0.000000859 0.000003075 6 7 0.000000062 -0.000000407 -0.000001646 7 7 -0.000000089 0.000000539 0.000004256 8 7 0.000000126 -0.000000670 0.000005611 9 7 -0.000000314 0.000001927 -0.000000573 10 6 -0.000000025 0.000000216 0.000000255 11 6 0.000000033 -0.000000323 -0.000001798 12 6 0.000000276 -0.000001289 0.000001558 13 6 -0.000000115 0.000000631 0.000000175 14 6 -0.000000260 0.000001168 -0.000003098 15 6 0.000000123 -0.000001270 -0.000001803 16 6 0.000000113 -0.000000566 -0.000000045 17 6 -0.000000398 0.000002397 0.000000614 18 6 0.000000243 -0.000001476 -0.000001738 19 6 0.000000013 -0.000000169 0.000000034 20 6 -0.000000473 0.000002848 0.000000671 21 6 0.000000469 -0.000001725 0.000004185 22 6 0.000000535 -0.000003283 -0.000002187 23 6 -0.000000257 0.000001575 0.000000371 24 6 0.000000092 -0.000000812 -0.000001533 25 6 0.000000133 0.000000529 0.000005507 26 6 0.000000241 -0.000001736 -0.000002009 27 6 -0.000000183 0.000000854 -0.000000817 28 6 0.000000149 -0.000001072 -0.000001778 29 6 -0.000000261 0.000001597 -0.000000549 30 6 -0.000000053 0.000000639 -0.000001064 31 6 -0.000000356 0.000001305 -0.000000715 32 1 0.000000194 -0.000001400 -0.000002153 33 1 0.000000285 -0.000001497 0.000001617 34 1 0.000000472 -0.000002546 0.000001058 35 1 -0.000000436 0.000002160 -0.000002703 36 1 -0.000000363 0.000001738 -0.000003028 37 1 -0.000000211 0.000000696 -0.000004407 38 1 -0.000000267 0.000001784 0.000001905 39 1 -0.000000577 0.000003370 0.000000789 40 1 0.000000201 -0.000001172 -0.000000186 41 1 -0.000000713 0.000004202 0.000000938 42 1 0.000000538 -0.000002845 0.000003747 43 1 0.000000702 -0.000004346 -0.000002311 44 1 -0.000000162 0.000001636 0.000006540 45 1 0.000000479 -0.000003035 -0.000002587 46 1 -0.000000291 0.000001629 -0.000000463 47 1 0.000000267 -0.000001806 -0.000002119 48 1 -0.000000505 0.000002881 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006540 RMS 0.000001799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000027 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 123 124 125 127 205 DE= -2.77D-11 DEPred=-2.26D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00304 0.00380 0.00480 0.00506 0.00564 Eigenvalues --- 0.00818 0.00993 0.01205 0.01491 0.01510 Eigenvalues --- 0.01719 0.01856 0.01921 0.02082 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02213 0.02222 0.02230 0.02245 0.02254 Eigenvalues --- 0.02267 0.02279 0.02287 0.02322 0.02480 Eigenvalues --- 0.02516 0.02614 0.02787 0.03683 0.03968 Eigenvalues --- 0.05020 0.05172 0.05318 0.05519 0.05621 Eigenvalues --- 0.05700 0.05998 0.06396 0.06540 0.06961 Eigenvalues --- 0.08168 0.08407 0.08433 0.09332 0.12300 Eigenvalues --- 0.14646 0.15147 0.15513 0.15903 0.15977 Eigenvalues --- 0.15989 0.16001 0.16006 0.16009 0.16013 Eigenvalues --- 0.16043 0.16111 0.16176 0.16479 0.16746 Eigenvalues --- 0.17335 0.19578 0.21621 0.22110 0.22217 Eigenvalues --- 0.22872 0.23160 0.23278 0.24075 0.24093 Eigenvalues --- 0.24651 0.24844 0.24920 0.25012 0.25110 Eigenvalues --- 0.25647 0.25887 0.26392 0.26996 0.27907 Eigenvalues --- 0.28789 0.29544 0.30088 0.31594 0.31857 Eigenvalues --- 0.32723 0.33316 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34705 0.34883 0.35024 0.35233 Eigenvalues --- 0.35487 0.35492 0.35580 0.35618 0.35673 Eigenvalues --- 0.35755 0.35801 0.36065 0.36076 0.36583 Eigenvalues --- 0.37137 0.40691 0.41732 0.42351 0.42702 Eigenvalues --- 0.42991 0.43739 0.44344 0.46091 0.46650 Eigenvalues --- 0.46757 0.46980 0.47641 0.47882 0.48027 Eigenvalues --- 0.48396 0.49305 0.50073 0.50585 0.52273 Eigenvalues --- 0.52590 0.53727 0.55708 0.56559 0.61392 Eigenvalues --- 0.63941 0.67184 1.32898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.77571134D-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= 3.03944829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002467 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 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 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3.13897 D101 -3.13064 -0.00000 0.00000 -0.00000 -0.00000 -3.13064 D102 0.02405 -0.00000 0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11917 -0.00000 0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13695 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 3.12347 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01142 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 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 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 0.000025 0.000004 NO Predicted change in Energy=-8.449752D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763095 -1.701393 2.596216 2 9 0 -3.549702 -0.999463 1.766619 3 9 0 -6.991866 -0.956881 -1.398902 4 8 0 -0.814828 0.236351 -1.265746 5 7 0 -2.119070 2.019091 0.700610 6 7 0 1.555741 -1.052738 0.249910 7 7 0 -1.848862 2.725718 -0.421673 8 7 0 -3.658664 3.572103 0.623493 9 7 0 8.633017 0.990581 -1.670392 10 6 0 -1.514119 -0.222429 -0.134659 11 6 0 -0.878724 -1.580933 0.288764 12 6 0 -1.367061 0.817483 1.003914 13 6 0 -2.998750 -0.433053 -0.467702 14 6 0 -0.818889 -2.561897 -0.886643 15 6 0 0.489465 -1.408481 0.897813 16 6 0 -3.943047 -0.805924 0.487385 17 6 0 -3.470894 -0.247712 -1.767058 18 6 0 2.658967 -0.984280 1.074906 19 6 0 -5.286149 -0.988227 0.208238 20 6 0 -4.810057 -0.420016 -2.100285 21 6 0 -3.203659 2.529724 1.300482 22 6 0 2.417499 -1.300389 2.383297 23 6 0 -5.695407 -0.787368 -1.100606 24 6 0 3.954006 -0.573949 0.498513 25 6 0 -2.799204 3.644538 -0.422012 26 6 0 5.152192 -0.726416 1.207442 27 6 0 3.990411 -0.017058 -0.785746 28 6 0 6.357601 -0.323661 0.655674 29 6 0 5.190428 0.387197 -1.349075 30 6 0 6.379644 0.236274 -0.627179 31 6 0 7.625828 0.653156 -1.204248 32 1 0 -1.530253 -1.997721 1.061591 33 1 0 -0.312892 1.081549 1.107302 34 1 0 -1.735008 0.429361 1.952538 35 1 0 -0.160206 -2.178864 -1.666835 36 1 0 -1.815016 -2.714660 -1.308651 37 1 0 -0.436355 -3.527128 -0.546793 38 1 0 -1.012601 1.183180 -1.366193 39 1 0 -2.758056 0.032950 -2.532519 40 1 0 -5.983069 -1.274529 0.985419 41 1 0 -5.163963 -0.273705 -3.113439 42 1 0 -3.612989 2.120598 2.212715 43 1 0 3.102398 -1.307182 3.218173 44 1 0 -2.866865 4.390510 -1.200621 45 1 0 5.152717 -1.174001 2.195012 46 1 0 3.064116 0.096966 -1.336078 47 1 0 7.280617 -0.446497 1.210587 48 1 0 5.210080 0.820039 -2.342785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447601 0.000000 3 F 8.755266 4.676626 0.000000 4 O 4.599940 4.266382 6.292641 0.000000 5 N 5.073676 3.506388 6.083461 2.957323 0.000000 6 N 2.560116 5.326237 8.705708 3.094925 4.810769 7 N 5.960644 4.643108 6.400547 2.824647 1.353460 8 N 7.159144 4.713579 5.975953 4.773245 2.188183 9 N 9.348066 12.813742 15.748120 9.486537 11.058339 10 C 3.851067 2.891754 5.669519 1.406714 2.467397 11 C 2.834504 3.107457 6.372454 2.392301 3.829914 12 C 3.663021 2.940568 6.368699 2.407079 1.449611 13 C 5.014754 2.369928 4.133583 2.419605 2.855135 14 C 3.920899 4.115621 6.398760 2.823815 5.019491 15 C 1.745063 4.151746 7.838951 3.014571 4.311796 16 C 5.234196 1.352264 3.588337 3.734376 3.369432 17 C 6.251241 3.613616 3.610499 2.745963 3.613200 18 C 2.534357 6.247101 9.962884 4.363009 5.655967 19 C 6.542507 2.333222 2.343790 4.864661 4.395086 20 C 7.399938 4.108187 2.353817 4.133900 4.586466 21 C 5.942762 3.576618 5.813226 4.189463 1.340495 22 C 1.715573 6.006525 10.146880 5.111265 5.867779 23 C 7.497612 3.587480 1.341089 4.989521 4.889865 24 C 3.981633 7.621994 11.115707 5.148881 6.606583 25 C 7.097792 5.188459 6.301252 4.033035 2.089245 26 C 4.705682 8.724116 12.422733 6.530613 7.788834 27 C 4.968926 8.020786 11.039459 4.835798 6.609154 28 C 6.079666 9.992275 13.521483 7.446422 8.794569 29 C 6.287194 9.381912 12.256318 6.007729 7.764860 30 C 6.759471 10.288306 13.446801 7.222756 8.784622 31 C 8.190514 11.681168 14.707382 8.451165 10.022838 32 H 2.775307 2.360458 6.080016 3.304453 4.075756 33 H 3.334573 3.904133 7.419228 2.568590 2.075249 34 H 3.345886 2.317157 6.386577 3.352811 2.059628 35 H 4.387946 4.966717 6.945258 2.534298 5.202381 36 H 4.787625 3.925344 5.467880 3.116197 5.151502 37 H 3.827596 4.629675 7.092742 3.850183 5.928582 38 H 5.212920 4.584248 6.350791 0.972465 2.488914 39 H 6.458357 4.491678 4.493329 2.328566 3.847880 40 H 6.948928 2.570449 2.608363 5.836198 5.085227 41 H 8.352752 5.191101 2.597613 4.752799 5.392148 42 H 5.822783 3.152426 5.825072 4.845594 2.128041 43 H 2.452462 6.815581 11.105596 6.150828 6.683258 44 H 8.043871 6.190525 6.756445 4.633803 3.130097 45 H 4.439357 8.714705 12.667054 7.041132 8.081333 46 H 4.898135 7.387251 10.111247 3.882085 5.891356 47 H 6.780326 10.858672 14.518047 8.493218 9.731049 48 H 7.108237 9.845384 12.366724 6.148189 8.025984 6 7 8 9 10 6 N 0.000000 7 N 5.130211 0.000000 8 N 6.979881 2.254800 0.000000 9 N 7.612526 10.697653 12.767599 0.000000 10 C 3.203334 2.980939 4.424064 10.334130 0.000000 11 C 2.491409 4.471367 5.864630 10.046103 1.558379 12 C 3.550918 2.430183 3.603346 10.352943 1.548996 13 C 4.652136 3.361873 4.203269 11.780119 1.536037 14 C 3.034499 5.407024 6.926095 10.127828 2.553808 15 C 1.297411 4.929545 6.487560 8.869533 2.546972 16 C 5.509445 4.205294 4.389365 12.885683 2.574315 17 C 5.475700 3.644494 4.510098 12.167472 2.548399 18 C 1.379280 6.026968 7.802362 6.864839 4.411135 19 C 6.842321 5.099521 4.859810 14.184079 3.864225 20 C 6.815214 4.634874 4.968067 13.523714 3.842647 21 C 6.048936 2.199934 1.323593 12.300486 3.533910 22 C 2.314152 6.502248 7.984851 7.766184 4.791630 23 C 7.380614 5.253440 5.111344 14.449550 4.328439 24 C 2.458194 6.738532 8.669378 5.389346 5.515874 25 C 6.440608 1.321886 1.355359 11.802441 4.085027 26 C 3.736016 7.974083 9.820868 4.831786 6.818720 27 C 2.841274 6.461616 8.566001 4.832362 5.546706 28 C 4.873813 8.820737 10.747258 3.509321 7.911943 29 C 4.223875 7.475317 9.609427 3.509805 6.840863 30 C 5.069603 8.599295 10.651740 2.595180 7.922404 31 C 6.470750 9.730246 11.798332 1.159990 9.243879 32 H 3.327939 4.961095 5.978713 10.940098 2.140779 33 H 2.963459 2.720341 4.198943 9.367665 2.164664 34 H 3.990563 3.305011 3.917096 10.997115 2.197729 35 H 2.808300 5.334502 7.110445 9.346987 2.829891 36 H 4.068550 5.512312 6.830491 11.091486 2.771283 37 H 3.275025 6.411623 7.883649 10.194394 3.500352 38 H 3.769283 1.992705 4.082579 9.652335 1.934924 39 H 5.246854 3.540241 4.826708 11.463719 2.713362 40 H 7.577850 5.922292 5.387364 15.027109 4.725780 41 H 7.554696 5.218432 5.569634 13.929733 4.711382 42 H 6.374828 3.227741 2.152807 12.896516 3.924945 43 H 3.356706 7.350356 8.732224 7.730817 5.807788 44 H 7.161874 2.101101 2.150378 12.001145 4.923962 45 H 4.091010 8.430715 10.130923 5.633759 7.125978 46 H 2.472321 5.646576 7.817433 5.650042 4.744013 47 H 5.836492 9.801765 11.668834 3.492022 8.899847 48 H 4.856290 7.559824 9.748194 3.492520 7.153839 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526733 2.528221 0.000000 14 C 1.532140 3.910869 3.075595 0.000000 15 C 1.507521 2.900493 3.870883 2.495284 0.000000 16 C 3.167044 3.088359 1.393887 3.838197 4.492070 17 C 3.566964 3.638549 1.394847 3.628183 4.912572 18 C 3.672774 4.411381 5.890098 4.293254 2.217667 19 C 4.447829 4.387817 2.448940 4.861235 5.831796 20 C 4.744541 4.798091 2.438510 4.689350 6.168516 21 C 4.829741 2.528402 3.456372 6.032847 5.413942 22 C 3.915464 4.550931 6.181927 4.770547 2.436321 23 C 5.075484 5.073375 2.792502 5.193762 6.529327 24 C 4.940980 5.523157 7.020986 5.352674 3.585935 25 C 5.612396 3.475132 4.082726 6.531260 6.171732 26 C 6.160041 6.702664 8.326465 6.588474 4.722510 27 C 5.225778 5.709803 7.008750 5.442036 4.126385 28 C 7.353893 7.816257 9.424184 7.674011 5.972477 29 C 6.587158 6.980141 8.277214 6.709910 5.511082 30 C 7.538242 7.937865 9.403601 7.727611 6.302779 31 C 8.918948 9.261481 10.705326 9.041609 7.719889 32 H 1.093373 2.820520 2.635035 2.149406 2.110281 33 H 2.842354 1.091646 3.462439 4.184082 2.624482 34 H 2.746388 1.088997 2.863278 4.224671 3.072196 35 H 2.167523 4.191359 3.541625 1.090540 2.755537 36 H 2.171109 4.245545 2.704469 1.092564 3.447495 37 H 2.163682 4.706011 4.018137 1.092475 2.726297 38 H 3.224457 2.424207 2.713721 3.780621 3.754814 39 H 3.754483 3.880298 2.130390 3.633526 4.938754 40 H 5.160770 5.067976 3.424295 5.641868 6.474512 41 H 5.625576 5.706115 3.422494 5.392041 7.024180 42 H 4.987898 2.864176 3.752740 6.272063 5.568976 43 H 4.950324 5.421550 7.181489 5.813804 3.495962 44 H 6.467542 4.458241 4.880710 7.254568 7.021159 45 H 6.338584 6.920421 8.607291 6.861700 4.845991 46 H 4.582733 5.062611 6.147629 4.727502 3.726321 47 H 8.289243 8.742007 10.415480 8.629907 6.866075 48 H 7.054307 7.379646 8.512994 7.064440 6.144264 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630504 6.796653 0.000000 19 C 1.383864 2.783039 7.992246 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512033 4.146730 6.838822 4.231517 4.779822 22 C 6.655489 7.280574 1.367523 8.010900 8.550739 23 C 2.364916 2.384082 8.635230 1.385969 1.384973 24 C 7.900468 7.769709 1.475712 9.253991 9.142552 25 C 4.684228 4.172520 7.311522 5.295717 4.835362 26 C 9.124044 9.134244 2.510026 10.489324 10.501493 27 C 8.073595 7.529094 2.484007 9.380072 8.907224 28 C 10.313304 10.122979 3.780485 11.671279 11.503094 29 C 9.392364 8.694615 3.763632 10.680622 10.061094 30 C 10.434864 9.928075 4.269694 11.759594 11.305316 31 C 11.782589 11.147446 5.704862 13.092303 12.514225 32 H 2.751667 3.850958 4.310082 3.981714 4.821175 33 H 4.138222 4.472343 3.619481 5.461279 5.724317 34 H 2.923703 4.160184 4.698472 4.202706 5.157785 35 H 4.564593 3.834064 4.109978 5.586484 4.990244 36 H 3.376024 3.006310 5.356499 4.162966 3.855172 37 H 4.557561 4.631635 4.321690 5.525992 5.585406 38 H 3.997474 2.872516 4.912968 5.045498 4.186860 39 H 3.350781 1.082977 6.587292 3.865980 2.145393 40 H 2.151584 3.865424 8.647371 1.082440 3.409944 41 H 3.839248 2.163307 8.901987 3.399854 1.083114 42 H 3.413244 4.633323 7.090297 4.059826 5.146810 43 H 7.572765 8.317642 2.212349 8.917912 9.574967 44 H 5.568704 4.711561 8.037488 6.063714 5.265601 45 H 9.261987 9.535338 2.740332 10.627874 10.875428 46 H 7.296613 6.558270 2.673216 8.560927 7.928044 47 H 11.252682 11.157996 4.654812 12.618311 12.535828 48 H 9.717683 8.765322 4.630805 10.952094 10.099490 21 22 23 24 25 21 C 0.000000 22 C 6.887647 0.000000 23 C 4.793447 8.844208 0.000000 24 C 7.842711 2.537909 9.783349 0.000000 25 C 2.091263 7.715961 5.337628 8.015538 0.000000 26 C 8.968353 3.031605 11.090591 1.400527 9.218734 27 C 7.911580 3.763486 9.721502 1.400276 7.722595 28 C 9.998763 4.411698 12.189116 2.421696 10.037683 29 C 9.059320 4.946482 10.951838 2.422008 8.677785 30 C 10.040692 5.207965 12.127607 2.794166 9.793345 31 C 11.272665 6.619177 13.399297 4.229356 10.873893 32 H 4.832714 4.221128 4.846500 5.693969 5.970461 33 H 3.238991 3.841462 6.110579 4.617111 3.884516 34 H 2.644549 4.518949 5.146541 5.956988 4.136226 35 H 6.343373 4.880559 5.735445 4.918458 6.513517 36 H 6.019923 5.791789 4.337646 6.413275 6.495702 37 H 6.910561 4.657067 5.955722 5.393441 7.551915 38 H 3.704737 5.656180 5.087462 5.588543 3.184605 39 H 4.596123 7.261502 3.369173 7.389672 4.183240 40 H 4.721940 8.516118 2.161383 9.973632 6.026199 41 H 5.584327 9.420549 2.144243 9.811916 5.309283 42 H 1.080325 6.935347 4.875534 8.213312 3.150623 43 H 7.626647 1.079884 9.814450 2.942689 8.520527 44 H 3.135518 8.553088 5.900939 8.605649 1.080409 45 H 9.184051 2.744603 11.344267 2.162193 9.659202 46 H 7.221826 4.025477 8.807198 2.146568 6.913704 47 H 10.898900 5.074870 13.184651 3.404355 11.000216 48 H 9.326705 5.884776 11.093080 3.404982 8.707227 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426237 0.000000 30 C 2.408162 2.407853 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803863 6.149261 8.073752 7.527729 8.391016 33 H 5.757248 4.827938 6.831841 6.066502 6.965124 34 H 7.023142 6.362226 8.230384 7.672295 8.517031 35 H 6.212298 4.762074 7.163633 5.942637 7.048647 36 H 7.669799 6.422886 8.738828 7.661553 8.736410 37 H 6.492548 5.654551 7.606968 6.901180 7.786366 38 H 6.948009 5.177608 7.789633 6.253915 7.489196 39 H 8.782708 6.971049 9.663692 8.043907 9.336446 40 H 11.150953 10.207280 12.381639 11.535087 12.558649 41 H 11.193659 9.449158 12.122505 10.524409 11.819324 42 H 9.270624 8.448197 10.383228 9.653558 10.557859 43 H 2.929502 4.299343 4.257940 5.300051 5.282928 44 H 9.812593 8.162170 10.524258 8.998252 10.153051 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797703 0.000000 33 H 8.279496 3.311489 0.000000 34 H 9.881328 2.593538 1.778255 0.000000 35 H 8.297991 3.058455 4.283624 4.731036 0.000000 36 H 10.024102 2.492617 4.743880 4.530632 1.775885 37 H 9.105263 2.474388 4.898078 4.856641 1.774421 38 H 8.656189 4.034877 2.572566 3.479094 3.481422 39 H 10.486849 4.306826 4.508512 4.617305 3.519993 40 H 13.918070 4.511804 6.141405 4.678095 6.462043 41 H 12.964676 5.797150 6.571472 6.157609 5.546158 42 H 11.838075 4.756410 3.632107 2.540627 6.742254 43 H 6.622850 5.156466 4.671832 5.293195 5.938663 44 H 11.138422 6.907506 4.774779 5.187892 7.120396 45 H 4.583638 6.828268 6.011947 7.076039 6.644605 46 H 4.597384 5.589701 4.282953 5.827270 3.960437 47 H 2.675786 8.947621 7.746417 9.088406 8.163731 48 H 2.675809 8.059878 6.517262 8.175371 6.187916 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979992 4.815649 0.000000 39 H 3.152227 4.691221 2.393733 0.000000 40 H 4.970855 6.179636 6.022952 4.948342 0.000000 41 H 4.520063 6.286709 4.733834 2.493971 4.298048 42 H 6.245995 7.042918 4.522096 5.254182 4.318613 43 H 6.830380 5.623691 6.644661 8.319335 9.355852 44 H 7.183418 8.308060 3.708460 4.557864 6.825113 45 H 7.949754 6.655256 7.499975 9.294440 11.201739 46 H 5.631334 5.100032 4.219051 5.944178 9.440439 47 H 9.706784 8.492958 8.835899 10.724536 13.291414 48 H 7.931929 7.348856 6.309308 8.009163 11.863841 41 42 43 44 45 41 H 0.000000 42 H 6.042029 0.000000 43 H 10.463752 7.606382 0.000000 44 H 5.539895 4.166541 9.360637 0.000000 45 H 11.637185 9.364417 2.295301 10.334786 0.000000 46 H 8.426013 7.827691 4.765952 7.323210 4.294904 47 H 13.175531 11.236765 4.714732 11.497041 2.454855 48 H 10.459969 10.014519 6.315983 8.904485 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627194 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9415505288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8994332462 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 4.88D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3337 1626. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 567. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3610 233. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000544 -0.000003436 -0.000002276 2 9 0.000000373 -0.000002235 -0.000000352 3 9 -0.000000284 0.000002009 0.000000476 4 8 -0.000000234 0.000001476 0.000000612 5 7 0.000000112 -0.000000968 0.000003276 6 7 0.000000363 -0.000000077 -0.000001753 7 7 0.000000112 0.000000537 0.000003781 8 7 0.000000633 -0.000001117 0.000005720 9 7 0.000000012 0.000002072 -0.000000706 10 6 0.000000118 0.000000087 0.000000116 11 6 -0.000000041 -0.000000146 -0.000001745 12 6 0.000000428 -0.000001459 0.000001558 13 6 -0.000000099 0.000000637 0.000000258 14 6 -0.000000225 0.000001161 -0.000003147 15 6 -0.000000231 -0.000001527 -0.000001620 16 6 -0.000000016 -0.000000572 0.000000070 17 6 -0.000000478 0.000002334 0.000000504 18 6 0.000000339 -0.000001554 -0.000001618 19 6 0.000000059 -0.000000118 0.000000091 20 6 -0.000000471 0.000002821 0.000000694 21 6 0.000000084 -0.000000977 0.000004062 22 6 0.000000543 -0.000003297 -0.000002360 23 6 -0.000000314 0.000001590 0.000000284 24 6 0.000000133 -0.000000838 -0.000001515 25 6 -0.000000366 0.000000653 0.000005850 26 6 0.000000168 -0.000001750 -0.000002127 27 6 -0.000000125 0.000000892 -0.000000794 28 6 0.000000085 -0.000001241 -0.000001626 29 6 -0.000000510 0.000001706 -0.000000566 30 6 -0.000000333 0.000000559 -0.000000926 31 6 -0.000000312 0.000001301 -0.000000749 32 1 0.000000190 -0.000001416 -0.000002164 33 1 0.000000374 -0.000001418 0.000001646 34 1 0.000000418 -0.000002581 0.000001078 35 1 -0.000000441 0.000002150 -0.000002692 36 1 -0.000000369 0.000001738 -0.000003033 37 1 -0.000000217 0.000000688 -0.000004403 38 1 -0.000000331 0.000001898 0.000001880 39 1 -0.000000498 0.000003336 0.000000766 40 1 0.000000199 -0.000001127 -0.000000180 41 1 -0.000000695 0.000004162 0.000000941 42 1 0.000000643 -0.000002819 0.000003699 43 1 0.000000692 -0.000004365 -0.000002327 44 1 -0.000000122 0.000001535 0.000006545 45 1 0.000000511 -0.000003154 -0.000002645 46 1 -0.000000274 0.000001733 -0.000000422 47 1 0.000000334 -0.000001907 -0.000002181 48 1 -0.000000483 0.000003025 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006545 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 0.000000794 RMS 0.000000174 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 123 124 125 127 206 DE= 3.73D-11 DEPred=-8.45D-12 R=-4.41D+00 Trust test=-4.41D+00 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00151 0.00325 0.00505 0.00525 0.00584 Eigenvalues --- 0.00843 0.01073 0.01204 0.01510 0.01570 Eigenvalues --- 0.01729 0.01854 0.01930 0.02082 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02204 Eigenvalues --- 0.02213 0.02219 0.02229 0.02249 0.02258 Eigenvalues --- 0.02269 0.02279 0.02287 0.02323 0.02480 Eigenvalues --- 0.02516 0.02617 0.02811 0.03707 0.04020 Eigenvalues --- 0.05038 0.05185 0.05301 0.05519 0.05622 Eigenvalues --- 0.05700 0.06011 0.06428 0.06540 0.06937 Eigenvalues --- 0.08181 0.08432 0.08470 0.09335 0.12299 Eigenvalues --- 0.14646 0.15148 0.15526 0.15905 0.15977 Eigenvalues --- 0.15990 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16047 0.16111 0.16176 0.16481 0.16747 Eigenvalues --- 0.17334 0.19582 0.21553 0.22101 0.22225 Eigenvalues --- 0.22876 0.23177 0.23282 0.24080 0.24096 Eigenvalues --- 0.24677 0.24866 0.24918 0.25012 0.25098 Eigenvalues --- 0.25636 0.25893 0.26388 0.27000 0.27938 Eigenvalues --- 0.28788 0.29549 0.30153 0.31596 0.31910 Eigenvalues --- 0.32724 0.33309 0.33732 0.34509 0.34526 Eigenvalues --- 0.34599 0.34709 0.34883 0.35039 0.35263 Eigenvalues --- 0.35492 0.35495 0.35580 0.35618 0.35673 Eigenvalues --- 0.35755 0.35802 0.36066 0.36076 0.36602 Eigenvalues --- 0.37184 0.40703 0.41740 0.42358 0.42699 Eigenvalues --- 0.42991 0.43743 0.44352 0.46091 0.46687 Eigenvalues --- 0.46792 0.46984 0.47654 0.47888 0.48022 Eigenvalues --- 0.48414 0.49319 0.50102 0.50632 0.52265 Eigenvalues --- 0.52592 0.53724 0.55718 0.56561 0.61413 Eigenvalues --- 0.63935 0.67453 1.32888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-8.36037664D-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: 0.12820 0.87180 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002165 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 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 -0.00000 0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 -0.00000 0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 -0.00000 0.00000 2.19206 R16 2.94491 -0.00000 -0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84880 -0.00000 -0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05791 0.00000 -0.00000 -0.00000 -0.00000 2.05791 R24 2.63406 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 -0.00000 -0.00000 0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 -0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 0.00000 -0.00000 0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 -0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 -0.00000 -0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 -0.00000 -0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 -0.00000 0.00000 -0.00000 1.79218 A8 1.79123 0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 -0.00000 0.00000 -0.00000 0.00000 1.87558 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 0.00000 -0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 -0.00000 -0.00000 -0.00000 1.91077 A14 1.92110 -0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96069 0.00000 0.00000 0.00000 0.00000 1.96069 A17 1.85604 0.00000 -0.00000 0.00000 0.00000 1.85604 A18 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 -0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 -0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 0.00000 -0.00000 0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 0.00000 -0.00000 0.00000 -0.00000 1.94867 A26 1.90709 -0.00000 0.00000 -0.00000 0.00000 1.90709 A27 2.14468 0.00000 0.00000 -0.00000 0.00000 2.14468 A28 2.10705 -0.00000 -0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 0.00000 -0.00000 0.00000 -0.00000 1.92576 A31 1.92862 -0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91847 -0.00000 -0.00000 -0.00000 -0.00000 1.91847 A33 1.90018 0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 0.00000 -0.00000 0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11334 -0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18401 0.00000 -0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 A41 2.15859 -0.00000 -0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 0.00000 -0.00000 0.00000 2.13257 A43 2.06015 -0.00000 -0.00000 -0.00000 -0.00000 2.06015 A44 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A45 2.00376 0.00000 0.00000 -0.00000 0.00000 2.00376 A46 2.07385 0.00000 0.00000 -0.00000 0.00000 2.07385 A47 2.20548 -0.00000 -0.00000 0.00000 -0.00000 2.20548 A48 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 A49 2.11168 -0.00000 -0.00000 -0.00000 -0.00000 2.11168 A50 2.12498 0.00000 -0.00000 0.00000 -0.00000 2.12498 A51 2.06630 0.00000 -0.00000 0.00000 -0.00000 2.06630 A52 2.12003 -0.00000 0.00000 -0.00000 0.00000 2.12003 A53 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A54 1.92756 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 -0.00000 -0.00000 0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 -0.00000 0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 -0.00000 0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.343873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763094 -1.701415 2.596211 2 9 0 -3.549697 -0.999440 1.766628 3 9 0 -6.991872 -0.956878 -1.398881 4 8 0 -0.814831 0.236338 -1.265759 5 7 0 -2.119058 2.019093 0.700594 6 7 0 1.555738 -1.052738 0.249910 7 7 0 -1.848860 2.725710 -0.421697 8 7 0 -3.658647 3.572111 0.623483 9 7 0 8.633011 0.990612 -1.670373 10 6 0 -1.514118 -0.222433 -0.134666 11 6 0 -0.878726 -1.580936 0.288761 12 6 0 -1.367050 0.817485 1.003900 13 6 0 -2.998751 -0.433054 -0.467701 14 6 0 -0.818893 -2.561904 -0.886643 15 6 0 0.489463 -1.408488 0.897811 16 6 0 -3.943046 -0.805912 0.487393 17 6 0 -3.470899 -0.247726 -1.767058 18 6 0 2.658965 -0.984288 1.074906 19 6 0 -5.286149 -0.988213 0.208253 20 6 0 -4.810063 -0.420029 -2.100278 21 6 0 -3.203639 2.529735 1.300475 22 6 0 2.417498 -1.300411 2.383294 23 6 0 -5.695412 -0.787367 -1.100592 24 6 0 3.954003 -0.573950 0.498516 25 6 0 -2.799199 3.644534 -0.422033 26 6 0 5.152192 -0.726441 1.207435 27 6 0 3.990404 -0.017027 -0.785729 28 6 0 6.357599 -0.323678 0.655671 29 6 0 5.190420 0.387237 -1.349054 30 6 0 6.379639 0.236290 -0.627168 31 6 0 7.625822 0.653180 -1.204232 32 1 0 -1.530257 -1.997722 1.061589 33 1 0 -0.312880 1.081549 1.107280 34 1 0 -1.734993 0.429369 1.952529 35 1 0 -0.160207 -2.178876 -1.666835 36 1 0 -1.815019 -2.714664 -1.308653 37 1 0 -0.436364 -3.527136 -0.546789 38 1 0 -1.012604 1.183166 -1.366212 39 1 0 -2.758062 0.032925 -2.532524 40 1 0 -5.983067 -1.274504 0.985439 41 1 0 -5.163972 -0.273728 -3.113432 42 1 0 -3.612961 2.120618 2.212715 43 1 0 3.102398 -1.307210 3.218169 44 1 0 -2.866865 4.390501 -1.200646 45 1 0 5.152719 -1.174052 2.194993 46 1 0 3.064107 0.097016 -1.336053 47 1 0 7.280618 -0.446534 1.210576 48 1 0 5.210069 0.820105 -2.342753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447601 0.000000 3 F 8.755261 4.676626 0.000000 4 O 4.599951 4.266382 6.292640 0.000000 5 N 5.073692 3.506379 6.083462 2.957325 0.000000 6 N 2.560116 5.326232 8.705707 3.094927 4.810758 7 N 5.960664 4.643098 6.400541 2.824647 1.353460 8 N 7.159157 4.713568 5.975959 4.773249 2.188183 9 N 9.348065 12.813729 15.748123 9.486535 11.058311 10 C 3.851074 2.891754 5.669519 1.406714 2.467397 11 C 2.834504 3.107462 6.372452 2.392301 3.829914 12 C 3.663035 2.940564 6.368700 2.407079 1.449611 13 C 5.014756 2.369928 4.133583 2.419605 2.855135 14 C 3.920892 4.115633 6.398763 2.823811 5.019491 15 C 1.745063 4.151744 7.838949 3.014577 4.311796 16 C 5.234195 1.352264 3.588337 3.734376 3.369427 17 C 6.251242 3.613616 3.610499 2.745963 3.613204 18 C 2.534357 6.247095 9.962882 4.363015 5.655962 19 C 6.542503 2.333222 2.343790 4.864661 4.395083 20 C 7.399936 4.108187 2.353817 4.133899 4.586470 21 C 5.942772 3.576609 5.813235 4.189467 1.340495 22 C 1.715573 6.006520 10.146877 5.111276 5.867787 23 C 7.497609 3.587481 1.341089 4.989521 4.889866 24 C 3.981633 7.621986 11.115706 5.148885 6.606571 25 C 7.097810 5.188447 6.301249 4.033037 2.089245 26 C 4.705682 8.724110 12.422732 6.530620 7.788833 27 C 4.968925 8.020773 11.039460 4.835795 6.609121 28 C 6.079666 9.992267 13.521483 7.446427 8.794562 29 C 6.287193 9.381898 12.256320 6.007725 7.764824 30 C 6.759471 10.288295 13.446802 7.222756 8.784600 31 C 8.190514 11.681156 14.707384 8.451164 10.022813 32 H 2.775306 2.360463 6.080009 3.304452 4.075758 33 H 3.334595 3.904131 7.419229 2.568589 2.075250 34 H 3.345894 2.317154 6.386580 3.352810 2.059628 35 H 4.387940 4.966728 6.945266 2.534296 5.202381 36 H 4.787620 3.925361 5.467884 3.116189 5.151502 37 H 3.827585 4.629686 7.092741 3.850181 5.928582 38 H 5.212937 4.584245 6.350787 0.972465 2.488916 39 H 6.458359 4.491678 4.493329 2.328565 3.847888 40 H 6.948924 2.570449 2.608363 5.836198 5.085222 41 H 8.352750 5.191101 2.597613 4.752798 5.392154 42 H 5.822789 3.152420 5.825088 4.845598 2.128041 43 H 2.452462 6.815576 11.105592 6.150841 6.683269 44 H 8.043890 6.190512 6.756437 4.633805 3.130097 45 H 4.439358 8.714703 12.667052 7.041141 8.081346 46 H 4.898134 7.387236 10.111248 3.882076 5.891308 47 H 6.780327 10.858667 14.518047 8.493224 9.731049 48 H 7.108236 9.845368 12.366727 6.148181 8.025936 6 7 8 9 10 6 N 0.000000 7 N 5.130206 0.000000 8 N 6.979871 2.254800 0.000000 9 N 7.612526 10.697634 12.767567 0.000000 10 C 3.203329 2.980937 4.424066 10.334122 0.000000 11 C 2.491409 4.471366 5.864631 10.046104 1.558379 12 C 3.550904 2.430184 3.603346 10.352918 1.548996 13 C 4.652133 3.361869 4.203272 11.780115 1.536037 14 C 3.034503 5.407021 6.926097 10.127837 2.553808 15 C 1.297412 4.929548 6.487560 8.869533 2.546972 16 C 5.509442 4.205285 4.389361 12.885677 2.574316 17 C 5.475699 3.644493 4.510110 12.167475 2.548399 18 C 1.379280 6.026972 7.802357 6.864839 4.411134 19 C 6.842318 5.099512 4.859808 14.184075 3.864225 20 C 6.815213 4.634872 4.968079 13.523719 3.842647 21 C 6.048923 2.199934 1.323593 12.300452 3.533913 22 C 2.314152 6.502264 7.984857 7.766183 4.791634 23 C 7.380613 5.253434 5.111349 14.449552 4.328439 24 C 2.458194 6.738528 8.669364 5.389345 5.515870 25 C 6.440602 1.321886 1.355359 11.802418 4.085027 26 C 3.736014 7.974092 9.820867 4.831786 6.818719 27 C 2.841275 6.461589 8.565966 4.832362 5.546696 28 C 4.873812 8.820740 10.747251 3.509321 7.911941 29 C 4.223876 7.475287 9.609387 3.509805 6.840853 30 C 5.069603 8.599280 10.651714 2.595181 7.922397 31 C 6.470750 9.730228 11.798302 1.159990 9.243872 32 H 3.327939 4.961094 5.978713 10.940098 2.140779 33 H 2.963443 2.720344 4.198942 9.367635 2.164664 34 H 3.990547 3.305011 3.917095 10.997086 2.197729 35 H 2.808303 5.334500 7.110449 9.346997 2.829892 36 H 4.068553 5.512305 6.830494 11.091494 2.771282 37 H 3.275034 6.411621 7.883651 10.194412 3.500352 38 H 3.769284 1.992705 4.082583 9.652330 1.934924 39 H 5.246853 3.540244 4.826724 11.463725 2.713361 40 H 7.577847 5.922282 5.387357 15.027103 4.725781 41 H 7.554696 5.218433 5.569651 13.929742 4.711382 42 H 6.374813 3.227741 2.152807 12.896476 3.924949 43 H 3.356706 7.350376 8.732234 7.730815 5.807793 44 H 7.161870 2.101101 2.150378 12.001126 4.923962 45 H 4.091007 8.430737 10.130937 5.633760 7.125981 46 H 2.472325 5.646532 7.817383 5.650042 4.743998 47 H 5.836490 9.801776 11.668835 3.492022 8.899847 48 H 4.856293 7.559780 9.748139 3.492520 7.153826 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528222 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900491 3.870882 2.495283 0.000000 16 C 3.167045 3.088358 1.393887 3.838205 4.492068 17 C 3.566959 3.638552 1.394847 3.628179 4.912571 18 C 3.672774 4.411374 5.890097 4.293255 2.217667 19 C 4.447829 4.387817 2.448940 4.861242 5.831793 20 C 4.744537 4.798094 2.438510 4.689348 6.168514 21 C 4.829742 2.528403 3.456378 6.032851 5.413940 22 C 3.915464 4.550935 6.181928 4.770543 2.436321 23 C 5.075482 5.073377 2.792502 5.193764 6.529324 24 C 4.940980 5.523143 7.020984 5.352678 3.585935 25 C 5.612396 3.475132 4.082724 6.531260 6.171735 26 C 6.160040 6.702659 8.326465 6.588470 4.722509 27 C 5.225780 5.709772 7.008745 5.442052 4.126386 28 C 7.353892 7.816247 9.424183 7.674010 5.972476 29 C 6.587160 6.980109 8.277209 6.709926 5.511083 30 C 7.538242 7.937843 9.403598 7.727618 6.302779 31 C 8.918948 9.261457 10.705323 9.041617 7.719889 32 H 1.093373 2.820523 2.635030 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184080 2.624483 34 H 2.746387 1.088997 2.863279 4.224671 3.072190 35 H 2.167523 4.191357 3.541631 1.090540 2.755536 36 H 2.171110 4.245545 2.704471 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726297 38 H 3.224457 2.424208 2.713719 3.780617 3.754821 39 H 3.754477 3.880301 2.130390 3.633516 4.938753 40 H 5.160772 5.067976 3.424295 5.641878 6.474510 41 H 5.625571 5.706118 3.422494 5.392036 7.024178 42 H 4.987899 2.864176 3.752749 6.272069 5.568971 43 H 4.950324 5.421557 7.181490 5.813799 3.495962 44 H 6.467542 4.458241 4.880706 7.254566 7.021163 45 H 6.338581 6.920427 8.607292 6.861689 4.845988 46 H 4.582737 5.062569 6.147622 4.727527 3.726323 47 H 8.289241 8.742003 10.415480 8.629902 6.866074 48 H 7.054310 7.379606 8.512988 7.064462 6.144266 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630501 6.796654 0.000000 19 C 1.383863 2.783039 7.992242 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512032 4.146743 6.838813 4.231519 4.779836 22 C 6.655486 7.280576 1.367523 8.010896 8.550739 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900463 7.769711 1.475712 9.253987 9.142553 25 C 4.684220 4.172525 7.311523 5.295709 4.835365 26 C 9.124041 9.134246 2.510026 10.489321 10.501494 27 C 8.073588 7.529095 2.484007 9.380067 8.907226 28 C 10.313300 10.122981 3.780484 11.671275 11.503097 29 C 9.392356 8.694616 3.763632 10.680617 10.061098 30 C 10.434858 9.928077 4.269693 11.759590 11.305320 31 C 11.782583 11.147449 5.704861 13.092299 12.514229 32 H 2.751665 3.850950 4.310081 3.981710 4.821166 33 H 4.138221 4.472345 3.619474 5.461279 5.724319 34 H 2.923703 4.160186 4.698458 4.202707 5.157788 35 H 4.564603 3.834066 4.109977 5.586494 4.990249 36 H 3.376035 3.006302 5.356500 4.162977 3.855167 37 H 4.557567 4.631629 4.321693 5.525997 5.585400 38 H 3.997471 2.872515 4.912976 5.045494 4.186858 39 H 3.350781 1.082977 6.587294 3.865980 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413249 4.633338 7.090282 4.059834 5.146829 43 H 7.572762 8.317645 2.212349 8.917908 9.574968 44 H 5.568694 4.711564 8.037493 6.063703 5.265601 45 H 9.261986 9.535340 2.740332 10.627871 10.875428 46 H 7.296604 6.558270 2.673216 8.560921 7.928047 47 H 11.252679 11.157999 4.654811 12.618309 12.535830 48 H 9.717674 8.765323 4.630805 10.952089 10.099494 21 22 23 24 25 21 C 0.000000 22 C 6.887648 0.000000 23 C 4.793456 8.844206 0.000000 24 C 7.842693 2.537909 9.783348 0.000000 25 C 2.091263 7.715975 5.337625 8.015532 0.000000 26 C 8.968347 3.031606 11.090590 1.400527 9.218742 27 C 7.911543 3.763485 9.721502 1.400276 7.722565 28 C 9.998751 4.411698 12.189116 2.421696 10.037684 29 C 9.059279 4.946481 10.951838 2.422008 8.677752 30 C 10.040663 5.207964 12.127607 2.794166 9.793328 31 C 11.272633 6.619176 13.399298 4.229356 10.873872 32 H 4.832716 4.221128 4.846493 5.693969 5.970460 33 H 3.238990 3.841472 6.110580 4.617094 3.884517 34 H 2.644548 4.518947 5.146543 5.956969 4.136226 35 H 6.343377 4.880554 5.735453 4.918461 6.513518 36 H 6.019929 5.791787 4.337650 6.413278 6.495699 37 H 6.910564 4.657062 5.955721 5.393449 7.551914 38 H 3.704741 5.656196 5.087459 5.588547 3.184608 39 H 4.596137 7.261506 3.369174 7.389676 4.183251 40 H 4.721939 8.516112 2.161383 9.973627 6.026187 41 H 5.584343 9.420550 2.144243 9.811920 5.309290 42 H 1.080325 6.935342 4.875549 8.213289 3.150623 43 H 7.626651 1.079884 9.814448 2.942688 8.520545 44 H 3.135518 8.553105 5.900933 8.605647 1.080409 45 H 9.184058 2.744605 11.344265 2.162193 9.659223 46 H 7.221775 4.025475 8.807198 2.146568 6.913658 47 H 10.898895 5.074871 13.184651 3.404355 11.000226 48 H 9.326652 5.884774 11.093081 3.404982 8.707178 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803862 6.149263 8.073752 7.527730 8.391016 33 H 5.757245 4.827899 6.831830 6.066462 6.965097 34 H 7.023131 6.362193 8.230369 7.672260 8.517005 35 H 6.212292 4.762092 7.163630 5.942654 7.048654 36 H 7.669795 6.422900 8.738826 7.661567 8.736417 37 H 6.492545 5.654577 7.606970 6.901206 7.786381 38 H 6.948019 5.177598 7.789640 6.253904 7.489194 39 H 8.782712 6.971053 9.663696 8.043911 9.336451 40 H 11.150948 10.207273 12.381634 11.535080 12.558643 41 H 11.193662 9.449164 12.122510 10.524417 11.819331 42 H 9.270611 8.448157 10.383209 9.653514 10.557825 43 H 2.929504 4.299340 4.257941 5.300048 5.282926 44 H 9.812605 8.162144 10.524264 8.998222 10.153038 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279467 3.311495 0.000000 34 H 9.881300 2.593542 1.778255 0.000000 35 H 8.297999 3.058455 4.283619 4.731034 0.000000 36 H 10.024109 2.492618 4.743879 4.530635 1.775885 37 H 9.105279 2.474387 4.898078 4.856641 1.774421 38 H 8.656185 4.034877 2.572568 3.479095 3.481420 39 H 10.486855 4.306817 4.508514 4.617308 3.519990 40 H 13.918064 4.511803 6.141405 4.678096 6.462055 41 H 12.964684 5.797140 6.571475 6.157613 5.546161 42 H 11.838038 4.756413 3.632105 2.540627 6.742259 43 H 6.622848 5.156466 4.671846 5.293194 5.938658 44 H 11.138405 6.907504 4.774780 5.187891 7.120397 45 H 4.583638 6.828265 6.011957 7.076039 6.644590 46 H 4.597384 5.589704 4.282899 5.827228 3.960467 47 H 2.675786 8.947620 7.746414 9.088396 8.163724 48 H 2.675809 8.059881 6.517212 8.175329 6.187941 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979983 4.815647 0.000000 39 H 3.152211 4.691211 2.393733 0.000000 40 H 4.970870 6.179644 6.022949 4.948343 0.000000 41 H 4.520053 6.286700 4.733833 2.493972 4.298048 42 H 6.246005 7.042922 4.522100 5.254198 4.318618 43 H 6.830376 5.623684 6.644680 8.319340 9.355845 44 H 7.183413 8.308059 3.708462 4.557873 6.825098 45 H 7.949743 6.655240 7.499992 9.294443 11.201735 46 H 5.631356 5.100069 4.219029 5.944181 9.440432 47 H 9.706779 8.492953 8.835910 10.724541 13.291410 48 H 7.931949 7.348891 6.309288 8.009168 11.863834 41 42 43 44 45 41 H 0.000000 42 H 6.042050 0.000000 43 H 10.463753 7.606378 0.000000 44 H 5.539900 4.166540 9.360659 0.000000 45 H 11.637185 9.364417 2.295307 10.334812 0.000000 46 H 8.426020 7.827640 4.765947 7.323167 4.294904 47 H 13.175536 11.236753 4.714734 11.497057 2.454855 48 H 10.459979 10.014464 6.315979 8.904438 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833759 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9417489528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8996316708 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 742. Iteration 1 A*A^-1 deviation from orthogonality is 4.26D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3121 594. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000543 -0.000003443 -0.000002276 2 9 0.000000382 -0.000002260 -0.000000367 3 9 -0.000000336 0.000001994 0.000000456 4 8 -0.000000267 0.000001626 0.000000616 5 7 0.000000163 -0.000000849 0.000003232 6 7 0.000000073 -0.000000369 -0.000001634 7 7 0.000000051 0.000000571 0.000004140 8 7 0.000000269 -0.000000843 0.000005681 9 7 -0.000000252 0.000001942 -0.000000601 10 6 -0.000000017 0.000000156 0.000000176 11 6 -0.000000000 -0.000000333 -0.000001741 12 6 0.000000279 -0.000001326 0.000001506 13 6 -0.000000123 0.000000659 0.000000240 14 6 -0.000000250 0.000001158 -0.000003069 15 6 0.000000130 -0.000001279 -0.000001843 16 6 0.000000092 -0.000000552 -0.000000074 17 6 -0.000000397 0.000002382 0.000000601 18 6 0.000000224 -0.000001526 -0.000001784 19 6 0.000000040 -0.000000172 0.000000049 20 6 -0.000000476 0.000002856 0.000000662 21 6 0.000000359 -0.000001591 0.000004137 22 6 0.000000525 -0.000003235 -0.000002151 23 6 -0.000000277 0.000001564 0.000000379 24 6 0.000000128 -0.000000794 -0.000001531 25 6 -0.000000020 0.000000596 0.000005551 26 6 0.000000265 -0.000001730 -0.000002024 27 6 -0.000000156 0.000000880 -0.000000835 28 6 0.000000118 -0.000001095 -0.000001708 29 6 -0.000000342 0.000001587 -0.000000569 30 6 -0.000000205 0.000000587 -0.000001001 31 6 -0.000000247 0.000001348 -0.000000766 32 1 0.000000203 -0.000001400 -0.000002162 33 1 0.000000306 -0.000001470 0.000001614 34 1 0.000000458 -0.000002552 0.000001069 35 1 -0.000000437 0.000002155 -0.000002702 36 1 -0.000000362 0.000001735 -0.000003029 37 1 -0.000000213 0.000000694 -0.000004413 38 1 -0.000000276 0.000001813 0.000001893 39 1 -0.000000566 0.000003377 0.000000791 40 1 0.000000201 -0.000001168 -0.000000191 41 1 -0.000000714 0.000004198 0.000000934 42 1 0.000000575 -0.000002830 0.000003698 43 1 0.000000708 -0.000004343 -0.000002302 44 1 -0.000000143 0.000001619 0.000006537 45 1 0.000000482 -0.000003054 -0.000002600 46 1 -0.000000287 0.000001640 -0.000000451 47 1 0.000000285 -0.000001825 -0.000002135 48 1 -0.000000495 0.000002900 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006537 RMS 0.000001800 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 0.000000019 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 123 124 125 127 207 DE= -1.68D-11 DEPred=-9.34D-11 R= 1.80D-01 Trust test= 1.80D-01 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00301 0.00373 0.00489 0.00505 0.00565 Eigenvalues --- 0.00823 0.01002 0.01205 0.01495 0.01511 Eigenvalues --- 0.01720 0.01857 0.01922 0.02083 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02206 Eigenvalues --- 0.02213 0.02221 0.02230 0.02245 0.02254 Eigenvalues --- 0.02267 0.02279 0.02287 0.02322 0.02480 Eigenvalues --- 0.02516 0.02617 0.02789 0.03680 0.03968 Eigenvalues --- 0.05021 0.05173 0.05314 0.05519 0.05621 Eigenvalues --- 0.05700 0.06000 0.06398 0.06540 0.06963 Eigenvalues --- 0.08170 0.08412 0.08433 0.09333 0.12301 Eigenvalues --- 0.14647 0.15148 0.15513 0.15903 0.15978 Eigenvalues --- 0.15989 0.16001 0.16006 0.16009 0.16013 Eigenvalues --- 0.16043 0.16111 0.16177 0.16479 0.16750 Eigenvalues --- 0.17337 0.19583 0.21603 0.22107 0.22216 Eigenvalues --- 0.22873 0.23159 0.23280 0.24078 0.24094 Eigenvalues --- 0.24650 0.24848 0.24926 0.25013 0.25108 Eigenvalues --- 0.25654 0.25887 0.26393 0.27001 0.27919 Eigenvalues --- 0.28789 0.29547 0.30094 0.31599 0.31866 Eigenvalues --- 0.32723 0.33313 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34707 0.34883 0.35025 0.35237 Eigenvalues --- 0.35489 0.35492 0.35580 0.35618 0.35673 Eigenvalues --- 0.35755 0.35802 0.36065 0.36076 0.36586 Eigenvalues --- 0.37138 0.40698 0.41734 0.42344 0.42699 Eigenvalues --- 0.42990 0.43740 0.44344 0.46091 0.46655 Eigenvalues --- 0.46762 0.46983 0.47642 0.47883 0.48027 Eigenvalues --- 0.48401 0.49311 0.50070 0.50597 0.52269 Eigenvalues --- 0.52587 0.53726 0.55708 0.56561 0.61397 Eigenvalues --- 0.63940 0.67258 1.32978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-6.22338520D-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: 0.94035 0.05965 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000559 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 3.29769 0.00000 0.00000 -0.00000 0.00000 3.29769 R2 3.24196 0.00000 -0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 -0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 -0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 -0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 -0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 -0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50123 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0.00000 0.00000 2.04653 R32 2.58424 0.00000 0.00000 -0.00000 -0.00000 2.58424 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 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64436 0.00000 -0.00000 0.00000 0.00000 2.64436 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.781332D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701409 2.596213 2 9 0 -3.549698 -0.999443 1.766627 3 9 0 -6.991869 -0.956886 -1.398886 4 8 0 -0.814831 0.236344 -1.265756 5 7 0 -2.119064 2.019095 0.700597 6 7 0 1.555739 -1.052734 0.249911 7 7 0 -1.848864 2.725714 -0.421693 8 7 0 -3.658657 3.572108 0.623481 9 7 0 8.633015 0.990597 -1.670378 10 6 0 -1.514118 -0.222429 -0.134664 11 6 0 -0.878725 -1.580932 0.288763 12 6 0 -1.367053 0.817488 1.003903 13 6 0 -2.998751 -0.433053 -0.467700 14 6 0 -0.818891 -2.561900 -0.886641 15 6 0 0.489464 -1.408483 0.897813 16 6 0 -3.943046 -0.805915 0.487392 17 6 0 -3.470897 -0.247724 -1.767057 18 6 0 2.658966 -0.984284 1.074907 19 6 0 -5.286148 -0.988218 0.208250 20 6 0 -4.810062 -0.420030 -2.100279 21 6 0 -3.203649 2.529733 1.300474 22 6 0 2.417500 -1.300406 2.383295 23 6 0 -5.695410 -0.787372 -1.100595 24 6 0 3.954005 -0.573949 0.498516 25 6 0 -2.799206 3.644535 -0.422031 26 6 0 5.152194 -0.726445 1.207433 27 6 0 3.990406 -0.017025 -0.785729 28 6 0 6.357602 -0.323686 0.655668 29 6 0 5.190423 0.387236 -1.349054 30 6 0 6.379642 0.236284 -0.627170 31 6 0 7.625826 0.653169 -1.204236 32 1 0 -1.530255 -1.997718 1.061590 33 1 0 -0.312884 1.081554 1.107285 34 1 0 -1.734997 0.429371 1.952531 35 1 0 -0.160205 -2.178871 -1.666833 36 1 0 -1.815017 -2.714661 -1.308651 37 1 0 -0.436360 -3.527131 -0.546787 38 1 0 -1.012605 1.183171 -1.366209 39 1 0 -2.758061 0.032930 -2.532522 40 1 0 -5.983066 -1.274513 0.985435 41 1 0 -5.163970 -0.273728 -3.113433 42 1 0 -3.612972 2.120613 2.212712 43 1 0 3.102400 -1.307206 3.218169 44 1 0 -2.866872 4.390502 -1.200644 45 1 0 5.152722 -1.174057 2.194991 46 1 0 3.064108 0.097022 -1.336051 47 1 0 7.280622 -0.446546 1.210571 48 1 0 5.210072 0.820105 -2.342753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447602 0.000000 3 F 8.755262 4.676626 0.000000 4 O 4.599950 4.266382 6.292640 0.000000 5 N 5.073692 3.506381 6.083463 2.957324 0.000000 6 N 2.560116 5.326233 8.705707 3.094927 4.810761 7 N 5.960664 4.643100 6.400544 2.824647 1.353460 8 N 7.159159 4.713569 5.975956 4.773247 2.188183 9 N 9.348066 12.813734 15.748124 9.486539 11.058324 10 C 3.851074 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107460 6.372451 2.392301 3.829914 12 C 3.663036 2.940565 6.368701 2.407079 1.449611 13 C 5.014756 2.369928 4.133583 2.419605 2.855135 14 C 3.920892 4.115630 6.398760 2.823812 5.019490 15 C 1.745063 4.151744 7.838948 3.014576 4.311797 16 C 5.234196 1.352264 3.588337 3.734376 3.369428 17 C 6.251242 3.613616 3.610499 2.745963 3.613203 18 C 2.534357 6.247097 9.962883 4.363015 5.655967 19 C 6.542504 2.333222 2.343790 4.864661 4.395084 20 C 7.399936 4.108187 2.353817 4.133899 4.586469 21 C 5.942774 3.576609 5.813232 4.189465 1.340495 22 C 1.715573 6.006522 10.146878 5.111276 5.867791 23 C 7.497609 3.587481 1.341089 4.989521 4.889867 24 C 3.981633 7.621989 11.115707 5.148886 6.606578 25 C 7.097810 5.188449 6.301249 4.033036 2.089245 26 C 4.705682 8.724113 12.422732 6.530621 7.788842 27 C 4.968925 8.020776 11.039460 4.835797 6.609128 28 C 6.079666 9.992271 13.521484 7.446429 8.794573 29 C 6.287193 9.381901 12.256321 6.007727 7.764833 30 C 6.759471 10.288298 13.446803 7.222758 8.784611 31 C 8.190514 11.681160 14.707385 8.451167 10.022825 32 H 2.775306 2.360462 6.080009 3.304453 4.075757 33 H 3.334595 3.904132 7.419230 2.568590 2.075250 34 H 3.345896 2.317155 6.386580 3.352810 2.059628 35 H 4.387940 4.966725 6.945263 2.534297 5.202381 36 H 4.787620 3.925357 5.467881 3.116190 5.151501 37 H 3.827585 4.629683 7.092738 3.850182 5.928582 38 H 5.212936 4.584246 6.350789 0.972465 2.488916 39 H 6.458359 4.491678 4.493329 2.328565 3.847886 40 H 6.948924 2.570449 2.608363 5.836198 5.085223 41 H 8.352750 5.191101 2.597613 4.752798 5.392153 42 H 5.822791 3.152420 5.825082 4.845596 2.128041 43 H 2.452462 6.815578 11.105594 6.150840 6.683273 44 H 8.043890 6.190514 6.756439 4.633805 3.130097 45 H 4.439357 8.714706 12.667052 7.041142 8.081355 46 H 4.898134 7.387238 10.111249 3.882077 5.891313 47 H 6.780327 10.858670 14.518048 8.493226 9.731061 48 H 7.108236 9.845371 12.366728 6.148183 8.025945 6 7 8 9 10 6 N 0.000000 7 N 5.130209 0.000000 8 N 6.979874 2.254800 0.000000 9 N 7.612526 10.697646 12.767584 0.000000 10 C 3.203331 2.980938 4.424064 10.334126 0.000000 11 C 2.491409 4.471367 5.864629 10.046104 1.558379 12 C 3.550908 2.430183 3.603346 10.352928 1.548996 13 C 4.652134 3.361870 4.203269 11.780119 1.536037 14 C 3.034502 5.407022 6.926095 10.127833 2.553808 15 C 1.297412 4.929549 6.487561 8.869533 2.546973 16 C 5.509443 4.205287 4.389360 12.885680 2.574316 17 C 5.475699 3.644494 4.510104 12.167477 2.548399 18 C 1.379280 6.026975 7.802363 6.864839 4.411135 19 C 6.842319 5.099515 4.859806 14.184078 3.864225 20 C 6.815213 4.634873 4.968074 13.523720 3.842647 21 C 6.048927 2.199934 1.323592 12.300468 3.533912 22 C 2.314152 6.502266 7.984862 7.766183 4.791635 23 C 7.380613 5.253437 5.111346 14.449553 4.328439 24 C 2.458194 6.738534 8.669373 5.389346 5.515873 25 C 6.440605 1.321886 1.355359 11.802433 4.085027 26 C 3.736014 7.974100 9.820879 4.831786 6.818722 27 C 2.841276 6.461595 8.565974 4.832362 5.546698 28 C 4.873811 8.820750 10.747265 3.509322 7.911944 29 C 4.223876 7.475295 9.609398 3.509806 6.840856 30 C 5.069603 8.599290 10.651728 2.595181 7.922400 31 C 6.470750 9.730239 11.798318 1.159990 9.243875 32 H 3.327939 4.961094 5.978712 10.940098 2.140779 33 H 2.963449 2.720343 4.198943 9.367647 2.164664 34 H 3.990551 3.305011 3.917096 10.997097 2.197729 35 H 2.808302 5.334501 7.110447 9.346992 2.829892 36 H 4.068552 5.512307 6.830491 11.091490 2.771282 37 H 3.275032 6.411621 7.883649 10.194405 3.500352 38 H 3.769285 1.992706 4.082582 9.652336 1.934924 39 H 5.246853 3.540244 4.826718 11.463727 2.713361 40 H 7.577848 5.922285 5.387357 15.027106 4.725781 41 H 7.554696 5.218434 5.569645 13.929742 4.711382 42 H 6.374817 3.227741 2.152807 12.896493 3.924947 43 H 3.356706 7.350378 8.732240 7.730815 5.807794 44 H 7.161873 2.101101 2.150378 12.001142 4.923961 45 H 4.091007 8.430744 10.130949 5.633760 7.125983 46 H 2.472325 5.646536 7.817389 5.650042 4.744000 47 H 5.836490 9.801787 11.668851 3.492022 8.899850 48 H 4.856293 7.559788 9.748150 3.492520 7.153829 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900492 3.870882 2.495283 0.000000 16 C 3.167044 3.088358 1.393887 3.838202 4.492068 17 C 3.566960 3.638551 1.394847 3.628179 4.912571 18 C 3.672774 4.411378 5.890098 4.293254 2.217667 19 C 4.447828 4.387817 2.448940 4.861239 5.831793 20 C 4.744537 4.798093 2.438510 4.689347 6.168514 21 C 4.829741 2.528403 3.456375 6.032849 5.413941 22 C 3.915464 4.550939 6.181929 4.770542 2.436321 23 C 5.075481 5.073377 2.792502 5.193762 6.529324 24 C 4.940980 5.523149 7.020985 5.352676 3.585935 25 C 5.612395 3.475132 4.082723 6.531259 6.171736 26 C 6.160039 6.702667 8.326467 6.588467 4.722509 27 C 5.225780 5.709778 7.008747 5.442050 4.126387 28 C 7.353891 7.816256 9.424185 7.674006 5.972476 29 C 6.587161 6.980116 8.277211 6.709924 5.511083 30 C 7.538242 7.937852 9.403600 7.727615 6.302779 31 C 8.918948 9.261466 10.705325 9.041614 7.719889 32 H 1.093373 2.820523 2.635030 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184081 2.624485 34 H 2.746387 1.088997 2.863279 4.224671 3.072192 35 H 2.167523 4.191358 3.541629 1.090540 2.755535 36 H 2.171110 4.245545 2.704470 1.092564 3.447494 37 H 2.163683 4.706011 4.018136 1.092475 2.726296 38 H 3.224457 2.424208 2.713720 3.780618 3.754820 39 H 3.754478 3.880301 2.130390 3.633517 4.938753 40 H 5.160770 5.067976 3.424295 5.641874 6.474510 41 H 5.625571 5.706118 3.422494 5.392035 7.024178 42 H 4.987898 2.864176 3.752744 6.272066 5.568973 43 H 4.950324 5.421561 7.181492 5.813798 3.495962 44 H 6.467541 4.458241 4.880706 7.254566 7.021163 45 H 6.338580 6.920434 8.607294 6.861685 4.845988 46 H 4.582738 5.062573 6.147623 4.727528 3.726323 47 H 8.289240 8.742012 10.415482 8.629897 6.866074 48 H 7.054311 7.379613 8.512990 7.064461 6.144266 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630502 6.796654 0.000000 19 C 1.383863 2.783039 7.992243 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512031 4.146738 6.838820 4.231517 4.779831 22 C 6.655488 7.280576 1.367523 8.010897 8.550740 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900465 7.769712 1.475712 9.253989 9.142554 25 C 4.684221 4.172523 7.311528 5.295710 4.835364 26 C 9.124043 9.134247 2.510026 10.489322 10.501495 27 C 8.073590 7.529096 2.484007 9.380068 8.907227 28 C 10.313303 10.122983 3.780484 11.671277 11.503097 29 C 9.392359 8.694617 3.763632 10.680619 10.061099 30 C 10.434861 9.928078 4.269693 11.759592 11.305320 31 C 11.782586 11.147450 5.704861 13.092301 12.514230 32 H 2.751665 3.850951 4.310081 3.981710 4.821167 33 H 4.138222 4.472345 3.619480 5.461280 5.724319 34 H 2.923703 4.160185 4.698464 4.202707 5.157787 35 H 4.564601 3.834065 4.109976 5.586491 4.990247 36 H 3.376032 3.006302 5.356498 4.162973 3.855166 37 H 4.557564 4.631629 4.321690 5.525993 5.585399 38 H 3.997472 2.872515 4.912977 5.045496 4.186859 39 H 3.350781 1.082977 6.587294 3.865981 2.145394 40 H 2.151584 3.865424 8.647368 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413245 4.633332 7.090289 4.059830 5.146822 43 H 7.572764 8.317646 2.212349 8.917910 9.574969 44 H 5.568695 4.711562 8.037497 6.063705 5.265600 45 H 9.261988 9.535341 2.740332 10.627873 10.875429 46 H 7.296606 6.558271 2.673216 8.560923 7.928048 47 H 11.252682 11.158000 4.654811 12.618311 12.535831 48 H 9.717676 8.765324 4.630806 10.952091 10.099495 21 22 23 24 25 21 C 0.000000 22 C 6.887654 0.000000 23 C 4.793453 8.844207 0.000000 24 C 7.842703 2.537909 9.783349 0.000000 25 C 2.091263 7.715978 5.337625 8.015539 0.000000 26 C 8.968359 3.031606 11.090591 1.400527 9.218752 27 C 7.911551 3.763484 9.721502 1.400276 7.722573 28 C 9.998765 4.411699 12.189117 2.421695 10.037696 29 C 9.059290 4.946481 10.951840 2.422008 8.677761 30 C 10.040676 5.207964 12.127608 2.794166 9.793340 31 C 11.272648 6.619177 13.399299 4.229356 10.873886 32 H 4.832714 4.221128 4.846493 5.693969 5.970460 33 H 3.238991 3.841476 6.110581 4.617102 3.884517 34 H 2.644549 4.518951 5.146543 5.956976 4.136226 35 H 6.343375 4.880553 5.735450 4.918459 6.513518 36 H 6.019925 5.791786 4.337647 6.413276 6.495698 37 H 6.910562 4.657060 5.955719 5.393445 7.551914 38 H 3.704740 5.656196 5.087460 5.588549 3.184607 39 H 4.596132 7.261506 3.369174 7.389676 4.183247 40 H 4.721938 8.516114 2.161383 9.973629 6.026189 41 H 5.584338 9.420551 2.144243 9.811920 5.309288 42 H 1.080325 6.935349 4.875544 8.213299 3.150623 43 H 7.626658 1.079884 9.814450 2.942688 8.520549 44 H 3.135518 8.553107 5.900933 8.605654 1.080409 45 H 9.184070 2.744606 11.344266 2.162193 9.659233 46 H 7.221781 4.025475 8.807199 2.146568 6.913663 47 H 10.898910 5.074871 13.184652 3.404355 11.000239 48 H 9.326662 5.884773 11.093082 3.404982 8.707187 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803862 6.149263 8.073751 7.527731 8.391016 33 H 5.757254 4.827907 6.831841 6.066471 6.965108 34 H 7.023139 6.362200 8.230378 7.672268 8.517013 35 H 6.212289 4.762090 7.163626 5.942652 7.048650 36 H 7.669792 6.422899 8.738822 7.661565 8.736414 37 H 6.492539 5.654574 7.606963 6.901202 7.786375 38 H 6.948022 5.177601 7.789644 6.253908 7.489198 39 H 8.782713 6.971054 9.663697 8.043912 9.336452 40 H 11.150950 10.207275 12.381637 11.535082 12.558645 41 H 11.193662 9.449164 12.122510 10.524417 11.819331 42 H 9.270624 8.448166 10.383224 9.653525 10.557839 43 H 2.929504 4.299340 4.257941 5.300047 5.282926 44 H 9.812615 8.162151 10.524276 8.998232 10.153050 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279478 3.311495 0.000000 34 H 9.881310 2.593541 1.778255 0.000000 35 H 8.297996 3.058455 4.283621 4.731035 0.000000 36 H 10.024106 2.492617 4.743880 4.530634 1.775885 37 H 9.105273 2.474387 4.898079 4.856640 1.774421 38 H 8.656190 4.034877 2.572568 3.479095 3.481421 39 H 10.486856 4.306818 4.508513 4.617307 3.519991 40 H 13.918066 4.511802 6.141406 4.678096 6.462051 41 H 12.964685 5.797141 6.571475 6.157613 5.546159 42 H 11.838053 4.756411 3.632106 2.540627 6.742257 43 H 6.622848 5.156466 4.671850 5.293199 5.938657 44 H 11.138419 6.907504 4.774780 5.187891 7.120396 45 H 4.583638 6.828264 6.011966 7.076047 6.644586 46 H 4.597384 5.589705 4.282905 5.827233 3.960468 47 H 2.675786 8.947619 7.746425 9.088406 8.163719 48 H 2.675810 8.059882 6.517220 8.175336 6.187940 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979984 4.815647 0.000000 39 H 3.152213 4.691212 2.393733 0.000000 40 H 4.970865 6.179640 6.022950 4.948343 0.000000 41 H 4.520053 6.286700 4.733833 2.493972 4.298048 42 H 6.246000 7.042920 4.522099 5.254193 4.318615 43 H 6.830375 5.623682 6.644680 8.319340 9.355847 44 H 7.183412 8.308058 3.708462 4.557870 6.825101 45 H 7.949739 6.655234 7.499995 9.294443 11.201736 46 H 5.631356 5.100069 4.219031 5.944182 9.440433 47 H 9.706774 8.492946 8.835914 10.724541 13.291412 48 H 7.931948 7.348887 6.309292 8.009169 11.863836 41 42 43 44 45 41 H 0.000000 42 H 6.042043 0.000000 43 H 10.463754 7.606387 0.000000 44 H 5.539898 4.166540 9.360663 0.000000 45 H 11.637185 9.364430 2.295308 10.334822 0.000000 46 H 8.426020 7.827646 4.765947 7.323171 4.294904 47 H 13.175536 11.236769 4.714735 11.497070 2.454855 48 H 10.459979 10.014474 6.315979 8.904447 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627194 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9415177414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8994004573 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3154. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2273 1747. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3498. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 3447 3026. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000542 -0.000003478 -0.000002286 2 9 0.000000379 -0.000002242 -0.000000375 3 9 -0.000000354 0.000002013 0.000000462 4 8 -0.000000285 0.000001670 0.000000620 5 7 0.000000198 -0.000000871 0.000003218 6 7 0.000000005 -0.000000438 -0.000001571 7 7 -0.000000156 0.000000410 0.000004147 8 7 0.000000226 -0.000000627 0.000005714 9 7 -0.000000443 0.000001941 -0.000000497 10 6 -0.000000066 0.000000174 0.000000197 11 6 0.000000014 -0.000000386 -0.000001772 12 6 0.000000227 -0.000001271 0.000001495 13 6 -0.000000129 0.000000650 0.000000215 14 6 -0.000000266 0.000001157 -0.000003051 15 6 0.000000244 -0.000001194 -0.000001891 16 6 0.000000123 -0.000000551 -0.000000103 17 6 -0.000000345 0.000002356 0.000000641 18 6 0.000000182 -0.000001502 -0.000001835 19 6 0.000000039 -0.000000133 0.000000048 20 6 -0.000000479 0.000002852 0.000000646 21 6 0.000000530 -0.000001777 0.000004192 22 6 0.000000535 -0.000003237 -0.000002113 23 6 -0.000000270 0.000001573 0.000000397 24 6 0.000000130 -0.000000803 -0.000001555 25 6 0.000000102 0.000000625 0.000005457 26 6 0.000000255 -0.000001760 -0.000002021 27 6 -0.000000169 0.000000865 -0.000000814 28 6 0.000000132 -0.000001068 -0.000001673 29 6 -0.000000355 0.000001577 -0.000000595 30 6 -0.000000206 0.000000611 -0.000000997 31 6 -0.000000037 0.000001368 -0.000000871 32 1 0.000000208 -0.000001384 -0.000002154 33 1 0.000000292 -0.000001500 0.000001611 34 1 0.000000474 -0.000002539 0.000001073 35 1 -0.000000430 0.000002158 -0.000002708 36 1 -0.000000363 0.000001735 -0.000003032 37 1 -0.000000213 0.000000698 -0.000004417 38 1 -0.000000272 0.000001771 0.000001899 39 1 -0.000000581 0.000003342 0.000000785 40 1 0.000000189 -0.000001144 -0.000000188 41 1 -0.000000715 0.000004189 0.000000930 42 1 0.000000576 -0.000002808 0.000003736 43 1 0.000000712 -0.000004336 -0.000002300 44 1 -0.000000162 0.000001643 0.000006520 45 1 0.000000476 -0.000003048 -0.000002596 46 1 -0.000000285 0.000001615 -0.000000460 47 1 0.000000283 -0.000001795 -0.000002126 48 1 -0.000000491 0.000002899 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006520 RMS 0.000001799 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 0.000000070 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 123 124 125 127 208 Trust test= 0.00D+00 RLast= 1.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00287 0.00344 0.00490 0.00506 0.00560 Eigenvalues --- 0.00819 0.01001 0.01204 0.01488 0.01510 Eigenvalues --- 0.01719 0.01852 0.01912 0.02082 0.02102 Eigenvalues --- 0.02151 0.02167 0.02178 0.02196 0.02205 Eigenvalues --- 0.02214 0.02222 0.02229 0.02245 0.02254 Eigenvalues --- 0.02267 0.02279 0.02287 0.02323 0.02480 Eigenvalues --- 0.02517 0.02596 0.02778 0.03680 0.03968 Eigenvalues --- 0.05017 0.05172 0.05320 0.05519 0.05621 Eigenvalues --- 0.05700 0.06001 0.06395 0.06540 0.06947 Eigenvalues --- 0.08172 0.08415 0.08433 0.09333 0.12299 Eigenvalues --- 0.14646 0.15150 0.15513 0.15903 0.15978 Eigenvalues --- 0.15990 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16110 0.16181 0.16479 0.16771 Eigenvalues --- 0.17343 0.19584 0.21622 0.22111 0.22216 Eigenvalues --- 0.22874 0.23160 0.23281 0.24082 0.24096 Eigenvalues --- 0.24649 0.24846 0.24915 0.25013 0.25117 Eigenvalues --- 0.25669 0.25888 0.26394 0.27005 0.27926 Eigenvalues --- 0.28789 0.29549 0.30091 0.31601 0.31867 Eigenvalues --- 0.32723 0.33321 0.33742 0.34509 0.34525 Eigenvalues --- 0.34599 0.34709 0.34883 0.35035 0.35247 Eigenvalues --- 0.35492 0.35493 0.35580 0.35618 0.35673 Eigenvalues --- 0.35756 0.35803 0.36066 0.36077 0.36601 Eigenvalues --- 0.37150 0.40702 0.41745 0.42347 0.42700 Eigenvalues --- 0.42992 0.43741 0.44345 0.46091 0.46671 Eigenvalues --- 0.46777 0.46988 0.47643 0.47885 0.48035 Eigenvalues --- 0.48437 0.49315 0.50081 0.50619 0.52273 Eigenvalues --- 0.52600 0.53730 0.55715 0.56563 0.61410 Eigenvalues --- 0.63943 0.67491 1.33078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.20036968D-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= 2.87490101D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005087 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 3.29769 0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 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0.00000 0.00000 0.00933 D104 -3.11917 -0.00000 0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 -0.00000 0.00000 -0.00001 -0.00001 3.13280 D106 -0.00623 -0.00000 0.00000 -0.00001 -0.00001 -0.00624 D107 -0.00719 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13695 0.00000 0.00000 -0.00000 -0.00000 3.13695 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 3.12347 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01142 0.00000 0.00000 0.00000 0.00000 -0.01142 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 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.466863D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763084 -1.701475 2.596191 2 9 0 -3.549688 -0.999395 1.766643 3 9 0 -6.991894 -0.956830 -1.398831 4 8 0 -0.814836 0.236296 -1.265792 5 7 0 -2.119014 2.019081 0.700569 6 7 0 1.555729 -1.052765 0.249900 7 7 0 -1.848838 2.725679 -0.421740 8 7 0 -3.658566 3.572137 0.623495 9 7 0 8.632980 0.990725 -1.670319 10 6 0 -1.514114 -0.222458 -0.134687 11 6 0 -0.878735 -1.580967 0.288742 12 6 0 -1.367016 0.817465 1.003870 13 6 0 -2.998754 -0.433061 -0.467702 14 6 0 -0.818909 -2.561936 -0.886661 15 6 0 0.489454 -1.408528 0.897794 16 6 0 -3.943046 -0.805884 0.487409 17 6 0 -3.470911 -0.247752 -1.767058 18 6 0 2.658953 -0.984318 1.074899 19 6 0 -5.286156 -0.988165 0.208286 20 6 0 -4.810083 -0.420037 -2.100262 21 6 0 -3.203560 2.529758 1.300483 22 6 0 2.417486 -1.300459 2.383283 23 6 0 -5.695428 -0.787338 -1.100559 24 6 0 3.953988 -0.573956 0.498519 25 6 0 -2.799154 3.644527 -0.422052 26 6 0 5.152174 -0.726427 1.207447 27 6 0 3.990389 -0.017027 -0.785723 28 6 0 6.357578 -0.323635 0.655696 29 6 0 5.190401 0.387265 -1.349036 30 6 0 6.379617 0.236341 -0.627140 31 6 0 7.625795 0.653264 -1.204190 32 1 0 -1.530270 -1.997746 1.061569 33 1 0 -0.312841 1.081515 1.107231 34 1 0 -1.734950 0.429361 1.952507 35 1 0 -0.160216 -2.178914 -1.666851 36 1 0 -1.815035 -2.714684 -1.308675 37 1 0 -0.436391 -3.527171 -0.546807 38 1 0 -1.012608 1.183124 -1.366255 39 1 0 -2.758077 0.032872 -2.532537 40 1 0 -5.983072 -1.274427 0.985485 41 1 0 -5.163999 -0.273750 -3.113415 42 1 0 -3.612860 2.120661 2.212742 43 1 0 3.102384 -1.307264 3.218159 44 1 0 -2.866830 4.390487 -1.200672 45 1 0 5.152703 -1.174041 2.195003 46 1 0 3.064093 0.097000 -1.336054 47 1 0 7.280595 -0.446472 1.210607 48 1 0 5.210049 0.820138 -2.342733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447591 0.000000 3 F 8.755249 4.676626 0.000000 4 O 4.599968 4.266381 6.292638 0.000000 5 N 5.073698 3.506356 6.083460 2.957326 0.000000 6 N 2.560116 5.326222 8.705710 3.094928 4.810725 7 N 5.960683 4.643068 6.400516 2.824643 1.353460 8 N 7.159156 4.713549 5.975987 4.773263 2.188183 9 N 9.348065 12.813691 15.748123 9.486518 11.058210 10 C 3.851080 2.891755 5.669519 1.406714 2.467398 11 C 2.834504 3.107476 6.372454 2.392301 3.829914 12 C 3.663042 2.940554 6.368701 2.407078 1.449611 13 C 5.014752 2.369928 4.133582 2.419604 2.855136 14 C 3.920887 4.115667 6.398784 2.823802 5.019491 15 C 1.745063 4.151741 7.838947 3.014586 4.311787 16 C 5.234186 1.352264 3.588337 3.734375 3.369415 17 C 6.251238 3.613616 3.610499 2.745961 3.613217 18 C 2.534357 6.247076 9.962879 4.363020 5.655926 19 C 6.542492 2.333222 2.343790 4.864659 4.395071 20 C 7.399928 4.108187 2.353817 4.133897 4.586480 21 C 5.942765 3.576594 5.813267 4.189479 1.340495 22 C 1.715573 6.006500 10.146866 5.111289 5.867768 23 C 7.497598 3.587481 1.341089 4.989519 4.889865 24 C 3.981633 7.621961 11.115704 5.148882 6.606514 25 C 7.097822 5.188420 6.301243 4.033045 2.089245 26 C 4.705682 8.724082 12.422728 6.530617 7.788769 27 C 4.968924 8.020746 11.039460 4.835786 6.609055 28 C 6.079666 9.992235 13.521480 7.446420 8.794484 29 C 6.287192 9.381867 12.256320 6.007711 7.764744 30 C 6.759470 10.288261 13.446801 7.222744 8.784515 31 C 8.190513 11.681120 14.707384 8.451149 10.022718 32 H 2.775304 2.360484 6.080001 3.304452 4.075763 33 H 3.334614 3.904125 7.419229 2.568586 2.075251 34 H 3.345887 2.317145 6.386585 3.352810 2.059627 35 H 4.387934 4.966757 6.945297 2.534289 5.202378 36 H 4.787617 3.925407 5.467911 3.116171 5.151504 37 H 3.827577 4.629722 7.092758 3.850175 5.928582 38 H 5.212962 4.584235 6.350774 0.972465 2.488919 39 H 6.458357 4.491678 4.493329 2.328563 3.847908 40 H 6.948910 2.570449 2.608362 5.836196 5.085205 41 H 8.352743 5.191101 2.597614 4.752796 5.392168 42 H 5.822769 3.152418 5.825143 4.845613 2.128041 43 H 2.452462 6.815551 11.105578 6.150854 6.683250 44 H 8.043907 6.190482 6.756421 4.633812 3.130097 45 H 4.439358 8.714677 12.667047 7.041142 8.081290 46 H 4.898133 7.387212 10.111250 3.882065 5.891250 47 H 6.780327 10.858634 14.518043 8.493217 9.730969 48 H 7.108235 9.845337 12.366729 6.148163 8.025853 6 7 8 9 10 6 N 0.000000 7 N 5.130187 0.000000 8 N 6.979840 2.254800 0.000000 9 N 7.612527 10.697548 12.767434 0.000000 10 C 3.203319 2.980931 4.424078 10.334094 0.000000 11 C 2.491409 4.471363 5.864640 10.046105 1.558379 12 C 3.550869 2.430184 3.603346 10.352836 1.548996 13 C 4.652129 3.361854 4.203294 11.780097 1.536037 14 C 3.034513 5.407012 6.926115 10.127868 2.553808 15 C 1.297411 4.929548 6.487552 8.869534 2.546972 16 C 5.509437 4.205258 4.389364 12.885652 2.574316 17 C 5.475699 3.644488 4.510156 12.167471 2.548398 18 C 1.379280 6.026955 7.802313 6.864839 4.411124 19 C 6.842316 5.099482 4.859815 14.184058 3.864225 20 C 6.815215 4.634860 4.968128 13.523721 3.842646 21 C 6.048887 2.199934 1.323593 12.300324 3.533926 22 C 2.314152 6.502266 7.984826 7.766182 4.791632 23 C 7.380614 5.253411 5.111378 14.449546 4.328439 24 C 2.458194 6.738491 8.669296 5.389346 5.515854 25 C 6.440581 1.321886 1.355359 11.802310 4.085031 26 C 3.736016 7.974049 9.820784 4.831786 6.818703 27 C 2.841274 6.461539 8.565892 4.832362 5.546675 28 C 4.873813 8.820683 10.747149 3.509322 7.911920 29 C 4.223875 7.475222 9.609293 3.509806 6.840828 30 C 5.069604 8.599213 10.651607 2.595181 7.922373 31 C 6.470751 9.730150 11.798181 1.159990 9.243845 32 H 3.327940 4.961092 5.978725 10.940101 2.140780 33 H 2.963397 2.720352 4.198937 9.367536 2.164662 34 H 3.990505 3.305011 3.917093 10.996998 2.197729 35 H 2.808312 5.334490 7.110467 9.347027 2.829892 36 H 4.068560 5.512291 6.830521 11.091522 2.771281 37 H 3.275053 6.411613 7.883667 10.194467 3.500352 38 H 3.769285 1.992703 4.082595 9.652297 1.934923 39 H 5.246854 3.540252 4.826781 11.463729 2.713360 40 H 7.577845 5.922247 5.387351 15.027081 4.725781 41 H 7.554700 5.218427 5.569711 13.929754 4.711381 42 H 6.374770 3.227741 2.152807 12.896337 3.924966 43 H 3.356706 7.350380 8.732198 7.730812 5.807791 44 H 7.161855 2.101101 2.150378 12.001024 4.923964 45 H 4.091009 8.430703 10.130860 5.633760 7.125968 46 H 2.472321 5.646487 7.817324 5.650042 4.743977 47 H 5.836492 9.801717 11.668726 3.492022 8.899826 48 H 4.856291 7.559708 9.748043 3.492520 7.153799 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526732 2.528223 0.000000 14 C 1.532140 3.910867 3.075607 0.000000 15 C 1.507521 2.900479 3.870880 2.495285 0.000000 16 C 3.167054 3.088353 1.393887 3.838232 4.492066 17 C 3.566953 3.638558 1.394847 3.628176 4.912569 18 C 3.672774 4.411337 5.890089 4.293265 2.217667 19 C 4.447836 4.387813 2.448939 4.861271 5.831792 20 C 4.744533 4.798099 2.438510 4.689352 6.168512 21 C 4.829751 2.528403 3.456403 6.032869 5.413927 22 C 3.915464 4.550916 6.181921 4.770546 2.436321 23 C 5.075484 5.073378 2.792502 5.193783 6.529323 24 C 4.940981 5.523090 7.020973 5.352694 3.585935 25 C 5.612399 3.475133 4.082726 6.531264 6.171734 26 C 6.160042 6.702603 8.326453 6.588491 4.722511 27 C 5.225777 5.709711 7.008733 5.442067 4.126385 28 C 7.353894 7.816181 9.424168 7.674035 5.972477 29 C 6.587159 6.980040 8.277194 6.709946 5.511081 30 C 7.538243 7.937771 9.403582 7.727643 6.302780 31 C 8.918950 9.261380 10.705306 9.041646 7.719890 32 H 1.093373 2.820531 2.635025 2.149406 2.110281 33 H 2.842353 1.091646 3.462440 4.184071 2.624473 34 H 2.746386 1.088996 2.863283 4.224673 3.072169 35 H 2.167523 4.191349 3.541647 1.090540 2.755535 36 H 2.171109 4.245547 2.704483 1.092564 3.447495 37 H 2.163682 4.706010 4.018144 1.092475 2.726300 38 H 3.224459 2.424211 2.713711 3.780608 3.754832 39 H 3.754466 3.880310 2.130390 3.633497 4.938751 40 H 5.160782 5.067970 3.424295 5.641913 6.474508 41 H 5.625565 5.706125 3.422494 5.392034 7.024176 42 H 4.987912 2.864176 3.752786 6.272095 5.568953 43 H 4.950324 5.421539 7.181482 5.813802 3.495962 44 H 6.467544 4.458242 4.880703 7.254568 7.021166 45 H 6.338585 6.920378 8.607282 6.861709 4.845991 46 H 4.582731 5.062513 6.147610 4.727536 3.726320 47 H 8.289245 8.741937 10.415465 8.629930 6.866076 48 H 7.054307 7.379535 8.512972 7.064481 6.144264 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630489 6.796653 0.000000 19 C 1.383863 2.783039 7.992233 0.000000 20 C 2.756205 1.390715 8.135512 2.424625 0.000000 21 C 3.512042 4.146787 6.838763 4.231534 4.779882 22 C 6.655472 7.280573 1.367523 8.010882 8.550734 23 C 2.364916 2.384082 8.635224 1.385969 1.384973 24 C 7.900448 7.769709 1.475712 9.253975 9.142554 25 C 4.684204 4.172545 7.311498 5.295691 4.835380 26 C 9.124024 9.134244 2.510026 10.489307 10.501494 27 C 8.073571 7.529093 2.484007 9.380055 8.907229 28 C 10.313280 10.122979 3.780484 11.671260 11.503097 29 C 9.392337 8.694614 3.763632 10.680603 10.061101 30 C 10.434837 9.928074 4.269693 11.759574 11.305321 31 C 11.782560 11.147446 5.704862 13.092282 12.514231 32 H 2.751670 3.850935 4.310082 3.981711 4.821153 33 H 4.138218 4.472348 3.619429 5.461276 5.724321 34 H 2.923702 4.160194 4.698411 4.202707 5.157796 35 H 4.564631 3.834075 4.109984 5.586527 4.990266 36 H 3.376073 3.006293 5.356507 4.163018 3.855168 37 H 4.557591 4.631622 4.321712 5.526023 5.585399 38 H 3.997460 2.872508 4.912982 5.045481 4.186849 39 H 3.350781 1.082977 6.587297 3.865980 2.145394 40 H 2.151584 3.865424 8.647355 1.082440 3.409944 41 H 3.839248 2.163307 8.901992 3.399854 1.083114 42 H 3.413277 4.633393 7.090219 4.059872 5.146891 43 H 7.572745 8.317642 2.212349 8.917890 9.574962 44 H 5.568673 4.711577 8.037476 6.063678 5.265608 45 H 9.261970 9.535338 2.740332 10.627858 10.875428 46 H 7.296589 6.558269 2.673216 8.560912 7.928050 47 H 11.252658 11.157996 4.654811 12.618292 12.535830 48 H 9.717654 8.765321 4.630806 10.952076 10.099498 21 22 23 24 25 21 C 0.000000 22 C 6.887610 0.000000 23 C 4.793488 8.844196 0.000000 24 C 7.842620 2.537909 9.783343 0.000000 25 C 2.091263 7.715965 5.337621 8.015484 0.000000 26 C 8.968260 3.031604 11.090585 1.400527 9.218684 27 C 7.911464 3.763485 9.721499 1.400276 7.722507 28 C 9.998648 4.411697 12.189110 2.421695 10.037609 29 C 9.059184 4.946481 10.951835 2.422008 8.677675 30 C 10.040556 5.207963 12.127602 2.794166 9.793244 31 C 11.272513 6.619176 13.399293 4.229357 10.873774 32 H 4.832729 4.221127 4.846486 5.693970 5.970465 33 H 3.238983 3.841457 6.110580 4.617028 3.884519 34 H 2.644545 4.518912 5.146548 5.956907 4.136225 35 H 6.343391 4.880555 5.735481 4.918475 6.513524 36 H 6.019957 5.791789 4.337675 6.413291 6.495703 37 H 6.910579 4.657069 5.955736 5.393479 7.551919 38 H 3.704752 5.656214 5.087446 5.588541 3.184615 39 H 4.596187 7.261508 3.369174 7.389679 4.183287 40 H 4.721941 8.516095 2.161382 9.973613 6.026160 41 H 5.584396 9.420548 2.144243 9.811925 5.309315 42 H 1.080325 6.935287 4.875604 8.213203 3.150623 43 H 7.626608 1.079884 9.814435 2.942688 8.520535 44 H 3.135518 8.553104 5.900920 8.605609 1.080409 45 H 9.183977 2.744603 11.344259 2.162193 9.659173 46 H 7.221711 4.025476 8.807196 2.146568 6.913610 47 H 10.898786 5.074869 13.184644 3.404355 11.000145 48 H 9.326555 5.884774 11.093078 3.404982 8.707096 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407853 1.399902 1.399338 0.000000 31 C 3.719993 3.720294 2.453953 2.454156 1.435191 32 H 6.803866 6.149261 8.073755 7.527729 8.391018 33 H 5.757177 4.827821 6.831751 6.066375 6.965009 34 H 7.023064 6.362127 8.230293 7.672186 8.516926 35 H 6.212310 4.762107 7.163653 5.942675 7.048678 36 H 7.669814 6.422911 8.738849 7.661583 8.736438 37 H 6.492583 5.654607 7.607015 6.901244 7.786427 38 H 6.948012 5.177582 7.789624 6.253879 7.489170 39 H 8.782715 6.971057 9.663699 8.043915 9.336454 40 H 11.150931 10.207259 12.381615 11.535063 12.558624 41 H 11.193668 9.449173 12.122517 10.524427 11.819341 42 H 9.270509 8.448070 10.383092 9.653410 10.557707 43 H 2.929501 4.299342 4.257938 5.300048 5.282925 44 H 9.812557 8.162095 10.524198 8.998153 10.152962 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797707 0.000000 33 H 8.279373 3.311506 0.000000 34 H 9.881215 2.593552 1.778255 0.000000 35 H 8.298028 3.058455 4.283600 4.731030 0.000000 36 H 10.024135 2.492619 4.743872 4.530645 1.775885 37 H 9.105331 2.474386 4.898071 4.856642 1.774421 38 H 8.656156 4.034877 2.572573 3.479097 3.481412 39 H 10.486858 4.306799 4.508519 4.617316 3.519984 40 H 13.918043 4.511809 6.141401 4.678094 6.462092 41 H 12.964696 5.797124 6.571479 6.157622 5.546173 42 H 11.837907 4.756433 3.632093 2.540623 6.742280 43 H 6.622846 5.156465 4.671835 5.293159 5.938658 44 H 11.138313 6.907506 4.774784 5.187890 7.120401 45 H 4.583639 6.828272 6.011901 7.075978 6.644607 46 H 4.597385 5.589698 4.282826 5.827170 3.960477 47 H 2.675786 8.947626 7.746335 9.088319 8.163749 48 H 2.675810 8.059879 6.517122 8.175255 6.187962 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979964 4.815641 0.000000 39 H 3.152178 4.691189 2.393732 0.000000 40 H 4.970919 6.179679 6.022935 4.948342 0.000000 41 H 4.520044 6.286692 4.733825 2.493972 4.298048 42 H 6.246048 7.042945 4.522112 5.254254 4.318644 43 H 6.830379 5.623690 6.644700 8.319343 9.355822 44 H 7.183411 8.308061 3.708468 4.557905 6.825063 45 H 7.949762 6.655277 7.499990 9.294445 11.201718 46 H 5.631360 5.100090 4.219012 5.944186 9.440420 47 H 9.706805 8.493002 8.835894 10.724543 13.291390 48 H 7.931964 7.348928 6.309257 8.009172 11.863818 41 42 43 44 45 41 H 0.000000 42 H 6.042118 0.000000 43 H 10.463750 7.606315 0.000000 44 H 5.539917 4.166541 9.360659 0.000000 45 H 11.637189 9.364319 2.295301 10.334771 0.000000 46 H 8.426029 7.827570 4.765950 7.323127 4.294904 47 H 13.175543 11.236628 4.714729 11.496985 2.454855 48 H 10.459991 10.014361 6.315980 8.904362 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833753 0.0627199 0.0596630 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9432442898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9011270262 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.000001 0.000004 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2223 2133. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2292 1676. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000604 -0.000003459 -0.000002283 2 9 0.000000405 -0.000002289 -0.000000379 3 9 -0.000000364 0.000001970 0.000000424 4 8 -0.000000219 0.000001548 0.000000548 5 7 0.000000213 -0.000000759 0.000003267 6 7 0.000000236 -0.000000190 -0.000001814 7 7 0.000000357 0.000000819 0.000004184 8 7 0.000000303 -0.000001007 0.000005652 9 7 0.000000192 0.000002010 -0.000000819 10 6 0.000000064 0.000000178 0.000000188 11 6 0.000000052 -0.000000243 -0.000001682 12 6 0.000000300 -0.000001401 0.000001486 13 6 -0.000000122 0.000000605 0.000000401 14 6 -0.000000248 0.000001120 -0.000003080 15 6 -0.000000177 -0.000001432 -0.000001669 16 6 0.000000096 -0.000000576 -0.000000071 17 6 -0.000000579 0.000002395 0.000000440 18 6 0.000000403 -0.000001582 -0.000001600 19 6 -0.000000055 -0.000000210 -0.000000004 20 6 -0.000000443 0.000002876 0.000000672 21 6 0.000000125 -0.000001345 0.000004012 22 6 0.000000464 -0.000003168 -0.000002282 23 6 -0.000000203 0.000001557 0.000000451 24 6 0.000000049 -0.000000806 -0.000001493 25 6 -0.000000230 0.000000487 0.000005621 26 6 0.000000248 -0.000001673 -0.000002007 27 6 -0.000000151 0.000000840 -0.000000820 28 6 0.000000221 -0.000001038 -0.000001958 29 6 -0.000000134 0.000001669 -0.000000516 30 6 -0.000000064 0.000000555 -0.000001015 31 6 -0.000001010 0.000001184 -0.000000407 32 1 0.000000175 -0.000001399 -0.000002199 33 1 0.000000253 -0.000001385 0.000001585 34 1 0.000000476 -0.000002586 0.000001051 35 1 -0.000000461 0.000002136 -0.000002682 36 1 -0.000000372 0.000001732 -0.000003036 37 1 -0.000000225 0.000000670 -0.000004395 38 1 -0.000000238 0.000001877 0.000001922 39 1 -0.000000534 0.000003402 0.000000798 40 1 0.000000234 -0.000001184 -0.000000182 41 1 -0.000000703 0.000004198 0.000000938 42 1 0.000000567 -0.000002881 0.000003703 43 1 0.000000681 -0.000004387 -0.000002321 44 1 -0.000000114 0.000001572 0.000006572 45 1 0.000000495 -0.000003079 -0.000002619 46 1 -0.000000302 0.000001677 -0.000000448 47 1 0.000000249 -0.000001876 -0.000002161 48 1 -0.000000514 0.000002881 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006572 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 0.000000600 RMS 0.000000128 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 123 124 125 127 209 DE= 3.05D-11 DEPred=-3.47D-11 R=-8.79D-01 Trust test=-8.79D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00298 0.00369 0.00491 0.00506 0.00567 Eigenvalues --- 0.00829 0.01007 0.01206 0.01503 0.01513 Eigenvalues --- 0.01720 0.01858 0.01927 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02206 Eigenvalues --- 0.02214 0.02221 0.02230 0.02247 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02480 Eigenvalues --- 0.02516 0.02632 0.02799 0.03681 0.03968 Eigenvalues --- 0.05025 0.05178 0.05310 0.05519 0.05621 Eigenvalues --- 0.05700 0.06003 0.06404 0.06540 0.06972 Eigenvalues --- 0.08179 0.08419 0.08433 0.09333 0.12307 Eigenvalues --- 0.14649 0.15149 0.15516 0.15904 0.15978 Eigenvalues --- 0.15989 0.16001 0.16006 0.16009 0.16013 Eigenvalues --- 0.16044 0.16111 0.16178 0.16479 0.16757 Eigenvalues --- 0.17342 0.19588 0.21590 0.22106 0.22217 Eigenvalues --- 0.22874 0.23162 0.23280 0.24080 0.24095 Eigenvalues --- 0.24654 0.24855 0.24935 0.25014 0.25111 Eigenvalues --- 0.25663 0.25888 0.26395 0.27013 0.27932 Eigenvalues --- 0.28790 0.29550 0.30101 0.31603 0.31873 Eigenvalues --- 0.32723 0.33319 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34707 0.34883 0.35026 0.35237 Eigenvalues --- 0.35490 0.35492 0.35580 0.35618 0.35673 Eigenvalues --- 0.35756 0.35803 0.36066 0.36076 0.36586 Eigenvalues --- 0.37138 0.40702 0.41745 0.42355 0.42702 Eigenvalues --- 0.42992 0.43743 0.44345 0.46091 0.46670 Eigenvalues --- 0.46767 0.46986 0.47642 0.47883 0.48029 Eigenvalues --- 0.48405 0.49318 0.50080 0.50600 0.52269 Eigenvalues --- 0.52589 0.53729 0.55713 0.56564 0.61395 Eigenvalues --- 0.63940 0.67249 1.33075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-3.19193241D-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= 2.97979458D-03 Quartic linear search produced a step of -0.68717. Iteration 1 RMS(Cart)= 0.00003443 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 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 -0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 -0.00000 0.00000 -0.00000 2.65830 R6 1.83769 0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 -0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 -0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 -0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 -0.00000 0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84880 -0.00000 -0.00000 0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 0.00000 2.05791 R24 2.63407 0.00000 -0.00000 -0.00000 -0.00000 2.63406 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 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 2.64661 -0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 -0.00000 -0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 -0.00000 -0.00000 0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 -0.00000 0.00000 1.56198 A2 1.87495 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 -0.00000 -0.00000 0.00000 -0.00000 1.91104 A5 2.26772 -0.00000 -0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 0.00000 -0.00000 0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 -0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 0.00000 -0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 0.00000 -0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 -0.00000 0.00000 -0.00000 0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 -0.00000 0.00000 -0.00000 1.91077 A14 1.92111 -0.00000 -0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 -0.00000 0.00000 -0.00000 0.00000 1.94509 A16 1.96069 0.00000 0.00000 -0.00000 0.00000 1.96069 A17 1.85604 -0.00000 -0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 -0.00000 0.00000 -0.00000 1.92595 A19 1.89807 0.00000 -0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 0.00000 0.00000 -0.00000 0.00000 1.87429 A21 1.93205 -0.00000 -0.00000 0.00000 -0.00000 1.93205 A22 1.89680 -0.00000 -0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 0.00000 0.00000 -0.00000 0.00000 1.90042 A25 1.94867 -0.00000 -0.00000 0.00000 -0.00000 1.94867 A26 1.90709 -0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 -0.00000 -0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 -0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 -0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91847 -0.00000 -0.00000 0.00000 -0.00000 1.91847 A33 1.90018 -0.00000 0.00000 -0.00000 0.00000 1.90018 A34 1.89799 0.00000 -0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 -0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 0.00000 0.00000 -0.00000 0.00000 2.11334 A38 2.18401 -0.00000 -0.00000 0.00000 -0.00000 2.18401 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06015 -0.00000 0.00000 0.00000 0.00000 2.06015 A44 2.09044 0.00000 -0.00000 -0.00000 -0.00000 2.09044 A45 2.00376 -0.00000 0.00000 -0.00000 0.00000 2.00376 A46 2.07385 -0.00000 -0.00000 0.00000 -0.00000 2.07385 A47 2.20548 0.00000 0.00000 0.00000 0.00000 2.20548 A48 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 A49 2.11168 -0.00000 -0.00000 -0.00000 -0.00000 2.11168 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12003 -0.00000 -0.00000 0.00000 -0.00000 2.12003 A53 2.09686 -0.00000 -0.00000 -0.00000 -0.00000 2.09686 A54 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A55 2.14144 -0.00000 -0.00000 0.00000 -0.00000 2.14144 A56 2.21416 0.00000 0.00000 -0.00000 -0.00000 2.21416 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11087 -0.00000 0.00000 -0.00000 -0.00000 2.11087 A59 2.25126 -0.00000 -0.00000 0.00000 -0.00000 2.25126 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08399 -0.00000 -0.00000 -0.00000 -0.00000 2.08399 A62 2.13095 0.00000 0.00000 0.00000 0.00000 2.13095 A63 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A64 2.08475 -0.00000 0.00000 -0.00000 0.00000 2.08475 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12367 -0.00000 -0.00000 0.00000 -0.00000 2.12367 A68 2.15687 -0.00000 -0.00000 -0.00000 -0.00000 2.15687 A69 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10180 0.00000 -0.00000 0.00000 0.00000 2.10180 A71 2.07407 -0.00000 0.00000 -0.00000 -0.00000 2.07407 A72 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A73 2.07771 -0.00000 0.00000 0.00000 0.00000 2.07771 A74 2.09798 -0.00000 -0.00000 -0.00000 -0.00000 2.09798 A75 2.08853 0.00000 0.00000 -0.00000 0.00000 2.08853 A76 2.09904 -0.00000 -0.00000 0.00000 -0.00000 2.09904 A77 2.09560 0.00000 0.00000 -0.00000 0.00000 2.09560 A78 2.08828 -0.00000 -0.00000 0.00000 -0.00000 2.08828 A79 2.09988 -0.00000 -0.00000 0.00000 -0.00000 2.09988 A80 2.09502 0.00000 0.00000 -0.00000 0.00000 2.09502 A81 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A82 2.09246 -0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09343 -0.00000 -0.00000 -0.00000 -0.00000 2.09343 A84 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 A85 3.14100 0.00000 0.00000 -0.00000 0.00000 3.14100 D1 0.00688 -0.00000 -0.00000 0.00000 -0.00000 0.00688 D2 3.13899 -0.00000 -0.00001 0.00000 -0.00000 3.13898 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 -2.84308 -0.00000 0.00001 0.00000 0.00001 -2.84307 D6 -0.75734 0.00000 0.00001 0.00000 0.00001 -0.75733 D7 1.35587 0.00000 0.00001 0.00000 0.00001 1.35588 D8 3.03744 -0.00000 -0.00001 -0.00000 -0.00001 3.03743 D9 0.00984 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0.00000 -0.00000 0.00000 0.00044 D117 -0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00111 D118 -3.13986 0.00000 0.00000 -0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 -0.00000 0.00000 -0.00000 3.13379 D120 -0.00495 0.00000 0.00000 -0.00000 0.00000 -0.00495 D121 0.00321 -0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14123 D123 -3.14039 0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 -0.00000 0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.348959D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763092 -1.701429 2.596206 2 9 0 -3.549695 -0.999432 1.766631 3 9 0 -6.991878 -0.956863 -1.398869 4 8 0 -0.814832 0.236328 -1.265766 5 7 0 -2.119047 2.019090 0.700589 6 7 0 1.555736 -1.052747 0.249907 7 7 0 -1.848851 2.725703 -0.421705 8 7 0 -3.658628 3.572115 0.623483 9 7 0 8.633002 0.990643 -1.670360 10 6 0 -1.514117 -0.222440 -0.134670 11 6 0 -0.878728 -1.580945 0.288757 12 6 0 -1.367041 0.817479 1.003893 13 6 0 -2.998752 -0.433056 -0.467701 14 6 0 -0.818898 -2.561913 -0.886647 15 6 0 0.489461 -1.408499 0.897807 16 6 0 -3.943046 -0.805906 0.487397 17 6 0 -3.470902 -0.247730 -1.767057 18 6 0 2.658962 -0.984296 1.074904 19 6 0 -5.286151 -0.988201 0.208261 20 6 0 -4.810068 -0.420028 -2.100273 21 6 0 -3.203621 2.529739 1.300475 22 6 0 2.417495 -1.300422 2.383291 23 6 0 -5.695416 -0.787358 -1.100584 24 6 0 3.953999 -0.573952 0.498516 25 6 0 -2.799186 3.644532 -0.422037 26 6 0 5.152187 -0.726435 1.207439 27 6 0 3.990401 -0.017031 -0.785730 28 6 0 6.357594 -0.323664 0.655678 29 6 0 5.190416 0.387241 -1.349051 30 6 0 6.379633 0.236303 -0.627161 31 6 0 7.625815 0.653203 -1.204222 32 1 0 -1.530260 -1.997728 1.061585 33 1 0 -0.312870 1.081539 1.107269 34 1 0 -1.734983 0.429366 1.952524 35 1 0 -0.160211 -2.178886 -1.666839 36 1 0 -1.815025 -2.714670 -1.308657 37 1 0 -0.436371 -3.527145 -0.546794 38 1 0 -1.012603 1.183156 -1.366221 39 1 0 -2.758065 0.032915 -2.532526 40 1 0 -5.983068 -1.274486 0.985450 41 1 0 -5.163979 -0.273729 -3.113427 42 1 0 -3.612940 2.120625 2.212718 43 1 0 3.102395 -1.307222 3.218166 44 1 0 -2.866853 4.390498 -1.200652 45 1 0 5.152715 -1.174044 2.194997 46 1 0 3.064104 0.097006 -1.336056 47 1 0 7.280612 -0.446512 1.210585 48 1 0 5.210064 0.820108 -2.342751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447598 0.000000 3 F 8.755259 4.676626 0.000000 4 O 4.599954 4.266382 6.292640 0.000000 5 N 5.073692 3.506376 6.083461 2.957325 0.000000 6 N 2.560116 5.326230 8.705708 3.094927 4.810750 7 N 5.960666 4.643094 6.400537 2.824646 1.353460 8 N 7.159156 4.713565 5.975961 4.773250 2.188183 9 N 9.348065 12.813720 15.748122 9.486530 11.058285 10 C 3.851075 2.891754 5.669519 1.406714 2.467398 11 C 2.834504 3.107464 6.372453 2.392301 3.829914 12 C 3.663035 2.940563 6.368700 2.407079 1.449611 13 C 5.014755 2.369928 4.133583 2.419605 2.855136 14 C 3.920891 4.115639 6.398768 2.823809 5.019491 15 C 1.745063 4.151743 7.838949 3.014578 4.311794 16 C 5.234193 1.352264 3.588337 3.734375 3.369425 17 C 6.251241 3.613616 3.610499 2.745963 3.613207 18 C 2.534357 6.247090 9.962882 4.363015 5.655953 19 C 6.542501 2.333222 2.343790 4.864660 4.395081 20 C 7.399934 4.108187 2.353817 4.133899 4.586471 21 C 5.942770 3.576606 5.813238 4.189468 1.340495 22 C 1.715573 6.006515 10.146875 5.111278 5.867781 23 C 7.497607 3.587481 1.341089 4.989521 4.889866 24 C 3.981633 7.621980 11.115706 5.148883 6.606556 25 C 7.097811 5.188442 6.301246 4.033038 2.089245 26 C 4.705682 8.724103 12.422731 6.530618 7.788815 27 C 4.968925 8.020767 11.039459 4.835792 6.609106 28 C 6.079666 9.992259 13.521482 7.446424 8.794540 29 C 6.287193 9.381891 12.256319 6.007721 7.764805 30 C 6.759470 10.288287 13.446802 7.222752 8.784578 31 C 8.190514 11.681147 14.707384 8.451159 10.022788 32 H 2.775305 2.360467 6.080008 3.304452 4.075759 33 H 3.334598 3.904130 7.419229 2.568588 2.075250 34 H 3.345892 2.317153 6.386581 3.352810 2.059628 35 H 4.387939 4.966733 6.945273 2.534294 5.202380 36 H 4.787620 3.925370 5.467891 3.116186 5.151503 37 H 3.827584 4.629694 7.092747 3.850180 5.928582 38 H 5.212941 4.584243 6.350786 0.972465 2.488917 39 H 6.458358 4.491678 4.493329 2.328564 3.847891 40 H 6.948921 2.570449 2.608363 5.836198 5.085219 41 H 8.352749 5.191101 2.597613 4.752798 5.392156 42 H 5.822784 3.152419 5.825094 4.845600 2.128041 43 H 2.452462 6.815569 11.105589 6.150842 6.683262 44 H 8.043892 6.190507 6.756433 4.633806 3.130097 45 H 4.439358 8.714696 12.667051 7.041140 8.081329 46 H 4.898134 7.387231 10.111249 3.882073 5.891297 47 H 6.780327 10.858658 14.518046 8.493221 9.731026 48 H 7.108235 9.845361 12.366727 6.148176 8.025917 6 7 8 9 10 6 N 0.000000 7 N 5.130201 0.000000 8 N 6.979864 2.254800 0.000000 9 N 7.612527 10.697608 12.767532 0.000000 10 C 3.203327 2.980937 4.424067 10.334115 0.000000 11 C 2.491409 4.471366 5.864632 10.046105 1.558379 12 C 3.550897 2.430184 3.603346 10.352898 1.548996 13 C 4.652132 3.361867 4.203274 11.780110 1.536037 14 C 3.034506 5.407020 6.926100 10.127846 2.553808 15 C 1.297412 4.929548 6.487558 8.869534 2.546972 16 C 5.509441 4.205281 4.389361 12.885670 2.574316 17 C 5.475699 3.644493 4.510116 12.167473 2.548398 18 C 1.379280 6.026966 7.802346 6.864839 4.411131 19 C 6.842318 5.099507 4.859807 14.184071 3.864225 20 C 6.815214 4.634870 4.968085 13.523718 3.842647 21 C 6.048915 2.199934 1.323593 12.300420 3.533915 22 C 2.314152 6.502261 7.984849 7.766183 4.791633 23 C 7.380614 5.253431 5.111352 14.449550 4.328439 24 C 2.458194 6.738517 8.669348 5.389346 5.515866 25 C 6.440596 1.321886 1.355359 11.802388 4.085028 26 C 3.736015 7.974077 9.820845 4.831786 6.818715 27 C 2.841275 6.461576 8.565949 4.832362 5.546691 28 C 4.873812 8.820722 10.747224 3.509322 7.911935 29 C 4.223876 7.475270 9.609365 3.509806 6.840847 30 C 5.069604 8.599260 10.651687 2.595181 7.922391 31 C 6.470750 9.730205 11.798271 1.159990 9.243865 32 H 3.327940 4.961094 5.978716 10.940100 2.140779 33 H 2.963433 2.720345 4.198942 9.367610 2.164663 34 H 3.990538 3.305011 3.917095 10.997065 2.197729 35 H 2.808306 5.334497 7.110451 9.347006 2.829891 36 H 4.068555 5.512304 6.830499 11.091503 2.771282 37 H 3.275037 6.411620 7.883653 10.194426 3.500352 38 H 3.769283 1.992705 4.082585 9.652319 1.934924 39 H 5.246854 3.540246 4.826732 11.463725 2.713361 40 H 7.577847 5.922276 5.387354 15.027097 4.725781 41 H 7.554698 5.218432 5.569658 13.929744 4.711382 42 H 6.374804 3.227741 2.152807 12.896443 3.924951 43 H 3.356706 7.350373 8.732224 7.730814 5.807791 44 H 7.161866 2.101101 2.150378 12.001096 4.923962 45 H 4.091008 8.430723 10.130916 5.633760 7.125977 46 H 2.472323 5.646522 7.817372 5.650042 4.743993 47 H 5.836491 9.801756 11.668806 3.492022 8.899841 48 H 4.856292 7.559762 9.748117 3.492520 7.153819 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528222 0.000000 14 C 1.532140 3.910869 3.075599 0.000000 15 C 1.507521 2.900488 3.870882 2.495284 0.000000 16 C 3.167047 3.088357 1.393887 3.838210 4.492068 17 C 3.566959 3.638553 1.394847 3.628180 4.912571 18 C 3.672774 4.411365 5.890095 4.293258 2.217667 19 C 4.447831 4.387816 2.448940 4.861249 5.831793 20 C 4.744537 4.798094 2.438510 4.689350 6.168514 21 C 4.829743 2.528403 3.456381 6.032854 5.413937 22 C 3.915464 4.550930 6.181926 4.770544 2.436321 23 C 5.075483 5.073377 2.792502 5.193769 6.529324 24 C 4.940981 5.523130 7.020981 5.352683 3.585935 25 C 5.612396 3.475132 4.082724 6.531260 6.171734 26 C 6.160041 6.702644 8.326462 6.588477 4.722510 27 C 5.225779 5.709759 7.008742 5.442055 4.126386 28 C 7.353893 7.816230 9.424179 7.674018 5.972477 29 C 6.587160 6.980093 8.277205 6.709931 5.511082 30 C 7.538243 7.937825 9.403593 7.727625 6.302780 31 C 8.918949 9.261437 10.705318 9.041626 7.719889 32 H 1.093373 2.820525 2.635029 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184078 2.624481 34 H 2.746387 1.088996 2.863280 4.224672 3.072185 35 H 2.167523 4.191355 3.541633 1.090540 2.755536 36 H 2.171110 4.245546 2.704474 1.092564 3.447495 37 H 2.163683 4.706011 4.018139 1.092475 2.726297 38 H 3.224457 2.424208 2.713718 3.780615 3.754822 39 H 3.754476 3.880303 2.130390 3.633513 4.938753 40 H 5.160774 5.067974 3.424295 5.641885 6.474510 41 H 5.625570 5.706119 3.422494 5.392037 7.024178 42 H 4.987901 2.864176 3.752754 6.272073 5.568967 43 H 4.950324 5.421551 7.181488 5.813800 3.495962 44 H 6.467542 4.458241 4.880705 7.254566 7.021163 45 H 6.338583 6.920413 8.607290 6.861696 4.845990 46 H 4.582735 5.062558 6.147619 4.727528 3.726322 47 H 8.289242 8.741985 10.415476 8.629911 6.866075 48 H 7.054309 7.379590 8.512984 7.064467 6.144266 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630498 6.796654 0.000000 19 C 1.383863 2.783039 7.992240 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512033 4.146749 6.838802 4.231520 4.779841 22 C 6.655483 7.280575 1.367523 8.010893 8.550738 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900459 7.769710 1.475712 9.253984 9.142553 25 C 4.684217 4.172528 7.311516 5.295705 4.835367 26 C 9.124037 9.134246 2.510026 10.489317 10.501494 27 C 8.073584 7.529094 2.484007 9.380064 8.907227 28 C 10.313295 10.122980 3.780484 11.671271 11.503096 29 C 9.392351 8.694615 3.763632 10.680613 10.061098 30 C 10.434853 9.928076 4.269693 11.759586 11.305319 31 C 11.782577 11.147447 5.704861 13.092294 12.514229 32 H 2.751667 3.850948 4.310082 3.981711 4.821165 33 H 4.138221 4.472345 3.619463 5.461278 5.724319 34 H 2.923703 4.160188 4.698447 4.202707 5.157789 35 H 4.564608 3.834068 4.109980 5.586500 4.990252 36 H 3.376043 3.006302 5.356502 4.162986 3.855169 37 H 4.557572 4.631629 4.321697 5.526003 5.585402 38 H 3.997470 2.872514 4.912975 5.045493 4.186857 39 H 3.350781 1.082977 6.587295 3.865980 2.145394 40 H 2.151584 3.865424 8.647364 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413252 4.633346 7.090269 4.059838 5.146837 43 H 7.572758 8.317644 2.212349 8.917904 9.574967 44 H 5.568691 4.711565 8.037487 6.063698 5.265601 45 H 9.261982 9.535339 2.740332 10.627868 10.875428 46 H 7.296601 6.558269 2.673216 8.560919 7.928047 47 H 11.252674 11.157998 4.654811 12.618304 12.535830 48 H 9.717669 8.765322 4.630806 10.952085 10.099494 21 22 23 24 25 21 C 0.000000 22 C 6.887639 0.000000 23 C 4.793459 8.844204 0.000000 24 C 7.842676 2.537909 9.783347 0.000000 25 C 2.091263 7.715971 5.337623 8.015519 0.000000 26 C 8.968325 3.031605 11.090589 1.400527 9.218724 27 C 7.911526 3.763485 9.721501 1.400276 7.722551 28 C 9.998725 4.411698 12.189114 2.421695 10.037662 29 C 9.059257 4.946481 10.951837 2.422008 8.677732 30 C 10.040637 5.207964 12.127605 2.794166 9.793305 31 C 11.272603 6.619176 13.399296 4.229356 10.873845 32 H 4.832718 4.221127 4.846493 5.693969 5.970462 33 H 3.238989 3.841467 6.110580 4.617078 3.884517 34 H 2.644548 4.518938 5.146544 5.956954 4.136226 35 H 6.343378 4.880556 5.735458 4.918466 6.513518 36 H 6.019934 5.791788 4.337656 6.413282 6.495701 37 H 6.910566 4.657064 5.955726 5.393456 7.551915 38 H 3.704742 5.656197 5.087458 5.588543 3.184609 39 H 4.596144 7.261506 3.369174 7.389676 4.183256 40 H 4.721937 8.516108 2.161383 9.973624 6.026182 41 H 5.584350 9.420550 2.144243 9.811921 5.309293 42 H 1.080325 6.935330 4.875555 8.213270 3.150623 43 H 7.626641 1.079884 9.814445 2.942688 8.520540 44 H 3.135518 8.553102 5.900929 8.605635 1.080409 45 H 9.184037 2.744605 11.344264 2.162193 9.659207 46 H 7.221763 4.025475 8.807197 2.146568 6.913649 47 H 10.898867 5.074870 13.184649 3.404355 11.000201 48 H 9.326630 5.884774 11.093080 3.404982 8.707158 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803863 6.149262 8.073753 7.527730 8.391017 33 H 5.757226 4.827882 6.831809 6.066442 6.965075 34 H 7.023114 6.362179 8.230349 7.672243 8.516985 35 H 6.212299 4.762095 7.163638 5.942660 7.048662 36 H 7.669802 6.422902 8.738834 7.661571 8.736423 37 H 6.492556 5.654582 7.606982 6.901214 7.786392 38 H 6.948013 5.177592 7.789632 6.253896 7.489185 39 H 8.782713 6.971053 9.663697 8.043911 9.336451 40 H 11.150944 10.207270 12.381630 11.535076 12.558638 41 H 11.193664 9.449166 12.122511 10.524419 11.819333 42 H 9.270587 8.448139 10.383181 9.653491 10.557798 43 H 2.929503 4.299341 4.257940 5.300048 5.282926 44 H 9.812589 8.162132 10.524243 8.998203 10.153016 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279443 3.311498 0.000000 34 H 9.881279 2.593544 1.778255 0.000000 35 H 8.298009 3.058455 4.283615 4.731033 0.000000 36 H 10.024117 2.492618 4.743878 4.530637 1.775885 37 H 9.105293 2.474387 4.898076 4.856641 1.774421 38 H 8.656174 4.034877 2.572567 3.479095 3.481418 39 H 10.486855 4.306814 4.508514 4.617309 3.519989 40 H 13.918058 4.511805 6.141404 4.678096 6.462062 41 H 12.964686 5.797138 6.571475 6.157615 5.546164 42 H 11.838007 4.756417 3.632103 2.540626 6.742262 43 H 6.622848 5.156465 4.671842 5.293185 5.938659 44 H 11.138378 6.907505 4.774781 5.187891 7.120396 45 H 4.583639 6.828268 6.011941 7.076023 6.644597 46 H 4.597385 5.589702 4.282884 5.827217 3.960468 47 H 2.675786 8.947622 7.746392 9.088376 8.163733 48 H 2.675810 8.059880 6.517192 8.175313 6.187946 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979980 4.815645 0.000000 39 H 3.152207 4.691208 2.393734 0.000000 40 H 4.970880 6.179652 6.022947 4.948343 0.000000 41 H 4.520054 6.286701 4.733832 2.493972 4.298048 42 H 6.246012 7.042926 4.522101 5.254206 4.318620 43 H 6.830377 5.623686 6.644681 8.319340 9.355840 44 H 7.183413 8.308059 3.708463 4.557878 6.825092 45 H 7.949750 6.655252 7.499987 9.294443 11.201731 46 H 5.631356 5.100071 4.219024 5.944182 9.440429 47 H 9.706788 8.492968 8.835901 10.724541 13.291405 48 H 7.931953 7.348898 6.309279 8.009168 11.863830 41 42 43 44 45 41 H 0.000000 42 H 6.042059 0.000000 43 H 10.463752 7.606365 0.000000 44 H 5.539901 4.166540 9.360656 0.000000 45 H 11.637187 9.364394 2.295305 10.334797 0.000000 46 H 8.426021 7.827627 4.765948 7.323159 4.294904 47 H 13.175537 11.236723 4.714732 11.497033 2.454855 48 H 10.459980 10.014441 6.315980 8.904418 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833758 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9422008217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9000835378 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.000003 0.000002 -0.000003 Rot= 1.000000 0.000010 0.000003 -0.000005 Ang= 0.00 deg. 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 3.77D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2292 1676. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2776 2500. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000573 -0.000003477 -0.000002301 2 9 0.000000389 -0.000002274 -0.000000407 3 9 -0.000000322 0.000001983 0.000000455 4 8 -0.000000269 0.000001658 0.000000597 5 7 0.000000227 -0.000000968 0.000003224 6 7 0.000000078 -0.000000311 -0.000001638 7 7 0.000000019 0.000000627 0.000004058 8 7 0.000000302 -0.000000807 0.000005583 9 7 -0.000000299 0.000001913 -0.000000579 10 6 0.000000010 0.000000181 0.000000113 11 6 0.000000055 -0.000000388 -0.000001746 12 6 0.000000323 -0.000001307 0.000001520 13 6 -0.000000093 0.000000679 0.000000275 14 6 -0.000000253 0.000001149 -0.000003054 15 6 0.000000093 -0.000001272 -0.000001786 16 6 0.000000066 -0.000000548 0.000000033 17 6 -0.000000438 0.000002373 0.000000528 18 6 0.000000257 -0.000001528 -0.000001738 19 6 0.000000035 -0.000000173 0.000000024 20 6 -0.000000488 0.000002863 0.000000677 21 6 0.000000265 -0.000001536 0.000004192 22 6 0.000000513 -0.000003219 -0.000002189 23 6 -0.000000266 0.000001572 0.000000354 24 6 0.000000078 -0.000000800 -0.000001541 25 6 -0.000000042 0.000000622 0.000005613 26 6 0.000000242 -0.000001747 -0.000002014 27 6 -0.000000160 0.000000888 -0.000000801 28 6 0.000000189 -0.000001065 -0.000001810 29 6 -0.000000274 0.000001615 -0.000000553 30 6 -0.000000087 0.000000605 -0.000001031 31 6 -0.000000363 0.000001318 -0.000000713 32 1 0.000000176 -0.000001382 -0.000002165 33 1 0.000000302 -0.000001468 0.000001633 34 1 0.000000438 -0.000002575 0.000001096 35 1 -0.000000427 0.000002162 -0.000002708 36 1 -0.000000377 0.000001740 -0.000003035 37 1 -0.000000221 0.000000701 -0.000004404 38 1 -0.000000288 0.000001791 0.000001894 39 1 -0.000000549 0.000003374 0.000000795 40 1 0.000000198 -0.000001162 -0.000000188 41 1 -0.000000702 0.000004188 0.000000950 42 1 0.000000576 -0.000002866 0.000003734 43 1 0.000000703 -0.000004362 -0.000002308 44 1 -0.000000130 0.000001598 0.000006543 45 1 0.000000482 -0.000003081 -0.000002611 46 1 -0.000000295 0.000001660 -0.000000445 47 1 0.000000263 -0.000001855 -0.000002151 48 1 -0.000000508 0.000002914 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006543 RMS 0.000001802 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 0.000000049 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 123 124 125 127 210 DE= -1.05D-11 DEPred=-5.35D-11 R= 1.96D-01 Trust test= 1.96D-01 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00288 0.00351 0.00491 0.00506 0.00567 Eigenvalues --- 0.00828 0.01013 0.01205 0.01503 0.01512 Eigenvalues --- 0.01721 0.01857 0.01925 0.02083 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02205 Eigenvalues --- 0.02214 0.02221 0.02230 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02480 Eigenvalues --- 0.02516 0.02623 0.02794 0.03682 0.03975 Eigenvalues --- 0.05025 0.05175 0.05311 0.05519 0.05621 Eigenvalues --- 0.05701 0.06004 0.06402 0.06540 0.06961 Eigenvalues --- 0.08179 0.08424 0.08433 0.09333 0.12302 Eigenvalues --- 0.14647 0.15148 0.15515 0.15903 0.15978 Eigenvalues --- 0.15989 0.16001 0.16006 0.16009 0.16013 Eigenvalues --- 0.16044 0.16111 0.16179 0.16479 0.16750 Eigenvalues --- 0.17339 0.19590 0.21584 0.22105 0.22216 Eigenvalues --- 0.22875 0.23161 0.23280 0.24080 0.24096 Eigenvalues --- 0.24654 0.24857 0.24934 0.25014 0.25109 Eigenvalues --- 0.25661 0.25889 0.26394 0.27006 0.27942 Eigenvalues --- 0.28790 0.29553 0.30110 0.31606 0.31883 Eigenvalues --- 0.32723 0.33315 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34708 0.34884 0.35029 0.35242 Eigenvalues --- 0.35491 0.35493 0.35580 0.35618 0.35673 Eigenvalues --- 0.35756 0.35803 0.36066 0.36076 0.36589 Eigenvalues --- 0.37150 0.40704 0.41744 0.42348 0.42702 Eigenvalues --- 0.42993 0.43744 0.44346 0.46091 0.46668 Eigenvalues --- 0.46768 0.46987 0.47643 0.47884 0.48030 Eigenvalues --- 0.48415 0.49316 0.50081 0.50612 0.52271 Eigenvalues --- 0.52594 0.53731 0.55714 0.56566 0.61402 Eigenvalues --- 0.63942 0.67380 1.33125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-5.16844187D-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= 2.87962279D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002341 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63406 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 -0.00000 0.00000 -0.00000 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1.20387 D48 -3.07139 -0.00000 0.00000 0.00000 0.00000 -3.07139 D49 0.06378 0.00000 0.00000 0.00000 0.00000 0.06378 D50 1.14894 0.00000 0.00000 0.00000 0.00000 1.14894 D51 -1.99907 0.00000 0.00000 0.00000 0.00000 -1.99907 D52 -0.96976 -0.00000 0.00000 0.00000 0.00000 -0.96976 D53 2.16542 -0.00000 0.00000 0.00000 0.00000 2.16542 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98381 0.00000 0.00000 0.00000 0.00000 -0.98381 D56 -3.07152 0.00000 0.00000 0.00000 0.00000 -3.07151 D57 -1.07249 -0.00000 0.00000 0.00000 0.00000 -1.07249 D58 3.10833 -0.00000 0.00000 0.00000 0.00000 3.10833 D59 1.02062 -0.00000 0.00000 0.00000 0.00000 1.02062 D60 -3.12413 0.00000 0.00000 0.00000 0.00000 -3.12412 D61 1.05669 -0.00000 0.00000 0.00000 0.00000 1.05669 D62 -1.03101 0.00000 0.00000 0.00000 0.00000 -1.03101 D63 1.93001 0.00000 0.00000 0.00001 0.00001 1.93002 D64 -1.22220 0.00000 0.00000 0.00001 0.00001 -1.22219 D65 -2.17099 0.00000 0.00000 0.00001 0.00001 -2.17098 D66 0.95998 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.200308D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701435 2.596208 2 9 0 -3.549693 -0.999419 1.766637 3 9 0 -6.991875 -0.956886 -1.398866 4 8 0 -0.814834 0.236330 -1.265769 5 7 0 -2.119053 2.019098 0.700580 6 7 0 1.555736 -1.052732 0.249913 7 7 0 -1.848861 2.725707 -0.421718 8 7 0 -3.658639 3.572118 0.623469 9 7 0 8.633008 0.990630 -1.670359 10 6 0 -1.514117 -0.222433 -0.134670 11 6 0 -0.878727 -1.580935 0.288762 12 6 0 -1.367043 0.817491 1.003889 13 6 0 -2.998752 -0.433055 -0.467699 14 6 0 -0.818895 -2.561908 -0.886639 15 6 0 0.489461 -1.408490 0.897812 16 6 0 -3.943045 -0.805903 0.487401 17 6 0 -3.470902 -0.247740 -1.767057 18 6 0 2.658964 -0.984293 1.074907 19 6 0 -5.286149 -0.988205 0.208265 20 6 0 -4.810068 -0.420045 -2.100272 21 6 0 -3.203628 2.529747 1.300465 22 6 0 2.417500 -1.300430 2.383292 23 6 0 -5.695414 -0.787372 -1.100581 24 6 0 3.954002 -0.573950 0.498519 25 6 0 -2.799199 3.644533 -0.422054 26 6 0 5.152194 -0.726473 1.207425 27 6 0 3.990398 -0.016990 -0.785710 28 6 0 6.357601 -0.323706 0.655664 29 6 0 5.190414 0.387280 -1.349031 30 6 0 6.379636 0.236300 -0.627159 31 6 0 7.625819 0.653195 -1.204220 32 1 0 -1.530260 -1.997718 1.061590 33 1 0 -0.312873 1.081555 1.107264 34 1 0 -1.734983 0.429380 1.952521 35 1 0 -0.160206 -2.178884 -1.666831 36 1 0 -1.815021 -2.714666 -1.308651 37 1 0 -0.436370 -3.527139 -0.546781 38 1 0 -1.012608 1.183158 -1.366228 39 1 0 -2.758066 0.032903 -2.532527 40 1 0 -5.983065 -1.274488 0.985456 41 1 0 -5.163978 -0.273755 -3.113427 42 1 0 -3.612944 2.120636 2.212710 43 1 0 3.102402 -1.307239 3.218165 44 1 0 -2.866870 4.390494 -1.200671 45 1 0 5.152725 -1.174115 2.194969 46 1 0 3.064097 0.097078 -1.336023 47 1 0 7.280624 -0.446588 1.210556 48 1 0 5.210059 0.820177 -2.342718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447602 0.000000 3 F 8.755258 4.676626 0.000000 4 O 4.599964 4.266383 6.292640 0.000000 5 N 5.073712 3.506374 6.083465 2.957326 0.000000 6 N 2.560116 5.326228 8.705705 3.094927 4.810750 7 N 5.960687 4.643091 6.400539 2.824647 1.353460 8 N 7.159176 4.713561 5.975966 4.773251 2.188183 9 N 9.348065 12.813721 15.748126 9.486536 11.058296 10 C 3.851083 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107464 6.372448 2.392301 3.829914 12 C 3.663053 2.940563 6.368703 2.407079 1.449612 13 C 5.014759 2.369928 4.133582 2.419605 2.855135 14 C 3.920884 4.115641 6.398762 2.823808 5.019490 15 C 1.745062 4.151743 7.838945 3.014582 4.311798 16 C 5.234196 1.352264 3.588337 3.734376 3.369425 17 C 6.251244 3.613616 3.610499 2.745963 3.613209 18 C 2.534357 6.247091 9.962881 4.363022 5.655963 19 C 6.542502 2.333222 2.343790 4.864661 4.395082 20 C 7.399935 4.108187 2.353817 4.133898 4.586475 21 C 5.942790 3.576603 5.813244 4.189469 1.340496 22 C 1.715573 6.006519 10.146875 5.111288 5.867802 23 C 7.497607 3.587481 1.341089 4.989521 4.889868 24 C 3.981633 7.621980 11.115706 5.148889 6.606566 25 C 7.097832 5.188439 6.301250 4.033039 2.089244 26 C 4.705682 8.724108 12.422731 6.530628 7.788843 27 C 4.968924 8.020762 11.039461 4.835792 6.609092 28 C 6.079666 9.992264 13.521484 7.446434 8.794567 29 C 6.287192 9.381887 12.256322 6.007721 7.764795 30 C 6.759470 10.288287 13.446804 7.222757 8.784587 31 C 8.190513 11.681147 14.707387 8.451165 10.022798 32 H 2.775305 2.360467 6.080001 3.304452 4.075759 33 H 3.334621 3.904130 7.419231 2.568590 2.075250 34 H 3.345909 2.317152 6.386582 3.352810 2.059629 35 H 4.387932 4.966735 6.945270 2.534295 5.202381 36 H 4.787614 3.925373 5.467883 3.116183 5.151501 37 H 3.827571 4.629693 7.092736 3.850180 5.928581 38 H 5.212955 4.584243 6.350786 0.972465 2.488918 39 H 6.458361 4.491678 4.493329 2.328563 3.847893 40 H 6.948921 2.570448 2.608363 5.836198 5.085220 41 H 8.352749 5.191101 2.597613 4.752797 5.392160 42 H 5.822802 3.152417 5.825101 4.845601 2.128041 43 H 2.452463 6.815575 11.105591 6.150855 6.683288 44 H 8.043913 6.190503 6.756435 4.633806 3.130097 45 H 4.439358 8.714704 12.667049 7.041152 8.081371 46 H 4.898132 7.387221 10.111250 3.882066 5.891261 47 H 6.780327 10.858666 14.518048 8.493233 9.731064 48 H 7.108234 9.845354 12.366730 6.148173 8.025893 6 7 8 9 10 6 N 0.000000 7 N 5.130202 0.000000 8 N 6.979863 2.254800 0.000000 9 N 7.612526 10.697625 12.767549 0.000000 10 C 3.203326 2.980936 4.424067 10.334118 0.000000 11 C 2.491409 4.471366 5.864631 10.046104 1.558378 12 C 3.550895 2.430184 3.603346 10.352903 1.548996 13 C 4.652131 3.361866 4.203273 11.780115 1.536037 14 C 3.034507 5.407019 6.926099 10.127843 2.553807 15 C 1.297412 4.929553 6.487561 8.869534 2.546974 16 C 5.509439 4.205280 4.389359 12.885673 2.574316 17 C 5.475698 3.644494 4.510118 12.167479 2.548398 18 C 1.379280 6.026979 7.802358 6.864838 4.411135 19 C 6.842316 5.099507 4.859807 14.184074 3.864225 20 C 6.815212 4.634873 4.968090 13.523724 3.842647 21 C 6.048914 2.199934 1.323592 12.300432 3.533915 22 C 2.314152 6.502284 7.984871 7.766182 4.791641 23 C 7.380611 5.253432 5.111355 14.449554 4.328439 24 C 2.458194 6.738530 8.669359 5.389345 5.515869 25 C 6.440597 1.321886 1.355359 11.802407 4.085027 26 C 3.736012 7.974110 9.820879 4.831786 6.818722 27 C 2.841277 6.461565 8.565936 4.832362 5.546688 28 C 4.873810 8.820754 10.747258 3.509321 7.911942 29 C 4.223877 7.475262 9.609354 3.509806 6.840844 30 C 5.069603 8.599275 10.651701 2.595181 7.922393 31 C 6.470750 9.730220 11.798286 1.159990 9.243868 32 H 3.327940 4.961094 5.978714 10.940099 2.140779 33 H 2.963432 2.720346 4.198942 9.367616 2.164664 34 H 3.990534 3.305011 3.917095 10.997068 2.197728 35 H 2.808306 5.334499 7.110452 9.347002 2.829893 36 H 4.068556 5.512301 6.830495 11.091499 2.771281 37 H 3.275041 6.411619 7.883651 10.194424 3.500351 38 H 3.769285 1.992706 4.082586 9.652330 1.934924 39 H 5.246852 3.540249 4.826736 11.463731 2.713360 40 H 7.577844 5.922276 5.387354 15.027099 4.725781 41 H 7.554695 5.218436 5.569665 13.929750 4.711382 42 H 6.374801 3.227741 2.152807 12.896452 3.924952 43 H 3.356705 7.350402 8.732254 7.730813 5.807801 44 H 7.161867 2.101101 2.150378 12.001119 4.923961 45 H 4.091003 8.430769 10.130966 5.633760 7.125987 46 H 2.472329 5.646486 7.817333 5.650042 4.743984 47 H 5.836488 9.801799 11.668854 3.492021 8.899851 48 H 4.856295 7.559738 9.748090 3.492520 7.153814 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900491 3.870881 2.495283 0.000000 16 C 3.167045 3.088358 1.393887 3.838209 4.492067 17 C 3.566955 3.638554 1.394847 3.628174 4.912570 18 C 3.672774 4.411372 5.890097 4.293255 2.217667 19 C 4.447828 4.387818 2.448940 4.861246 5.831791 20 C 4.744532 4.798096 2.438510 4.689343 6.168512 21 C 4.829743 2.528403 3.456381 6.032853 5.413940 22 C 3.915464 4.550946 6.181931 4.770538 2.436321 23 C 5.075479 5.073379 2.792502 5.193764 6.529322 24 C 4.940980 5.523135 7.020983 5.352680 3.585935 25 C 5.612396 3.475133 4.082723 6.531259 6.171739 26 C 6.160037 6.702664 8.326467 6.588462 4.722508 27 C 5.225782 5.709746 7.008742 5.442068 4.126388 28 C 7.353890 7.816247 9.424184 7.674005 5.972475 29 C 6.587162 6.980083 8.277205 6.709941 5.511084 30 C 7.538242 7.937830 9.403596 7.727623 6.302779 31 C 8.918948 9.261442 10.705321 9.041623 7.719889 32 H 1.093373 2.820526 2.635026 2.149406 2.110281 33 H 2.842357 1.091646 3.462441 4.184080 2.624487 34 H 2.746386 1.088997 2.863279 4.224671 3.072186 35 H 2.167524 4.191356 3.541635 1.090540 2.755534 36 H 2.171110 4.245546 2.704472 1.092564 3.447494 37 H 2.163683 4.706011 4.018136 1.092475 2.726296 38 H 3.224457 2.424210 2.713718 3.780614 3.754827 39 H 3.754472 3.880304 2.130390 3.633507 4.938752 40 H 5.160771 5.067976 3.424295 5.641883 6.474507 41 H 5.625566 5.706122 3.422494 5.392029 7.024176 42 H 4.987900 2.864176 3.752754 6.272072 5.568969 43 H 4.950324 5.421572 7.181495 5.813792 3.495962 44 H 6.467541 4.458241 4.880703 7.254564 7.021168 45 H 6.338576 6.920444 8.607296 6.861671 4.845985 46 H 4.582742 5.062528 6.147615 4.727556 3.726326 47 H 8.289238 8.742011 10.415483 8.629891 6.866072 48 H 7.054314 7.379570 8.512982 7.064486 6.144268 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630499 6.796656 0.000000 19 C 1.383863 2.783039 7.992240 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512032 4.146752 6.838811 4.231522 4.779846 22 C 6.655486 7.280579 1.367523 8.010895 8.550740 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900460 7.769713 1.475712 9.253985 9.142555 25 C 4.684215 4.172529 7.311529 5.295704 4.835370 26 C 9.124041 9.134249 2.510025 10.489319 10.501496 27 C 8.073582 7.529096 2.484007 9.380063 8.907229 28 C 10.313299 10.122985 3.780484 11.671274 11.503099 29 C 9.392350 8.694618 3.763632 10.680613 10.061101 30 C 10.434854 9.928080 4.269693 11.759587 11.305323 31 C 11.782579 11.147452 5.704861 13.092296 12.514233 32 H 2.751663 3.850942 4.310081 3.981706 4.821158 33 H 4.138222 4.472347 3.619474 5.461280 5.724321 34 H 2.923703 4.160188 4.698452 4.202708 5.157790 35 H 4.564610 3.834067 4.109975 5.586501 4.990250 36 H 3.376043 3.006294 5.356499 4.162983 3.855160 37 H 4.557569 4.631622 4.321693 5.525997 5.585392 38 H 3.997470 2.872514 4.912986 5.045493 4.186858 39 H 3.350781 1.082977 6.587297 3.865981 2.145394 40 H 2.151584 3.865424 8.647363 1.082440 3.409944 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413252 4.633349 7.090276 4.059841 5.146842 43 H 7.572763 8.317650 2.212348 8.917907 9.574971 44 H 5.568688 4.711566 8.037502 6.063697 5.265604 45 H 9.261987 9.535343 2.740331 10.627871 10.875429 46 H 7.296595 6.558270 2.673216 8.560916 7.928049 47 H 11.252680 11.158003 4.654811 12.618309 12.535833 48 H 9.717666 8.765325 4.630806 10.952084 10.099499 21 22 23 24 25 21 C 0.000000 22 C 6.887659 0.000000 23 C 4.793464 8.844206 0.000000 24 C 7.842685 2.537908 9.783348 0.000000 25 C 2.091263 7.715994 5.337625 8.015533 0.000000 26 C 8.968355 3.031607 11.090590 1.400527 9.218760 27 C 7.911511 3.763483 9.721501 1.400276 7.722540 28 C 9.998753 4.411699 12.189116 2.421695 10.037698 29 C 9.059246 4.946479 10.951839 2.422008 8.677724 30 C 10.040647 5.207963 12.127608 2.794165 9.793321 31 C 11.272614 6.619175 13.399299 4.229356 10.873863 32 H 4.832717 4.221127 4.846486 5.693969 5.970460 33 H 3.238989 3.841489 6.110582 4.617086 3.884518 34 H 2.644548 4.518952 5.146545 5.956957 4.136226 35 H 6.343380 4.880548 5.735457 4.918462 6.513520 36 H 6.019932 5.791782 4.337649 6.413279 6.495696 37 H 6.910565 4.657052 5.955717 5.393454 7.551914 38 H 3.704743 5.656214 5.087458 5.588553 3.184610 39 H 4.596148 7.261511 3.369174 7.389679 4.183259 40 H 4.721939 8.516109 2.161383 9.973623 6.026181 41 H 5.584356 9.420552 2.144243 9.811923 5.309298 42 H 1.080325 6.935348 4.875561 8.213276 3.150622 43 H 7.626667 1.079884 9.814448 2.942687 8.520571 44 H 3.135517 8.553127 5.900930 8.605651 1.080409 45 H 9.184082 2.744609 11.344264 2.162193 9.659258 46 H 7.221726 4.025472 8.807197 2.146568 6.913611 47 H 10.898908 5.074872 13.184652 3.404355 11.000250 48 H 9.326604 5.884771 11.093082 3.404982 8.707132 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803860 6.149265 8.073750 7.527732 8.391016 33 H 5.757252 4.827866 6.831832 6.066429 6.965081 34 H 7.023131 6.362165 8.230365 7.672232 8.516988 35 H 6.212282 4.762109 7.163622 5.942670 7.048658 36 H 7.669787 6.422914 8.738820 7.661580 8.736420 37 H 6.492535 5.654601 7.606964 6.901230 7.786390 38 H 6.948033 5.177589 7.789652 6.253895 7.489195 39 H 8.782716 6.971056 9.663701 8.043915 9.336455 40 H 11.150946 10.207268 12.381632 11.535074 12.558639 41 H 11.193665 9.449170 12.122514 10.524424 11.819337 42 H 9.270613 8.448123 10.383206 9.653478 10.557804 43 H 2.929507 4.299336 4.257942 5.300044 5.282924 44 H 9.812628 8.162121 10.524283 8.998197 10.153035 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279449 3.311500 0.000000 34 H 9.881282 2.593544 1.778255 0.000000 35 H 8.298004 3.058455 4.283617 4.731033 0.000000 36 H 10.024114 2.492618 4.743879 4.530637 1.775885 37 H 9.105290 2.474385 4.898079 4.856640 1.774421 38 H 8.656185 4.034877 2.572570 3.479095 3.481419 39 H 10.486860 4.306809 4.508516 4.617309 3.519987 40 H 13.918060 4.511800 6.141405 4.678096 6.462062 41 H 12.964692 5.797131 6.571478 6.157616 5.546160 42 H 11.838015 4.756416 3.632103 2.540626 6.742263 43 H 6.622846 5.156465 4.671867 5.293203 5.938650 44 H 11.138399 6.907503 4.774782 5.187891 7.120398 45 H 4.583639 6.828261 6.011980 7.076051 6.644569 46 H 4.597384 5.589708 4.282846 5.827188 3.960502 47 H 2.675785 8.947618 7.746424 9.088399 8.163710 48 H 2.675809 8.059884 6.517167 8.175293 6.187968 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979976 4.815646 0.000000 39 H 3.152196 4.691200 2.393733 0.000000 40 H 4.970879 6.179646 6.022947 4.948343 0.000000 41 H 4.520042 6.286690 4.733833 2.493972 4.298048 42 H 6.246012 7.042925 4.522103 5.254210 4.318623 43 H 6.830371 5.623672 6.644701 8.319346 9.355842 44 H 7.183407 8.308057 3.708463 4.557880 6.825090 45 H 7.949726 6.655216 7.500013 9.294446 11.201733 46 H 5.631381 5.100110 4.219006 5.944184 9.440425 47 H 9.706768 8.492939 8.835926 10.724545 13.291409 48 H 7.931971 7.348926 6.309269 8.009173 11.863828 41 42 43 44 45 41 H 0.000000 42 H 6.042066 0.000000 43 H 10.463756 7.606388 0.000000 44 H 5.539906 4.166540 9.360688 0.000000 45 H 11.637185 9.364435 2.295316 10.334851 0.000000 46 H 8.426026 7.827591 4.765942 7.323121 4.294904 47 H 13.175539 11.236760 4.714737 11.497087 2.454856 48 H 10.459987 10.014415 6.315975 8.904393 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833757 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9415550656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8994377904 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.77D-15 for 2804. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2804. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3121 594. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000554 -0.000003511 -0.000002333 2 9 0.000000394 -0.000002230 -0.000000388 3 9 -0.000000366 0.000002004 0.000000460 4 8 -0.000000323 0.000001801 0.000000634 5 7 0.000000262 -0.000001000 0.000003527 6 7 -0.000000473 -0.000000727 -0.000001431 7 7 -0.000000099 0.000000556 0.000004092 8 7 0.000000168 -0.000000567 0.000005600 9 7 -0.000000841 0.000001771 -0.000000323 10 6 -0.000000143 0.000000259 0.000000197 11 6 0.000000082 -0.000000613 -0.000001756 12 6 0.000000193 -0.000001327 0.000001452 13 6 -0.000000100 0.000000727 0.000000203 14 6 -0.000000295 0.000001173 -0.000002962 15 6 0.000000752 -0.000000872 -0.000002156 16 6 0.000000153 -0.000000558 -0.000000151 17 6 -0.000000292 0.000002398 0.000000644 18 6 0.000000006 -0.000001477 -0.000002048 19 6 0.000000009 -0.000000154 -0.000000047 20 6 -0.000000508 0.000002862 0.000000639 21 6 0.000000490 -0.000002041 0.000004248 22 6 0.000000498 -0.000003253 -0.000001785 23 6 -0.000000245 0.000001539 0.000000493 24 6 0.000000171 -0.000000758 -0.000001567 25 6 0.000000114 0.000000720 0.000005361 26 6 0.000000427 -0.000001852 -0.000001903 27 6 -0.000000224 0.000000966 -0.000000887 28 6 0.000000164 -0.000000968 -0.000001867 29 6 -0.000000100 0.000001533 -0.000000525 30 6 0.000000012 0.000000688 -0.000001113 31 6 0.000000047 0.000001411 -0.000000902 32 1 0.000000199 -0.000001351 -0.000002136 33 1 0.000000253 -0.000001541 0.000001580 34 1 0.000000494 -0.000002480 0.000001070 35 1 -0.000000419 0.000002168 -0.000002722 36 1 -0.000000357 0.000001735 -0.000003027 37 1 -0.000000209 0.000000709 -0.000004427 38 1 -0.000000244 0.000001676 0.000001917 39 1 -0.000000636 0.000003371 0.000000808 40 1 0.000000190 -0.000001167 -0.000000201 41 1 -0.000000725 0.000004216 0.000000923 42 1 0.000000579 -0.000002834 0.000003702 43 1 0.000000739 -0.000004310 -0.000002271 44 1 -0.000000147 0.000001671 0.000006511 45 1 0.000000442 -0.000002997 -0.000002582 46 1 -0.000000337 0.000001569 -0.000000473 47 1 0.000000227 -0.000001767 -0.000002087 48 1 -0.000000534 0.000002832 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006511 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000573 RMS 0.000000111 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 123 124 125 127 211 DE= -2.91D-11 DEPred=-1.20D-11 R= 2.42D+00 Trust test= 2.42D+00 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00307 0.00382 0.00499 0.00508 0.00562 Eigenvalues --- 0.00821 0.00996 0.01205 0.01490 0.01511 Eigenvalues --- 0.01720 0.01856 0.01918 0.02083 0.02102 Eigenvalues --- 0.02151 0.02167 0.02179 0.02196 0.02206 Eigenvalues --- 0.02214 0.02223 0.02230 0.02245 0.02255 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02480 Eigenvalues --- 0.02517 0.02609 0.02782 0.03682 0.03967 Eigenvalues --- 0.05018 0.05173 0.05324 0.05521 0.05621 Eigenvalues --- 0.05701 0.06001 0.06393 0.06540 0.06960 Eigenvalues --- 0.08178 0.08411 0.08433 0.09333 0.12300 Eigenvalues --- 0.14646 0.15149 0.15510 0.15903 0.15979 Eigenvalues --- 0.15989 0.16001 0.16006 0.16009 0.16013 Eigenvalues --- 0.16043 0.16111 0.16182 0.16479 0.16755 Eigenvalues --- 0.17344 0.19590 0.21633 0.22114 0.22216 Eigenvalues --- 0.22874 0.23160 0.23280 0.24081 0.24096 Eigenvalues --- 0.24647 0.24851 0.24922 0.25016 0.25125 Eigenvalues --- 0.25676 0.25887 0.26399 0.27007 0.27944 Eigenvalues --- 0.28790 0.29553 0.30093 0.31609 0.31874 Eigenvalues --- 0.32723 0.33316 0.33738 0.34509 0.34525 Eigenvalues --- 0.34599 0.34708 0.34884 0.35024 0.35247 Eigenvalues --- 0.35491 0.35494 0.35580 0.35618 0.35673 Eigenvalues --- 0.35757 0.35804 0.36066 0.36078 0.36591 Eigenvalues --- 0.37146 0.40703 0.41741 0.42359 0.42705 Eigenvalues --- 0.42994 0.43743 0.44345 0.46091 0.46661 Eigenvalues --- 0.46767 0.46988 0.47644 0.47884 0.48029 Eigenvalues --- 0.48435 0.49316 0.50069 0.50638 0.52272 Eigenvalues --- 0.52588 0.53734 0.55713 0.56567 0.61403 Eigenvalues --- 0.63956 0.67515 1.33230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.98556955D-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= 3.06716992D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005462 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63406 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 -0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91076 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 0.00000 0.00000 -0.00000 -0.00000 1.92110 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00001 -0.00001 1.96069 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 -0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 -0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 -0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 -0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A44 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A45 2.00376 0.00000 0.00000 -0.00000 -0.00000 2.00376 A46 2.07385 0.00000 0.00000 0.00000 0.00000 2.07385 A47 2.20548 -0.00000 0.00000 0.00000 0.00000 2.20548 A48 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 A49 2.11168 0.00000 0.00000 0.00000 0.00000 2.11168 A50 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A51 2.06630 -0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12003 0.00000 0.00000 -0.00000 -0.00000 2.12003 A53 2.09686 0.00000 0.00000 -0.00000 -0.00000 2.09686 A54 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21416 0.00000 0.00000 -0.00000 -0.00000 2.21416 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11087 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09560 A78 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A81 2.09729 0.00000 0.00000 -0.00000 -0.00000 2.09729 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09343 -0.00000 0.00000 0.00000 0.00000 2.09343 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14100 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D1 0.00688 0.00000 0.00000 0.00001 0.00001 0.00688 D2 3.13898 0.00000 0.00000 0.00001 0.00001 3.13899 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84308 0.00000 0.00000 0.00001 0.00001 -2.84307 D6 -0.75733 -0.00000 0.00000 0.00001 0.00001 -0.75732 D7 1.35588 -0.00000 0.00000 0.00000 0.00000 1.35589 D8 3.03743 0.00000 0.00000 0.00000 0.00000 3.03743 D9 0.00984 0.00000 0.00000 0.00000 0.00000 0.00984 D10 -1.02798 -0.00000 0.00000 -0.00001 -0.00001 -1.02799 D11 1.05834 -0.00000 0.00000 -0.00001 -0.00001 1.05834 D12 3.12150 -0.00000 0.00000 -0.00001 -0.00001 3.12149 D13 1.97330 -0.00000 0.00000 -0.00001 -0.00001 1.97329 D14 -2.22356 -0.00000 0.00000 -0.00001 -0.00001 -2.22357 D15 -0.16040 -0.00000 0.00000 -0.00001 -0.00001 -0.16041 D16 -0.01601 -0.00000 0.00000 -0.00000 -0.00000 -0.01601 D17 3.13210 -0.00000 0.00000 0.00000 0.00000 3.13210 D18 -3.02900 -0.00000 0.00000 0.00000 0.00000 -3.02900 D19 0.11911 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00001 -0.00001 -0.00637 D21 -3.13802 -0.00000 0.00000 -0.00001 -0.00001 -3.13803 D22 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D25 3.13551 -0.00000 0.00000 -0.00000 -0.00000 3.13551 D26 0.01437 0.00000 0.00000 0.00000 0.00000 0.01438 D27 -3.13407 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 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 -0.92100 -0.00000 0.00000 -0.00001 -0.00001 -0.92101 D31 1.25064 0.00000 0.00000 -0.00001 -0.00001 1.25063 D32 -2.98688 -0.00000 0.00000 -0.00001 -0.00001 -2.98690 D33 -2.99181 -0.00000 0.00000 -0.00001 -0.00001 -2.99182 D34 -0.82016 0.00000 0.00000 -0.00001 -0.00001 -0.82017 D35 1.22550 -0.00000 0.00000 -0.00001 -0.00001 1.22549 D36 1.17502 -0.00000 0.00000 -0.00001 -0.00001 1.17501 D37 -2.93652 0.00000 0.00000 -0.00001 -0.00001 -2.93653 D38 -0.89086 -0.00000 0.00000 -0.00001 -0.00001 -0.89087 D39 1.23023 0.00000 0.00000 -0.00000 -0.00000 1.23022 D40 -0.85392 -0.00000 0.00000 -0.00000 -0.00000 -0.85392 D41 -2.96111 0.00000 0.00000 -0.00000 -0.00000 -2.96111 D42 -2.99817 -0.00000 0.00000 -0.00001 -0.00001 -2.99817 D43 1.20087 -0.00000 0.00000 -0.00001 -0.00001 1.20087 D44 -0.90632 -0.00000 0.00000 -0.00000 -0.00000 -0.90632 D45 -0.88798 0.00000 0.00000 -0.00000 -0.00000 -0.88798 D46 -2.97212 0.00000 0.00000 -0.00000 -0.00000 -2.97212 D47 1.20387 0.00000 0.00000 -0.00000 -0.00000 1.20387 D48 -3.07139 0.00000 0.00000 -0.00001 -0.00001 -3.07140 D49 0.06378 -0.00000 0.00000 -0.00001 -0.00001 0.06377 D50 1.14894 -0.00000 0.00000 -0.00001 -0.00001 1.14893 D51 -1.99907 -0.00000 0.00000 -0.00001 -0.00001 -1.99908 D52 -0.96976 0.00000 0.00000 -0.00001 -0.00001 -0.96976 D53 2.16542 0.00000 0.00000 -0.00001 -0.00001 2.16541 D54 1.11856 -0.00000 0.00000 -0.00001 -0.00001 1.11855 D55 -0.98381 -0.00000 0.00000 -0.00001 -0.00001 -0.98382 D56 -3.07151 -0.00000 0.00000 -0.00001 -0.00001 -3.07152 D57 -1.07249 0.00000 0.00000 -0.00000 -0.00000 -1.07249 D58 3.10833 0.00000 0.00000 -0.00000 -0.00000 3.10833 D59 1.02062 0.00000 0.00000 -0.00000 -0.00000 1.02062 D60 -3.12412 -0.00000 0.00000 -0.00001 -0.00001 -3.12413 D61 1.05669 -0.00000 0.00000 -0.00001 -0.00001 1.05669 D62 -1.03101 -0.00000 0.00000 -0.00001 -0.00001 -1.03102 D63 1.93002 -0.00000 0.00000 -0.00003 -0.00003 1.92999 D64 -1.22219 -0.00000 0.00000 -0.00003 -0.00003 -1.22222 D65 -2.17098 -0.00000 0.00000 -0.00003 -0.00003 -2.17101 D66 0.95999 -0.00000 0.00000 -0.00003 -0.00003 0.95997 D67 -0.10473 -0.00000 0.00000 -0.00003 -0.00003 -0.10476 D68 3.02624 0.00000 0.00000 -0.00002 -0.00002 3.02622 D69 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D70 3.13090 -0.00000 0.00000 -0.00000 -0.00000 3.13090 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 -3.13281 0.00000 0.00000 0.00000 0.00000 -3.13281 D74 0.01622 0.00000 0.00000 0.00000 0.00000 0.01622 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D76 -3.13139 -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 3.13449 0.00000 0.00000 0.00000 0.00000 3.13449 D84 -0.00675 0.00000 0.00000 -0.00000 -0.00000 -0.00675 D85 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12333 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 -0.00005 -0.00005 -2.92639 D90 0.21688 -0.00000 0.00000 -0.00005 -0.00005 0.21683 D91 0.22993 -0.00000 0.00000 -0.00005 -0.00005 0.22988 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 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13064 0.00000 0.00000 0.00000 0.00000 -3.13064 D102 0.02405 -0.00000 0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 0.00000 0.00000 0.00000 0.00000 0.00933 D104 -3.11917 -0.00000 0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 -0.00000 -0.00000 3.13695 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 3.12347 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01142 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 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000333 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-5.661247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763093 -1.701396 2.596214 2 9 0 -3.549704 -0.999468 1.766616 3 9 0 -6.991868 -0.956865 -1.398904 4 8 0 -0.814827 0.236347 -1.265745 5 7 0 -2.119063 2.019085 0.700615 6 7 0 1.555740 -1.052747 0.249907 7 7 0 -1.848853 2.725713 -0.421667 8 7 0 -3.658649 3.572105 0.623503 9 7 0 8.633010 0.990595 -1.670392 10 6 0 -1.514119 -0.222435 -0.134659 11 6 0 -0.878725 -1.580940 0.288761 12 6 0 -1.367058 0.817474 1.003916 13 6 0 -2.998750 -0.433054 -0.467703 14 6 0 -0.818892 -2.561903 -0.886647 15 6 0 0.489464 -1.408489 0.897810 16 6 0 -3.943049 -0.805924 0.487383 17 6 0 -3.470893 -0.247708 -1.767059 18 6 0 2.658965 -0.984283 1.074904 19 6 0 -5.286151 -0.988221 0.208235 20 6 0 -4.810057 -0.420006 -2.100286 21 6 0 -3.203650 2.529722 1.300489 22 6 0 2.417496 -1.300388 2.383297 23 6 0 -5.695409 -0.787358 -1.100608 24 6 0 3.954003 -0.573950 0.498511 25 6 0 -2.799191 3.644538 -0.422003 26 6 0 5.152187 -0.726392 1.207450 27 6 0 3.990411 -0.017081 -0.785757 28 6 0 6.357594 -0.323632 0.655683 29 6 0 5.190427 0.387176 -1.349086 30 6 0 6.379640 0.236280 -0.627180 31 6 0 7.625822 0.653166 -1.204248 32 1 0 -1.530254 -1.997729 1.061588 33 1 0 -0.312889 1.081536 1.107304 34 1 0 -1.735007 0.429351 1.952540 35 1 0 -0.160210 -2.178868 -1.666840 36 1 0 -1.815019 -2.714664 -1.308654 37 1 0 -0.436358 -3.527134 -0.546799 38 1 0 -1.012598 1.183176 -1.366189 39 1 0 -2.758055 0.032953 -2.532519 40 1 0 -5.983072 -1.274522 0.985415 41 1 0 -5.163963 -0.273692 -3.113440 42 1 0 -3.612980 2.120596 2.212721 43 1 0 3.102394 -1.307177 3.218173 44 1 0 -2.866849 4.390513 -1.200610 45 1 0 5.152711 -1.173958 2.195028 46 1 0 3.064117 0.096923 -1.336097 47 1 0 7.280609 -0.446448 1.210604 48 1 0 5.210080 0.820001 -2.342804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447601 0.000000 3 F 8.755268 4.676626 0.000000 4 O 4.599935 4.266381 6.292641 0.000000 5 N 5.073667 3.506387 6.083460 2.957323 0.000000 6 N 2.560116 5.326238 8.705709 3.094923 4.810766 7 N 5.960634 4.643108 6.400545 2.824645 1.353460 8 N 7.159134 4.713582 5.975956 4.773245 2.188183 9 N 9.348066 12.813739 15.748115 9.486530 11.058325 10 C 3.851063 2.891753 5.669519 1.406714 2.467397 11 C 2.834504 3.107458 6.372457 2.392301 3.829914 12 C 3.663013 2.940567 6.368697 2.407078 1.449611 13 C 5.014752 2.369928 4.133583 2.419605 2.855136 14 C 3.920901 4.115622 6.398765 2.823815 5.019491 15 C 1.745063 4.151747 7.838953 3.014569 4.311793 16 C 5.234196 1.352264 3.588337 3.734375 3.369431 17 C 6.251240 3.613616 3.610499 2.745963 3.613200 18 C 2.534357 6.247101 9.962884 4.363004 5.655958 19 C 6.542508 2.333222 2.343790 4.864661 4.395085 20 C 7.399938 4.108187 2.353817 4.133899 4.586465 21 C 5.942752 3.576619 5.813227 4.189463 1.340495 22 C 1.715573 6.006523 10.146880 5.111259 5.867766 23 C 7.497613 3.587480 1.341089 4.989521 4.889864 24 C 3.981633 7.621994 11.115706 5.148876 6.606573 25 C 7.097782 5.188460 6.301253 4.033035 2.089245 26 C 4.705682 8.724113 12.422732 6.530606 7.788812 27 C 4.968926 8.020787 11.039456 4.835796 6.609156 28 C 6.079666 9.992271 13.521481 7.446414 8.794547 29 C 6.287195 9.381912 12.256314 6.007726 7.764860 30 C 6.759472 10.288304 13.446798 7.222750 8.784610 31 C 8.190515 11.681166 14.707378 8.451159 10.022825 32 H 2.775307 2.360460 6.080021 3.304453 4.075757 33 H 3.334561 3.904132 7.419227 2.568589 2.075249 34 H 3.345879 2.317157 6.386576 3.352811 2.059628 35 H 4.387949 4.966717 6.945260 2.534298 5.202380 36 H 4.787627 3.925344 5.467885 3.116198 5.151503 37 H 3.827602 4.629678 7.092749 3.850183 5.928582 38 H 5.212914 4.584246 6.350789 0.972465 2.488913 39 H 6.458355 4.491678 4.493328 2.328566 3.847881 40 H 6.948930 2.570449 2.608363 5.836198 5.085226 41 H 8.352752 5.191101 2.597613 4.752799 5.392147 42 H 5.822774 3.152429 5.825074 4.845594 2.128041 43 H 2.452462 6.815578 11.105595 6.150821 6.683242 44 H 8.043861 6.190526 6.756445 4.633803 3.130097 45 H 4.439357 8.714701 12.667055 7.041123 8.081305 46 H 4.898136 7.387255 10.111244 3.882087 5.891371 47 H 6.780326 10.858667 14.518046 8.493208 9.731021 48 H 7.108237 9.845386 12.366719 6.148188 8.025991 6 7 8 9 10 6 N 0.000000 7 N 5.130207 0.000000 8 N 6.979877 2.254800 0.000000 9 N 7.612526 10.697636 12.767578 0.000000 10 C 3.203333 2.980939 4.424065 10.334125 0.000000 11 C 2.491409 4.471367 5.864632 10.046103 1.558380 12 C 3.550916 2.430183 3.603345 10.352935 1.548996 13 C 4.652135 3.361873 4.203272 11.780114 1.536037 14 C 3.034498 5.407023 6.926097 10.127831 2.553808 15 C 1.297411 4.929541 6.487558 8.869533 2.546971 16 C 5.509446 4.205293 4.389368 12.885679 2.574315 17 C 5.475699 3.644493 4.510102 12.167466 2.548399 18 C 1.379280 6.026957 7.802351 6.864839 4.411131 19 C 6.842322 5.099519 4.859813 14.184075 3.864225 20 C 6.815214 4.634872 4.968070 13.523708 3.842647 21 C 6.048933 2.199934 1.323593 12.300470 3.533912 22 C 2.314152 6.502234 7.984836 7.766184 4.791625 23 C 7.380615 5.253439 5.111347 14.449545 4.328439 24 C 2.458194 6.738519 8.669364 5.389345 5.515870 25 C 6.440604 1.321886 1.355359 11.802420 4.085028 26 C 3.736018 7.974059 9.820840 4.831785 6.818714 27 C 2.841272 6.461616 8.566002 4.832362 5.546706 28 C 4.873814 8.820712 10.747229 3.509321 7.911937 29 C 4.223874 7.475314 9.609424 3.509805 6.840862 30 C 5.069604 8.599279 10.651722 2.595180 7.922400 31 C 6.470750 9.730229 11.798313 1.159990 9.243875 32 H 3.327939 4.961095 5.978716 10.940098 2.140780 33 H 2.963455 2.720342 4.198942 9.367656 2.164663 34 H 3.990563 3.305011 3.917096 10.997109 2.197730 35 H 2.808300 5.334500 7.110446 9.346991 2.829890 36 H 4.068550 5.512313 6.830496 11.091489 2.771284 37 H 3.275024 6.411622 7.883652 10.194399 3.500352 38 H 3.769281 1.992703 4.082579 9.652325 1.934924 39 H 5.246853 3.540240 4.826712 11.463712 2.713362 40 H 7.577852 5.922291 5.387366 15.027106 4.725780 41 H 7.554696 5.218430 5.569638 13.929726 4.711382 42 H 6.374827 3.227741 2.152807 12.896502 3.924947 43 H 3.356706 7.350339 8.732205 7.730817 5.807782 44 H 7.161869 2.101101 2.150378 12.001121 4.923963 45 H 4.091013 8.430683 10.130887 5.633759 7.125970 46 H 2.472317 5.646591 7.817449 5.650041 4.744016 47 H 5.836494 9.801734 11.668797 3.492022 8.899839 48 H 4.856288 7.559831 9.748201 3.492519 7.153840 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526735 2.528220 0.000000 14 C 1.532139 3.910869 3.075596 0.000000 15 C 1.507521 2.900490 3.870883 2.495284 0.000000 16 C 3.167046 3.088358 1.393887 3.838199 4.492071 17 C 3.566965 3.638549 1.394847 3.628186 4.912573 18 C 3.672774 4.411374 5.890096 4.293257 2.217667 19 C 4.447831 4.387816 2.448940 4.861239 5.831798 20 C 4.744543 4.798090 2.438510 4.689354 6.168517 21 C 4.829742 2.528402 3.456375 6.032849 5.413940 22 C 3.915464 4.550921 6.181924 4.770551 2.436321 23 C 5.075487 5.073374 2.792502 5.193766 6.529328 24 C 4.940980 5.523150 7.020983 5.352677 3.585935 25 C 5.612397 3.475132 4.082728 6.531262 6.171729 26 C 6.160044 6.702649 8.326461 6.588484 4.722512 27 C 5.225775 5.709806 7.008749 5.442030 4.126384 28 C 7.353895 7.816242 9.424179 7.674020 5.972478 29 C 6.587157 6.980142 8.277212 6.709906 5.511080 30 C 7.538242 7.937858 9.403597 7.727613 6.302779 31 C 8.918948 9.261473 10.705322 9.041612 7.719889 32 H 1.093373 2.820519 2.635037 2.149406 2.110282 33 H 2.842352 1.091646 3.462439 4.184080 2.624477 34 H 2.746389 1.088997 2.863279 4.224671 3.072195 35 H 2.167523 4.191358 3.541625 1.090540 2.755538 36 H 2.171109 4.245544 2.704471 1.092564 3.447495 37 H 2.163682 4.706011 4.018139 1.092475 2.726298 38 H 3.224457 2.424207 2.713720 3.780621 3.754811 39 H 3.754485 3.880299 2.130390 3.633528 4.938754 40 H 5.160773 5.067975 3.424295 5.641872 6.474515 41 H 5.625578 5.706114 3.422494 5.392045 7.024181 42 H 4.987900 2.864176 3.752743 6.272065 5.568975 43 H 4.950324 5.421538 7.181485 5.813808 3.495962 44 H 6.467543 4.458241 4.880712 7.254570 7.021155 45 H 6.338589 6.920400 8.607287 6.861716 4.845993 46 H 4.582728 5.062625 6.147629 4.727486 3.726318 47 H 8.289245 8.741988 10.415474 8.629920 6.866077 48 H 7.054304 7.379653 8.512992 7.064430 6.144263 16 17 18 19 20 16 C 0.000000 17 C 2.370030 0.000000 18 C 6.630503 6.796650 0.000000 19 C 1.383864 2.783039 7.992246 0.000000 20 C 2.756205 1.390715 8.135510 2.424625 0.000000 21 C 3.512035 4.146733 6.838813 4.231519 4.779824 22 C 6.655487 7.280571 1.367523 8.010899 8.550737 23 C 2.364915 2.384082 8.635229 1.385969 1.384973 24 C 7.900466 7.769706 1.475713 9.253990 9.142549 25 C 4.684230 4.172522 7.311510 5.295718 4.835363 26 C 9.124041 9.134241 2.510026 10.489322 10.501490 27 C 8.073595 7.529090 2.484007 9.380071 8.907220 28 C 10.313301 10.122974 3.780485 11.671276 11.503091 29 C 9.392363 8.694610 3.763633 10.680620 10.061090 30 C 10.434862 9.928070 4.269694 11.759591 11.305312 31 C 11.782586 11.147441 5.704862 13.092300 12.514219 32 H 2.751670 3.850961 4.310082 3.981718 4.821179 33 H 4.138221 4.472343 3.619471 5.461278 5.724316 34 H 2.923703 4.160184 4.698467 4.202705 5.157784 35 H 4.564594 3.834064 4.109980 5.586485 4.990245 36 H 3.376025 3.006314 5.356501 4.162970 3.855177 37 H 4.557565 4.631639 4.321693 5.525998 5.585411 38 H 3.997473 2.872515 4.912961 5.045497 4.186859 39 H 3.350781 1.082977 6.587289 3.865980 2.145393 40 H 2.151584 3.865424 8.647372 1.082440 3.409943 41 H 3.839248 2.163307 8.901986 3.399854 1.083114 42 H 3.413248 4.633326 7.090289 4.059829 5.146813 43 H 7.572762 8.317639 2.212350 8.917911 9.574965 44 H 5.568706 4.711564 8.037475 6.063715 5.265603 45 H 9.261984 9.535336 2.740333 10.627873 10.875427 46 H 7.296615 6.558267 2.673216 8.560927 7.928041 47 H 11.252678 11.157991 4.654812 12.618308 12.535824 48 H 9.717683 8.765317 4.630806 10.952092 10.099484 21 22 23 24 25 21 C 0.000000 22 C 6.887633 0.000000 23 C 4.793449 8.844208 0.000000 24 C 7.842700 2.537910 9.783347 0.000000 25 C 2.091264 7.715946 5.337629 8.015524 0.000000 26 C 8.968329 3.031604 11.090590 1.400527 9.218707 27 C 7.911582 3.763488 9.721500 1.400276 7.722594 28 C 9.998739 4.411698 12.189113 2.421696 10.037654 29 C 9.059320 4.946484 10.951835 2.422008 8.677781 30 C 10.040678 5.207965 12.127603 2.794166 9.793327 31 C 11.272650 6.619178 13.399293 4.229357 10.873873 32 H 4.832716 4.221128 4.846505 5.693969 5.970463 33 H 3.238991 3.841447 6.110578 4.617102 3.884515 34 H 2.644548 4.518941 5.146540 5.956984 4.136226 35 H 6.343373 4.880563 5.735446 4.918461 6.513517 36 H 6.019926 5.791792 4.337651 6.413277 6.495706 37 H 6.910563 4.657074 5.955728 5.393444 7.551916 38 H 3.704736 5.656171 5.087461 5.588535 3.184605 39 H 4.596125 7.261499 3.369173 7.389668 4.183242 40 H 4.721942 8.516118 2.161382 9.973632 6.026199 41 H 5.584328 9.420548 2.144243 9.811913 5.309284 42 H 1.080325 6.935335 4.875537 8.213302 3.150623 43 H 7.626630 1.079884 9.814449 2.942690 8.520508 44 H 3.135518 8.553072 5.900940 8.605633 1.080409 45 H 9.184019 2.744600 11.344266 2.162193 9.659167 46 H 7.221842 4.025480 8.807196 2.146568 6.913720 47 H 10.898868 5.074868 13.184648 3.404355 11.000179 48 H 9.326713 5.884777 11.093076 3.404982 8.707233 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788794 1.385930 2.426237 0.000000 30 C 2.408162 2.407853 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803866 6.149260 8.073754 7.527727 8.391016 33 H 5.757229 4.827942 6.831823 6.066504 6.965115 34 H 7.023129 6.362231 8.230372 7.672298 8.517026 35 H 6.212310 4.762067 7.163643 5.942632 7.048650 36 H 7.669809 6.422880 8.738837 7.661549 8.736413 37 H 6.492563 5.654543 7.606982 6.901173 7.786371 38 H 6.947995 5.177607 7.789619 6.253913 7.489187 39 H 8.782704 6.971045 9.663687 8.043901 9.336440 40 H 11.150952 10.207280 12.381638 11.535086 12.558647 41 H 11.193657 9.449154 12.122502 10.524404 11.819320 42 H 9.270602 8.448200 10.383206 9.653559 10.557847 43 H 2.929500 4.299346 4.257939 5.300054 5.282929 44 H 9.812563 8.162168 10.524226 8.998247 10.153030 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408168 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279487 3.311487 0.000000 34 H 9.881322 2.593538 1.778254 0.000000 35 H 8.297995 3.058455 4.283622 4.731036 0.000000 36 H 10.024105 2.492617 4.743879 4.530632 1.775885 37 H 9.105267 2.474389 4.898075 4.856641 1.774421 38 H 8.656179 4.034877 2.572566 3.479093 3.481422 39 H 10.486843 4.306829 4.508512 4.617306 3.519993 40 H 13.918068 4.511808 6.141404 4.678094 6.462044 41 H 12.964670 5.797154 6.571471 6.157609 5.546160 42 H 11.838062 4.756412 3.632106 2.540627 6.742255 43 H 6.622851 5.156466 4.671816 5.293185 5.938668 44 H 11.138399 6.907508 4.774778 5.187891 7.120396 45 H 4.583638 6.828273 6.011919 7.076020 6.644622 46 H 4.597384 5.589697 4.282971 5.827284 3.960418 47 H 2.675786 8.947624 7.746393 9.088389 8.163746 48 H 2.675809 8.059876 6.517272 8.175379 6.187905 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979994 4.815649 0.000000 39 H 3.152231 4.691224 2.393733 0.000000 40 H 4.970858 6.179642 6.022951 4.948342 0.000000 41 H 4.520068 6.286715 4.733833 2.493971 4.298047 42 H 6.245998 7.042921 4.522096 5.254185 4.318616 43 H 6.830383 5.623699 6.644651 8.319331 9.355851 44 H 7.183423 8.308062 3.708460 4.557867 6.825113 45 H 7.949769 6.655279 7.499958 9.294437 11.201738 46 H 5.631319 5.100011 4.219059 5.944174 9.440440 47 H 9.706797 8.492977 8.835882 10.724531 13.291412 48 H 7.931919 7.348842 6.309310 8.009158 11.863841 41 42 43 44 45 41 H 0.000000 42 H 6.042032 0.000000 43 H 10.463750 7.606366 0.000000 44 H 5.539897 4.166541 9.360617 0.000000 45 H 11.637184 9.364387 2.295294 10.334748 0.000000 46 H 8.426008 7.827707 4.765956 7.323225 4.294905 47 H 13.175528 11.236736 4.714729 11.497001 2.454854 48 H 10.459962 10.014527 6.315987 8.904490 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833760 0.0627194 0.0596629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9420049607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8998876790 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.000000 -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 956. 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 956. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3340 2932. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000484 -0.000003326 -0.000002211 2 9 0.000000358 -0.000002296 -0.000000333 3 9 -0.000000306 0.000001989 0.000000453 4 8 -0.000000216 0.000001343 0.000000643 5 7 0.000000072 -0.000000751 0.000002894 6 7 0.000000591 0.000000029 -0.000001850 7 7 0.000000111 0.000000610 0.000004230 8 7 0.000000363 -0.000001092 0.000005734 9 7 0.000000562 0.000002193 -0.000000981 10 6 0.000000136 0.000000069 0.000000191 11 6 -0.000000060 0.000000045 -0.000001726 12 6 0.000000465 -0.000001343 0.000001607 13 6 -0.000000133 0.000000515 0.000000221 14 6 -0.000000207 0.000001140 -0.000003241 15 6 -0.000000510 -0.000001736 -0.000001487 16 6 0.000000042 -0.000000557 0.000000007 17 6 -0.000000511 0.000002348 0.000000604 18 6 0.000000434 -0.000001563 -0.000001526 19 6 0.000000050 -0.000000186 0.000000160 20 6 -0.000000442 0.000002855 0.000000699 21 6 0.000000287 -0.000001050 0.000003994 22 6 0.000000554 -0.000003278 -0.000002530 23 6 -0.000000307 0.000001593 0.000000242 24 6 0.000000105 -0.000000859 -0.000001468 25 6 -0.000000149 0.000000473 0.000005765 26 6 0.000000139 -0.000001592 -0.000002117 27 6 -0.000000105 0.000000783 -0.000000855 28 6 0.000000084 -0.000001145 -0.000001752 29 6 -0.000000387 0.000001647 -0.000000532 30 6 -0.000000230 0.000000544 -0.000000963 31 6 -0.000001075 0.000001104 -0.000000385 32 1 0.000000188 -0.000001435 -0.000002201 33 1 0.000000319 -0.000001366 0.000001679 34 1 0.000000437 -0.000002633 0.000001028 35 1 -0.000000468 0.000002130 -0.000002668 36 1 -0.000000365 0.000001727 -0.000003045 37 1 -0.000000217 0.000000666 -0.000004404 38 1 -0.000000311 0.000001980 0.000001846 39 1 -0.000000473 0.000003377 0.000000758 40 1 0.000000210 -0.000001163 -0.000000174 41 1 -0.000000695 0.000004183 0.000000944 42 1 0.000000558 -0.000002845 0.000003724 43 1 0.000000687 -0.000004374 -0.000002338 44 1 -0.000000146 0.000001572 0.000006563 45 1 0.000000507 -0.000003105 -0.000002597 46 1 -0.000000260 0.000001698 -0.000000435 47 1 0.000000315 -0.000001870 -0.000002163 48 1 -0.000000484 0.000002949 -0.000000006 ------------------------------------------------------------------- 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 0.000001038 RMS 0.000000130 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 123 124 125 127 212 DE= 2.86D-11 DEPred=-5.66D-11 R=-5.06D-01 Trust test=-5.06D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00296 0.00358 0.00495 0.00506 0.00567 Eigenvalues --- 0.00829 0.01007 0.01206 0.01506 0.01512 Eigenvalues --- 0.01721 0.01857 0.01926 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02206 Eigenvalues --- 0.02213 0.02221 0.02230 0.02247 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02480 Eigenvalues --- 0.02516 0.02629 0.02800 0.03686 0.03977 Eigenvalues --- 0.05027 0.05181 0.05311 0.05520 0.05622 Eigenvalues --- 0.05701 0.06004 0.06406 0.06540 0.06969 Eigenvalues --- 0.08187 0.08432 0.08438 0.09334 0.12309 Eigenvalues --- 0.14648 0.15147 0.15518 0.15904 0.15978 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16013 Eigenvalues --- 0.16045 0.16111 0.16177 0.16481 0.16737 Eigenvalues --- 0.17341 0.19595 0.21582 0.22106 0.22219 Eigenvalues --- 0.22876 0.23167 0.23279 0.24078 0.24095 Eigenvalues --- 0.24659 0.24862 0.24945 0.25016 0.25115 Eigenvalues --- 0.25665 0.25888 0.26397 0.27012 0.27959 Eigenvalues --- 0.28791 0.29558 0.30112 0.31610 0.31889 Eigenvalues --- 0.32723 0.33317 0.33736 0.34509 0.34525 Eigenvalues --- 0.34599 0.34709 0.34884 0.35027 0.35242 Eigenvalues --- 0.35491 0.35493 0.35580 0.35618 0.35673 Eigenvalues --- 0.35757 0.35804 0.36066 0.36077 0.36593 Eigenvalues --- 0.37139 0.40704 0.41759 0.42362 0.42706 Eigenvalues --- 0.42998 0.43742 0.44343 0.46091 0.46661 Eigenvalues --- 0.46759 0.46986 0.47645 0.47883 0.48029 Eigenvalues --- 0.48404 0.49313 0.50073 0.50603 0.52267 Eigenvalues --- 0.52583 0.53731 0.55723 0.56565 0.61390 Eigenvalues --- 0.63950 0.67213 1.33173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.70146420D-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= 2.95648777D-03 Quartic linear search produced a step of -0.70910. Iteration 1 RMS(Cart)= 0.00004250 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 3.29769 -0.00000 -0.00000 0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 -0.00000 0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 -0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 -0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 -0.00000 0.00000 2.45175 R11 2.60646 -0.00000 -0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 -0.00000 0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 -0.00000 0.00000 2.19206 R16 2.94491 -0.00000 -0.00000 0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 -0.00000 0.00000 2.89532 R20 2.84880 -0.00000 -0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05791 -0.00000 -0.00000 -0.00000 -0.00000 2.05791 R24 2.63406 0.00000 0.00000 -0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 -0.00000 -0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 -0.00000 0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 -0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 0.00000 1.56198 A2 1.87496 0.00000 -0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 -0.00000 -0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 -0.00000 0.00000 -0.00000 2.26772 A6 1.95225 0.00000 -0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 -0.00000 0.00000 -0.00000 1.79218 A8 1.79123 -0.00000 -0.00000 0.00000 -0.00000 1.79123 A9 1.87558 -0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 0.00000 -0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 0.00000 1.92497 A13 1.91077 -0.00000 -0.00000 0.00000 -0.00000 1.91077 A14 1.92110 -0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 -0.00000 -0.00000 0.00000 0.00000 1.94509 A16 1.96069 0.00000 0.00000 -0.00000 0.00000 1.96069 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 -0.00000 0.00000 -0.00000 1.92595 A19 1.89807 0.00000 -0.00000 0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.457990D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763092 -1.701430 2.596208 2 9 0 -3.549694 -0.999426 1.766633 3 9 0 -6.991876 -0.956871 -1.398869 4 8 0 -0.814832 0.236327 -1.265769 5 7 0 -2.119048 2.019091 0.700586 6 7 0 1.555735 -1.052741 0.249910 7 7 0 -1.848855 2.725703 -0.421710 8 7 0 -3.658630 3.572116 0.623482 9 7 0 8.633003 0.990633 -1.670362 10 6 0 -1.514116 -0.222438 -0.134672 11 6 0 -0.878728 -1.580943 0.288758 12 6 0 -1.367040 0.817482 1.003891 13 6 0 -2.998751 -0.433056 -0.467701 14 6 0 -0.818896 -2.561913 -0.886644 15 6 0 0.489460 -1.408496 0.897809 16 6 0 -3.943046 -0.805904 0.487398 17 6 0 -3.470901 -0.247735 -1.767058 18 6 0 2.658961 -0.984292 1.074906 19 6 0 -5.286150 -0.988201 0.208262 20 6 0 -4.810067 -0.420034 -2.100274 21 6 0 -3.203621 2.529741 1.300474 22 6 0 2.417495 -1.300420 2.383293 23 6 0 -5.695414 -0.787363 -1.100584 24 6 0 3.953999 -0.573948 0.498518 25 6 0 -2.799190 3.644532 -0.422041 26 6 0 5.152189 -0.726449 1.207433 27 6 0 3.990398 -0.017011 -0.785721 28 6 0 6.357596 -0.323681 0.655672 29 6 0 5.190413 0.387258 -1.349043 30 6 0 6.379633 0.236302 -0.627161 31 6 0 7.625815 0.653197 -1.204223 32 1 0 -1.530261 -1.997725 1.061586 33 1 0 -0.312870 1.081544 1.107266 34 1 0 -1.734981 0.429369 1.952522 35 1 0 -0.160205 -2.178891 -1.666834 36 1 0 -1.815022 -2.714667 -1.308658 37 1 0 -0.436375 -3.527147 -0.546787 38 1 0 -1.012605 1.183154 -1.366226 39 1 0 -2.758065 0.032909 -2.532527 40 1 0 -5.983067 -1.274485 0.985451 41 1 0 -5.163978 -0.273739 -3.113428 42 1 0 -3.612937 2.120628 2.212718 43 1 0 3.102395 -1.307220 3.218168 44 1 0 -2.866859 4.390497 -1.200656 45 1 0 5.152718 -1.174072 2.194986 46 1 0 3.064099 0.097039 -1.336042 47 1 0 7.280616 -0.446544 1.210572 48 1 0 5.210061 0.820137 -2.342738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447598 0.000000 3 F 8.755258 4.676626 0.000000 4 O 4.599957 4.266382 6.292639 0.000000 5 N 5.073695 3.506372 6.083462 2.957326 0.000000 6 N 2.560116 5.326228 8.705706 3.094926 4.810748 7 N 5.960671 4.643090 6.400535 2.824648 1.353460 8 N 7.159159 4.713561 5.975965 4.773253 2.188183 9 N 9.348065 12.813719 15.748122 9.486531 11.058288 10 C 3.851077 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107464 6.372451 2.392301 3.829913 12 C 3.663039 2.940562 6.368701 2.407079 1.449611 13 C 5.014755 2.369928 4.133583 2.419605 2.855135 14 C 3.920889 4.115641 6.398767 2.823810 5.019491 15 C 1.745063 4.151742 7.838947 3.014580 4.311794 16 C 5.234193 1.352264 3.588337 3.734375 3.369423 17 C 6.251241 3.613616 3.610499 2.745962 3.613208 18 C 2.534357 6.247089 9.962880 4.363016 5.655952 19 C 6.542500 2.333222 2.343790 4.864660 4.395079 20 C 7.399934 4.108187 2.353817 4.133898 4.586473 21 C 5.942772 3.576603 5.813242 4.189470 1.340495 22 C 1.715573 6.006514 10.146874 5.111280 5.867783 23 C 7.497606 3.587481 1.341089 4.989520 4.889866 24 C 3.981633 7.621978 11.115705 5.148884 6.606556 25 C 7.097815 5.188438 6.301247 4.033041 2.089245 26 C 4.705683 8.724104 12.422730 6.530620 7.788823 27 C 4.968924 8.020763 11.039458 4.835790 6.609096 28 C 6.079666 9.992260 13.521482 7.446426 8.794548 29 C 6.287193 9.381887 12.256319 6.007719 7.764798 30 C 6.759470 10.288285 13.446801 7.222752 8.784579 31 C 8.190513 11.681145 14.707383 8.451159 10.022790 32 H 2.775306 2.360467 6.080004 3.304452 4.075757 33 H 3.334604 3.904130 7.419230 2.568590 2.075250 34 H 3.345893 2.317152 6.386582 3.352810 2.059628 35 H 4.387934 4.966736 6.945277 2.534298 5.202383 36 H 4.787620 3.925373 5.467889 3.116181 5.151500 37 H 3.827581 4.629691 7.092740 3.850182 5.928581 38 H 5.212946 4.584243 6.350784 0.972465 2.488919 39 H 6.458359 4.491678 4.493329 2.328564 3.847893 40 H 6.948920 2.570449 2.608363 5.836198 5.085217 41 H 8.352748 5.191101 2.597613 4.752797 5.392158 42 H 5.822784 3.152416 5.825100 4.845602 2.128041 43 H 2.452463 6.815569 11.105588 6.150845 6.683265 44 H 8.043897 6.190503 6.756433 4.633809 3.130097 45 H 4.439358 8.714698 12.667049 7.041143 8.081343 46 H 4.898133 7.387224 10.111247 3.882067 5.891277 47 H 6.780327 10.858660 14.518045 8.493224 9.731039 48 H 7.108235 9.845356 12.366726 6.148173 8.025905 6 7 8 9 10 6 N 0.000000 7 N 5.130200 0.000000 8 N 6.979861 2.254800 0.000000 9 N 7.612526 10.697615 12.767538 0.000000 10 C 3.203325 2.980936 4.424068 10.334114 0.000000 11 C 2.491409 4.471366 5.864632 10.046103 1.558379 12 C 3.550893 2.430184 3.603346 10.352897 1.548996 13 C 4.652131 3.361865 4.203275 11.780110 1.536037 14 C 3.034506 5.407020 6.926101 10.127843 2.553808 15 C 1.297412 4.929549 6.487558 8.869533 2.546972 16 C 5.509439 4.205278 4.389359 12.885670 2.574316 17 C 5.475698 3.644493 4.510120 12.167473 2.548398 18 C 1.379280 6.026968 7.802345 6.864838 4.411130 19 C 6.842316 5.099505 4.859807 14.184070 3.864225 20 C 6.815213 4.634870 4.968090 13.523718 3.842647 21 C 6.048912 2.199934 1.323592 12.300423 3.533916 22 C 2.314152 6.502266 7.984850 7.766182 4.791634 23 C 7.380612 5.253429 5.111355 14.449549 4.328439 24 C 2.458194 6.738519 8.669347 5.389345 5.515865 25 C 6.440595 1.321886 1.355359 11.802395 4.085028 26 C 3.736013 7.974088 9.820855 4.831785 6.818716 27 C 2.841276 6.461568 8.565939 4.832362 5.546687 28 C 4.873811 8.820733 10.747234 3.509321 7.911936 29 C 4.223877 7.475265 9.609357 3.509805 6.840844 30 C 5.069603 8.599265 10.651689 2.595181 7.922390 31 C 6.470750 9.730210 11.798275 1.159990 9.243864 32 H 3.327940 4.961093 5.978713 10.940099 2.140779 33 H 2.963430 2.720346 4.198941 9.367611 2.164664 34 H 3.990533 3.305011 3.917095 10.997063 2.197728 35 H 2.808303 5.334503 7.110457 9.347000 2.829894 36 H 4.068554 5.512300 6.830498 11.091497 2.771280 37 H 3.275044 6.411621 7.883653 10.194429 3.500352 38 H 3.769283 1.992707 4.082588 9.652323 1.934924 39 H 5.246852 3.540248 4.826738 11.463725 2.713360 40 H 7.577845 5.922273 5.387353 15.027096 4.725781 41 H 7.554696 5.218433 5.569666 13.929744 4.711382 42 H 6.374799 3.227741 2.152807 12.896444 3.924952 43 H 3.356706 7.350379 8.732226 7.730814 5.807793 44 H 7.161866 2.101101 2.150378 12.001106 4.923962 45 H 4.091006 8.430740 10.130931 5.633760 7.125979 46 H 2.472326 5.646504 7.817351 5.650042 4.743987 47 H 5.836489 9.801772 11.668821 3.492021 8.899843 48 H 4.856294 7.559751 9.748103 3.492520 7.153815 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910868 3.075599 0.000000 15 C 1.507521 2.900487 3.870881 2.495283 0.000000 16 C 3.167047 3.088357 1.393887 3.838211 4.492067 17 C 3.566957 3.638554 1.394847 3.628178 4.912570 18 C 3.672774 4.411363 5.890094 4.293258 2.217667 19 C 4.447830 4.387817 2.448940 4.861249 5.831792 20 C 4.744535 4.798095 2.438510 4.689348 6.168513 21 C 4.829743 2.528403 3.456382 6.032855 5.413936 22 C 3.915464 4.550930 6.181926 4.770543 2.436321 23 C 5.075481 5.073378 2.792502 5.193768 6.529323 24 C 4.940980 5.523128 7.020980 5.352682 3.585935 25 C 5.612396 3.475132 4.082724 6.531262 6.171736 26 C 6.160039 6.702649 8.326462 6.588471 4.722509 27 C 5.225780 5.709749 7.008740 5.442061 4.126387 28 C 7.353891 7.816234 9.424179 7.674012 5.972476 29 C 6.587160 6.980085 8.277203 6.709935 5.511083 30 C 7.538242 7.937824 9.403593 7.727624 6.302779 31 C 8.918948 9.261437 10.705317 9.041623 7.719888 32 H 1.093373 2.820524 2.635027 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184079 2.624482 34 H 2.746385 1.088996 2.863280 4.224670 3.072183 35 H 2.167523 4.191357 3.541639 1.090540 2.755533 36 H 2.171110 4.245544 2.704473 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726299 38 H 3.224458 2.424210 2.713717 3.780615 3.754825 39 H 3.754474 3.880303 2.130390 3.633512 4.938752 40 H 5.160773 5.067975 3.424295 5.641885 6.474508 41 H 5.625568 5.706121 3.422494 5.392035 7.024177 42 H 4.987900 2.864176 3.752755 6.272073 5.568965 43 H 4.950324 5.421553 7.181488 5.813799 3.495962 44 H 6.467542 4.458241 4.880704 7.254568 7.021165 45 H 6.338579 6.920422 8.607291 6.861685 4.845987 46 H 4.582737 5.062541 6.147615 4.727541 3.726324 47 H 8.289240 8.741993 10.415477 8.629902 6.866073 48 H 7.054311 7.379579 8.512981 7.064474 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370030 0.000000 18 C 6.630496 6.796653 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135511 2.424625 0.000000 21 C 3.512032 4.146753 6.838800 4.231521 4.779846 22 C 6.655482 7.280575 1.367523 8.010892 8.550737 23 C 2.364916 2.384082 8.635226 1.385969 1.384973 24 C 7.900458 7.769710 1.475712 9.253983 9.142552 25 C 4.684215 4.172530 7.311517 5.295703 4.835369 26 C 9.124037 9.134246 2.510026 10.489317 10.501493 27 C 8.073581 7.529093 2.484007 9.380061 8.907226 28 C 10.313295 10.122980 3.780484 11.671271 11.503096 29 C 9.392349 8.694614 3.763632 10.680612 10.061098 30 C 10.434852 9.928075 4.269693 11.759585 11.305319 31 C 11.782576 11.147447 5.704861 13.092293 12.514228 32 H 2.751664 3.850944 4.310082 3.981708 4.821161 33 H 4.138221 4.472346 3.619462 5.461279 5.724320 34 H 2.923703 4.160188 4.698444 4.202707 5.157790 35 H 4.564613 3.834073 4.109975 5.586505 4.990257 36 H 3.376045 3.006297 5.356501 4.162987 3.855164 37 H 4.557569 4.631625 4.321701 5.525998 5.585396 38 H 3.997469 2.872512 4.912978 5.045491 4.186855 39 H 3.350781 1.082977 6.587294 3.865980 2.145394 40 H 2.151584 3.865424 8.647362 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413253 4.633350 7.090265 4.059841 5.146843 43 H 7.572758 8.317644 2.212349 8.917903 9.574967 44 H 5.568688 4.711567 8.037489 6.063696 5.265603 45 H 9.261982 9.535339 2.740332 10.627868 10.875427 46 H 7.296596 6.558267 2.673216 8.560916 7.928046 47 H 11.252675 11.157998 4.654811 12.618305 12.535830 48 H 9.717666 8.765321 4.630806 10.952083 10.099494 21 22 23 24 25 21 C 0.000000 22 C 6.887639 0.000000 23 C 4.793463 8.844203 0.000000 24 C 7.842674 2.537909 9.783346 0.000000 25 C 2.091263 7.715974 5.337624 8.015520 0.000000 26 C 8.968332 3.031606 11.090588 1.400527 9.218736 27 C 7.911515 3.763484 9.721499 1.400276 7.722543 28 C 9.998732 4.411699 12.189113 2.421695 10.037674 29 C 9.059249 4.946480 10.951836 2.422008 8.677726 30 C 10.040637 5.207964 12.127605 2.794165 9.793309 31 C 11.272605 6.619176 13.399295 4.229356 10.873851 32 H 4.832716 4.221128 4.846489 5.693970 5.970460 33 H 3.238989 3.841469 6.110581 4.617076 3.884518 34 H 2.644548 4.518937 5.146545 5.956951 4.136226 35 H 6.343383 4.880551 5.735463 4.918461 6.513525 36 H 6.019933 5.791787 4.337654 6.413280 6.495698 37 H 6.910565 4.657065 5.955720 5.393461 7.551916 38 H 3.704745 5.656202 5.087456 5.588546 3.184612 39 H 4.596149 7.261506 3.369174 7.389676 4.183260 40 H 4.721937 8.516107 2.161383 9.973622 6.026179 41 H 5.584356 9.420549 2.144243 9.811920 5.309297 42 H 1.080325 6.935328 4.875561 8.213266 3.150623 43 H 7.626641 1.079884 9.814445 2.942688 8.520544 44 H 3.135518 8.553106 5.900929 8.605639 1.080409 45 H 9.184050 2.744607 11.344263 2.162193 9.659224 46 H 7.221743 4.025474 8.807195 2.146568 6.913629 47 H 10.898879 5.074872 13.184649 3.404355 11.000219 48 H 9.326617 5.884773 11.093079 3.404982 8.707146 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803863 6.149264 8.073752 7.527731 8.391017 33 H 5.757233 4.827870 6.831815 6.066433 6.965075 34 H 7.023117 6.362169 8.230352 7.672235 8.516983 35 H 6.212288 4.762099 7.163627 5.942661 7.048656 36 H 7.669795 6.422905 8.738826 7.661572 8.736420 37 H 6.492552 5.654597 7.606980 6.901226 7.786397 38 H 6.948021 5.177589 7.789640 6.253894 7.489188 39 H 8.782712 6.971053 9.663697 8.043911 9.336451 40 H 11.150944 10.207267 12.381629 11.535074 12.558637 41 H 11.193663 9.449166 12.122511 10.524419 11.819333 42 H 9.270592 8.448126 10.383186 9.653481 10.557796 43 H 2.929505 4.299339 4.257942 5.300046 5.282926 44 H 9.812602 8.162124 10.524257 8.998199 10.153022 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279443 3.311498 0.000000 34 H 9.881277 2.593542 1.778255 0.000000 35 H 8.298002 3.058455 4.283616 4.731033 0.000000 36 H 10.024112 2.492619 4.743877 4.530636 1.775885 37 H 9.105296 2.474385 4.898078 4.856638 1.774421 38 H 8.656178 4.034877 2.572571 3.479096 3.481422 39 H 10.486854 4.306811 4.508515 4.617310 3.519994 40 H 13.918057 4.511802 6.141405 4.678096 6.462066 41 H 12.964686 5.797134 6.571476 6.157616 5.546169 42 H 11.838006 4.756414 3.632102 2.540625 6.742266 43 H 6.622847 5.156466 4.671845 5.293185 5.938654 44 H 11.138386 6.907503 4.774781 5.187891 7.120404 45 H 4.583638 6.828265 6.011953 7.076030 6.644581 46 H 4.597384 5.589704 4.282864 5.827200 3.960481 47 H 2.675785 8.947620 7.746402 9.088382 8.163719 48 H 2.675809 8.059882 6.517179 8.175302 6.187953 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979975 4.815647 0.000000 39 H 3.152199 4.691205 2.393731 0.000000 40 H 4.970882 6.179647 6.022945 4.948343 0.000000 41 H 4.520048 6.286695 4.733830 2.493972 4.298048 42 H 6.246012 7.042924 4.522104 5.254211 4.318622 43 H 6.830377 5.623687 6.644687 8.319341 9.355839 44 H 7.183410 8.308061 3.708465 4.557882 6.825088 45 H 7.949739 6.655241 7.499997 9.294443 11.201731 46 H 5.631364 5.100094 4.219014 5.944181 9.440425 47 H 9.706778 8.492960 8.835911 10.724541 13.291405 48 H 7.931957 7.348915 6.309273 8.009168 11.863827 41 42 43 44 45 41 H 0.000000 42 H 6.042066 0.000000 43 H 10.463752 7.606363 0.000000 44 H 5.539905 4.166540 9.360661 0.000000 45 H 11.637185 9.364404 2.295311 10.334816 0.000000 46 H 8.426021 7.827606 4.765945 7.323140 4.294904 47 H 13.175536 11.236732 4.714736 11.497053 2.454856 48 H 10.459981 10.014427 6.315977 8.904407 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833758 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9422236187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9001063316 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.000003 0.000002 -0.000003 Rot= 1.000000 0.000010 0.000003 -0.000005 Ang= 0.00 deg. 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3340 2932. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3447 3026. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000596 -0.000003423 -0.000002269 2 9 0.000000384 -0.000002240 -0.000000377 3 9 -0.000000349 0.000001983 0.000000451 4 8 -0.000000244 0.000001689 0.000000600 5 7 0.000000372 -0.000000832 0.000003187 6 7 0.000000333 -0.000000368 -0.000001715 7 7 -0.000000043 0.000000619 0.000004236 8 7 0.000000189 -0.000000648 0.000005536 9 7 -0.000000337 0.000001921 -0.000000557 10 6 -0.000000046 0.000000232 0.000000178 11 6 0.000000011 -0.000000467 -0.000001833 12 6 0.000000127 -0.000001223 0.000001482 13 6 -0.000000105 0.000000618 0.000000252 14 6 -0.000000293 0.000001175 -0.000003041 15 6 -0.000000076 -0.000001227 -0.000001681 16 6 0.000000092 -0.000000617 -0.000000013 17 6 -0.000000468 0.000002440 0.000000513 18 6 0.000000393 -0.000001465 -0.000001546 19 6 0.000000003 -0.000000156 -0.000000002 20 6 -0.000000478 0.000002846 0.000000665 21 6 0.000000389 -0.000001785 0.000004159 22 6 0.000000539 -0.000003292 -0.000002392 23 6 -0.000000218 0.000001582 0.000000394 24 6 -0.000000023 -0.000000828 -0.000001594 25 6 0.000000060 0.000000536 0.000005521 26 6 0.000000151 -0.000001726 -0.000002023 27 6 -0.000000145 0.000000809 -0.000000727 28 6 0.000000194 -0.000001135 -0.000001787 29 6 -0.000000379 0.000001641 -0.000000542 30 6 -0.000000064 0.000000631 -0.000001028 31 6 -0.000000270 0.000001331 -0.000000758 32 1 0.000000222 -0.000001415 -0.000002117 33 1 0.000000303 -0.000001494 0.000001573 34 1 0.000000472 -0.000002560 0.000001129 35 1 -0.000000427 0.000002182 -0.000002738 36 1 -0.000000371 0.000001721 -0.000003026 37 1 -0.000000194 0.000000701 -0.000004409 38 1 -0.000000249 0.000001767 0.000001954 39 1 -0.000000583 0.000003355 0.000000786 40 1 0.000000208 -0.000001165 -0.000000184 41 1 -0.000000699 0.000004189 0.000000950 42 1 0.000000537 -0.000002855 0.000003775 43 1 0.000000668 -0.000004361 -0.000002355 44 1 -0.000000162 0.000001621 0.000006542 45 1 0.000000492 -0.000003102 -0.000002613 46 1 -0.000000278 0.000001710 -0.000000436 47 1 0.000000279 -0.000001879 -0.000002145 48 1 -0.000000513 0.000002962 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006542 RMS 0.000001805 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 0.000000095 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 123 124 125 127 213 DE= -8.69D-11 DEPred=-2.46D-11 R= 3.53D+00 Trust test= 3.53D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00266 0.00341 0.00504 0.00509 0.00576 Eigenvalues --- 0.00837 0.01029 0.01205 0.01511 0.01526 Eigenvalues --- 0.01726 0.01858 0.01933 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02205 Eigenvalues --- 0.02213 0.02221 0.02230 0.02248 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02480 Eigenvalues --- 0.02516 0.02630 0.02803 0.03687 0.03984 Eigenvalues --- 0.05027 0.05178 0.05308 0.05520 0.05622 Eigenvalues --- 0.05701 0.06005 0.06405 0.06540 0.06959 Eigenvalues --- 0.08185 0.08432 0.08434 0.09333 0.12303 Eigenvalues --- 0.14650 0.15147 0.15517 0.15903 0.15978 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16013 Eigenvalues --- 0.16043 0.16111 0.16177 0.16479 0.16732 Eigenvalues --- 0.17337 0.19597 0.21571 0.22104 0.22218 Eigenvalues --- 0.22875 0.23165 0.23280 0.24080 0.24096 Eigenvalues --- 0.24657 0.24863 0.24941 0.25017 0.25110 Eigenvalues --- 0.25661 0.25889 0.26396 0.27011 0.27961 Eigenvalues --- 0.28791 0.29559 0.30125 0.31613 0.31897 Eigenvalues --- 0.32723 0.33315 0.33731 0.34509 0.34525 Eigenvalues --- 0.34599 0.34708 0.34885 0.35032 0.35241 Eigenvalues --- 0.35490 0.35493 0.35580 0.35618 0.35674 Eigenvalues --- 0.35757 0.35804 0.36066 0.36076 0.36582 Eigenvalues --- 0.37170 0.40704 0.41747 0.42352 0.42705 Eigenvalues --- 0.42993 0.43749 0.44347 0.46092 0.46675 Eigenvalues --- 0.46771 0.46988 0.47642 0.47883 0.48034 Eigenvalues --- 0.48423 0.49317 0.50094 0.50610 0.52274 Eigenvalues --- 0.52603 0.53734 0.55719 0.56569 0.61403 Eigenvalues --- 0.63947 0.67474 1.33217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.77172196D-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= 2.66443049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005161 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000320 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-4.674985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763097 -1.701457 2.596205 2 9 0 -3.549685 -0.999393 1.766650 3 9 0 -6.991881 -0.956894 -1.398837 4 8 0 -0.814838 0.236316 -1.265785 5 7 0 -2.119043 2.019104 0.700554 6 7 0 1.555734 -1.052727 0.249916 7 7 0 -1.848860 2.725701 -0.421754 8 7 0 -3.658629 3.572125 0.623438 9 7 0 8.633004 0.990658 -1.670337 10 6 0 -1.514115 -0.222435 -0.134678 11 6 0 -0.878729 -1.580935 0.288762 12 6 0 -1.367033 0.817499 1.003871 13 6 0 -2.998753 -0.433057 -0.467696 14 6 0 -0.818897 -2.561915 -0.886633 15 6 0 0.489460 -1.408492 0.897813 16 6 0 -3.943042 -0.805892 0.487414 17 6 0 -3.470909 -0.247757 -1.767053 18 6 0 2.658963 -0.984300 1.074909 19 6 0 -5.286148 -0.988196 0.208287 20 6 0 -4.810077 -0.420065 -2.100260 21 6 0 -3.203612 2.529762 1.300443 22 6 0 2.417502 -1.300454 2.383290 23 6 0 -5.695419 -0.787379 -1.100560 24 6 0 3.954000 -0.573950 0.498525 25 6 0 -2.799197 3.644527 -0.422092 26 6 0 5.152199 -0.726532 1.207406 27 6 0 3.990388 -0.016923 -0.785676 28 6 0 6.357606 -0.323758 0.655649 29 6 0 5.190403 0.387355 -1.348992 30 6 0 6.379633 0.236315 -0.627144 31 6 0 7.625815 0.653217 -1.204201 32 1 0 -1.530263 -1.997712 1.061591 33 1 0 -0.312861 1.081563 1.107237 34 1 0 -1.734968 0.429397 1.952508 35 1 0 -0.160203 -2.178899 -1.666825 36 1 0 -1.815022 -2.714670 -1.308648 37 1 0 -0.436378 -3.527146 -0.546769 38 1 0 -1.012613 1.183142 -1.366253 39 1 0 -2.758076 0.032874 -2.532530 40 1 0 -5.983061 -1.274468 0.985485 41 1 0 -5.163992 -0.273787 -3.113416 42 1 0 -3.612921 2.120662 2.212696 43 1 0 3.102406 -1.307271 3.218161 44 1 0 -2.866874 4.390479 -1.200718 45 1 0 5.152735 -1.174228 2.194925 46 1 0 3.064081 0.097191 -1.335970 47 1 0 7.280634 -0.446687 1.210521 48 1 0 5.210042 0.820306 -2.342656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447600 0.000000 3 F 8.755251 4.676626 0.000000 4 O 4.599980 4.266383 6.292640 0.000000 5 N 5.073736 3.506369 6.083466 2.957326 0.000000 6 N 2.560116 5.326220 8.705704 3.094930 4.810739 7 N 5.960715 4.643085 6.400537 2.824646 1.353459 8 N 7.159199 4.713553 5.975967 4.773252 2.188183 9 N 9.348063 12.813706 15.748133 9.486538 11.058270 10 C 3.851094 2.891756 5.669519 1.406714 2.467397 11 C 2.834504 3.107467 6.372445 2.392301 3.829913 12 C 3.663076 2.940561 6.368705 2.407079 1.449612 13 C 5.014762 2.369929 4.133582 2.419606 2.855135 14 C 3.920875 4.115651 6.398763 2.823804 5.019490 15 C 1.745062 4.151738 7.838941 3.014589 4.311800 16 C 5.234194 1.352264 3.588337 3.734376 3.369422 17 C 6.251246 3.613616 3.610499 2.745963 3.613211 18 C 2.534357 6.247083 9.962879 4.363032 5.655963 19 C 6.542496 2.333222 2.343790 4.864661 4.395080 20 C 7.399934 4.108187 2.353817 4.133898 4.586477 21 C 5.942811 3.576598 5.813249 4.189471 1.340496 22 C 1.715573 6.006513 10.146872 5.111305 5.867820 23 C 7.497602 3.587481 1.341089 4.989521 4.889869 24 C 3.981632 7.621970 11.115707 5.148896 6.606557 25 C 7.097859 5.188431 6.301247 4.033038 2.089244 26 C 4.705683 8.724103 12.422731 6.530642 7.788862 27 C 4.968921 8.020743 11.039463 4.835787 6.609042 28 C 6.079666 9.992257 13.521485 7.446445 8.794577 29 C 6.287190 9.381867 12.256326 6.007716 7.764743 30 C 6.759468 10.288273 13.446808 7.222761 8.784566 31 C 8.190511 11.681133 14.707392 8.451167 10.022774 32 H 2.775304 2.360469 6.079990 3.304451 4.075761 33 H 3.334653 3.904130 7.419233 2.568591 2.075251 34 H 3.345925 2.317149 6.386584 3.352810 2.059629 35 H 4.387922 4.966746 6.945281 2.534293 5.202381 36 H 4.787607 3.925390 5.467886 3.116172 5.151499 37 H 3.827554 4.629700 7.092731 3.850177 5.928581 38 H 5.212978 4.584242 6.350784 0.972465 2.488918 39 H 6.458366 4.491678 4.493329 2.328563 3.847896 40 H 6.948913 2.570448 2.608363 5.836198 5.085217 41 H 8.352748 5.191101 2.597613 4.752797 5.392164 42 H 5.822818 3.152412 5.825109 4.845602 2.128041 43 H 2.452464 6.815570 11.105588 6.150873 6.683311 44 H 8.043942 6.190494 6.756429 4.633805 3.130096 45 H 4.439359 8.714705 12.667046 7.041170 8.081415 46 H 4.898129 7.387195 10.111253 3.882048 5.891176 47 H 6.780328 10.858663 14.518049 8.493248 9.731090 48 H 7.108232 9.845329 12.366736 6.148160 8.025817 6 7 8 9 10 6 N 0.000000 7 N 5.130196 0.000000 8 N 6.979853 2.254800 0.000000 9 N 7.612526 10.697607 12.767521 0.000000 10 C 3.203322 2.980934 4.424066 10.334112 0.000000 11 C 2.491409 4.471365 5.864630 10.046104 1.558378 12 C 3.550881 2.430184 3.603346 10.352879 1.548996 13 C 4.652129 3.361862 4.203272 11.780113 1.536038 14 C 3.034512 5.407015 6.926098 10.127852 2.553807 15 C 1.297413 4.929559 6.487563 8.869533 2.546975 16 C 5.509434 4.205275 4.389354 12.885667 2.574317 17 C 5.475699 3.644493 4.510121 12.167487 2.548398 18 C 1.379279 6.026987 7.802359 6.864837 4.411136 19 C 6.842312 5.099503 4.859804 14.184070 3.864226 20 C 6.815213 4.634872 4.968093 13.523734 3.842647 21 C 6.048902 2.199934 1.323592 12.300400 3.533916 22 C 2.314152 6.502310 7.984890 7.766179 4.791649 23 C 7.380610 5.253430 5.111355 14.449558 4.328439 24 C 2.458193 6.738529 8.669351 5.389345 5.515867 25 C 6.440591 1.321886 1.355359 11.802387 4.085026 26 C 3.736007 7.974139 9.820904 4.831785 6.818727 27 C 2.841282 6.461520 8.565881 4.832362 5.546674 28 C 4.873807 8.820775 10.747274 3.509321 7.911945 29 C 4.223880 7.475215 9.609297 3.509806 6.840831 30 C 5.069602 8.599262 10.651679 2.595181 7.922388 31 C 6.470749 9.730204 11.798261 1.159990 9.243861 32 H 3.327941 4.961093 5.978713 10.940099 2.140778 33 H 2.963417 2.720348 4.198943 9.367587 2.164665 34 H 3.990518 3.305012 3.917095 10.997039 2.197728 35 H 2.808308 5.334497 7.110454 9.347010 2.829894 36 H 4.068559 5.512292 6.830493 11.091507 2.771279 37 H 3.275052 6.411617 7.883650 10.194442 3.500351 38 H 3.769287 1.992705 4.082586 9.652328 1.934924 39 H 5.246855 3.540249 4.826741 11.463744 2.713359 40 H 7.577839 5.922271 5.387349 15.027093 4.725781 41 H 7.554698 5.218436 5.569671 13.929766 4.711382 42 H 6.374786 3.227741 2.152806 12.896415 3.924953 43 H 3.356705 7.350434 8.732279 7.730808 5.807811 44 H 7.161863 2.101101 2.150378 12.001104 4.923959 45 H 4.090995 8.430823 10.131020 5.633760 7.125998 46 H 2.472339 5.646401 7.817242 5.650043 4.743959 47 H 5.836483 9.801838 11.668890 3.492020 8.899857 48 H 4.856300 7.559662 9.748002 3.492520 7.153794 11 12 13 14 15 11 C 0.000000 12 C 2.549963 0.000000 13 C 2.526728 2.528223 0.000000 14 C 1.532141 3.910869 3.075600 0.000000 15 C 1.507521 2.900492 3.870880 2.495282 0.000000 16 C 3.167045 3.088358 1.393887 3.838216 4.492063 17 C 3.566951 3.638556 1.394847 3.628172 4.912570 18 C 3.672773 4.411368 5.890097 4.293254 2.217667 19 C 4.447826 4.387818 2.448940 4.861252 5.831787 20 C 4.744528 4.798098 2.438510 4.689341 6.168510 21 C 4.829743 2.528403 3.456383 6.032855 5.413939 22 C 3.915464 4.550959 6.181934 4.770531 2.436321 23 C 5.075475 5.073380 2.792502 5.193766 6.529318 24 C 4.940980 5.523123 7.020983 5.352683 3.585935 25 C 5.612394 3.475133 4.082719 6.531256 6.171743 26 C 6.160032 6.702674 8.326470 6.588445 4.722505 27 C 5.225787 5.709702 7.008735 5.442095 4.126391 28 C 7.353886 7.816250 9.424186 7.673993 5.972473 29 C 6.587167 6.980039 8.277199 6.709967 5.511086 30 C 7.538242 7.937809 9.403595 7.727629 6.302779 31 C 8.918948 9.261419 10.705320 9.041631 7.719888 32 H 1.093373 2.820531 2.635019 2.149406 2.110280 33 H 2.842359 1.091646 3.462442 4.184080 2.624491 34 H 2.746386 1.088997 2.863279 4.224673 3.072182 35 H 2.167524 4.191354 3.541643 1.090540 2.755532 36 H 2.171111 4.245546 2.704474 1.092564 3.447493 37 H 2.163683 4.706012 4.018134 1.092475 2.726295 38 H 3.224457 2.424210 2.713717 3.780610 3.754836 39 H 3.754466 3.880305 2.130389 3.633500 4.938753 40 H 5.160770 5.067976 3.424295 5.641890 6.474501 41 H 5.625560 5.706124 3.422493 5.392025 7.024175 42 H 4.987901 2.864177 3.752757 6.272076 5.568966 43 H 4.950324 5.421588 7.181499 5.813785 3.495962 44 H 6.467539 4.458241 4.880698 7.254559 7.021173 45 H 6.338566 6.920473 8.607301 6.861637 4.845979 46 H 4.582752 5.062457 6.147603 4.727607 3.726332 47 H 8.289231 8.742026 10.415488 8.629869 6.866069 48 H 7.054322 7.379509 8.512973 7.064526 6.144272 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630494 6.796660 0.000000 19 C 1.383863 2.783039 7.992236 0.000000 20 C 2.756205 1.390714 8.135516 2.424625 0.000000 21 C 3.512031 4.146757 6.838808 4.231523 4.779853 22 C 6.655484 7.280584 1.367523 8.010890 8.550743 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900455 7.769718 1.475712 9.253980 9.142560 25 C 4.684209 4.172529 7.311536 5.295698 4.835369 26 C 9.124039 9.134255 2.510024 10.489317 10.501500 27 C 8.073571 7.529100 2.484006 9.380056 8.907235 28 C 10.313297 10.122992 3.780483 11.671272 11.503105 29 C 9.392340 8.694623 3.763632 10.680607 10.061109 30 C 10.434848 9.928086 4.269692 11.759583 11.305330 31 C 11.782572 11.147459 5.704859 13.092293 12.514242 32 H 2.751657 3.850932 4.310081 3.981698 4.821146 33 H 4.138222 4.472349 3.619472 5.461281 5.724323 34 H 2.923702 4.160189 4.698442 4.202708 5.157791 35 H 4.564620 3.834074 4.109972 5.586512 4.990259 36 H 3.376054 3.006286 5.356498 4.162994 3.855154 37 H 4.557571 4.631616 4.321694 5.525997 5.585385 38 H 3.997468 2.872513 4.912998 5.045491 4.186857 39 H 3.350781 1.082977 6.587304 3.865981 2.145394 40 H 2.151584 3.865424 8.647356 1.082440 3.409944 41 H 3.839248 2.163307 8.901995 3.399854 1.083114 42 H 3.413254 4.633356 7.090267 4.059845 5.146851 43 H 7.572761 8.317656 2.212347 8.917903 9.574974 44 H 5.568680 4.711563 8.037512 6.063689 5.265600 45 H 9.261988 9.535348 2.740329 10.627869 10.875431 46 H 7.296579 6.558271 2.673216 8.560906 7.928055 47 H 11.252681 11.158011 4.654810 12.618308 12.535839 48 H 9.717652 8.765329 4.630805 10.952077 10.099508 21 22 23 24 25 21 C 0.000000 22 C 6.887673 0.000000 23 C 4.793468 8.844204 0.000000 24 C 7.842672 2.537907 9.783348 0.000000 25 C 2.091262 7.716019 5.337622 8.015531 0.000000 26 C 8.968371 3.031609 11.090591 1.400527 9.218791 27 C 7.911456 3.763478 9.721502 1.400276 7.722491 28 C 9.998761 4.411700 12.189118 2.421695 10.037721 29 C 9.059189 4.946475 10.951841 2.422007 8.677673 30 C 10.040621 5.207961 12.127610 2.794165 9.793307 31 C 11.272584 6.619173 13.399303 4.229355 10.873845 32 H 4.832719 4.221126 4.846476 5.693969 5.970458 33 H 3.238989 3.841510 6.110584 4.617072 3.884520 34 H 2.644548 4.518957 5.146546 5.956940 4.136226 35 H 6.343382 4.880539 5.735468 4.918462 6.513519 36 H 6.019934 5.791777 4.337653 6.413281 6.495689 37 H 6.910566 4.657041 5.955713 5.393461 7.551911 38 H 3.704744 5.656237 5.087456 5.588561 3.184609 39 H 4.596154 7.261519 3.369174 7.389688 4.183261 40 H 4.721938 8.516102 2.161383 9.973616 6.026174 41 H 5.584364 9.420556 2.144243 9.811930 5.309300 42 H 1.080325 6.935354 4.875568 8.213258 3.150622 43 H 7.626686 1.079884 9.814447 2.942685 8.520602 44 H 3.135517 8.553155 5.900924 8.605654 1.080409 45 H 9.184126 2.744615 11.344263 2.162192 9.659316 46 H 7.221638 4.025466 8.807197 2.146568 6.913523 47 H 10.898934 5.074875 13.184654 3.404355 11.000293 48 H 9.326521 5.884766 11.093084 3.404981 8.707049 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719991 3.720293 2.453951 2.454155 1.435190 32 H 6.803856 6.149269 8.073747 7.527736 8.391016 33 H 5.757267 4.827810 6.831836 6.066375 6.965056 34 H 7.023135 6.362119 8.230361 7.672186 8.516962 35 H 6.212261 4.762139 7.163607 5.942698 7.048663 36 H 7.669771 6.422938 8.738808 7.661604 8.736425 37 H 6.492515 5.654644 7.606952 6.901271 7.786405 38 H 6.948056 5.177572 7.789670 6.253877 7.489196 39 H 8.782725 6.971065 9.663712 8.043925 9.336466 40 H 11.150941 10.207258 12.381627 11.535065 12.558631 41 H 11.193671 9.449181 12.122523 10.524438 11.819349 42 H 9.270623 8.448066 10.383207 9.653418 10.557774 43 H 2.929512 4.299328 4.257944 5.300036 5.282920 44 H 9.812665 8.162076 10.524312 8.998149 10.153026 45 H 1.084263 3.402115 2.131757 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279421 3.311508 0.000000 34 H 9.881254 2.593549 1.778255 0.000000 35 H 8.298011 3.058455 4.283612 4.731032 0.000000 36 H 10.024120 2.492620 4.743878 4.530642 1.775885 37 H 9.105307 2.474384 4.898081 4.856641 1.774421 38 H 8.656184 4.034876 2.572572 3.479096 3.481417 39 H 10.486871 4.306799 4.508517 4.617310 3.519990 40 H 13.918052 4.511793 6.141406 4.678096 6.462074 41 H 12.964706 5.797119 6.571480 6.157618 5.546168 42 H 11.837980 4.756418 3.632101 2.540626 6.742267 43 H 6.622841 5.156465 4.671893 5.293212 5.938640 44 H 11.138386 6.907500 4.774784 5.187891 7.120396 45 H 4.583639 6.828252 6.012021 7.076075 6.644531 46 H 4.597384 5.589716 4.282755 5.827120 3.960563 47 H 2.675784 8.947612 7.746444 9.088408 8.163684 48 H 2.675809 8.059891 6.517092 8.175232 6.188014 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979965 4.815643 0.000000 39 H 3.152180 4.691191 2.393733 0.000000 40 H 4.970893 6.179648 6.022945 4.948343 0.000000 41 H 4.520032 6.286681 4.733832 2.493973 4.298048 42 H 6.246019 7.042927 4.522104 5.254217 4.318625 43 H 6.830365 5.623659 6.644727 8.319356 9.355834 44 H 7.183396 8.308053 3.708462 4.557881 6.825080 45 H 7.949693 6.655170 7.500047 9.294453 11.201729 46 H 5.631426 5.100184 4.218963 5.944191 9.440412 47 H 9.706746 8.492913 8.835953 10.724556 13.291405 48 H 7.932008 7.348987 6.309235 8.009183 11.863817 41 42 43 44 45 41 H 0.000000 42 H 6.042076 0.000000 43 H 10.463761 7.606399 0.000000 44 H 5.539905 4.166539 9.360724 0.000000 45 H 11.637187 9.364472 2.295334 10.334915 0.000000 46 H 8.426039 7.827505 4.765930 7.323035 4.294904 47 H 13.175547 11.236778 4.714744 11.497137 2.454857 48 H 10.460005 10.014332 6.315964 8.904309 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833757 0.0627197 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9416439059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8995266248 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= 0.000000 -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 3117. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3117. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3338 2793. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000654 -0.000003646 -0.000002363 2 9 0.000000433 -0.000002213 -0.000000494 3 9 -0.000000364 0.000002009 0.000000468 4 8 -0.000000355 0.000001977 0.000000555 5 7 0.000000371 -0.000001052 0.000003873 6 7 -0.000000597 -0.000000782 -0.000001362 7 7 -0.000000191 0.000000661 0.000003985 8 7 0.000000322 -0.000000414 0.000005551 9 7 -0.000001511 0.000001546 -0.000000007 10 6 -0.000000184 0.000000312 0.000000069 11 6 0.000000150 -0.000001002 -0.000001749 12 6 -0.000000012 -0.000001302 0.000001377 13 6 -0.000000048 0.000000811 0.000000333 14 6 -0.000000367 0.000001191 -0.000002825 15 6 0.000000878 -0.000000592 -0.000002278 16 6 0.000000151 -0.000000540 -0.000000038 17 6 -0.000000307 0.000002402 0.000000490 18 6 0.000000136 -0.000001526 -0.000002051 19 6 -0.000000007 -0.000000134 -0.000000171 20 6 -0.000000541 0.000002862 0.000000637 21 6 0.000000316 -0.000002407 0.000004380 22 6 0.000000422 -0.000003111 -0.000001742 23 6 -0.000000224 0.000001511 0.000000550 24 6 0.000000076 -0.000000728 -0.000001630 25 6 0.000000138 0.000000782 0.000005139 26 6 0.000000325 -0.000001963 -0.000001923 27 6 -0.000000261 0.000000969 -0.000000638 28 6 0.000000207 -0.000001066 -0.000001581 29 6 -0.000000393 0.000001561 -0.000000701 30 6 -0.000000205 0.000000610 -0.000000988 31 6 0.000001227 0.000001806 -0.000001439 32 1 0.000000198 -0.000001345 -0.000002087 33 1 0.000000324 -0.000001618 0.000001524 34 1 0.000000483 -0.000002444 0.000001152 35 1 -0.000000395 0.000002196 -0.000002757 36 1 -0.000000381 0.000001737 -0.000003029 37 1 -0.000000204 0.000000736 -0.000004429 38 1 -0.000000206 0.000001612 0.000001925 39 1 -0.000000642 0.000003382 0.000000831 40 1 0.000000185 -0.000001160 -0.000000213 41 1 -0.000000714 0.000004212 0.000000942 42 1 0.000000621 -0.000002860 0.000003725 43 1 0.000000723 -0.000004327 -0.000002273 44 1 -0.000000130 0.000001693 0.000006496 45 1 0.000000460 -0.000003000 -0.000002638 46 1 -0.000000323 0.000001575 -0.000000486 47 1 0.000000263 -0.000001777 -0.000002107 48 1 -0.000000497 0.000002855 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006496 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 0.000001339 RMS 0.000000153 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 123 124 125 127 214 DE= 9.14D-11 DEPred=-4.67D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00291 0.00355 0.00501 0.00507 0.00571 Eigenvalues --- 0.00832 0.01020 0.01204 0.01510 0.01512 Eigenvalues --- 0.01725 0.01857 0.01925 0.02083 0.02102 Eigenvalues --- 0.02151 0.02167 0.02180 0.02196 0.02205 Eigenvalues --- 0.02214 0.02223 0.02230 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02481 Eigenvalues --- 0.02517 0.02618 0.02790 0.03683 0.03975 Eigenvalues --- 0.05018 0.05173 0.05322 0.05521 0.05622 Eigenvalues --- 0.05701 0.06004 0.06397 0.06540 0.06953 Eigenvalues --- 0.08183 0.08418 0.08433 0.09333 0.12297 Eigenvalues --- 0.14647 0.15148 0.15511 0.15903 0.15979 Eigenvalues --- 0.15989 0.16001 0.16006 0.16009 0.16013 Eigenvalues --- 0.16042 0.16110 0.16182 0.16479 0.16751 Eigenvalues --- 0.17348 0.19598 0.21623 0.22114 0.22216 Eigenvalues --- 0.22875 0.23161 0.23281 0.24084 0.24097 Eigenvalues --- 0.24646 0.24855 0.24925 0.25019 0.25121 Eigenvalues --- 0.25680 0.25888 0.26399 0.27004 0.27963 Eigenvalues --- 0.28789 0.29558 0.30106 0.31616 0.31887 Eigenvalues --- 0.32724 0.33301 0.33727 0.34509 0.34525 Eigenvalues --- 0.34599 0.34709 0.34885 0.35032 0.35242 Eigenvalues --- 0.35491 0.35494 0.35580 0.35618 0.35674 Eigenvalues --- 0.35758 0.35804 0.36066 0.36077 0.36580 Eigenvalues --- 0.37167 0.40713 0.41741 0.42329 0.42699 Eigenvalues --- 0.42990 0.43752 0.44347 0.46092 0.46662 Eigenvalues --- 0.46778 0.46996 0.47641 0.47885 0.48030 Eigenvalues --- 0.48439 0.49324 0.50086 0.50642 0.52275 Eigenvalues --- 0.52605 0.53740 0.55711 0.56575 0.61423 Eigenvalues --- 0.63957 0.67814 1.33475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.83634601D-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= 2.90681759D-03 Quartic linear search produced a step of -0.86703. Iteration 1 RMS(Cart)= 0.00006288 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 -0.00000 0.00000 -0.00000 2.55541 R4 2.53429 0.00000 -0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 -0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 0.00000 -0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63406 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64436 0.00000 -0.00000 0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 -0.00000 0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 -0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 -0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 -0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91076 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 0.00000 -0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 -0.00000 -0.00000 0.00000 -0.00000 1.96070 A17 1.85604 0.00000 -0.00000 0.00000 0.00000 1.85604 A18 1.92595 0.00000 0.00000 -0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 -0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 -0.00000 0.00000 1.87429 A21 1.93205 0.00000 0.00000 -0.00000 0.00000 1.93205 A22 1.89680 0.00000 -0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 -0.00000 -0.00000 0.00000 0.00000 1.87802 A24 1.90042 -0.00000 -0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 0.00000 -0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 -0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 -0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 -0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 0.00000 1.91847 A33 1.90018 0.00000 -0.00000 0.00000 -0.00000 1.90018 A34 1.89799 0.00000 -0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 0.00000 0.00000 -0.00000 0.00000 1.89217 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 -0.00000 -0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 -0.00000 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A58 2.11087 0.00000 -0.00000 -0.00000 -0.00000 2.11087 A59 2.25125 0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08399 0.00000 0.00000 -0.00000 -0.00000 2.08399 A62 2.13095 -0.00000 -0.00000 0.00000 -0.00000 2.13095 A63 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A64 2.08475 -0.00000 -0.00000 0.00000 0.00000 2.08475 A65 2.07750 0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00264 -0.00000 -0.00000 -0.00000 -0.00000 2.00264 A67 2.12366 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15687 0.00000 0.00000 -0.00000 0.00000 2.15687 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A71 2.07408 0.00000 -0.00000 -0.00000 -0.00000 2.07407 A72 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A73 2.07771 -0.00000 -0.00000 0.00000 -0.00000 2.07771 A74 2.09798 0.00000 -0.00000 -0.00000 -0.00000 2.09798 A75 2.08853 -0.00000 0.00000 -0.00000 0.00000 2.08853 A76 2.09904 0.00000 -0.00000 -0.00000 -0.00000 2.09904 A77 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A78 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09502 -0.00000 -0.00000 0.00000 -0.00000 2.09502 A81 2.09729 -0.00000 -0.00000 -0.00000 -0.00000 2.09729 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09343 0.00000 0.00000 -0.00000 -0.00000 2.09343 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14100 -0.00000 -0.00000 0.00000 0.00000 3.14100 D1 0.00688 0.00000 0.00000 -0.00000 0.00000 0.00688 D2 3.13897 0.00000 0.00001 -0.00001 0.00000 3.13897 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 -2.84308 0.00000 0.00000 0.00001 0.00001 -2.84307 D6 -0.75733 -0.00000 0.00000 0.00001 0.00001 -0.75732 D7 1.35588 -0.00000 0.00000 0.00001 0.00001 1.35589 D8 3.03743 0.00000 0.00000 -0.00001 -0.00000 3.03742 D9 0.00984 0.00000 0.00000 0.00000 0.00000 0.00984 D10 -1.02798 0.00000 -0.00000 -0.00001 -0.00001 -1.02799 D11 1.05835 -0.00000 -0.00000 -0.00001 -0.00001 1.05833 D12 3.12150 -0.00000 -0.00000 -0.00001 -0.00001 3.12149 D13 1.97331 0.00000 -0.00000 -0.00002 -0.00002 1.97329 D14 -2.22355 -0.00000 -0.00000 -0.00002 -0.00002 -2.22357 D15 -0.16040 -0.00000 -0.00000 -0.00002 -0.00002 -0.16042 D16 -0.01601 -0.00000 -0.00000 -0.00000 -0.00000 -0.01601 D17 3.13210 -0.00000 -0.00000 0.00000 0.00000 3.13210 D18 -3.02900 -0.00000 -0.00000 0.00001 0.00000 -3.02900 D19 0.11910 0.00000 -0.00000 0.00001 0.00001 0.11911 D20 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13801 -0.00000 -0.00001 0.00001 -0.00000 -3.13801 D22 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D25 3.13551 -0.00000 -0.00000 -0.00000 -0.00000 3.13551 D26 0.01437 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13407 -0.00000 -0.00000 -0.00000 -0.00000 -3.13407 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 -0.92099 -0.00000 -0.00001 -0.00001 -0.00002 -0.92101 D31 1.25065 0.00000 -0.00001 -0.00001 -0.00002 1.25063 D32 -2.98687 -0.00000 -0.00001 -0.00001 -0.00002 -2.98690 D33 -2.99180 -0.00000 -0.00001 -0.00001 -0.00002 -2.99182 D34 -0.82016 0.00000 -0.00001 -0.00001 -0.00002 -0.82017 D35 1.22551 -0.00000 -0.00001 -0.00001 -0.00002 1.22549 D36 1.17503 -0.00000 -0.00001 -0.00001 -0.00002 1.17501 D37 -2.93651 0.00000 -0.00001 -0.00001 -0.00002 -2.93653 D38 -0.89085 -0.00000 -0.00001 -0.00001 -0.00002 -0.89087 D39 1.23023 -0.00000 -0.00000 -0.00000 -0.00000 1.23022 D40 -0.85392 -0.00000 -0.00000 -0.00000 -0.00000 -0.85392 D41 -2.96111 -0.00000 0.00000 -0.00000 -0.00000 -2.96111 D42 -2.99817 -0.00000 -0.00000 -0.00001 -0.00001 -2.99817 D43 1.20087 -0.00000 -0.00000 -0.00000 -0.00001 1.20087 D44 -0.90632 -0.00000 -0.00000 -0.00000 -0.00000 -0.90632 D45 -0.88798 0.00000 0.00000 -0.00000 -0.00000 -0.88798 D46 -2.97212 0.00000 0.00000 -0.00000 -0.00000 -2.97212 D47 1.20387 0.00000 0.00000 -0.00000 -0.00000 1.20387 D48 -3.07139 0.00000 -0.00000 -0.00001 -0.00001 -3.07140 D49 0.06379 0.00000 -0.00000 -0.00001 -0.00001 0.06378 D50 1.14894 -0.00000 -0.00000 -0.00001 -0.00001 1.14893 D51 -1.99907 -0.00000 -0.00000 -0.00001 -0.00001 -1.99908 D52 -0.96975 0.00000 -0.00000 -0.00001 -0.00001 -0.96976 D53 2.16542 0.00000 -0.00000 -0.00001 -0.00001 2.16541 D54 1.11856 -0.00000 -0.00000 -0.00001 -0.00001 1.11856 D55 -0.98381 -0.00000 -0.00000 -0.00001 -0.00001 -0.98381 D56 -3.07151 -0.00000 -0.00000 -0.00001 -0.00001 -3.07152 D57 -1.07249 0.00000 0.00000 -0.00001 -0.00000 -1.07249 D58 3.10833 0.00000 0.00000 -0.00001 -0.00000 3.10833 D59 1.02063 0.00000 0.00000 -0.00001 -0.00000 1.02062 D60 -3.12412 -0.00000 -0.00000 -0.00001 -0.00001 -3.12413 D61 1.05670 -0.00000 -0.00000 -0.00001 -0.00001 1.05669 D62 -1.03101 -0.00000 -0.00000 -0.00001 -0.00001 -1.03102 D63 1.93004 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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 3.13449 D84 -0.00675 0.00000 0.00000 -0.00000 -0.00000 -0.00675 D85 0.00302 0.00000 0.00000 -0.00000 0.00000 0.00302 D86 -3.12333 0.00000 -0.00000 -0.00000 -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 0.00409 D89 -2.92630 -0.00000 -0.00005 -0.00001 -0.00006 -2.92636 D90 0.21693 -0.00000 -0.00005 -0.00001 -0.00006 0.21687 D91 0.22998 -0.00000 -0.00005 -0.00001 -0.00006 0.22991 D92 -2.90999 -0.00000 -0.00005 -0.00002 -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 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14072 D97 3.13966 -0.00000 -0.00000 0.00000 0.00000 3.13966 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13064 0.00000 0.00000 -0.00000 -0.00000 -3.13064 D102 0.02405 -0.00000 -0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11916 -0.00000 -0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00623 -0.00000 -0.00000 0.00000 0.00000 -0.00623 D107 -0.00720 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 -0.00000 0.00000 0.00000 3.13695 D109 -0.00523 -0.00000 -0.00000 0.00000 -0.00000 -0.00523 D110 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12347 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01142 0.00000 0.00000 0.00000 0.00000 -0.01142 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 3.14001 0.00000 -0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 -0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 -0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 -0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000373 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.623197D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763101 -1.701404 2.596217 2 9 0 -3.549703 -0.999450 1.766626 3 9 0 -6.991864 -0.956899 -1.398898 4 8 0 -0.814830 0.236353 -1.265746 5 7 0 -2.119074 2.019099 0.700601 6 7 0 1.555741 -1.052726 0.249915 7 7 0 -1.848865 2.725722 -0.421685 8 7 0 -3.658674 3.572105 0.623471 9 7 0 8.633019 0.990582 -1.670390 10 6 0 -1.514119 -0.222423 -0.134657 11 6 0 -0.878723 -1.580924 0.288771 12 6 0 -1.367063 0.817494 1.003911 13 6 0 -2.998750 -0.433052 -0.467699 14 6 0 -0.818888 -2.561892 -0.886633 15 6 0 0.489466 -1.408473 0.897819 16 6 0 -3.943047 -0.805920 0.487390 17 6 0 -3.470894 -0.247721 -1.767057 18 6 0 2.658970 -0.984282 1.074908 19 6 0 -5.286148 -0.988228 0.208244 20 6 0 -4.810057 -0.420031 -2.100283 21 6 0 -3.203667 2.529732 1.300467 22 6 0 2.417506 -1.300407 2.383296 23 6 0 -5.695406 -0.787380 -1.100602 24 6 0 3.954008 -0.573950 0.498515 25 6 0 -2.799212 3.644538 -0.422033 26 6 0 5.152199 -0.726453 1.207428 27 6 0 3.990408 -0.017021 -0.785728 28 6 0 6.357608 -0.323698 0.655660 29 6 0 5.190425 0.387236 -1.349056 30 6 0 6.379646 0.236275 -0.627176 31 6 0 7.625829 0.653157 -1.204245 32 1 0 -1.530252 -1.997712 1.061598 33 1 0 -0.312895 1.081562 1.107298 34 1 0 -1.735010 0.429376 1.952537 35 1 0 -0.160205 -2.178862 -1.666827 36 1 0 -1.815014 -2.714657 -1.308642 37 1 0 -0.436354 -3.527122 -0.546780 38 1 0 -1.012604 1.183181 -1.366197 39 1 0 -2.758056 0.032938 -2.532519 40 1 0 -5.983067 -1.274527 0.985426 41 1 0 -5.163962 -0.273729 -3.113438 42 1 0 -3.612998 2.120609 2.212700 43 1 0 3.102409 -1.307211 3.218169 44 1 0 -2.866873 4.390506 -1.200645 45 1 0 5.152728 -1.174069 2.194984 46 1 0 3.064109 0.097032 -1.336047 47 1 0 7.280628 -0.446565 1.210559 48 1 0 5.210072 0.820109 -2.342753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447610 0.000000 3 F 8.755268 4.676626 0.000000 4 O 4.599949 4.266382 6.292641 0.000000 5 N 5.073701 3.506387 6.083465 2.957322 0.000000 6 N 2.560116 5.326237 8.705706 3.094925 4.810768 7 N 5.960667 4.643108 6.400553 2.824646 1.353460 8 N 7.159171 4.713575 5.975953 4.773241 2.188183 9 N 9.348065 12.813743 15.748122 9.486540 11.058342 10 C 3.851077 2.891754 5.669519 1.406714 2.467397 11 C 2.834504 3.107459 6.372450 2.392300 3.829914 12 C 3.663043 2.940567 6.368701 2.407079 1.449611 13 C 5.014761 2.369928 4.133583 2.419606 2.855136 14 C 3.920890 4.115624 6.398754 2.823813 5.019490 15 C 1.745063 4.151748 7.838949 3.014573 4.311801 16 C 5.234203 1.352264 3.588337 3.734376 3.369432 17 C 6.251246 3.613616 3.610499 2.745964 3.613202 18 C 2.534357 6.247105 9.962884 4.363015 5.655980 19 C 6.542511 2.333222 2.343790 4.864661 4.395088 20 C 7.399941 4.108187 2.353817 4.133900 4.586469 21 C 5.942788 3.576614 5.813226 4.189460 1.340496 22 C 1.715573 6.006533 10.146883 5.111275 5.867806 23 C 7.497615 3.587480 1.341089 4.989522 4.889868 24 C 3.981633 7.621997 11.115708 5.148886 6.606593 25 C 7.097817 5.188457 6.301256 4.033032 2.089245 26 C 4.705682 8.724123 12.422734 6.530622 7.788860 27 C 4.968925 8.020782 11.039459 4.835797 6.609140 28 C 6.079666 9.992281 13.521485 7.446430 8.794592 29 C 6.287193 9.381908 12.256319 6.007727 7.764846 30 C 6.759470 10.288307 13.446802 7.222759 8.784628 31 C 8.190513 11.681168 14.707384 8.451168 10.022842 32 H 2.775306 2.360460 6.080012 3.304453 4.075758 33 H 3.334599 3.904132 7.419230 2.568590 2.075250 34 H 3.345909 2.317156 6.386579 3.352810 2.059629 35 H 4.387938 4.966720 6.945254 2.534297 5.202380 36 H 4.787618 3.925348 5.467873 3.116195 5.151501 37 H 3.827580 4.629678 7.092733 3.850182 5.928582 38 H 5.212934 4.584247 6.350793 0.972465 2.488913 39 H 6.458361 4.491678 4.493329 2.328566 3.847882 40 H 6.948932 2.570448 2.608363 5.836198 5.085228 41 H 8.352754 5.191101 2.597613 4.752799 5.392152 42 H 5.822810 3.152420 5.825069 4.845591 2.128041 43 H 2.452462 6.815591 11.105601 6.150841 6.683290 44 H 8.043895 6.190523 6.756448 4.633801 3.130097 45 H 4.439357 8.714716 12.667054 7.041142 8.081374 46 H 4.898133 7.387243 10.111247 3.882076 5.891321 47 H 6.780327 10.858681 14.518049 8.493227 9.731082 48 H 7.108235 9.845377 12.366724 6.148183 8.025955 6 7 8 9 10 6 N 0.000000 7 N 5.130210 0.000000 8 N 6.979880 2.254800 0.000000 9 N 7.612525 10.697657 12.767606 0.000000 10 C 3.203333 2.980939 4.424061 10.334131 0.000000 11 C 2.491409 4.471367 5.864628 10.046103 1.558379 12 C 3.550917 2.430183 3.603346 10.352945 1.548996 13 C 4.652135 3.361875 4.203264 11.780121 1.536037 14 C 3.034500 5.407023 6.926090 10.127827 2.553807 15 C 1.297412 4.929549 6.487564 8.869533 2.546973 16 C 5.509445 4.205295 4.389361 12.885685 2.574316 17 C 5.475698 3.644498 4.510095 12.167475 2.548399 18 C 1.379280 6.026981 7.802377 6.864838 4.411139 19 C 6.842320 5.099524 4.859807 14.184081 3.864225 20 C 6.815212 4.634879 4.968065 13.523717 3.842647 21 C 6.048936 2.199934 1.323593 12.300492 3.533908 22 C 2.314152 6.502273 7.984881 7.766183 4.791640 23 C 7.380613 5.253446 5.111342 14.449552 4.328439 24 C 2.458194 6.738542 8.669390 5.389345 5.515877 25 C 6.440607 1.321886 1.355359 11.802448 4.085026 26 C 3.736013 7.974109 9.820901 4.831786 6.818727 27 C 2.841276 6.461600 8.565987 4.832362 5.546703 28 C 4.873811 8.820761 10.747289 3.509321 7.911949 29 C 4.223876 7.475302 9.609412 3.509805 6.840860 30 C 5.069603 8.599300 10.651748 2.595181 7.922405 31 C 6.470749 9.730250 11.798340 1.159990 9.243880 32 H 3.327939 4.961096 5.978712 10.940097 2.140780 33 H 2.963459 2.720341 4.198944 9.367667 2.164664 34 H 3.990563 3.305011 3.917097 10.997117 2.197729 35 H 2.808300 5.334500 7.110441 9.346987 2.829891 36 H 4.068551 5.512310 6.830485 11.091485 2.771283 37 H 3.275027 6.411622 7.883645 10.194394 3.500351 38 H 3.769283 1.992703 4.082575 9.652340 1.934924 39 H 5.246852 3.540245 4.826706 11.463723 2.713361 40 H 7.577849 5.922295 5.387361 15.027110 4.725781 41 H 7.554693 5.218439 5.569634 13.929736 4.711382 42 H 6.374829 3.227741 2.152807 12.896522 3.924943 43 H 3.356706 7.350388 8.732264 7.730815 5.807800 44 H 7.161872 2.101101 2.150378 12.001152 4.923961 45 H 4.091006 8.430755 10.130973 5.633760 7.125988 46 H 2.472326 5.646537 7.817394 5.650042 4.744003 47 H 5.836489 9.801799 11.668878 3.492022 8.899856 48 H 4.856293 7.559792 9.748160 3.492520 7.153832 11 12 13 14 15 11 C 0.000000 12 C 2.549963 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910870 3.075592 0.000000 15 C 1.507521 2.900497 3.870883 2.495282 0.000000 16 C 3.167043 3.088359 1.393887 3.838196 4.492070 17 C 3.566961 3.638551 1.394847 3.628178 4.912571 18 C 3.672774 4.411391 5.890101 4.293250 2.217667 19 C 4.447827 4.387818 2.448940 4.861233 5.831795 20 C 4.744537 4.798093 2.438510 4.689343 6.168514 21 C 4.829740 2.528403 3.456369 6.032845 5.413946 22 C 3.915464 4.550953 6.181934 4.770538 2.436321 23 C 5.075481 5.073377 2.792502 5.193757 6.529325 24 C 4.940980 5.523164 7.020988 5.352672 3.585935 25 C 5.612395 3.475132 4.082724 6.531257 6.171736 26 C 6.160039 6.702683 8.326470 6.588460 4.722509 27 C 5.225780 5.709791 7.008749 5.442048 4.126387 28 C 7.353891 7.816273 9.424188 7.674000 5.972476 29 C 6.587161 6.980130 8.277213 6.709921 5.511083 30 C 7.538242 7.937868 9.403603 7.727610 6.302779 31 C 8.918948 9.261483 10.705328 9.041608 7.719888 32 H 1.093373 2.820522 2.635033 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184083 2.624489 34 H 2.746389 1.088997 2.863278 4.224672 3.072200 35 H 2.167524 4.191359 3.541624 1.090540 2.755535 36 H 2.171110 4.245545 2.704467 1.092564 3.447494 37 H 2.163683 4.706012 4.018134 1.092475 2.726294 38 H 3.224456 2.424207 2.713722 3.780619 3.754817 39 H 3.754480 3.880300 2.130390 3.633519 4.938753 40 H 5.160769 5.067977 3.424295 5.641867 6.474512 41 H 5.625572 5.706117 3.422494 5.392033 7.024178 42 H 4.987897 2.864177 3.752735 6.272060 5.568981 43 H 4.950324 5.421576 7.181498 5.813793 3.495962 44 H 6.467540 4.458241 4.880708 7.254563 7.021162 45 H 6.338579 6.920451 8.607298 6.861677 4.845988 46 H 4.582739 5.062583 6.147624 4.727528 3.726324 47 H 8.289239 8.742031 10.415486 8.629889 6.866073 48 H 7.054311 7.379625 8.512991 7.064459 6.144266 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630507 6.796655 0.000000 19 C 1.383864 2.783039 7.992248 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512029 4.146728 6.838836 4.231515 4.779821 22 C 6.655495 7.280579 1.367523 8.010905 8.550743 23 C 2.364916 2.384082 8.635231 1.385969 1.384973 24 C 7.900470 7.769712 1.475712 9.253992 9.142553 25 C 4.684227 4.172520 7.311536 5.295717 4.835364 26 C 9.124049 9.134248 2.510025 10.489327 10.501494 27 C 8.073593 7.529094 2.484006 9.380070 8.907225 28 C 10.313309 10.122982 3.780484 11.671282 11.503096 29 C 9.392362 8.694616 3.763632 10.680621 10.061096 30 C 10.434866 9.928077 4.269693 11.759595 11.305318 31 C 11.782591 11.147449 5.704861 13.092304 12.514227 32 H 2.751666 3.850955 4.310081 3.981711 4.821171 33 H 4.138222 4.472345 3.619494 5.461280 5.724319 34 H 2.923703 4.160184 4.698481 4.202706 5.157786 35 H 4.564594 3.834060 4.109973 5.586483 4.990240 36 H 3.376023 3.006303 5.356496 4.162964 3.855163 37 H 4.557559 4.631629 4.321683 5.525988 5.585397 38 H 3.997475 2.872518 4.912977 5.045499 4.186863 39 H 3.350781 1.082977 6.587294 3.865981 2.145394 40 H 2.151584 3.865424 8.647373 1.082440 3.409944 41 H 3.839248 2.163307 8.901988 3.399854 1.083114 42 H 3.413239 4.633319 7.090310 4.059821 5.146807 43 H 7.572774 8.317650 2.212349 8.917919 9.574974 44 H 5.568703 4.711562 8.037502 6.063715 5.265603 45 H 9.261994 9.535342 2.740331 10.627879 10.875429 46 H 7.296608 6.558269 2.673216 8.560924 7.928045 47 H 11.252689 11.158000 4.654811 12.618316 12.535830 48 H 9.717679 8.765322 4.630805 10.952091 10.099491 21 22 23 24 25 21 C 0.000000 22 C 6.887675 0.000000 23 C 4.793446 8.844212 0.000000 24 C 7.842722 2.537909 9.783350 0.000000 25 C 2.091263 7.715990 5.337630 8.015549 0.000000 26 C 8.968383 3.031606 11.090593 1.400527 9.218766 27 C 7.911566 3.763484 9.721502 1.400276 7.722579 28 C 9.998790 4.411699 12.189118 2.421695 10.037712 29 C 9.059307 4.946480 10.951839 2.422008 8.677769 30 C 10.040699 5.207964 12.127608 2.794166 9.793353 31 C 11.272671 6.619176 13.399299 4.229356 10.873900 32 H 4.832714 4.221127 4.846496 5.693968 5.970461 33 H 3.238993 3.841489 6.110581 4.617120 3.884517 34 H 2.644550 4.518971 5.146542 5.956994 4.136227 35 H 6.343370 4.880550 5.735441 4.918455 6.513513 36 H 6.019919 5.791782 4.337640 6.413273 6.495697 37 H 6.910559 4.657051 5.955715 5.393436 7.551912 38 H 3.704734 5.656197 5.087464 5.588550 3.184602 39 H 4.596121 7.261508 3.369174 7.389675 4.183240 40 H 4.721938 8.516123 2.161383 9.973633 6.026199 41 H 5.584327 9.420553 2.144243 9.811917 5.309286 42 H 1.080325 6.935376 4.875530 8.213323 3.150623 43 H 7.626684 1.079884 9.814457 2.942688 8.520564 44 H 3.135518 8.553116 5.900941 8.605660 1.080409 45 H 9.184097 2.744606 11.344269 2.162193 9.659249 46 H 7.221790 4.025474 8.807197 2.146568 6.913664 47 H 10.898939 5.074871 13.184654 3.404355 11.000257 48 H 9.326675 5.884773 11.093080 3.404981 8.707192 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803860 6.149263 8.073750 7.527731 8.391016 33 H 5.757273 4.827924 6.831861 6.066489 6.965128 34 H 7.023160 6.362215 8.230399 7.672284 8.517033 35 H 6.212283 4.762088 7.163620 5.942649 7.048646 36 H 7.669786 6.422897 8.738816 7.661563 8.736409 37 H 6.492528 5.654567 7.606951 6.901195 7.786365 38 H 6.948024 5.177602 7.789647 6.253910 7.489201 39 H 8.782711 6.971051 9.663695 8.043909 9.336449 40 H 11.150956 10.207278 12.381643 11.535085 12.558650 41 H 11.193660 9.449160 12.122507 10.524412 11.819327 42 H 9.270654 8.448185 10.383255 9.653546 10.557866 43 H 2.929504 4.299340 4.257941 5.300047 5.282926 44 H 9.812625 8.162154 10.524288 8.998236 10.153059 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797703 0.000000 33 H 8.279499 3.311492 0.000000 34 H 9.881329 2.593541 1.778255 0.000000 35 H 8.297990 3.058455 4.283625 4.731037 0.000000 36 H 10.024101 2.492617 4.743881 4.530633 1.775885 37 H 9.105262 2.474387 4.898080 4.856642 1.774421 38 H 8.656193 4.034877 2.572566 3.479093 3.481421 39 H 10.486852 4.306823 4.508513 4.617306 3.519988 40 H 13.918071 4.511802 6.141406 4.678095 6.462042 41 H 12.964679 5.797146 6.571475 6.157611 5.546152 42 H 11.838081 4.756410 3.632109 2.540629 6.742252 43 H 6.622848 5.156465 4.671864 5.293220 5.938653 44 H 11.138429 6.907505 4.774779 5.187892 7.120391 45 H 4.583638 6.828263 6.011985 7.076069 6.644580 46 H 4.597384 5.589705 4.282918 5.827245 3.960468 47 H 2.675786 8.947617 7.746446 9.088429 8.163712 48 H 2.675809 8.059882 6.517236 8.175351 6.187938 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979989 4.815648 0.000000 39 H 3.152218 4.691214 2.393736 0.000000 40 H 4.970854 6.179633 6.022953 4.948343 0.000000 41 H 4.520052 6.286699 4.733837 2.493972 4.298048 42 H 6.245990 7.042916 4.522093 5.254179 4.318609 43 H 6.830371 5.623672 6.644681 8.319342 9.355858 44 H 7.183412 8.308056 3.708457 4.557865 6.825113 45 H 7.949732 6.655221 7.499996 9.294442 11.201743 46 H 5.631357 5.100066 4.219030 5.944179 9.440435 47 H 9.706767 8.492932 8.835917 10.724539 13.291419 48 H 7.931948 7.348882 6.309293 8.009165 11.863838 41 42 43 44 45 41 H 0.000000 42 H 6.042027 0.000000 43 H 10.463757 7.606419 0.000000 44 H 5.539899 4.166540 9.360674 0.000000 45 H 11.637184 9.364463 2.295309 10.334834 0.000000 46 H 8.426015 7.827658 4.765946 7.323169 4.294904 47 H 13.175532 11.236804 4.714735 11.497084 2.454855 48 H 10.459973 10.014491 6.315979 8.904448 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833759 0.0627194 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9409034185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8987861423 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.000002 -0.000000 -0.000005 Rot= 1.000000 0.000011 0.000003 -0.000005 Ang= 0.00 deg. B after Tr= 0.000000 -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 3.77D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2408 1628. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3121 594. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000529 -0.000003520 -0.000002318 2 9 0.000000372 -0.000002256 -0.000000443 3 9 -0.000000307 0.000002006 0.000000468 4 8 -0.000000339 0.000001619 0.000000565 5 7 0.000000137 -0.000000923 0.000003305 6 7 -0.000000015 -0.000000353 -0.000001547 7 7 -0.000000002 0.000000527 0.000003966 8 7 0.000000335 -0.000000835 0.000005690 9 7 -0.000000368 0.000001920 -0.000000538 10 6 -0.000000015 0.000000109 0.000000122 11 6 0.000000006 -0.000000340 -0.000001729 12 6 0.000000329 -0.000001340 0.000001541 13 6 -0.000000093 0.000000715 0.000000195 14 6 -0.000000245 0.000001123 -0.000003061 15 6 0.000000230 -0.000001307 -0.000001896 16 6 0.000000083 -0.000000548 0.000000068 17 6 -0.000000349 0.000002355 0.000000629 18 6 0.000000200 -0.000001622 -0.000001888 19 6 0.000000093 -0.000000157 0.000000066 20 6 -0.000000497 0.000002863 0.000000676 21 6 0.000000306 -0.000001574 0.000004195 22 6 0.000000481 -0.000003114 -0.000002049 23 6 -0.000000323 0.000001564 0.000000309 24 6 0.000000142 -0.000000764 -0.000001516 25 6 -0.000000021 0.000000618 0.000005634 26 6 0.000000288 -0.000001861 -0.000002075 27 6 -0.000000185 0.000001010 -0.000000785 28 6 0.000000111 -0.000001089 -0.000001619 29 6 -0.000000378 0.000001575 -0.000000601 30 6 -0.000000234 0.000000587 -0.000001003 31 6 -0.000000047 0.000001397 -0.000000861 32 1 0.000000160 -0.000001335 -0.000002188 33 1 0.000000339 -0.000001500 0.000001644 34 1 0.000000437 -0.000002538 0.000001075 35 1 -0.000000434 0.000002168 -0.000002699 36 1 -0.000000372 0.000001741 -0.000003022 37 1 -0.000000211 0.000000707 -0.000004420 38 1 -0.000000285 0.000001829 0.000001842 39 1 -0.000000532 0.000003377 0.000000788 40 1 0.000000181 -0.000001157 -0.000000196 41 1 -0.000000713 0.000004197 0.000000939 42 1 0.000000599 -0.000002823 0.000003709 43 1 0.000000716 -0.000004314 -0.000002281 44 1 -0.000000125 0.000001613 0.000006535 45 1 0.000000486 -0.000003061 -0.000002624 46 1 -0.000000282 0.000001622 -0.000000453 47 1 0.000000294 -0.000001826 -0.000002148 48 1 -0.000000484 0.000002916 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006535 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000043 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 123 124 125 127 215 DE= -1.77D-11 DEPred=-1.62D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00282 0.00346 0.00498 0.00506 0.00569 Eigenvalues --- 0.00833 0.01020 0.01205 0.01508 0.01512 Eigenvalues --- 0.01724 0.01857 0.01925 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02206 Eigenvalues --- 0.02213 0.02221 0.02230 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02480 Eigenvalues --- 0.02516 0.02624 0.02796 0.03682 0.03979 Eigenvalues --- 0.05024 0.05176 0.05313 0.05521 0.05622 Eigenvalues --- 0.05701 0.06006 0.06402 0.06540 0.06959 Eigenvalues --- 0.08187 0.08433 0.08438 0.09334 0.12301 Eigenvalues --- 0.14647 0.15148 0.15515 0.15903 0.15978 Eigenvalues --- 0.15989 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16111 0.16180 0.16482 0.16731 Eigenvalues --- 0.17341 0.19601 0.21571 0.22104 0.22216 Eigenvalues --- 0.22876 0.23161 0.23281 0.24082 0.24094 Eigenvalues --- 0.24651 0.24860 0.24937 0.25019 0.25104 Eigenvalues --- 0.25662 0.25889 0.26399 0.27001 0.27976 Eigenvalues --- 0.28791 0.29561 0.30118 0.31618 0.31899 Eigenvalues --- 0.32724 0.33304 0.33731 0.34509 0.34525 Eigenvalues --- 0.34599 0.34710 0.34885 0.35029 0.35245 Eigenvalues --- 0.35491 0.35495 0.35580 0.35618 0.35674 Eigenvalues --- 0.35758 0.35805 0.36066 0.36077 0.36591 Eigenvalues --- 0.37157 0.40711 0.41750 0.42343 0.42704 Eigenvalues --- 0.42997 0.43749 0.44344 0.46092 0.46665 Eigenvalues --- 0.46769 0.46991 0.47644 0.47884 0.48031 Eigenvalues --- 0.48431 0.49320 0.50083 0.50623 0.52272 Eigenvalues --- 0.52600 0.53736 0.55719 0.56572 0.61408 Eigenvalues --- 0.63948 0.67500 1.33344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.63744138D-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= 2.82106587D-03 Quartic linear search produced a step of -0.32398. Iteration 1 RMS(Cart)= 0.00002444 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 3.29769 -0.00000 -0.00000 0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 -0.00000 0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 -0.00000 0.00000 1.83769 R7 2.55767 0.00000 -0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 0.00000 2.45175 R11 2.60646 0.00000 -0.00000 0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 -0.00000 0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 -0.00000 0.00000 -0.00000 2.94491 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 2.89532 R20 2.84880 -0.00000 -0.00000 0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 -0.00000 0.00000 -0.00000 2.05791 R24 2.63406 0.00000 0.00000 -0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 -0.00000 -0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 0.00000 -0.00000 0.00000 -0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 -0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 -0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 -0.00000 0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 0.00000 -0.00000 0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 -0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 -0.00000 0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 -0.00000 0.00000 -0.00000 1.79218 A8 1.79123 0.00000 -0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 -0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 0.00000 -0.00000 0.00000 -0.00000 1.91077 A14 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A17 1.85604 0.00000 -0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 -0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 -0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 -0.00000 0.00000 -0.00000 1.87429 A21 1.93205 0.00000 -0.00000 0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 -0.00000 -0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 -0.00000 0.00000 -0.00000 1.94867 A26 1.90709 0.00000 0.00000 -0.00000 0.00000 1.90709 A27 2.14468 0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 -0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 -0.00000 -0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 0.00000 -0.00000 0.00000 -0.00000 1.91847 A33 1.90018 0.00000 0.00000 -0.00000 0.00000 1.90018 A34 1.89799 0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 0.00000 -0.00000 0.00000 0.00000 1.89217 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 0.00000 -0.00000 0.00000 0.00000 2.18401 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 -0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06015 -0.00000 -0.00000 -0.00000 -0.00000 2.06015 A44 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A45 2.00376 -0.00000 0.00000 -0.00000 0.00000 2.00376 A46 2.07385 0.00000 0.00000 0.00000 0.00000 2.07385 A47 2.20548 -0.00000 -0.00000 -0.00000 -0.00000 2.20548 A48 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 A49 2.11168 0.00000 -0.00000 0.00000 0.00000 2.11168 A50 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A51 2.06630 -0.00000 -0.00000 0.00000 -0.00000 2.06630 A52 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A53 2.09686 -0.00000 -0.00000 -0.00000 -0.00000 2.09686 A54 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A55 2.14144 0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21416 0.00000 -0.00000 0.00000 0.00000 2.21416 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 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-3.13985 D119 3.13379 -0.00000 -0.00000 0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 -0.00000 0.00000 -0.00000 -0.00495 D121 0.00321 0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 -0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 -0.00000 -0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 -0.00000 -0.00000 0.00000 0.00000 -0.00165 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 0.000024 0.000004 NO Predicted change in Energy=-1.454468D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701427 2.596211 2 9 0 -3.549696 -0.999427 1.766634 3 9 0 -6.991874 -0.956884 -1.398872 4 8 0 -0.814833 0.236331 -1.265764 5 7 0 -2.119053 2.019096 0.700583 6 7 0 1.555736 -1.052734 0.249913 7 7 0 -1.848854 2.725707 -0.421712 8 7 0 -3.658639 3.572115 0.623464 9 7 0 8.633006 0.990626 -1.670366 10 6 0 -1.514117 -0.222434 -0.134667 11 6 0 -0.878727 -1.580937 0.288764 12 6 0 -1.367046 0.817488 1.003894 13 6 0 -2.998751 -0.433056 -0.467699 14 6 0 -0.818896 -2.561909 -0.886636 15 6 0 0.489462 -1.408489 0.897813 16 6 0 -3.943046 -0.805907 0.487399 17 6 0 -3.470900 -0.247735 -1.767056 18 6 0 2.658964 -0.984291 1.074908 19 6 0 -5.286149 -0.988209 0.208261 20 6 0 -4.810066 -0.420040 -2.100274 21 6 0 -3.203633 2.529743 1.300461 22 6 0 2.417500 -1.300423 2.383294 23 6 0 -5.695413 -0.787371 -1.100585 24 6 0 3.954001 -0.573949 0.498518 25 6 0 -2.799191 3.644533 -0.422052 26 6 0 5.152194 -0.726472 1.207424 27 6 0 3.990397 -0.016990 -0.785711 28 6 0 6.357601 -0.323705 0.655661 29 6 0 5.190412 0.387278 -1.349034 30 6 0 6.379636 0.236299 -0.627163 31 6 0 7.625818 0.653192 -1.204226 32 1 0 -1.530259 -1.997719 1.061593 33 1 0 -0.312875 1.081550 1.107272 34 1 0 -1.734989 0.429377 1.952525 35 1 0 -0.160210 -2.178884 -1.666830 36 1 0 -1.815022 -2.714669 -1.308646 37 1 0 -0.436367 -3.527140 -0.546780 38 1 0 -1.012605 1.183158 -1.366222 39 1 0 -2.758064 0.032910 -2.532524 40 1 0 -5.983067 -1.274494 0.985450 41 1 0 -5.163975 -0.273745 -3.113428 42 1 0 -3.612955 2.120630 2.212703 43 1 0 3.102402 -1.307227 3.218167 44 1 0 -2.866857 4.390496 -1.200669 45 1 0 5.152725 -1.174111 2.194968 46 1 0 3.064096 0.097077 -1.336024 47 1 0 7.280624 -0.446586 1.210553 48 1 0 5.210057 0.820174 -2.342722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755261 4.676626 0.000000 4 O 4.599959 4.266382 6.292639 0.000000 5 N 5.073705 3.506378 6.083465 2.957324 0.000000 6 N 2.560116 5.326229 8.705706 3.094926 4.810750 7 N 5.960676 4.643097 6.400545 2.824645 1.353460 8 N 7.159171 4.713566 5.975962 4.773246 2.188183 9 N 9.348065 12.813724 15.748123 9.486534 11.058297 10 C 3.851080 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107463 6.372450 2.392301 3.829913 12 C 3.663047 2.940563 6.368702 2.407079 1.449611 13 C 5.014759 2.369928 4.133582 2.419605 2.855135 14 C 3.920887 4.115636 6.398761 2.823809 5.019490 15 C 1.745062 4.151744 7.838947 3.014579 4.311796 16 C 5.234197 1.352264 3.588337 3.734375 3.369427 17 C 6.251244 3.613616 3.610499 2.745962 3.613206 18 C 2.534357 6.247093 9.962881 4.363018 5.655961 19 C 6.542504 2.333222 2.343790 4.864660 4.395084 20 C 7.399936 4.108187 2.353817 4.133898 4.586473 21 C 5.942786 3.576607 5.813237 4.189465 1.340495 22 C 1.715573 6.006521 10.146877 5.111283 5.867796 23 C 7.497609 3.587481 1.341089 4.989520 4.889868 24 C 3.981632 7.621983 11.115705 5.148886 6.606564 25 C 7.097823 5.188446 6.301253 4.033035 2.089245 26 C 4.705683 8.724111 12.422731 6.530625 7.788842 27 C 4.968923 8.020764 11.039458 4.835789 6.609092 28 C 6.079666 9.992267 13.521483 7.446430 8.794566 29 C 6.287192 9.381889 12.256319 6.007719 7.764795 30 C 6.759470 10.288290 13.446802 7.222755 8.784587 31 C 8.190513 11.681150 14.707384 8.451163 10.022799 32 H 2.775305 2.360465 6.080005 3.304452 4.075758 33 H 3.334609 3.904130 7.419231 2.568591 2.075250 34 H 3.345906 2.317152 6.386580 3.352811 2.059628 35 H 4.387935 4.966730 6.945266 2.534294 5.202378 36 H 4.787616 3.925366 5.467883 3.116186 5.151501 37 H 3.827575 4.629690 7.092739 3.850180 5.928581 38 H 5.212948 4.584245 6.350788 0.972465 2.488915 39 H 6.458361 4.491678 4.493329 2.328563 3.847889 40 H 6.948923 2.570449 2.608363 5.836197 5.085223 41 H 8.352750 5.191101 2.597613 4.752797 5.392157 42 H 5.822802 3.152418 5.825088 4.845597 2.128041 43 H 2.452463 6.815577 11.105592 6.150849 6.683280 44 H 8.043903 6.190511 6.756442 4.633803 3.130097 45 H 4.439358 8.714707 12.667050 7.041148 8.081368 46 H 4.898132 7.387222 10.111246 3.882063 5.891261 47 H 6.780328 10.858669 14.518047 8.493229 9.731063 48 H 7.108234 9.845356 12.366726 6.148171 8.025894 6 7 8 9 10 6 N 0.000000 7 N 5.130198 0.000000 8 N 6.979863 2.254800 0.000000 9 N 7.612526 10.697618 12.767549 0.000000 10 C 3.203326 2.980937 4.424064 10.334118 0.000000 11 C 2.491409 4.471365 5.864630 10.046104 1.558379 12 C 3.550897 2.430184 3.603346 10.352907 1.548996 13 C 4.652131 3.361869 4.203270 11.780113 1.536037 14 C 3.034506 5.407019 6.926095 10.127842 2.553807 15 C 1.297412 4.929548 6.487560 8.869533 2.546973 16 C 5.509440 4.205285 4.389360 12.885673 2.574316 17 C 5.475697 3.644496 4.510110 12.167475 2.548398 18 C 1.379280 6.026971 7.802355 6.864838 4.411134 19 C 6.842316 5.099514 4.859808 14.184073 3.864225 20 C 6.815212 4.634875 4.968081 13.523719 3.842647 21 C 6.048916 2.199934 1.323592 12.300436 3.533912 22 C 2.314152 6.502273 7.984867 7.766182 4.791639 23 C 7.380611 5.253438 5.111351 14.449551 4.328439 24 C 2.458194 6.738522 8.669357 5.389345 5.515869 25 C 6.440594 1.321886 1.355359 11.802400 4.085026 26 C 3.736012 7.974101 9.820878 4.831786 6.818722 27 C 2.841278 6.461558 8.565933 4.832362 5.546688 28 C 4.873810 8.820745 10.747257 3.509321 7.911942 29 C 4.223877 7.475256 9.609353 3.509806 6.840845 30 C 5.069603 8.599267 10.651700 2.595181 7.922394 31 C 6.470750 9.730213 11.798286 1.159990 9.243868 32 H 3.327940 4.961094 5.978714 10.940099 2.140779 33 H 2.963434 2.720344 4.198943 9.367622 2.164664 34 H 3.990540 3.305011 3.917096 10.997076 2.197729 35 H 2.808307 5.334496 7.110446 9.347002 2.829891 36 H 4.068556 5.512304 6.830493 11.091499 2.771282 37 H 3.275038 6.411619 7.883649 10.194419 3.500351 38 H 3.769281 1.992704 4.082580 9.652325 1.934924 39 H 5.246852 3.540247 4.826724 11.463726 2.713360 40 H 7.577845 5.922283 5.387358 15.027100 4.725781 41 H 7.554695 5.218437 5.569654 13.929744 4.711382 42 H 6.374806 3.227741 2.152807 12.896461 3.924948 43 H 3.356706 7.350388 8.732247 7.730813 5.807798 44 H 7.161862 2.101101 2.150378 12.001108 4.923960 45 H 4.091003 8.430760 10.130964 5.633760 7.125986 46 H 2.472330 5.646480 7.817330 5.650042 4.743984 47 H 5.836488 9.801790 11.668852 3.492021 8.899850 48 H 4.856295 7.559733 9.748088 3.492520 7.153814 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900491 3.870882 2.495283 0.000000 16 C 3.167045 3.088358 1.393887 3.838207 4.492067 17 C 3.566957 3.638553 1.394847 3.628177 4.912570 18 C 3.672774 4.411372 5.890097 4.293255 2.217667 19 C 4.447828 4.387817 2.448940 4.861243 5.831792 20 C 4.744534 4.798095 2.438510 4.689345 6.168513 21 C 4.829741 2.528403 3.456377 6.032850 5.413940 22 C 3.915464 4.550942 6.181930 4.770540 2.436321 23 C 5.075480 5.073378 2.792502 5.193763 6.529323 24 C 4.940980 5.523137 7.020982 5.352680 3.585935 25 C 5.612395 3.475132 4.082724 6.531257 6.171735 26 C 6.160037 6.702665 8.326466 6.588462 4.722508 27 C 5.225782 5.709749 7.008740 5.442067 4.126388 28 C 7.353890 7.816250 9.424183 7.674004 5.972475 29 C 6.587162 6.980087 8.277204 6.709940 5.511084 30 C 7.538242 7.937833 9.403595 7.727622 6.302779 31 C 8.918949 9.261446 10.705320 9.041622 7.719889 32 H 1.093373 2.820524 2.635028 2.149406 2.110281 33 H 2.842354 1.091646 3.462440 4.184079 2.624483 34 H 2.746387 1.088997 2.863279 4.224672 3.072190 35 H 2.167523 4.191355 3.541631 1.090540 2.755536 36 H 2.171110 4.245545 2.704472 1.092564 3.447494 37 H 2.163682 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424209 2.713719 3.780616 3.754823 39 H 3.754475 3.880302 2.130390 3.633512 4.938752 40 H 5.160771 5.067976 3.424295 5.641880 6.474508 41 H 5.625568 5.706120 3.422494 5.392032 7.024177 42 H 4.987899 2.864176 3.752747 6.272068 5.568971 43 H 4.950324 5.421566 7.181494 5.813795 3.495962 44 H 6.467540 4.458241 4.880706 7.254563 7.021163 45 H 6.338576 6.920444 8.607295 6.861671 4.845985 46 H 4.582742 5.062532 6.147613 4.727555 3.726326 47 H 8.289238 8.742013 10.415482 8.629891 6.866072 48 H 7.054314 7.379575 8.512980 7.064484 6.144268 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630499 6.796654 0.000000 19 C 1.383863 2.783039 7.992241 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512031 4.146743 6.838812 4.231519 4.779837 22 C 6.655487 7.280578 1.367523 8.010896 8.550740 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900461 7.769711 1.475712 9.253985 9.142553 25 C 4.684220 4.172527 7.311522 5.295710 4.835369 26 C 9.124042 9.134247 2.510025 10.489320 10.501494 27 C 8.073582 7.529093 2.484006 9.380062 8.907226 28 C 10.313300 10.122982 3.780484 11.671275 11.503097 29 C 9.392350 8.694615 3.763632 10.680612 10.061098 30 C 10.434855 9.928077 4.269693 11.759587 11.305320 31 C 11.782580 11.147449 5.704861 13.092296 12.514229 32 H 2.751664 3.850947 4.310081 3.981708 4.821163 33 H 4.138221 4.472346 3.619472 5.461279 5.724320 34 H 2.923702 4.160186 4.698457 4.202706 5.157788 35 H 4.564605 3.834065 4.109978 5.586495 4.990247 36 H 3.376038 3.006299 5.356500 4.162979 3.855163 37 H 4.557568 4.631626 4.321692 5.525997 5.585397 38 H 3.997471 2.872515 4.912979 5.045494 4.186859 39 H 3.350781 1.082977 6.587295 3.865981 2.145394 40 H 2.151584 3.865424 8.647365 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413247 4.633338 7.090280 4.059833 5.146829 43 H 7.572764 8.317648 2.212348 8.917909 9.574970 44 H 5.568694 4.711565 8.037492 6.063705 5.265605 45 H 9.261988 9.535341 2.740331 10.627872 10.875428 46 H 7.296594 6.558266 2.673216 8.560915 7.928046 47 H 11.252681 11.158000 4.654811 12.618309 12.535831 48 H 9.717665 8.765320 4.630805 10.952082 10.099494 21 22 23 24 25 21 C 0.000000 22 C 6.887658 0.000000 23 C 4.793457 8.844206 0.000000 24 C 7.842687 2.537908 9.783347 0.000000 25 C 2.091263 7.715984 5.337628 8.015525 0.000000 26 C 8.968357 3.031607 11.090590 1.400527 9.218753 27 C 7.911513 3.763482 9.721499 1.400276 7.722533 28 C 9.998756 4.411699 12.189115 2.421695 10.037690 29 C 9.059248 4.946479 10.951836 2.422008 8.677717 30 C 10.040650 5.207963 12.127606 2.794165 9.793314 31 C 11.272618 6.619176 13.399297 4.229356 10.873856 32 H 4.832716 4.221127 4.846490 5.693969 5.970460 33 H 3.238991 3.841481 6.110582 4.617087 3.884518 34 H 2.644549 4.518953 5.146543 5.956963 4.136226 35 H 6.343375 4.880552 5.735453 4.918463 6.513515 36 H 6.019928 5.791784 4.337649 6.413280 6.495697 37 H 6.910563 4.657055 5.955720 5.393451 7.551912 38 H 3.704739 5.656205 5.087459 5.588547 3.184605 39 H 4.596138 7.261509 3.369174 7.389676 4.183252 40 H 4.721939 8.516112 2.161383 9.973625 6.026189 41 H 5.584345 9.420552 2.144243 9.811920 5.309295 42 H 1.080325 6.935350 4.875549 8.213282 3.150623 43 H 7.626664 1.079884 9.814449 2.942687 8.520559 44 H 3.135518 8.553114 5.900936 8.605641 1.080409 45 H 9.184084 2.744609 11.344265 2.162193 9.659250 46 H 7.221727 4.025471 8.807194 2.146568 6.913604 47 H 10.898911 5.074873 13.184651 3.404355 11.000242 48 H 9.326606 5.884771 11.093078 3.404982 8.707126 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803860 6.149265 8.073750 7.527732 8.391016 33 H 5.757252 4.827870 6.831834 6.066435 6.965085 34 H 7.023137 6.362172 8.230371 7.672239 8.516995 35 H 6.212284 4.762110 7.163624 5.942671 7.048659 36 H 7.669787 6.422914 8.738821 7.661581 8.736421 37 H 6.492533 5.654598 7.606961 6.901226 7.786387 38 H 6.948027 5.177584 7.789646 6.253890 7.489190 39 H 8.782713 6.971052 9.663698 8.043911 9.336451 40 H 11.150948 10.207268 12.381633 11.535074 12.558639 41 H 11.193662 9.449165 12.122510 10.524419 11.819332 42 H 9.270621 8.448128 10.383214 9.653484 10.557812 43 H 2.929507 4.299336 4.257943 5.300044 5.282924 44 H 9.812616 8.162111 10.524271 8.998186 10.153023 45 H 1.084263 3.402115 2.131756 3.872894 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279454 3.311496 0.000000 34 H 9.881290 2.593544 1.778255 0.000000 35 H 8.298005 3.058455 4.283617 4.731034 0.000000 36 H 10.024114 2.492617 4.743878 4.530636 1.775885 37 H 9.105286 2.474387 4.898077 4.856641 1.774421 38 H 8.656180 4.034877 2.572570 3.479095 3.481418 39 H 10.486855 4.306813 4.508515 4.617308 3.519987 40 H 13.918060 4.511801 6.141405 4.678095 6.462057 41 H 12.964686 5.797136 6.571477 6.157614 5.546158 42 H 11.838023 4.756414 3.632105 2.540627 6.742258 43 H 6.622846 5.156465 4.671857 5.293203 5.938654 44 H 11.138388 6.907504 4.774781 5.187891 7.120392 45 H 4.583639 6.828261 6.011978 7.076056 6.644572 46 H 4.597385 5.589708 4.282852 5.827195 3.960502 47 H 2.675786 8.947617 7.746425 9.088406 8.163712 48 H 2.675810 8.059884 6.517174 8.175300 6.187967 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979981 4.815646 0.000000 39 H 3.152206 4.691206 2.393734 0.000000 40 H 4.970873 6.179645 6.022949 4.948343 0.000000 41 H 4.520048 6.286696 4.733833 2.493972 4.298048 42 H 6.246005 7.042923 4.522099 5.254198 4.318617 43 H 6.830373 5.623675 6.644691 8.319344 9.355845 44 H 7.183410 8.308056 3.708459 4.557875 6.825100 45 H 7.949726 6.655215 7.500006 9.294443 11.201736 46 H 5.631382 5.100107 4.219001 5.944180 9.440424 47 H 9.706768 8.492937 8.835920 10.724542 13.291411 48 H 7.931971 7.348921 6.309265 8.009167 11.863827 41 42 43 44 45 41 H 0.000000 42 H 6.042051 0.000000 43 H 10.463755 7.606390 0.000000 44 H 5.539905 4.166540 9.360673 0.000000 45 H 11.637184 9.364442 2.295317 10.334839 0.000000 46 H 8.426021 7.827595 4.765941 7.323112 4.294904 47 H 13.175536 11.236768 4.714738 11.497074 2.454856 48 H 10.459981 10.014421 6.315974 8.904382 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833758 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9418403877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8997231018 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 5.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1650 1490. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1629 979. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000588 -0.000003492 -0.000002283 2 9 0.000000393 -0.000002274 -0.000000338 3 9 -0.000000333 0.000001985 0.000000452 4 8 -0.000000215 0.000001659 0.000000678 5 7 0.000000206 -0.000000927 0.000003325 6 7 -0.000000027 -0.000000555 -0.000001691 7 7 0.000000159 0.000000713 0.000004229 8 7 0.000000198 -0.000000839 0.000005635 9 7 -0.000000239 0.000001920 -0.000000616 10 6 -0.000000033 0.000000219 0.000000130 11 6 0.000000056 -0.000000428 -0.000001743 12 6 0.000000265 -0.000001299 0.000001441 13 6 -0.000000134 0.000000684 0.000000244 14 6 -0.000000256 0.000001112 -0.000003056 15 6 0.000000232 -0.000001082 -0.000001852 16 6 0.000000060 -0.000000578 -0.000000140 17 6 -0.000000415 0.000002406 0.000000595 18 6 0.000000155 -0.000001503 -0.000001763 19 6 0.000000036 -0.000000196 0.000000018 20 6 -0.000000492 0.000002862 0.000000676 21 6 0.000000399 -0.000001627 0.000004107 22 6 0.000000483 -0.000003217 -0.000002051 23 6 -0.000000258 0.000001566 0.000000410 24 6 0.000000133 -0.000000777 -0.000001512 25 6 -0.000000086 0.000000618 0.000005515 26 6 0.000000379 -0.000001745 -0.000001970 27 6 -0.000000157 0.000000936 -0.000000918 28 6 0.000000152 -0.000000931 -0.000001994 29 6 0.000000001 0.000001528 -0.000000462 30 6 0.000000001 0.000000647 -0.000001112 31 6 -0.000000717 0.000001209 -0.000000533 32 1 0.000000187 -0.000001385 -0.000002163 33 1 0.000000246 -0.000001440 0.000001598 34 1 0.000000481 -0.000002568 0.000001044 35 1 -0.000000440 0.000002151 -0.000002697 36 1 -0.000000352 0.000001729 -0.000003037 37 1 -0.000000217 0.000000688 -0.000004427 38 1 -0.000000271 0.000001770 0.000001944 39 1 -0.000000603 0.000003397 0.000000807 40 1 0.000000207 -0.000001190 -0.000000205 41 1 -0.000000718 0.000004219 0.000000928 42 1 0.000000555 -0.000002859 0.000003687 43 1 0.000000714 -0.000004347 -0.000002320 44 1 -0.000000134 0.000001636 0.000006542 45 1 0.000000447 -0.000003019 -0.000002552 46 1 -0.000000331 0.000001590 -0.000000477 47 1 0.000000226 -0.000001788 -0.000002104 48 1 -0.000000529 0.000002821 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006542 RMS 0.000001800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000095 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 123 124 125 127 216 DE= -5.91D-11 DEPred=-1.45D-11 R= 4.06D+00 Trust test= 4.06D+00 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00311 0.00424 0.00504 0.00509 0.00568 Eigenvalues --- 0.00827 0.00998 0.01206 0.01498 0.01513 Eigenvalues --- 0.01723 0.01859 0.01928 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02206 Eigenvalues --- 0.02214 0.02222 0.02231 0.02245 0.02255 Eigenvalues --- 0.02268 0.02280 0.02288 0.02322 0.02480 Eigenvalues --- 0.02517 0.02629 0.02791 0.03681 0.03968 Eigenvalues --- 0.05020 0.05175 0.05318 0.05521 0.05622 Eigenvalues --- 0.05701 0.06002 0.06394 0.06541 0.06981 Eigenvalues --- 0.08186 0.08416 0.08433 0.09333 0.12305 Eigenvalues --- 0.14648 0.15147 0.15510 0.15903 0.15978 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16013 Eigenvalues --- 0.16041 0.16111 0.16179 0.16479 0.16727 Eigenvalues --- 0.17342 0.19602 0.21605 0.22110 0.22216 Eigenvalues --- 0.22875 0.23160 0.23279 0.24081 0.24095 Eigenvalues --- 0.24648 0.24859 0.24940 0.25022 0.25119 Eigenvalues --- 0.25676 0.25887 0.26406 0.27009 0.27976 Eigenvalues --- 0.28792 0.29562 0.30102 0.31619 0.31887 Eigenvalues --- 0.32724 0.33309 0.33727 0.34509 0.34525 Eigenvalues --- 0.34599 0.34709 0.34885 0.35021 0.35238 Eigenvalues --- 0.35490 0.35493 0.35580 0.35618 0.35674 Eigenvalues --- 0.35758 0.35805 0.36066 0.36077 0.36574 Eigenvalues --- 0.37149 0.40708 0.41747 0.42355 0.42707 Eigenvalues --- 0.42996 0.43750 0.44342 0.46092 0.46649 Eigenvalues --- 0.46758 0.46989 0.47643 0.47882 0.48027 Eigenvalues --- 0.48411 0.49317 0.50069 0.50613 0.52271 Eigenvalues --- 0.52584 0.53736 0.55716 0.56573 0.61397 Eigenvalues --- 0.63949 0.67422 1.33392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-2.48906152D-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= 3.10936816D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008045 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 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0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000439 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-9.668050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763102 -1.701339 2.596232 2 9 0 -3.549714 -0.999514 1.766601 3 9 0 -6.991848 -0.956905 -1.398952 4 8 0 -0.814822 0.236387 -1.265713 5 7 0 -2.119103 2.019094 0.700643 6 7 0 1.555749 -1.052725 0.249915 7 7 0 -1.848871 2.725743 -0.421621 8 7 0 -3.658722 3.572080 0.623499 9 7 0 8.633038 0.990490 -1.670443 10 6 0 -1.514122 -0.222413 -0.134640 11 6 0 -0.878717 -1.580914 0.288777 12 6 0 -1.367090 0.817489 1.003945 13 6 0 -2.998747 -0.433047 -0.467702 14 6 0 -0.818877 -2.561874 -0.886632 15 6 0 0.489472 -1.408453 0.897824 16 6 0 -3.943049 -0.805952 0.487367 17 6 0 -3.470882 -0.247682 -1.767059 18 6 0 2.658975 -0.984256 1.074910 19 6 0 -5.286146 -0.988266 0.208203 20 6 0 -4.810040 -0.419995 -2.100302 21 6 0 -3.203722 2.529698 1.300487 22 6 0 2.417506 -1.300342 2.383306 23 6 0 -5.695395 -0.787383 -1.100640 24 6 0 3.954017 -0.573945 0.498507 25 6 0 -2.799230 3.644546 -0.421978 26 6 0 5.152201 -0.726390 1.207445 27 6 0 3.990427 -0.017097 -0.785770 28 6 0 6.357612 -0.323658 0.655666 29 6 0 5.190447 0.387134 -1.349110 30 6 0 6.379660 0.236232 -0.627206 31 6 0 7.625847 0.653088 -1.204288 32 1 0 -1.530242 -1.997710 1.061604 33 1 0 -0.312925 1.081563 1.107352 34 1 0 -1.735049 0.429354 1.952561 35 1 0 -0.160203 -2.178831 -1.666827 36 1 0 -1.815004 -2.714647 -1.308636 37 1 0 -0.436330 -3.527101 -0.546788 38 1 0 -1.012594 1.183217 -1.366147 39 1 0 -2.758041 0.033007 -2.532507 40 1 0 -5.983069 -1.274595 0.985371 41 1 0 -5.163938 -0.273665 -3.113455 42 1 0 -3.613075 2.120552 2.212699 43 1 0 3.102405 -1.307124 3.218182 44 1 0 -2.866878 4.390530 -1.200576 45 1 0 5.152723 -1.173940 2.195030 46 1 0 3.064134 0.096911 -1.336108 47 1 0 7.280627 -0.446478 1.210585 48 1 0 5.210102 0.819941 -2.342836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447609 0.000000 3 F 8.755280 4.676626 0.000000 4 O 4.599918 4.266381 6.292643 0.000000 5 N 5.073656 3.506409 6.083462 2.957321 0.000000 6 N 2.560116 5.326248 8.705709 3.094922 4.810797 7 N 5.960612 4.643136 6.400569 2.824648 1.353460 8 N 7.159131 4.713601 5.975931 4.773231 2.188183 9 N 9.348067 12.813775 15.748115 9.486545 11.058419 10 C 3.851056 2.891753 5.669519 1.406714 2.467397 11 C 2.834505 3.107445 6.372456 2.392301 3.829915 12 C 3.663003 2.940576 6.368697 2.407079 1.449611 13 C 5.014755 2.369928 4.133583 2.419606 2.855135 14 C 3.920908 4.115590 6.398747 2.823824 5.019491 15 C 1.745063 4.151750 7.838956 3.014560 4.311801 16 C 5.234204 1.352264 3.588337 3.734376 3.369443 17 C 6.251244 3.613616 3.610499 2.745965 3.613188 18 C 2.534357 6.247119 9.962888 4.362998 5.655990 19 C 6.542519 2.333222 2.343790 4.864662 4.395096 20 C 7.399945 4.108187 2.353817 4.133902 4.586456 21 C 5.942754 3.576634 5.813198 4.189451 1.340495 22 C 1.715573 6.006541 10.146890 5.111245 5.867780 23 C 7.497623 3.587480 1.341089 4.989523 4.889866 24 C 3.981633 7.622017 11.115708 5.148877 6.606625 25 C 7.097766 5.188486 6.301260 4.033028 2.089245 26 C 4.705682 8.724137 12.422736 6.530606 7.788864 27 C 4.968927 8.020815 11.039457 4.835806 6.609225 28 C 6.079666 9.992300 13.521485 7.446419 8.794613 29 C 6.287195 9.381943 12.256314 6.007740 7.764941 30 C 6.759472 10.288336 13.446799 7.222760 8.784689 31 C 8.190515 11.681200 14.707379 8.451172 10.022913 32 H 2.775309 2.360442 6.080029 3.304454 4.075753 33 H 3.334538 3.904137 7.419227 2.568591 2.075248 34 H 3.345881 2.317165 6.386572 3.352811 2.059629 35 H 4.387957 4.966689 6.945231 2.534304 5.202382 36 H 4.787632 3.925300 5.467863 3.116217 5.151502 37 H 3.827612 4.629646 7.092737 3.850189 5.928582 38 H 5.212888 4.584255 6.350802 0.972465 2.488909 39 H 6.458357 4.491678 4.493328 2.328569 3.847862 40 H 6.948943 2.570449 2.608363 5.836199 5.085242 41 H 8.352759 5.191101 2.597613 4.752801 5.392134 42 H 5.822789 3.152432 5.825022 4.845580 2.128041 43 H 2.452462 6.815600 11.105608 6.150805 6.683254 44 H 8.043841 6.190555 6.756464 4.633797 3.130097 45 H 4.439356 8.714722 12.667060 7.041119 8.081344 46 H 4.898137 7.387282 10.111244 3.882101 5.891442 47 H 6.780326 10.858696 14.518049 8.493212 9.731085 48 H 7.108238 9.845418 12.366717 6.148206 8.026081 6 7 8 9 10 6 N 0.000000 7 N 5.130226 0.000000 8 N 6.979907 2.254800 0.000000 9 N 7.612524 10.697714 12.767700 0.000000 10 C 3.203344 2.980945 4.424055 10.334152 0.000000 11 C 2.491409 4.471371 5.864624 10.046101 1.558380 12 C 3.550951 2.430182 3.603345 10.353012 1.548996 13 C 4.652141 3.361888 4.203253 11.780131 1.536037 14 C 3.034488 5.407033 6.926082 10.127801 2.553808 15 C 1.297411 4.929539 6.487564 8.869532 2.546971 16 C 5.509452 4.205319 4.389367 12.885702 2.574315 17 C 5.475701 3.644499 4.510059 12.167469 2.548400 18 C 1.379280 6.026971 7.802389 6.864839 4.411140 19 C 6.842325 5.099548 4.859808 14.184092 3.864225 20 C 6.815214 4.634884 4.968026 13.523705 3.842648 21 C 6.048969 2.199934 1.323593 12.300589 3.533900 22 C 2.314152 6.502227 7.984859 7.766185 4.791627 23 C 7.380616 5.253461 5.111321 14.449550 4.328439 24 C 2.458194 6.738552 8.669426 5.389346 5.515886 25 C 6.440624 1.321886 1.355359 11.802518 4.085026 26 C 3.736017 7.974089 9.820907 4.831785 6.818728 27 C 2.841272 6.461670 8.566080 4.832361 5.546728 28 C 4.873814 8.820757 10.747314 3.509321 7.911955 29 C 4.223873 7.475381 9.609520 3.509805 6.840887 30 C 5.069603 8.599341 10.651820 2.595180 7.922423 31 C 6.470749 9.730301 11.798425 1.159990 9.243900 32 H 3.327938 4.961097 5.978706 10.940095 2.140780 33 H 2.963500 2.720333 4.198946 9.367748 2.164664 34 H 3.990603 3.305011 3.917098 10.997193 2.197730 35 H 2.808292 5.334509 7.110430 9.346962 2.829889 36 H 4.068543 5.512330 6.830474 11.091462 2.771287 37 H 3.275004 6.411630 7.883639 10.194345 3.500353 38 H 3.769281 1.992705 4.082567 9.652355 1.934925 39 H 5.246854 3.540234 4.826660 11.463709 2.713364 40 H 7.577856 5.922324 5.387375 15.027127 4.725780 41 H 7.554693 5.218437 5.569583 13.929714 4.711383 42 H 6.374868 3.227742 2.152807 12.896632 3.924931 43 H 3.356706 7.350328 8.732231 7.730821 5.807783 44 H 7.161884 2.101101 2.150378 12.001213 4.923963 45 H 4.091013 8.430700 10.130942 5.633759 7.125980 46 H 2.472318 5.646650 7.817522 5.650041 4.744041 47 H 5.836493 9.801776 11.668883 3.492022 8.899856 48 H 4.856288 7.559911 9.748305 3.492519 7.153868 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526735 2.528219 0.000000 14 C 1.532139 3.910871 3.075588 0.000000 15 C 1.507521 2.900500 3.870885 2.495284 0.000000 16 C 3.167039 3.088362 1.393887 3.838175 4.492074 17 C 3.566972 3.638543 1.394847 3.628190 4.912575 18 C 3.672774 4.411408 5.890103 4.293248 2.217667 19 C 4.447826 4.387819 2.448940 4.861213 5.831800 20 C 4.744548 4.798085 2.438510 4.689352 6.168520 21 C 4.829735 2.528402 3.456352 6.032834 5.413950 22 C 3.915464 4.550935 6.181930 4.770549 2.436322 23 C 5.075486 5.073373 2.792502 5.193750 6.529331 24 C 4.940980 5.523199 7.020993 5.352662 3.585935 25 C 5.612395 3.475131 4.082727 6.531259 6.171729 26 C 6.160043 6.702695 8.326471 6.588469 4.722511 27 C 5.225776 5.709869 7.008762 5.442010 4.126384 28 C 7.353894 7.816299 9.424191 7.674001 5.972477 29 C 6.587157 6.980213 8.277227 6.709881 5.511081 30 C 7.538242 7.937925 9.403612 7.727590 6.302779 31 C 8.918947 9.261546 10.705338 9.041584 7.719888 32 H 1.093373 2.820511 2.635044 2.149406 2.110282 33 H 2.842352 1.091646 3.462438 4.184088 2.624486 34 H 2.746390 1.088997 2.863276 4.224670 3.072214 35 H 2.167523 4.191365 3.541610 1.090540 2.755539 36 H 2.171109 4.245544 2.704462 1.092564 3.447494 37 H 2.163682 4.706012 4.018135 1.092475 2.726294 38 H 3.224456 2.424203 2.713728 3.780630 3.754799 39 H 3.754497 3.880291 2.130391 3.633547 4.938757 40 H 5.160764 5.067980 3.424295 5.641840 6.474517 41 H 5.625585 5.706107 3.422494 5.392050 7.024184 42 H 4.987889 2.864176 3.752708 6.272042 5.568991 43 H 4.950324 5.421550 7.181491 5.813807 3.495962 44 H 6.467542 4.458240 4.880716 7.254570 7.021152 45 H 6.338587 6.920436 8.607295 6.861706 4.845993 46 H 4.582730 5.062690 6.147643 4.727466 3.726319 47 H 8.289244 8.742043 10.415487 8.629901 6.866076 48 H 7.054304 7.379729 8.513009 7.064403 6.144263 16 17 18 19 20 16 C 0.000000 17 C 2.370030 0.000000 18 C 6.630515 6.796652 0.000000 19 C 1.383864 2.783039 7.992255 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512027 4.146692 6.838858 4.231506 4.779781 22 C 6.655500 7.280573 1.367523 8.010912 8.550741 23 C 2.364915 2.384082 8.635234 1.385969 1.384973 24 C 7.900481 7.769708 1.475713 9.254001 9.142549 25 C 4.684246 4.172505 7.311531 5.295737 4.835351 26 C 9.124057 9.134243 2.510026 10.489334 10.501491 27 C 8.073612 7.529092 2.484007 9.380083 8.907219 28 C 10.313319 10.122977 3.780485 11.671290 11.503090 29 C 9.392383 8.694613 3.763633 10.680634 10.061088 30 C 10.434882 9.928072 4.269694 11.759606 11.305310 31 C 11.782608 11.147443 5.704862 13.092315 12.514217 32 H 2.751668 3.850976 4.310082 3.981719 4.821194 33 H 4.138224 4.472339 3.619511 5.461280 5.724313 34 H 2.923704 4.160177 4.698512 4.202704 5.157777 35 H 4.564568 3.834055 4.109975 5.586454 4.990230 36 H 3.375991 3.006327 5.356495 4.162933 3.855179 37 H 4.557544 4.631648 4.321675 5.525976 5.585415 38 H 3.997483 2.872522 4.912954 5.045509 4.186869 39 H 3.350781 1.082977 6.587287 3.865980 2.145393 40 H 2.151584 3.865424 8.647383 1.082440 3.409943 41 H 3.839247 2.163307 8.901984 3.399854 1.083114 42 H 3.413222 4.633274 7.090346 4.059793 5.146755 43 H 7.572777 8.317641 2.212349 8.917927 9.574970 44 H 5.568727 4.711553 8.037488 6.063742 5.265599 45 H 9.261997 9.535338 2.740333 10.627884 10.875429 46 H 7.296632 6.558269 2.673216 8.560939 7.928038 47 H 11.252696 11.157994 4.654812 12.618323 12.535824 48 H 9.717703 8.765319 4.630805 10.952106 10.099481 21 22 23 24 25 21 C 0.000000 22 C 6.887664 0.000000 23 C 4.793419 8.844217 0.000000 24 C 7.842767 2.537910 9.783352 0.000000 25 C 2.091264 7.715949 5.337635 8.015566 0.000000 26 C 8.968401 3.031604 11.090595 1.400527 9.218750 27 C 7.911664 3.763488 9.721503 1.400276 7.722656 28 C 9.998827 4.411699 12.189119 2.421696 10.037715 29 C 9.059416 4.946484 10.951839 2.422008 8.677860 30 C 10.040777 5.207966 12.127608 2.794166 9.793404 31 C 11.272761 6.619179 13.399298 4.229356 10.873963 32 H 4.832704 4.221129 4.846513 5.693968 5.970460 33 H 3.238997 3.841457 6.110578 4.617163 3.884513 34 H 2.644551 4.518971 5.146535 5.957042 4.136227 35 H 6.343360 4.880565 5.735420 4.918449 6.513512 36 H 6.019902 5.791791 4.337631 6.413266 6.495706 37 H 6.910550 4.657069 5.955718 5.393415 7.551914 38 H 3.704725 5.656151 5.087473 5.588539 3.184598 39 H 4.596079 7.261497 3.369173 7.389666 4.183210 40 H 4.721940 8.516134 2.161382 9.973646 6.026227 41 H 5.584279 9.420550 2.144243 9.811909 5.309263 42 H 1.080325 6.935382 4.875485 8.213382 3.150623 43 H 7.626664 1.079884 9.814461 2.942690 8.520510 44 H 3.135518 8.553067 5.900955 8.605666 1.080409 45 H 9.184080 2.744601 11.344272 2.162193 9.659197 46 H 7.221919 4.025480 8.807199 2.146568 6.913782 47 H 10.898958 5.074869 13.184654 3.404355 11.000239 48 H 9.326817 5.884778 11.093079 3.404981 8.707324 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788794 1.385930 2.426237 0.000000 30 C 2.408162 2.407853 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454155 1.435191 32 H 6.803863 6.149260 8.073752 7.527727 8.391015 33 H 5.757284 4.828023 6.831891 6.066593 6.965198 34 H 7.023186 6.362299 8.230438 7.672373 8.517100 35 H 6.212299 4.762046 7.163627 5.942607 7.048628 36 H 7.669796 6.422865 8.738819 7.661529 8.736393 37 H 6.492533 5.654504 7.606944 6.901129 7.786326 38 H 6.947997 5.177626 7.789630 6.253939 7.489208 39 H 8.782702 6.971042 9.663684 8.043898 9.336437 40 H 11.150967 10.207295 12.381655 11.535103 12.558665 41 H 11.193653 9.449146 12.122495 10.524394 11.819311 42 H 9.270689 8.448290 10.383309 9.653663 10.557958 43 H 2.929501 4.299347 4.257941 5.300055 5.282931 44 H 9.812597 8.162222 10.524277 8.998318 10.153099 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408168 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797701 0.000000 33 H 8.279576 3.311476 0.000000 34 H 9.881402 2.593528 1.778255 0.000000 35 H 8.297968 3.058455 4.283639 4.731040 0.000000 36 H 10.024081 2.492615 4.743885 4.530623 1.775885 37 H 9.105217 2.474390 4.898081 4.856640 1.774420 38 H 8.656206 4.034876 2.572560 3.479090 3.481429 39 H 10.486840 4.306848 4.508507 4.617298 3.519999 40 H 13.918087 4.511804 6.141408 4.678095 6.462009 41 H 12.964660 5.797172 6.571467 6.157601 5.546148 42 H 11.838184 4.756395 3.632117 2.540630 6.742236 43 H 6.622854 5.156467 4.671821 5.293214 5.938670 44 H 11.138481 6.907508 4.774774 5.187892 7.120392 45 H 4.583638 6.828269 6.011959 7.076068 6.644616 46 H 4.597384 5.589700 4.283056 5.827351 3.960394 47 H 2.675786 8.947621 7.746457 9.088455 8.163730 48 H 2.675809 8.059876 6.517367 8.175458 6.187875 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.980014 4.815654 0.000000 39 H 3.152266 4.691247 2.393735 0.000000 40 H 4.970813 6.179612 6.022964 4.948342 0.000000 41 H 4.520080 6.286725 4.733841 2.493970 4.298047 42 H 6.245959 7.042901 4.522083 5.254133 4.318592 43 H 6.830382 5.623695 6.644628 8.319328 9.355872 44 H 7.183429 8.308062 3.708455 4.557839 6.825149 45 H 7.949759 6.655257 7.499953 9.294435 11.201752 46 H 5.631305 5.099974 4.219084 5.944171 9.440454 47 H 9.706779 8.492939 8.835890 10.724528 13.291430 48 H 7.931898 7.348793 6.309345 8.009154 11.863858 41 42 43 44 45 41 H 0.000000 42 H 6.041968 0.000000 43 H 10.463752 7.606420 0.000000 44 H 5.539883 4.166541 9.360610 0.000000 45 H 11.637182 9.364464 2.295295 10.334770 0.000000 46 H 8.425999 7.827788 4.765956 7.323280 4.294905 47 H 13.175522 11.236841 4.714731 11.497051 2.454854 48 H 10.459950 10.014636 6.315988 8.904576 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off 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 0.0627190 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9405802803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8984629874 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= 0.000001 -0.000004 -0.000005 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 3026. 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 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1629 979. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 5 cycles NFock= 5 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 0.000000424 -0.000003209 -0.000002219 2 9 0.000000343 -0.000002278 -0.000000319 3 9 -0.000000278 0.000002004 0.000000474 4 8 -0.000000305 0.000001312 0.000000641 5 7 0.000000029 -0.000000924 0.000002931 6 7 0.000000401 -0.000000013 -0.000001749 7 7 -0.000000111 0.000000384 0.000004078 8 7 0.000000358 -0.000001083 0.000005682 9 7 0.000000323 0.000002157 -0.000000860 10 6 0.000000119 0.000000048 0.000000275 11 6 -0.000000084 0.000000112 -0.000001789 12 6 0.000000560 -0.000001367 0.000001714 13 6 -0.000000097 0.000000512 0.000000076 14 6 -0.000000199 0.000001210 -0.000003282 15 6 -0.000000311 -0.000001797 -0.000001577 16 6 0.000000035 -0.000000539 0.000000039 17 6 -0.000000388 0.000002334 0.000000722 18 6 0.000000285 -0.000001523 -0.000001646 19 6 0.000000101 -0.000000156 0.000000191 20 6 -0.000000458 0.000002847 0.000000695 21 6 0.000000398 -0.000001056 0.000004041 22 6 0.000000587 -0.000003388 -0.000002418 23 6 -0.000000361 0.000001597 0.000000194 24 6 0.000000187 -0.000000867 -0.000001483 25 6 -0.000000065 0.000000679 0.000005856 26 6 0.000000164 -0.000001621 -0.000002119 27 6 -0.000000118 0.000000819 -0.000000910 28 6 0.000000036 -0.000001187 -0.000001659 29 6 -0.000000447 0.000001639 -0.000000542 30 6 -0.000000270 0.000000578 -0.000000969 31 6 -0.000000727 0.000001172 -0.000000554 32 1 0.000000202 -0.000001424 -0.000002186 33 1 0.000000356 -0.000001430 0.000001727 34 1 0.000000423 -0.000002591 0.000001017 35 1 -0.000000460 0.000002135 -0.000002672 36 1 -0.000000368 0.000001735 -0.000003045 37 1 -0.000000213 0.000000683 -0.000004408 38 1 -0.000000336 0.000001967 0.000001781 39 1 -0.000000456 0.000003367 0.000000746 40 1 0.000000192 -0.000001151 -0.000000176 41 1 -0.000000702 0.000004185 0.000000936 42 1 0.000000577 -0.000002816 0.000003714 43 1 0.000000716 -0.000004344 -0.000002309 44 1 -0.000000155 0.000001579 0.000006546 45 1 0.000000499 -0.000003100 -0.000002584 46 1 -0.000000261 0.000001686 -0.000000432 47 1 0.000000331 -0.000001844 -0.000002150 48 1 -0.000000478 0.000002965 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006546 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 0.000000772 RMS 0.000000111 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 123 124 125 127 217 DE= 9.64D-11 DEPred=-9.67D-11 R=-9.97D-01 Trust test=-9.97D-01 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00296 0.00358 0.00499 0.00506 0.00569 Eigenvalues --- 0.00828 0.01007 0.01205 0.01501 0.01512 Eigenvalues --- 0.01724 0.01857 0.01926 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02213 0.02221 0.02230 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02480 Eigenvalues --- 0.02516 0.02623 0.02798 0.03690 0.03990 Eigenvalues --- 0.05027 0.05182 0.05313 0.05521 0.05622 Eigenvalues --- 0.05701 0.06003 0.06402 0.06540 0.06974 Eigenvalues --- 0.08198 0.08433 0.08462 0.09336 0.12307 Eigenvalues --- 0.14647 0.15148 0.15518 0.15904 0.15978 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16046 0.16111 0.16179 0.16487 0.16725 Eigenvalues --- 0.17342 0.19605 0.21566 0.22104 0.22218 Eigenvalues --- 0.22878 0.23164 0.23279 0.24077 0.24093 Eigenvalues --- 0.24660 0.24867 0.24959 0.25021 0.25109 Eigenvalues --- 0.25666 0.25890 0.26401 0.27009 0.28007 Eigenvalues --- 0.28793 0.29571 0.30134 0.31622 0.31920 Eigenvalues --- 0.32724 0.33316 0.33740 0.34509 0.34525 Eigenvalues --- 0.34599 0.34714 0.34885 0.35033 0.35253 Eigenvalues --- 0.35492 0.35496 0.35579 0.35618 0.35674 Eigenvalues --- 0.35758 0.35806 0.36067 0.36078 0.36612 Eigenvalues --- 0.37154 0.40714 0.41772 0.42360 0.42707 Eigenvalues --- 0.43006 0.43747 0.44339 0.46093 0.46652 Eigenvalues --- 0.46757 0.46990 0.47648 0.47883 0.48030 Eigenvalues --- 0.48411 0.49313 0.50070 0.50602 0.52268 Eigenvalues --- 0.52581 0.53734 0.55737 0.56570 0.61389 Eigenvalues --- 0.63942 0.67310 1.33365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.58060338D-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: 0.59026 0.40974 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002942 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 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 -0.00000 0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 -0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 -0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50123 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0.00000 2.04653 R32 2.58424 -0.00000 -0.00000 -0.00000 -0.00000 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 -0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 0.00000 0.00000 -0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 0.00000 0.00000 -0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 -0.00000 0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 -0.00000 0.00000 -0.00000 1.87496 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 -0.00000 -0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 -0.00000 -0.00000 0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 -0.00000 -0.00000 0.00000 -0.00000 1.79123 A9 1.87558 -0.00000 0.00000 -0.00000 0.00000 1.87558 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 -0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 -0.00000 -0.00000 -0.00000 1.91077 A14 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A15 1.94509 -0.00000 -0.00000 -0.00000 -0.00000 1.94509 A16 1.96069 0.00000 0.00000 0.00000 0.00000 1.96069 A17 1.85604 0.00000 0.00000 -0.00000 0.00000 1.85604 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-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 3.13449 D84 -0.00675 -0.00000 0.00000 0.00000 0.00000 -0.00675 D85 0.00303 -0.00000 -0.00000 -0.00000 -0.00000 0.00302 D86 -3.12334 0.00000 0.00000 -0.00000 0.00000 -3.12334 D87 3.13046 -0.00000 -0.00000 0.00000 -0.00000 3.13045 D88 0.00409 0.00000 -0.00000 0.00000 0.00000 0.00409 D89 -2.92639 0.00000 0.00002 -0.00000 0.00002 -2.92637 D90 0.21683 0.00000 0.00002 -0.00000 0.00002 0.21685 D91 0.22988 0.00000 0.00002 -0.00000 0.00002 0.22990 D92 -2.91009 0.00000 0.00002 -0.00000 0.00002 -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 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D97 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13966 D98 -0.00228 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00228 -0.00000 -0.00000 0.00000 -0.00000 -0.00228 D100 3.13897 -0.00000 -0.00000 0.00000 -0.00000 3.13897 D101 -3.13064 0.00000 0.00000 -0.00000 0.00000 -3.13064 D102 0.02404 0.00000 0.00000 -0.00000 0.00000 0.02404 D103 0.00933 -0.00000 0.00000 -0.00000 0.00000 0.00933 D104 -3.11917 0.00000 0.00000 -0.00000 0.00000 -3.11917 D105 3.13282 -0.00000 -0.00000 0.00000 -0.00000 3.13281 D106 -0.00623 -0.00000 -0.00000 0.00000 -0.00000 -0.00623 D107 -0.00719 -0.00000 -0.00000 0.00000 -0.00000 -0.00719 D108 3.13695 0.00000 0.00000 0.00000 0.00000 3.13695 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 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D116 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 -0.00000 -0.00000 0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 -0.00000 0.00000 -0.00000 -3.13985 D119 3.13379 -0.00000 -0.00000 0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 -0.00000 0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.218714D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763099 -1.701370 2.596223 2 9 0 -3.549707 -0.999477 1.766614 3 9 0 -6.991857 -0.956901 -1.398923 4 8 0 -0.814827 0.236368 -1.265733 5 7 0 -2.119087 2.019095 0.700621 6 7 0 1.555745 -1.052727 0.249914 7 7 0 -1.848873 2.725729 -0.421656 8 7 0 -3.658694 3.572095 0.623493 9 7 0 8.633029 0.990536 -1.670414 10 6 0 -1.514120 -0.222419 -0.134651 11 6 0 -0.878720 -1.580920 0.288771 12 6 0 -1.367074 0.817490 1.003925 13 6 0 -2.998749 -0.433050 -0.467701 14 6 0 -0.818883 -2.561884 -0.886636 15 6 0 0.489468 -1.408465 0.897819 16 6 0 -3.943048 -0.805934 0.487379 17 6 0 -3.470888 -0.247704 -1.767059 18 6 0 2.658971 -0.984268 1.074909 19 6 0 -5.286147 -0.988244 0.208225 20 6 0 -4.810049 -0.420015 -2.100293 21 6 0 -3.203688 2.529716 1.300483 22 6 0 2.417504 -1.300372 2.383301 23 6 0 -5.695401 -0.787380 -1.100620 24 6 0 3.954012 -0.573946 0.498512 25 6 0 -2.799224 3.644542 -0.422002 26 6 0 5.152198 -0.726420 1.207438 27 6 0 3.990418 -0.017060 -0.785749 28 6 0 6.357609 -0.323676 0.655666 29 6 0 5.190436 0.387184 -1.349082 30 6 0 6.379653 0.236254 -0.627190 31 6 0 7.625838 0.653122 -1.204264 32 1 0 -1.530248 -1.997712 1.061598 33 1 0 -0.312907 1.081562 1.107320 34 1 0 -1.735025 0.429364 1.952547 35 1 0 -0.160203 -2.178848 -1.666829 36 1 0 -1.815009 -2.714652 -1.308644 37 1 0 -0.436343 -3.527113 -0.546787 38 1 0 -1.012602 1.183196 -1.366178 39 1 0 -2.758049 0.032967 -2.532515 40 1 0 -5.983068 -1.274556 0.985400 41 1 0 -5.163951 -0.273701 -3.113447 42 1 0 -3.613025 2.120583 2.212709 43 1 0 3.102404 -1.307163 3.218176 44 1 0 -2.866882 4.390517 -1.200608 45 1 0 5.152723 -1.174002 2.195009 46 1 0 3.064122 0.096970 -1.336079 47 1 0 7.280626 -0.446519 1.210575 48 1 0 5.210088 0.820023 -2.342794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447607 0.000000 3 F 8.755271 4.676626 0.000000 4 O 4.599934 4.266382 6.292641 0.000000 5 N 5.073674 3.506393 6.083463 2.957323 0.000000 6 N 2.560116 5.326242 8.705707 3.094925 4.810781 7 N 5.960638 4.643116 6.400554 2.824648 1.353460 8 N 7.159145 4.713584 5.975947 4.773241 2.188183 9 N 9.348067 12.813757 15.748120 9.486544 11.058379 10 C 3.851065 2.891754 5.669519 1.406714 2.467397 11 C 2.834504 3.107454 6.372452 2.392301 3.829914 12 C 3.663019 2.940570 6.368699 2.407079 1.449611 13 C 5.014755 2.369928 4.133583 2.419605 2.855135 14 C 3.920900 4.115611 6.398752 2.823817 5.019491 15 C 1.745063 4.151748 7.838951 3.014568 4.311800 16 C 5.234200 1.352264 3.588337 3.734376 3.369435 17 C 6.251242 3.613616 3.610499 2.745964 3.613197 18 C 2.534357 6.247110 9.962885 4.363007 5.655982 19 C 6.542512 2.333222 2.343790 4.864661 4.395089 20 C 7.399940 4.108187 2.353817 4.133900 4.586464 21 C 5.942764 3.576620 5.813219 4.189460 1.340495 22 C 1.715573 6.006534 10.146884 5.111261 5.867788 23 C 7.497616 3.587480 1.341089 4.989522 4.889866 24 C 3.981633 7.622005 11.115707 5.148882 6.606606 25 C 7.097789 5.188466 6.301255 4.033034 2.089245 26 C 4.705682 8.724128 12.422734 6.530615 7.788858 27 C 4.968926 8.020797 11.039458 4.835802 6.609181 28 C 6.079666 9.992288 13.521484 7.446425 8.794599 29 C 6.287194 9.381924 12.256317 6.007735 7.764892 30 C 6.759472 10.288320 13.446801 7.222761 8.784656 31 C 8.190515 11.681183 14.707382 8.451171 10.022876 32 H 2.775308 2.360453 6.080018 3.304453 4.075755 33 H 3.334567 3.904135 7.419229 2.568591 2.075249 34 H 3.345889 2.317160 6.386577 3.352811 2.059628 35 H 4.387948 4.966708 6.945245 2.534300 5.202381 36 H 4.787626 3.925330 5.467869 3.116203 5.151501 37 H 3.827599 4.629666 7.092735 3.850185 5.928582 38 H 5.212913 4.584250 6.350794 0.972465 2.488914 39 H 6.458356 4.491678 4.493329 2.328566 3.847875 40 H 6.948935 2.570449 2.608363 5.836198 5.085232 41 H 8.352754 5.191101 2.597613 4.752799 5.392144 42 H 5.822789 3.152425 5.825058 4.845590 2.128041 43 H 2.452462 6.815591 11.105601 6.150823 6.683266 44 H 8.043866 6.190532 6.756451 4.633803 3.130097 45 H 4.439357 8.714716 12.667056 7.041131 8.081354 46 H 4.898135 7.387261 10.111246 3.882090 5.891381 47 H 6.780327 10.858686 14.518049 8.493220 9.731080 48 H 7.108237 9.845397 12.366722 6.148196 8.026018 6 7 8 9 10 6 N 0.000000 7 N 5.130220 0.000000 8 N 6.979893 2.254800 0.000000 9 N 7.612525 10.697690 12.767651 0.000000 10 C 3.203337 2.980941 4.424061 10.334141 0.000000 11 C 2.491409 4.471368 5.864627 10.046102 1.558379 12 C 3.550931 2.430183 3.603345 10.352975 1.548996 13 C 4.652137 3.361878 4.203262 11.780126 1.536037 14 C 3.034494 5.407027 6.926089 10.127815 2.553808 15 C 1.297411 4.929546 6.487563 8.869533 2.546972 16 C 5.509448 4.205301 4.389364 12.885693 2.574315 17 C 5.475699 3.644496 4.510086 12.167473 2.548399 18 C 1.379280 6.026977 7.802379 6.864839 4.411139 19 C 6.842322 5.099529 4.859808 14.184086 3.864225 20 C 6.815212 4.634878 4.968055 13.523712 3.842647 21 C 6.048950 2.199934 1.323593 12.300536 3.533907 22 C 2.314152 6.502250 7.984863 7.766184 4.791632 23 C 7.380614 5.253447 5.111337 14.449552 4.328439 24 C 2.458194 6.738549 8.669404 5.389346 5.515880 25 C 6.440617 1.321886 1.355359 11.802486 4.085027 26 C 3.736015 7.974101 9.820898 4.831786 6.818726 27 C 2.841274 6.461638 8.566032 4.832362 5.546714 28 C 4.873812 8.820762 10.747296 3.509321 7.911951 29 C 4.223875 7.475345 9.609465 3.509805 6.840873 30 C 5.069603 8.599324 10.651781 2.595180 7.922413 31 C 6.470749 9.730279 11.798380 1.159990 9.243889 32 H 3.327939 4.961095 5.978709 10.940096 2.140779 33 H 2.963476 2.720339 4.198944 9.367703 2.164664 34 H 3.990578 3.305011 3.917097 10.997150 2.197729 35 H 2.808296 5.334505 7.110440 9.346974 2.829890 36 H 4.068547 5.512317 6.830483 11.091474 2.771284 37 H 3.275017 6.411625 7.883645 10.194371 3.500352 38 H 3.769284 1.992707 4.082577 9.652351 1.934925 39 H 5.246852 3.540239 4.826694 11.463717 2.713362 40 H 7.577852 5.922302 5.387366 15.027118 4.725780 41 H 7.554693 5.218435 5.569620 13.929727 4.711382 42 H 6.374844 3.227741 2.152807 12.896569 3.924940 43 H 3.356706 7.350357 8.732238 7.730818 5.807789 44 H 7.161881 2.101101 2.150378 12.001189 4.923963 45 H 4.091009 8.430729 10.130951 5.633759 7.125982 46 H 2.472322 5.646597 7.817459 5.650042 4.744021 47 H 5.836491 9.801790 11.668875 3.492022 8.899855 48 H 4.856290 7.559856 9.748234 3.492520 7.153850 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526733 2.528221 0.000000 14 C 1.532140 3.910870 3.075591 0.000000 15 C 1.507521 2.900497 3.870883 2.495283 0.000000 16 C 3.167042 3.088360 1.393887 3.838188 4.492071 17 C 3.566965 3.638548 1.394847 3.628182 4.912572 18 C 3.672774 4.411396 5.890101 4.293250 2.217667 19 C 4.447826 4.387818 2.448940 4.861225 5.831797 20 C 4.744541 4.798090 2.438510 4.689347 6.168516 21 C 4.829738 2.528402 3.456365 6.032842 5.413947 22 C 3.915464 4.550939 6.181930 4.770545 2.436321 23 C 5.075483 5.073375 2.792502 5.193754 6.529327 24 C 4.940980 5.523177 7.020990 5.352668 3.585935 25 C 5.612396 3.475132 4.082726 6.531260 6.171734 26 C 6.160041 6.702685 8.326470 6.588466 4.722510 27 C 5.225778 5.709827 7.008755 5.442029 4.126386 28 C 7.353892 7.816282 9.424189 7.674001 5.972476 29 C 6.587159 6.980168 8.277220 6.709901 5.511082 30 C 7.538242 7.937893 9.403607 7.727600 6.302779 31 C 8.918947 9.261511 10.705333 9.041596 7.719888 32 H 1.093373 2.820517 2.635037 2.149406 2.110282 33 H 2.842354 1.091646 3.462439 4.184085 2.624487 34 H 2.746388 1.088997 2.863277 4.224670 3.072203 35 H 2.167523 4.191361 3.541618 1.090540 2.755537 36 H 2.171110 4.245544 2.704465 1.092564 3.447494 37 H 2.163682 4.706012 4.018134 1.092475 2.726295 38 H 3.224457 2.424207 2.713723 3.780623 3.754811 39 H 3.754486 3.880296 2.130390 3.633529 4.938753 40 H 5.160767 5.067978 3.424295 5.641857 6.474514 41 H 5.625577 5.706113 3.422494 5.392039 7.024179 42 H 4.987894 2.864176 3.752729 6.272055 5.568982 43 H 4.950324 5.421558 7.181492 5.813802 3.495962 44 H 6.467542 4.458241 4.880711 7.254568 7.021159 45 H 6.338583 6.920438 8.607295 6.861693 4.845990 46 H 4.582734 5.062634 6.147633 4.727497 3.726322 47 H 8.289241 8.742032 10.415485 8.629896 6.866075 48 H 7.054308 7.379675 8.513000 7.064431 6.144265 16 17 18 19 20 16 C 0.000000 17 C 2.370030 0.000000 18 C 6.630509 6.796653 0.000000 19 C 1.383863 2.783039 7.992250 0.000000 20 C 2.756205 1.390714 8.135511 2.424625 0.000000 21 C 3.512030 4.146719 6.838841 4.231513 4.779810 22 C 6.655495 7.280574 1.367523 8.010906 8.550740 23 C 2.364916 2.384082 8.635232 1.385969 1.384973 24 C 7.900474 7.769709 1.475712 9.253996 9.142551 25 C 4.684233 4.172516 7.311533 5.295722 4.835359 26 C 9.124051 9.134245 2.510026 10.489329 10.501492 27 C 8.073602 7.529094 2.484007 9.380076 8.907222 28 C 10.313313 10.122979 3.780485 11.671285 11.503093 29 C 9.392372 8.694615 3.763633 10.680627 10.061093 30 C 10.434873 9.928075 4.269694 11.759600 11.305315 31 C 11.782599 11.147447 5.704862 13.092309 12.514223 32 H 2.751666 3.850962 4.310081 3.981714 4.821180 33 H 4.138223 4.472343 3.619498 5.461280 5.724316 34 H 2.923704 4.160182 4.698490 4.202706 5.157783 35 H 4.564584 3.834058 4.109974 5.586472 4.990236 36 H 3.376011 3.006312 5.356496 4.162952 3.855169 37 H 4.557554 4.631636 4.321681 5.525984 5.585404 38 H 3.997477 2.872517 4.912968 5.045501 4.186862 39 H 3.350781 1.082977 6.587289 3.865980 2.145393 40 H 2.151584 3.865424 8.647377 1.082440 3.409944 41 H 3.839248 2.163307 8.901985 3.399854 1.083114 42 H 3.413236 4.633308 7.090319 4.059815 5.146794 43 H 7.572772 8.317643 2.212349 8.917920 9.574970 44 H 5.568710 4.711559 8.037496 6.063722 5.265601 45 H 9.261994 9.535339 2.740332 10.627879 10.875428 46 H 7.296620 6.558269 2.673216 8.560931 7.928042 47 H 11.252691 11.157997 4.654812 12.618318 12.535827 48 H 9.717691 8.765322 4.630806 10.952099 10.099488 21 22 23 24 25 21 C 0.000000 22 C 6.887661 0.000000 23 C 4.793439 8.844212 0.000000 24 C 7.842739 2.537909 9.783350 0.000000 25 C 2.091263 7.715967 5.337630 8.015558 0.000000 26 C 8.968385 3.031605 11.090593 1.400527 9.218758 27 C 7.911611 3.763486 9.721503 1.400276 7.722620 28 C 9.998802 4.411699 12.189118 2.421696 10.037714 29 C 9.059358 4.946483 10.951839 2.422008 8.677818 30 C 10.040733 5.207965 12.127608 2.794166 9.793380 31 C 11.272711 6.619178 13.399299 4.229356 10.873934 32 H 4.832709 4.221128 4.846503 5.693968 5.970460 33 H 3.238994 3.841469 6.110580 4.617137 3.884516 34 H 2.644550 4.518963 5.146540 5.957011 4.136227 35 H 6.343368 4.880558 5.735433 4.918452 6.513516 36 H 6.019914 5.791788 4.337636 6.413270 6.495702 37 H 6.910557 4.657063 5.955716 5.393427 7.551914 38 H 3.704735 5.656176 5.087465 5.588548 3.184605 39 H 4.596110 7.261500 3.369173 7.389670 4.183232 40 H 4.721940 8.516126 2.161383 9.973639 6.026207 41 H 5.584313 9.420549 2.144243 9.811913 5.309278 42 H 1.080325 6.935367 4.875520 8.213343 3.150623 43 H 7.626663 1.079884 9.814456 2.942689 8.520533 44 H 3.135518 8.553090 5.900944 8.605666 1.080409 45 H 9.184080 2.744604 11.344269 2.162193 9.659222 46 H 7.221853 4.025477 8.807199 2.146568 6.913727 47 H 10.898940 5.074870 13.184653 3.404355 11.000248 48 H 9.326744 5.884776 11.093081 3.404982 8.707263 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426237 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803862 6.149262 8.073751 7.527729 8.391015 33 H 5.757274 4.827969 6.831871 6.066536 6.965158 34 H 7.023166 6.362252 8.230412 7.672323 8.517061 35 H 6.212291 4.762067 7.163624 5.942627 7.048636 36 H 7.669792 6.422881 8.738818 7.661546 8.736401 37 H 6.492533 5.654537 7.606949 6.901163 7.786347 38 H 6.948014 5.177617 7.789641 6.253927 7.489208 39 H 8.782706 6.971047 9.663690 8.043904 9.336444 40 H 11.150960 10.207286 12.381647 11.535094 12.558657 41 H 11.193656 9.449154 12.122501 10.524404 11.819320 42 H 9.270660 8.448231 10.383271 9.653598 10.557903 43 H 2.929503 4.299343 4.257941 5.300051 5.282929 44 H 9.812613 8.162193 10.524286 8.998283 10.153084 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408168 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797702 0.000000 33 H 8.279533 3.311486 0.000000 34 H 9.881360 2.593534 1.778255 0.000000 35 H 8.297979 3.058455 4.283631 4.731037 0.000000 36 H 10.024091 2.492616 4.743883 4.530628 1.775885 37 H 9.105241 2.474388 4.898081 4.856640 1.774421 38 H 8.656203 4.034877 2.572566 3.479094 3.481424 39 H 10.486847 4.306832 4.508511 4.617303 3.519991 40 H 13.918078 4.511803 6.141407 4.678096 6.462030 41 H 12.964671 5.797156 6.571472 6.157607 5.546150 42 H 11.838124 4.756403 3.632110 2.540628 6.742248 43 H 6.622851 5.156467 4.671838 5.293209 5.938663 44 H 11.138461 6.907506 4.774778 5.187892 7.120395 45 H 4.583638 6.828266 6.011967 7.076061 6.644599 46 H 4.597384 5.589703 4.282983 5.827293 3.960430 47 H 2.675786 8.947619 7.746447 9.088435 8.163722 48 H 2.675809 8.059879 6.517298 8.175400 6.187906 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979998 4.815650 0.000000 39 H 3.152236 4.691226 2.393732 0.000000 40 H 4.970838 6.179625 6.022956 4.948342 0.000000 41 H 4.520063 6.286709 4.733835 2.493971 4.298048 42 H 6.245981 7.042911 4.522093 5.254167 4.318606 43 H 6.830378 5.623687 6.644657 8.319333 9.355862 44 H 7.183420 8.308060 3.708460 4.557857 6.825123 45 H 7.949747 6.655242 7.499978 9.294437 11.201746 46 H 5.631330 5.100021 4.219060 5.944176 9.440444 47 H 9.706774 8.492938 8.835907 10.724534 13.291423 48 H 7.931922 7.348838 6.309322 8.009161 11.863848 41 42 43 44 45 41 H 0.000000 42 H 6.042012 0.000000 43 H 10.463753 7.606405 0.000000 44 H 5.539893 4.166541 9.360640 0.000000 45 H 11.637182 9.364451 2.295302 10.334803 0.000000 46 H 8.426008 7.827719 4.765951 7.323230 4.294905 47 H 13.175528 11.236810 4.714733 11.497070 2.454855 48 H 10.459963 10.014559 6.315984 8.904519 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833763 0.0627192 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9408754452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8987581613 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3447. 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 4.00D-15 for 3447. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1295 818. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000504 -0.000003394 -0.000002298 2 9 0.000000356 -0.000002250 -0.000000410 3 9 -0.000000336 0.000001999 0.000000463 4 8 -0.000000264 0.000001594 0.000000617 5 7 0.000000223 -0.000000833 0.000002925 6 7 0.000000145 -0.000000397 -0.000001657 7 7 -0.000000031 0.000000598 0.000004269 8 7 0.000000155 -0.000000721 0.000005665 9 7 -0.000000099 0.000001998 -0.000000673 10 6 0.000000001 0.000000192 0.000000290 11 6 0.000000042 -0.000000248 -0.000001776 12 6 0.000000338 -0.000001328 0.000001573 13 6 -0.000000133 0.000000629 0.000000172 14 6 -0.000000238 0.000001160 -0.000003120 15 6 -0.000000014 -0.000001344 -0.000001759 16 6 0.000000152 -0.000000566 0.000000063 17 6 -0.000000412 0.000002384 0.000000600 18 6 0.000000316 -0.000001492 -0.000001745 19 6 0.000000003 -0.000000174 0.000000050 20 6 -0.000000462 0.000002849 0.000000667 21 6 0.000000447 -0.000001572 0.000004202 22 6 0.000000549 -0.000003226 -0.000002238 23 6 -0.000000281 0.000001573 0.000000344 24 6 0.000000092 -0.000000815 -0.000001526 25 6 0.000000111 0.000000387 0.000005536 26 6 0.000000216 -0.000001716 -0.000002057 27 6 -0.000000171 0.000000848 -0.000000803 28 6 0.000000125 -0.000001066 -0.000001785 29 6 -0.000000273 0.000001588 -0.000000527 30 6 -0.000000070 0.000000633 -0.000001055 31 6 -0.000000579 0.000001240 -0.000000615 32 1 0.000000188 -0.000001413 -0.000002178 33 1 0.000000283 -0.000001468 0.000001629 34 1 0.000000458 -0.000002560 0.000001026 35 1 -0.000000445 0.000002148 -0.000002692 36 1 -0.000000355 0.000001736 -0.000003033 37 1 -0.000000214 0.000000689 -0.000004416 38 1 -0.000000291 0.000001826 0.000001901 39 1 -0.000000573 0.000003373 0.000000784 40 1 0.000000202 -0.000001174 -0.000000181 41 1 -0.000000715 0.000004206 0.000000935 42 1 0.000000518 -0.000002850 0.000003752 43 1 0.000000713 -0.000004332 -0.000002298 44 1 -0.000000166 0.000001629 0.000006555 45 1 0.000000485 -0.000003048 -0.000002573 46 1 -0.000000279 0.000001631 -0.000000464 47 1 0.000000277 -0.000001806 -0.000002122 48 1 -0.000000498 0.000002886 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006555 RMS 0.000001800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000039 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 123 124 125 127 218 DE= -9.55D-12 DEPred=-4.22D-11 R= 2.26D-01 Trust test= 2.26D-01 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00308 0.00408 0.00502 0.00507 0.00566 Eigenvalues --- 0.00822 0.00991 0.01205 0.01492 0.01513 Eigenvalues --- 0.01723 0.01858 0.01925 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02179 0.02196 0.02206 Eigenvalues --- 0.02213 0.02221 0.02230 0.02245 0.02254 Eigenvalues --- 0.02268 0.02280 0.02288 0.02323 0.02480 Eigenvalues --- 0.02517 0.02627 0.02792 0.03684 0.03973 Eigenvalues --- 0.05022 0.05180 0.05315 0.05522 0.05622 Eigenvalues --- 0.05701 0.06000 0.06398 0.06541 0.06983 Eigenvalues --- 0.08193 0.08433 0.08439 0.09335 0.12307 Eigenvalues --- 0.14649 0.15149 0.15514 0.15903 0.15978 Eigenvalues --- 0.15988 0.16002 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16111 0.16179 0.16482 0.16727 Eigenvalues --- 0.17343 0.19606 0.21585 0.22107 0.22216 Eigenvalues --- 0.22877 0.23160 0.23279 0.24076 0.24093 Eigenvalues --- 0.24651 0.24863 0.24949 0.25022 0.25110 Eigenvalues --- 0.25665 0.25888 0.26405 0.27011 0.27999 Eigenvalues --- 0.28794 0.29570 0.30112 0.31623 0.31916 Eigenvalues --- 0.32724 0.33319 0.33736 0.34509 0.34525 Eigenvalues --- 0.34599 0.34712 0.34886 0.35030 0.35239 Eigenvalues --- 0.35491 0.35494 0.35579 0.35618 0.35674 Eigenvalues --- 0.35759 0.35807 0.36066 0.36078 0.36596 Eigenvalues --- 0.37149 0.40712 0.41767 0.42358 0.42707 Eigenvalues --- 0.43003 0.43750 0.44341 0.46093 0.46647 Eigenvalues --- 0.46754 0.46989 0.47645 0.47884 0.48030 Eigenvalues --- 0.48410 0.49312 0.50072 0.50591 0.52276 Eigenvalues --- 0.52592 0.53736 0.55727 0.56572 0.61392 Eigenvalues --- 0.63943 0.67265 1.33394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-2.19747419D-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= 3.08214704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001789 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 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 -0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 -0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84880 -0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 -0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92110 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96069 -0.00000 0.00000 -0.00000 -0.00000 1.96069 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 -0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 -0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 -0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 -0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A44 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A45 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A46 2.07385 0.00000 0.00000 0.00000 0.00000 2.07385 A47 2.20548 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 A49 2.11168 -0.00000 0.00000 -0.00000 -0.00000 2.11168 A50 2.12498 0.00000 0.00000 -0.00000 -0.00000 2.12498 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A53 2.09686 -0.00000 0.00000 -0.00000 -0.00000 2.09686 A54 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21416 -0.00000 0.00000 -0.00000 -0.00000 2.21416 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11087 -0.00000 0.00000 -0.00000 -0.00000 2.11087 A59 2.25126 -0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08399 0.00000 0.00000 -0.00000 -0.00000 2.08399 A62 2.13095 0.00000 0.00000 0.00000 0.00000 2.13095 A63 2.12093 -0.00000 0.00000 0.00000 0.00000 2.12093 A64 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00264 0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12366 -0.00000 0.00000 0.00000 0.00000 2.12366 A68 2.15687 -0.00000 0.00000 -0.00000 -0.00000 2.15687 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A71 2.07407 -0.00000 0.00000 -0.00000 -0.00000 2.07407 A72 2.10749 -0.00000 0.00000 0.00000 0.00000 2.10749 A73 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A74 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A75 2.08853 0.00000 0.00000 -0.00000 -0.00000 2.08853 A76 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A77 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3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 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 0.000018 0.000004 NO Predicted change in Energy=-6.438852D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763098 -1.701353 2.596225 2 9 0 -3.549708 -0.999495 1.766608 3 9 0 -6.991856 -0.956897 -1.398930 4 8 0 -0.814826 0.236377 -1.265727 5 7 0 -2.119094 2.019092 0.700631 6 7 0 1.555748 -1.052729 0.249911 7 7 0 -1.848876 2.725733 -0.421641 8 7 0 -3.658705 3.572087 0.623502 9 7 0 8.633036 0.990515 -1.670422 10 6 0 -1.514121 -0.222417 -0.134648 11 6 0 -0.878718 -1.580919 0.288769 12 6 0 -1.367079 0.817487 1.003933 13 6 0 -2.998749 -0.433049 -0.467702 14 6 0 -0.818878 -2.561878 -0.886642 15 6 0 0.489470 -1.408462 0.897817 16 6 0 -3.943048 -0.805942 0.487374 17 6 0 -3.470888 -0.247693 -1.767058 18 6 0 2.658973 -0.984263 1.074908 19 6 0 -5.286146 -0.988252 0.208218 20 6 0 -4.810048 -0.420002 -2.100294 21 6 0 -3.203700 2.529707 1.300490 22 6 0 2.417502 -1.300355 2.383303 23 6 0 -5.695400 -0.787378 -1.100625 24 6 0 3.954014 -0.573947 0.498509 25 6 0 -2.799229 3.644541 -0.421988 26 6 0 5.152197 -0.726396 1.207447 27 6 0 3.990425 -0.017089 -0.785764 28 6 0 6.357609 -0.323658 0.655673 29 6 0 5.190445 0.387149 -1.349099 30 6 0 6.379658 0.236243 -0.627195 31 6 0 7.625844 0.653106 -1.204271 32 1 0 -1.530245 -1.997715 1.061594 33 1 0 -0.312914 1.081560 1.107332 34 1 0 -1.735032 0.429356 1.952552 35 1 0 -0.160200 -2.178837 -1.666834 36 1 0 -1.815005 -2.714646 -1.308650 37 1 0 -0.436336 -3.527107 -0.546797 38 1 0 -1.012601 1.183206 -1.366166 39 1 0 -2.758049 0.032987 -2.532512 40 1 0 -5.983067 -1.274572 0.985391 41 1 0 -5.163950 -0.273679 -3.113447 42 1 0 -3.613041 2.120568 2.212711 43 1 0 3.102400 -1.307139 3.218179 44 1 0 -2.866885 4.390521 -1.200590 45 1 0 5.152719 -1.173954 2.195029 46 1 0 3.064132 0.096922 -1.336102 47 1 0 7.280623 -0.446481 1.210592 48 1 0 5.210101 0.819965 -2.342821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447601 0.000000 3 F 8.755271 4.676626 0.000000 4 O 4.599925 4.266382 6.292642 0.000000 5 N 5.073659 3.506399 6.083459 2.957322 0.000000 6 N 2.560116 5.326244 8.705710 3.094927 4.810790 7 N 5.960621 4.643123 6.400555 2.824647 1.353460 8 N 7.159130 4.713591 5.975936 4.773238 2.188183 9 N 9.348067 12.813764 15.748122 9.486548 11.058398 10 C 3.851057 2.891753 5.669519 1.406714 2.467397 11 C 2.834505 3.107450 6.372455 2.392301 3.829914 12 C 3.663005 2.940572 6.368697 2.407079 1.449611 13 C 5.014751 2.369928 4.133583 2.419606 2.855134 14 C 3.920907 4.115605 6.398754 2.823818 5.019490 15 C 1.745063 4.151747 7.838953 3.014565 4.311799 16 C 5.234197 1.352264 3.588337 3.734376 3.369437 17 C 6.251240 3.613616 3.610499 2.745964 3.613191 18 C 2.534357 6.247111 9.962887 4.363005 5.655983 19 C 6.542510 2.333222 2.343790 4.864662 4.395089 20 C 7.399939 4.108187 2.353817 4.133900 4.586458 21 C 5.942750 3.576626 5.813209 4.189457 1.340495 22 C 1.715573 6.006532 10.146884 5.111253 5.867778 23 C 7.497616 3.587480 1.341089 4.989522 4.889863 24 C 3.981633 7.622008 11.115709 5.148883 6.606614 25 C 7.097772 5.188473 6.301251 4.033031 2.089245 26 C 4.705682 8.724127 12.422736 6.530612 7.788854 27 C 4.968927 8.020806 11.039461 4.835809 6.609208 28 C 6.079666 9.992289 13.521486 7.446424 8.794600 29 C 6.287195 9.381934 12.256320 6.007742 7.764921 30 C 6.759472 10.288325 13.446804 7.222764 8.784671 31 C 8.190515 11.681189 14.707384 8.451175 10.022893 32 H 2.775309 2.360449 6.080023 3.304453 4.075755 33 H 3.334548 3.904136 7.419227 2.568591 2.075249 34 H 3.345877 2.317162 6.386573 3.352811 2.059628 35 H 4.387954 4.966703 6.945245 2.534301 5.202381 36 H 4.787632 3.925321 5.467872 3.116205 5.151501 37 H 3.827611 4.629659 7.092739 3.850185 5.928582 38 H 5.212900 4.584252 6.350795 0.972465 2.488912 39 H 6.458354 4.491678 4.493328 2.328567 3.847869 40 H 6.948933 2.570449 2.608363 5.836199 5.085234 41 H 8.352754 5.191101 2.597613 4.752800 5.392137 42 H 5.822778 3.152430 5.825044 4.845587 2.128041 43 H 2.452462 6.815588 11.105601 6.150814 6.683252 44 H 8.043849 6.190540 6.756448 4.633800 3.130097 45 H 4.439356 8.714712 12.667057 7.041126 8.081338 46 H 4.898137 7.387274 10.111250 3.882102 5.891422 47 H 6.780326 10.858685 14.518050 8.493218 9.731073 48 H 7.108238 9.845409 12.366726 6.148207 8.026058 6 7 8 9 10 6 N 0.000000 7 N 5.130226 0.000000 8 N 6.979901 2.254800 0.000000 9 N 7.612525 10.697705 12.767674 0.000000 10 C 3.203342 2.980942 4.424059 10.334147 0.000000 11 C 2.491409 4.471368 5.864627 10.046102 1.558379 12 C 3.550940 2.430183 3.603345 10.352991 1.548996 13 C 4.652140 3.361879 4.203259 11.780131 1.536037 14 C 3.034490 5.407027 6.926087 10.127808 2.553808 15 C 1.297411 4.929543 6.487563 8.869533 2.546971 16 C 5.509450 4.205305 4.389364 12.885698 2.574315 17 C 5.475702 3.644493 4.510075 12.167475 2.548399 18 C 1.379280 6.026975 7.802381 6.864839 4.411139 19 C 6.842324 5.099533 4.859806 14.184091 3.864225 20 C 6.815215 4.634875 4.968041 13.523714 3.842647 21 C 6.048959 2.199934 1.323593 12.300559 3.533905 22 C 2.314152 6.502236 7.984853 7.766185 4.791627 23 C 7.380616 5.253448 5.111328 14.449555 4.328439 24 C 2.458194 6.738553 8.669413 5.389346 5.515883 25 C 6.440623 1.321886 1.355359 11.802505 4.085026 26 C 3.736017 7.974092 9.820894 4.831786 6.818726 27 C 2.841272 6.461663 8.566062 4.832362 5.546723 28 C 4.873814 8.820758 10.747298 3.509321 7.911952 29 C 4.223873 7.475372 9.609498 3.509805 6.840882 30 C 5.069603 8.599335 10.651799 2.595180 7.922419 31 C 6.470749 9.730293 11.798401 1.159990 9.243895 32 H 3.327938 4.961095 5.978709 10.940096 2.140779 33 H 2.963487 2.720338 4.198945 9.367722 2.164664 34 H 3.990588 3.305011 3.917097 10.997167 2.197729 35 H 2.808293 5.334504 7.110437 9.346967 2.829890 36 H 4.068544 5.512318 6.830480 11.091467 2.771284 37 H 3.275010 6.411625 7.883643 10.194359 3.500352 38 H 3.769287 1.992705 4.082573 9.652358 1.934925 39 H 5.246856 3.540233 4.826680 11.463719 2.713363 40 H 7.577854 5.922307 5.387367 15.027123 4.725780 41 H 7.554696 5.218430 5.569602 13.929728 4.711382 42 H 6.374855 3.227741 2.152807 12.896594 3.924938 43 H 3.356706 7.350339 8.732224 7.730819 5.807783 44 H 7.161886 2.101101 2.150378 12.001207 4.923962 45 H 4.091012 8.430708 10.130933 5.633759 7.125979 46 H 2.472319 5.646639 7.817504 5.650041 4.744035 47 H 5.836493 9.801779 11.668867 3.492022 8.899854 48 H 4.856289 7.559896 9.748280 3.492519 7.153862 11 12 13 14 15 11 C 0.000000 12 C 2.549963 0.000000 13 C 2.526734 2.528220 0.000000 14 C 1.532140 3.910870 3.075590 0.000000 15 C 1.507521 2.900497 3.870884 2.495284 0.000000 16 C 3.167041 3.088360 1.393887 3.838185 4.492071 17 C 3.566968 3.638545 1.394847 3.628187 4.912574 18 C 3.672774 4.411399 5.890101 4.293250 2.217667 19 C 4.447827 4.387818 2.448940 4.861224 5.831798 20 C 4.744544 4.798087 2.438510 4.689351 6.168518 21 C 4.829738 2.528402 3.456361 6.032840 5.413947 22 C 3.915464 4.550931 6.181927 4.770549 2.436321 23 C 5.075485 5.073373 2.792502 5.193756 6.529329 24 C 4.940980 5.523185 7.020992 5.352665 3.585935 25 C 5.612395 3.475132 4.082725 6.531258 6.171731 26 C 6.160042 6.702683 8.326470 6.588471 4.722511 27 C 5.225776 5.709850 7.008761 5.442015 4.126385 28 C 7.353893 7.816284 9.424190 7.674004 5.972477 29 C 6.587157 6.980191 8.277226 6.709887 5.511081 30 C 7.538242 7.937906 9.403611 7.727595 6.302780 31 C 8.918947 9.261526 10.705337 9.041590 7.719888 32 H 1.093373 2.820516 2.635039 2.149406 2.110282 33 H 2.842354 1.091646 3.462439 4.184086 2.624486 34 H 2.746389 1.088997 2.863276 4.224671 3.072206 35 H 2.167523 4.191362 3.541617 1.090540 2.755538 36 H 2.171109 4.245544 2.704465 1.092564 3.447494 37 H 2.163682 4.706012 4.018135 1.092475 2.726296 38 H 3.224456 2.424206 2.713724 3.780624 3.754807 39 H 3.754490 3.880294 2.130391 3.633537 4.938756 40 H 5.160767 5.067978 3.424295 5.641853 6.474514 41 H 5.625581 5.706110 3.422494 5.392046 7.024182 42 H 4.987893 2.864176 3.752723 6.272052 5.568984 43 H 4.950324 5.421547 7.181488 5.813807 3.495962 44 H 6.467541 4.458240 4.880711 7.254567 7.021156 45 H 6.338587 6.920428 8.607293 6.861706 4.845992 46 H 4.582731 5.062668 6.147642 4.727473 3.726320 47 H 8.289243 8.742029 10.415485 8.629903 6.866076 48 H 7.054305 7.379706 8.513009 7.064411 6.144263 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630510 6.796653 0.000000 19 C 1.383864 2.783039 7.992251 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512029 4.146708 6.838845 4.231510 4.779798 22 C 6.655493 7.280572 1.367523 8.010905 8.550739 23 C 2.364916 2.384082 8.635233 1.385969 1.384973 24 C 7.900477 7.769711 1.475712 9.253998 9.142552 25 C 4.684236 4.172508 7.311532 5.295724 4.835351 26 C 9.124052 9.134245 2.510026 10.489330 10.501493 27 C 8.073609 7.529097 2.484007 9.380082 8.907225 28 C 10.313314 10.122981 3.780485 11.671286 11.503095 29 C 9.392379 8.694619 3.763633 10.680633 10.061095 30 C 10.434877 9.928078 4.269694 11.759604 11.305317 31 C 11.782604 11.147449 5.704862 13.092314 12.514225 32 H 2.751667 3.850967 4.310082 3.981716 4.821185 33 H 4.138223 4.472341 3.619501 5.461279 5.724314 34 H 2.923703 4.160179 4.698496 4.202704 5.157780 35 H 4.564580 3.834060 4.109974 5.586469 4.990238 36 H 3.376007 3.006318 5.356496 4.162949 3.855175 37 H 4.557551 4.631641 4.321681 5.525983 5.585410 38 H 3.997479 2.872518 4.912964 5.045503 4.186863 39 H 3.350781 1.082977 6.587290 3.865980 2.145393 40 H 2.151584 3.865424 8.647378 1.082440 3.409944 41 H 3.839248 2.163307 8.901987 3.399854 1.083114 42 H 3.413232 4.633296 7.090326 4.059808 5.146780 43 H 7.572769 8.317640 2.212349 8.917918 9.574968 44 H 5.568714 4.711553 8.037493 6.063725 5.265594 45 H 9.261992 9.535339 2.740333 10.627879 10.875429 46 H 7.296629 6.558274 2.673216 8.560939 7.928046 47 H 11.252690 11.157997 4.654812 12.618318 12.535828 48 H 9.717700 8.765327 4.630806 10.952107 10.099491 21 22 23 24 25 21 C 0.000000 22 C 6.887653 0.000000 23 C 4.793430 8.844212 0.000000 24 C 7.842749 2.537909 9.783352 0.000000 25 C 2.091263 7.715954 5.337627 8.015563 0.000000 26 C 8.968383 3.031604 11.090594 1.400527 9.218750 27 C 7.911641 3.763488 9.721506 1.400276 7.722647 28 C 9.998805 4.411698 12.189119 2.421696 10.037711 29 C 9.059390 4.946484 10.951843 2.422008 8.677847 30 C 10.040752 5.207966 12.127611 2.794166 9.793394 31 C 11.272732 6.619178 13.399302 4.229356 10.873951 32 H 4.832708 4.221129 4.846507 5.693968 5.970460 33 H 3.238994 3.841457 6.110578 4.617147 3.884515 34 H 2.644550 4.518959 5.146537 5.957022 4.136227 35 H 6.343366 4.880562 5.735433 4.918449 6.513513 36 H 6.019911 5.791791 4.337638 6.413267 6.495701 37 H 6.910555 4.657071 5.955719 5.393422 7.551913 38 H 3.704731 5.656164 5.087467 5.588548 3.184602 39 H 4.596098 7.261498 3.369173 7.389672 4.183221 40 H 4.721939 8.516125 2.161383 9.973641 6.026211 41 H 5.584299 9.420549 2.144243 9.811914 5.309266 42 H 1.080325 6.935363 4.875507 8.213356 3.150623 43 H 7.626652 1.079884 9.814454 2.942690 8.520516 44 H 3.135518 8.553076 5.900942 8.605670 1.080409 45 H 9.184065 2.744601 11.344270 2.162193 9.659201 46 H 7.221896 4.025479 8.807203 2.146568 6.913770 47 H 10.898936 5.074869 13.184654 3.404355 11.000237 48 H 9.326788 5.884777 11.093085 3.404982 8.707307 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788794 1.385930 2.426237 0.000000 30 C 2.408162 2.407853 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454155 1.435191 32 H 6.803863 6.149260 8.073752 7.527728 8.391015 33 H 5.757271 4.827998 6.831874 6.066565 6.965175 34 H 7.023167 6.362276 8.230417 7.672347 8.517076 35 H 6.212298 4.762051 7.163627 5.942612 7.048631 36 H 7.669797 6.422868 8.738821 7.661533 8.736396 37 H 6.492539 5.654516 7.606952 6.901142 7.786337 38 H 6.948007 5.177629 7.789638 6.253941 7.489212 39 H 8.782707 6.971050 9.663691 8.043907 9.336446 40 H 11.150961 10.207292 12.381649 11.535100 12.558661 41 H 11.193658 9.449155 12.122503 10.524405 11.819321 42 H 9.270661 8.448261 10.383277 9.653631 10.557924 43 H 2.929501 4.299346 4.257940 5.300054 5.282930 44 H 9.812603 8.162219 10.524280 8.998312 10.153096 45 H 1.084263 3.402115 2.131755 3.872894 3.385112 46 H 3.392272 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408168 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797702 0.000000 33 H 8.279551 3.311483 0.000000 34 H 9.881377 2.593534 1.778255 0.000000 35 H 8.297973 3.058455 4.283633 4.731039 0.000000 36 H 10.024085 2.492616 4.743883 4.530627 1.775885 37 H 9.105230 2.474389 4.898081 4.856641 1.774420 38 H 8.656209 4.034876 2.572564 3.479093 3.481425 39 H 10.486849 4.306837 4.508509 4.617301 3.519997 40 H 13.918083 4.511804 6.141406 4.678095 6.462026 41 H 12.964672 5.797162 6.571469 6.157604 5.546155 42 H 11.838148 4.756402 3.632112 2.540629 6.742245 43 H 6.622852 5.156467 4.671823 5.293202 5.938668 44 H 11.138476 6.907506 4.774777 5.187892 7.120393 45 H 4.583638 6.828269 6.011952 7.076052 6.644613 46 H 4.597384 5.589700 4.283027 5.827327 3.960401 47 H 2.675786 8.947621 7.746443 9.088434 8.163730 48 H 2.675809 8.059877 6.517336 8.175431 6.187883 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.980001 4.815651 0.000000 39 H 3.152246 4.691234 2.393732 0.000000 40 H 4.970833 6.179623 6.022958 4.948342 0.000000 41 H 4.520072 6.286718 4.733836 2.493971 4.298048 42 H 6.245976 7.042909 4.522090 5.254156 4.318601 43 H 6.830383 5.623697 6.644642 8.319330 9.355860 44 H 7.183420 8.308059 3.708457 4.557846 6.825128 45 H 7.949759 6.655260 7.499965 9.294439 11.201745 46 H 5.631309 5.099987 4.219084 5.944180 9.440452 47 H 9.706781 8.492947 8.835900 10.724535 13.291423 48 H 7.931903 7.348809 6.309343 8.009165 11.863856 41 42 43 44 45 41 H 0.000000 42 H 6.041995 0.000000 43 H 10.463751 7.606398 0.000000 44 H 5.539882 4.166541 9.360621 0.000000 45 H 11.637185 9.364440 2.295296 10.334779 0.000000 46 H 8.426009 7.827762 4.765955 7.323273 4.294905 47 H 13.175529 11.236810 4.714731 11.497057 2.454854 48 H 10.459964 10.014602 6.315987 8.904564 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off 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 0.0627191 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9409584323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8988411404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3338 2793. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000542 -0.000003349 -0.000002229 2 9 0.000000368 -0.000002273 -0.000000313 3 9 -0.000000291 0.000001991 0.000000465 4 8 -0.000000233 0.000001482 0.000000645 5 7 0.000000090 -0.000000880 0.000003205 6 7 0.000000315 -0.000000174 -0.000001775 7 7 0.000000045 0.000000493 0.000003980 8 7 0.000000489 -0.000001109 0.000005715 9 7 0.000000067 0.000002068 -0.000000745 10 6 0.000000078 0.000000090 0.000000092 11 6 -0.000000030 -0.000000163 -0.000001769 12 6 0.000000412 -0.000001385 0.000001558 13 6 -0.000000120 0.000000604 0.000000273 14 6 -0.000000232 0.000001173 -0.000003153 15 6 -0.000000154 -0.000001507 -0.000001648 16 6 0.000000016 -0.000000559 -0.000000054 17 6 -0.000000468 0.000002367 0.000000572 18 6 0.000000261 -0.000001532 -0.000001613 19 6 0.000000070 -0.000000152 0.000000100 20 6 -0.000000470 0.000002839 0.000000695 21 6 0.000000198 -0.000001145 0.000004032 22 6 0.000000542 -0.000003303 -0.000002333 23 6 -0.000000298 0.000001600 0.000000291 24 6 0.000000136 -0.000000829 -0.000001494 25 6 -0.000000192 0.000000713 0.000005767 26 6 0.000000243 -0.000001685 -0.000002085 27 6 -0.000000105 0.000000883 -0.000000884 28 6 0.000000072 -0.000001121 -0.000001727 29 6 -0.000000371 0.000001614 -0.000000545 30 6 -0.000000239 0.000000576 -0.000000976 31 6 -0.000000568 0.000001228 -0.000000624 32 1 0.000000202 -0.000001430 -0.000002163 33 1 0.000000364 -0.000001429 0.000001652 34 1 0.000000419 -0.000002593 0.000001089 35 1 -0.000000441 0.000002150 -0.000002697 36 1 -0.000000368 0.000001735 -0.000003038 37 1 -0.000000213 0.000000686 -0.000004405 38 1 -0.000000325 0.000001880 0.000001877 39 1 -0.000000507 0.000003358 0.000000773 40 1 0.000000201 -0.000001149 -0.000000181 41 1 -0.000000696 0.000004176 0.000000948 42 1 0.000000622 -0.000002819 0.000003681 43 1 0.000000696 -0.000004358 -0.000002323 44 1 -0.000000139 0.000001568 0.000006551 45 1 0.000000490 -0.000003097 -0.000002595 46 1 -0.000000283 0.000001671 -0.000000449 47 1 0.000000296 -0.000001848 -0.000002151 48 1 -0.000000491 0.000002941 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006551 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000477 RMS 0.000000077 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 123 124 125 127 219 DE= 1.77D-11 DEPred=-6.44D-12 R=-2.75D+00 Trust test=-2.75D+00 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00296 0.00363 0.00498 0.00506 0.00568 Eigenvalues --- 0.00826 0.01003 0.01204 0.01502 0.01513 Eigenvalues --- 0.01724 0.01858 0.01926 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02213 0.02220 0.02230 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02480 Eigenvalues --- 0.02516 0.02626 0.02798 0.03687 0.03986 Eigenvalues --- 0.05027 0.05184 0.05308 0.05522 0.05622 Eigenvalues --- 0.05701 0.06004 0.06404 0.06541 0.06978 Eigenvalues --- 0.08197 0.08433 0.08457 0.09335 0.12308 Eigenvalues --- 0.14649 0.15148 0.15518 0.15904 0.15978 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16045 0.16111 0.16178 0.16483 0.16724 Eigenvalues --- 0.17342 0.19609 0.21552 0.22103 0.22218 Eigenvalues --- 0.22878 0.23165 0.23279 0.24076 0.24093 Eigenvalues --- 0.24659 0.24867 0.24960 0.25022 0.25103 Eigenvalues --- 0.25659 0.25889 0.26402 0.27012 0.28011 Eigenvalues --- 0.28794 0.29573 0.30130 0.31624 0.31929 Eigenvalues --- 0.32724 0.33317 0.33739 0.34509 0.34525 Eigenvalues --- 0.34599 0.34716 0.34886 0.35035 0.35250 Eigenvalues --- 0.35491 0.35495 0.35579 0.35619 0.35674 Eigenvalues --- 0.35759 0.35807 0.36067 0.36078 0.36607 Eigenvalues --- 0.37154 0.40715 0.41781 0.42371 0.42708 Eigenvalues --- 0.43007 0.43749 0.44343 0.46093 0.46652 Eigenvalues --- 0.46754 0.46989 0.47651 0.47883 0.48029 Eigenvalues --- 0.48395 0.49313 0.50069 0.50586 0.52270 Eigenvalues --- 0.52579 0.53734 0.55738 0.56570 0.61388 Eigenvalues --- 0.63937 0.67186 1.33379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-8.40334482D-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= 2.95545803D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004857 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 0.00000 -0.00000 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-0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.338647D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763095 -1.701402 2.596212 2 9 0 -3.549697 -0.999436 1.766629 3 9 0 -6.991869 -0.956897 -1.398883 4 8 0 -0.814834 0.236349 -1.265759 5 7 0 -2.119071 2.019097 0.700596 6 7 0 1.555741 -1.052728 0.249911 7 7 0 -1.848881 2.725715 -0.421697 8 7 0 -3.658667 3.572108 0.623490 9 7 0 8.633024 0.990581 -1.670376 10 6 0 -1.514118 -0.222425 -0.134666 11 6 0 -0.878723 -1.580926 0.288760 12 6 0 -1.367055 0.817493 1.003900 13 6 0 -2.998751 -0.433052 -0.467700 14 6 0 -0.818885 -2.561892 -0.886646 15 6 0 0.489465 -1.408477 0.897811 16 6 0 -3.943046 -0.805913 0.487394 17 6 0 -3.470898 -0.247729 -1.767058 18 6 0 2.658968 -0.984281 1.074907 19 6 0 -5.286147 -0.988220 0.208253 20 6 0 -4.810062 -0.420039 -2.100279 21 6 0 -3.203651 2.529736 1.300481 22 6 0 2.417500 -1.300403 2.383295 23 6 0 -5.695410 -0.787379 -1.100594 24 6 0 3.954008 -0.573949 0.498517 25 6 0 -2.799224 3.644535 -0.422029 26 6 0 5.152196 -0.726451 1.207434 27 6 0 3.990411 -0.017022 -0.785727 28 6 0 6.357606 -0.323696 0.655669 29 6 0 5.190429 0.387234 -1.349052 30 6 0 6.379648 0.236276 -0.627168 31 6 0 7.625833 0.653157 -1.204234 32 1 0 -1.530254 -1.997715 1.061585 33 1 0 -0.312886 1.081563 1.107280 34 1 0 -1.734996 0.429374 1.952529 35 1 0 -0.160198 -2.178861 -1.666836 36 1 0 -1.815010 -2.714653 -1.308660 37 1 0 -0.436355 -3.527123 -0.546794 38 1 0 -1.012614 1.183176 -1.366215 39 1 0 -2.758062 0.032923 -2.532524 40 1 0 -5.983065 -1.274513 0.985439 41 1 0 -5.163971 -0.273742 -3.113434 42 1 0 -3.612966 2.120618 2.212723 43 1 0 3.102400 -1.307204 3.218170 44 1 0 -2.866897 4.390500 -1.200643 45 1 0 5.152722 -1.174065 2.194990 46 1 0 3.064113 0.097029 -1.336049 47 1 0 7.280625 -0.446561 1.210571 48 1 0 5.210080 0.820105 -2.342750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447599 0.000000 3 F 8.755258 4.676626 0.000000 4 O 4.599952 4.266383 6.292640 0.000000 5 N 5.073693 3.506375 6.083462 2.957326 0.000000 6 N 2.560116 5.326235 8.705707 3.094932 4.810766 7 N 5.960668 4.643092 6.400535 2.824648 1.353460 8 N 7.159156 4.713561 5.975961 4.773252 2.188183 9 N 9.348066 12.813737 15.748132 9.486548 11.058341 10 C 3.851073 2.891756 5.669519 1.406714 2.467397 11 C 2.834504 3.107464 6.372449 2.392300 3.829914 12 C 3.663035 2.940564 6.368702 2.407079 1.449612 13 C 5.014754 2.369929 4.133582 2.419606 2.855134 14 C 3.920893 4.115637 6.398759 2.823809 5.019490 15 C 1.745062 4.151745 7.838946 3.014579 4.311799 16 C 5.234193 1.352264 3.588337 3.734376 3.369424 17 C 6.251239 3.613616 3.610499 2.745963 3.613206 18 C 2.534357 6.247097 9.962883 4.363021 5.655974 19 C 6.542500 2.333222 2.343790 4.864661 4.395080 20 C 7.399932 4.108187 2.353817 4.133899 4.586471 21 C 5.942771 3.576604 5.813241 4.189470 1.340496 22 C 1.715573 6.006521 10.146876 5.111280 5.867796 23 C 7.497605 3.587481 1.341089 4.989521 4.889866 24 C 3.981633 7.621990 11.115709 5.148893 6.606588 25 C 7.097812 5.188439 6.301245 4.033040 2.089244 26 C 4.705682 8.724114 12.422733 6.530629 7.788854 27 C 4.968925 8.020779 11.039465 4.835805 6.609138 28 C 6.079666 9.992272 13.521487 7.446437 8.794586 29 C 6.287193 9.381904 12.256327 6.007736 7.764845 30 C 6.759471 10.288301 13.446808 7.222767 8.784624 31 C 8.190513 11.681163 14.707392 8.451176 10.022840 32 H 2.775307 2.360466 6.080004 3.304452 4.075758 33 H 3.334599 3.904132 7.419231 2.568590 2.075251 34 H 3.345892 2.317153 6.386582 3.352810 2.059628 35 H 4.387939 4.966732 6.945266 2.534295 5.202381 36 H 4.787622 3.925367 5.467880 3.116185 5.151500 37 H 3.827587 4.629690 7.092734 3.850180 5.928581 38 H 5.212941 4.584244 6.350784 0.972465 2.488919 39 H 6.458356 4.491678 4.493329 2.328564 3.847890 40 H 6.948921 2.570449 2.608363 5.836198 5.085219 41 H 8.352747 5.191101 2.597613 4.752798 5.392156 42 H 5.822784 3.152418 5.825099 4.845601 2.128041 43 H 2.452462 6.815577 11.105591 6.150845 6.683279 44 H 8.043894 6.190504 6.756430 4.633808 3.130097 45 H 4.439357 8.714705 12.667051 7.041149 8.081366 46 H 4.898134 7.387241 10.111255 3.882085 5.891321 47 H 6.780327 10.858672 14.518050 8.493235 9.731075 48 H 7.108236 9.845375 12.366736 6.148192 8.025957 6 7 8 9 10 6 N 0.000000 7 N 5.130218 0.000000 8 N 6.979880 2.254800 0.000000 9 N 7.612526 10.697673 12.767606 0.000000 10 C 3.203333 2.980936 4.424067 10.334132 0.000000 11 C 2.491409 4.471366 5.864631 10.046103 1.558378 12 C 3.550910 2.430184 3.603346 10.352936 1.548996 13 C 4.652135 3.361864 4.203272 11.780125 1.536037 14 C 3.034500 5.407019 6.926098 10.127827 2.553807 15 C 1.297412 4.929554 6.487563 8.869533 2.546973 16 C 5.509444 4.205279 4.389358 12.885685 2.574316 17 C 5.475700 3.644490 4.510115 12.167485 2.548398 18 C 1.379280 6.026989 7.802369 6.864839 4.411138 19 C 6.842319 5.099505 4.859805 14.184084 3.864225 20 C 6.815214 4.634868 4.968085 13.523728 3.842647 21 C 6.048931 2.199934 1.323592 12.300482 3.533915 22 C 2.314152 6.502277 7.984866 7.766183 4.791637 23 C 7.380614 5.253429 5.111351 14.449561 4.328439 24 C 2.458194 6.738552 8.669384 5.389345 5.515876 25 C 6.440614 1.321886 1.355359 11.802463 4.085028 26 C 3.736013 7.974120 9.820891 4.831786 6.818726 27 C 2.841276 6.461614 8.565988 4.832362 5.546703 28 C 4.873811 8.820773 10.747281 3.509321 7.911948 29 C 4.223876 7.475317 9.609414 3.509806 6.840861 30 C 5.069603 8.599314 10.651746 2.595181 7.922405 31 C 6.470749 9.730265 11.798339 1.159990 9.243881 32 H 3.327939 4.961093 5.978713 10.940098 2.140779 33 H 2.963453 2.720347 4.198942 9.367655 2.164665 34 H 3.990549 3.305011 3.917095 10.997101 2.197729 35 H 2.808299 5.334500 7.110452 9.346985 2.829892 36 H 4.068550 5.512300 6.830493 11.091484 2.771281 37 H 3.275029 6.411620 7.883651 10.194397 3.500351 38 H 3.769294 1.992707 4.082587 9.652355 1.934924 39 H 5.246854 3.540244 4.826732 11.463736 2.713360 40 H 7.577849 5.922275 5.387352 15.027111 4.725781 41 H 7.554696 5.218430 5.569659 13.929752 4.711381 42 H 6.374817 3.227741 2.152806 12.896500 3.924951 43 H 3.356705 7.350391 8.732244 7.730815 5.807796 44 H 7.161883 2.101101 2.150378 12.001179 4.923961 45 H 4.091006 8.430764 10.130960 5.633760 7.125986 46 H 2.472326 5.646551 7.817400 5.650042 4.744004 47 H 5.836489 9.801812 11.668868 3.492021 8.899855 48 H 4.856293 7.559809 9.748167 3.492520 7.153834 11 12 13 14 15 11 C 0.000000 12 C 2.549963 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910870 3.075596 0.000000 15 C 1.507521 2.900493 3.870881 2.495283 0.000000 16 C 3.167045 3.088358 1.393887 3.838206 4.492068 17 C 3.566956 3.638553 1.394847 3.628174 4.912570 18 C 3.672774 4.411382 5.890099 4.293252 2.217667 19 C 4.447828 4.387818 2.448940 4.861242 5.831792 20 C 4.744533 4.798095 2.438510 4.689342 6.168512 21 C 4.829743 2.528403 3.456381 6.032853 5.413942 22 C 3.915464 4.550941 6.181929 4.770541 2.436321 23 C 5.075479 5.073378 2.792502 5.193761 6.529323 24 C 4.940980 5.523154 7.020989 5.352672 3.585935 25 C 5.612396 3.475133 4.082722 6.531259 6.171740 26 C 6.160038 6.702672 8.326470 6.588462 4.722509 27 C 5.225781 5.709783 7.008752 5.442047 4.126387 28 C 7.353890 7.816262 9.424189 7.674001 5.972476 29 C 6.587161 6.980122 8.277217 6.709920 5.511083 30 C 7.538242 7.937858 9.403605 7.727610 6.302780 31 C 8.918948 9.261473 10.705331 9.041608 7.719889 32 H 1.093373 2.820525 2.635027 2.149406 2.110281 33 H 2.842358 1.091646 3.462441 4.184082 2.624489 34 H 2.746387 1.088997 2.863279 4.224671 3.072190 35 H 2.167524 4.191357 3.541632 1.090540 2.755534 36 H 2.171110 4.245545 2.704470 1.092564 3.447494 37 H 2.163683 4.706012 4.018134 1.092475 2.726296 38 H 3.224457 2.424210 2.713717 3.780615 3.754826 39 H 3.754473 3.880302 2.130390 3.633509 4.938751 40 H 5.160771 5.067976 3.424295 5.641879 6.474509 41 H 5.625567 5.706120 3.422493 5.392029 7.024176 42 H 4.987900 2.864176 3.752754 6.272071 5.568971 43 H 4.950324 5.421564 7.181492 5.813797 3.495962 44 H 6.467541 4.458242 4.880702 7.254565 7.021169 45 H 6.338579 6.920440 8.607295 6.861679 4.845987 46 H 4.582739 5.062576 6.147629 4.727526 3.726325 47 H 8.289239 8.742020 10.415486 8.629891 6.866073 48 H 7.054312 7.379618 8.512997 7.064458 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630503 6.796656 0.000000 19 C 1.383863 2.783039 7.992244 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512032 4.146750 6.838823 4.231521 4.779843 22 C 6.655487 7.280576 1.367523 8.010896 8.550739 23 C 2.364916 2.384082 8.635230 1.385969 1.384973 24 C 7.900467 7.769715 1.475712 9.253990 9.142557 25 C 4.684214 4.172526 7.311540 5.295702 4.835365 26 C 9.124045 9.134251 2.510025 10.489323 10.501497 27 C 8.073594 7.529102 2.484007 9.380072 8.907233 28 C 10.313306 10.122987 3.780484 11.671279 11.503101 29 C 9.392364 8.694625 3.763632 10.680624 10.061106 30 C 10.434865 9.928085 4.269693 11.759596 11.305327 31 C 11.782591 11.147458 5.704861 13.092306 12.514237 32 H 2.751664 3.850945 4.310081 3.981708 4.821161 33 H 4.138222 4.472346 3.619486 5.461280 5.724320 34 H 2.923703 4.160187 4.698463 4.202708 5.157790 35 H 4.564606 3.834065 4.109972 5.586496 4.990247 36 H 3.376038 3.006295 5.356496 4.162978 3.855159 37 H 4.557566 4.631622 4.321687 5.525994 5.585392 38 H 3.997470 2.872512 4.912989 5.045492 4.186855 39 H 3.350781 1.082977 6.587296 3.865981 2.145394 40 H 2.151584 3.865424 8.647368 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413252 4.633348 7.090287 4.059841 5.146840 43 H 7.572763 8.317646 2.212349 8.917908 9.574968 44 H 5.568687 4.711562 8.037511 6.063694 5.265598 45 H 9.261987 9.535342 2.740331 10.627872 10.875429 46 H 7.296611 6.558278 2.673216 8.560928 7.928054 47 H 11.252684 11.158005 4.654811 12.618312 12.535835 48 H 9.717682 8.765334 4.630806 10.952097 10.099505 21 22 23 24 25 21 C 0.000000 22 C 6.887655 0.000000 23 C 4.793462 8.844206 0.000000 24 C 7.842709 2.537909 9.783351 0.000000 25 C 2.091263 7.715988 5.337621 8.015556 0.000000 26 C 8.968366 3.031606 11.090593 1.400527 9.218771 27 C 7.911559 3.763484 9.721508 1.400276 7.722592 28 C 9.998774 4.411698 12.189120 2.421695 10.037720 29 C 9.059300 4.946480 10.951846 2.422008 8.677784 30 C 10.040687 5.207964 12.127613 2.794165 9.793365 31 C 11.272660 6.619176 13.399306 4.229356 10.873914 32 H 4.832716 4.221128 4.846489 5.693968 5.970459 33 H 3.238989 3.841482 6.110582 4.617109 3.884519 34 H 2.644548 4.518950 5.146545 5.956976 4.136226 35 H 6.343380 4.880551 5.735453 4.918453 6.513520 36 H 6.019930 5.791785 4.337646 6.413273 6.495695 37 H 6.910564 4.657058 5.955716 5.393440 7.551914 38 H 3.704745 5.656206 5.087456 5.588564 3.184611 39 H 4.596146 7.261506 3.369174 7.389680 4.183255 40 H 4.721939 8.516112 2.161383 9.973630 6.026179 41 H 5.584353 9.420550 2.144243 9.811923 5.309292 42 H 1.080325 6.935344 4.875559 8.213299 3.150622 43 H 7.626658 1.079884 9.814448 2.942688 8.520559 44 H 3.135517 8.553119 5.900926 8.605675 1.080409 45 H 9.184076 2.744606 11.344265 2.162193 9.659251 46 H 7.221788 4.025475 8.807205 2.146568 6.913679 47 H 10.898921 5.074871 13.184654 3.404355 11.000264 48 H 9.326673 5.884773 11.093090 3.404982 8.707210 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803860 6.149264 8.073750 7.527731 8.391016 33 H 5.757262 4.827912 6.831850 6.066477 6.965115 34 H 7.023141 6.362201 8.230380 7.672269 8.517016 35 H 6.212282 4.762085 7.163619 5.942646 7.048644 36 H 7.669787 6.422895 8.738817 7.661561 8.736408 37 H 6.492533 5.654570 7.606955 6.901197 7.786368 38 H 6.948038 5.177616 7.789661 6.253924 7.489215 39 H 8.782717 6.971060 9.663703 8.043920 9.336459 40 H 11.150950 10.207279 12.381638 11.535087 12.558648 41 H 11.193665 9.449171 12.122514 10.524425 11.819338 42 H 9.270624 8.448169 10.383227 9.653529 10.557844 43 H 2.929504 4.299340 4.257941 5.300047 5.282926 44 H 9.812639 8.162174 10.524305 8.998260 10.153081 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797703 0.000000 33 H 8.279486 3.311499 0.000000 34 H 9.881313 2.593543 1.778255 0.000000 35 H 8.297988 3.058455 4.283620 4.731034 0.000000 36 H 10.024099 2.492618 4.743880 4.530636 1.775885 37 H 9.105265 2.474386 4.898081 4.856640 1.774421 38 H 8.656208 4.034877 2.572571 3.479096 3.481419 39 H 10.486864 4.306812 4.508515 4.617309 3.519986 40 H 13.918070 4.511801 6.141406 4.678097 6.462057 41 H 12.964693 5.797135 6.571476 6.157615 5.546158 42 H 11.838059 4.756414 3.632102 2.540626 6.742263 43 H 6.622848 5.156466 4.671857 5.293198 5.938654 44 H 11.138453 6.907503 4.774782 5.187891 7.120398 45 H 4.583638 6.828263 6.011975 7.076048 6.644580 46 H 4.597384 5.589706 4.282907 5.827233 3.960465 47 H 2.675785 8.947618 7.746434 9.088409 8.163711 48 H 2.675809 8.059882 6.517225 8.175339 6.187935 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979977 4.815646 0.000000 39 H 3.152200 4.691202 2.393730 0.000000 40 H 4.970872 6.179643 6.022946 4.948343 0.000000 41 H 4.520043 6.286691 4.733830 2.493972 4.298048 42 H 6.246009 7.042923 4.522104 5.254208 4.318623 43 H 6.830375 5.623680 6.644691 8.319341 9.355845 44 H 7.183407 8.308058 3.708465 4.557876 6.825088 45 H 7.949734 6.655227 7.500009 9.294445 11.201735 46 H 5.631355 5.100067 4.219044 5.944189 9.440438 47 H 9.706768 8.492937 8.835932 10.724547 13.291413 48 H 7.931945 7.348883 6.309308 8.009179 11.863842 41 42 43 44 45 41 H 0.000000 42 H 6.042063 0.000000 43 H 10.463753 7.606381 0.000000 44 H 5.539898 4.166540 9.360676 0.000000 45 H 11.637186 9.364429 2.295309 10.334844 0.000000 46 H 8.426027 7.827649 4.765946 7.323190 4.294904 47 H 13.175540 11.236772 4.714735 11.497101 2.454855 48 H 10.459989 10.014480 6.315978 8.904476 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833763 0.0627193 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9410925411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8989752679 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.77D-15 for 1927. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3416 3122. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2766. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2564 208. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 4 cycles NFock= 4 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 0.000000624 -0.000003588 -0.000002360 2 9 0.000000406 -0.000002226 -0.000000404 3 9 -0.000000404 0.000002001 0.000000443 4 8 -0.000000285 0.000001853 0.000000567 5 7 0.000000353 -0.000001001 0.000003522 6 7 -0.000000348 -0.000000671 -0.000001487 7 7 0.000000016 0.000000665 0.000004082 8 7 0.000000234 -0.000000506 0.000005586 9 7 -0.000000935 0.000001724 -0.000000281 10 6 -0.000000135 0.000000311 0.000000231 11 6 0.000000107 -0.000000659 -0.000001767 12 6 0.000000149 -0.000001375 0.000001411 13 6 -0.000000098 0.000000743 0.000000337 14 6 -0.000000302 0.000001163 -0.000002918 15 6 0.000000569 -0.000000857 -0.000002080 16 6 0.000000189 -0.000000553 -0.000000113 17 6 -0.000000394 0.000002405 0.000000478 18 6 0.000000189 -0.000001518 -0.000001924 19 6 -0.000000102 -0.000000157 -0.000000145 20 6 -0.000000480 0.000002862 0.000000640 21 6 0.000000358 -0.000002001 0.000004242 22 6 0.000000474 -0.000003137 -0.000001901 23 6 -0.000000165 0.000001518 0.000000596 24 6 0.000000092 -0.000000759 -0.000001595 25 6 0.000000013 0.000000569 0.000005337 26 6 0.000000292 -0.000001858 -0.000001945 27 6 -0.000000254 0.000000910 -0.000000714 28 6 0.000000211 -0.000001046 -0.000001752 29 6 -0.000000261 0.000001598 -0.000000611 30 6 -0.000000103 0.000000619 -0.000001024 31 6 0.000000398 0.000001559 -0.000001071 32 1 0.000000193 -0.000001377 -0.000002139 33 1 0.000000246 -0.000001531 0.000001541 34 1 0.000000488 -0.000002482 0.000001079 35 1 -0.000000424 0.000002165 -0.000002721 36 1 -0.000000360 0.000001737 -0.000003024 37 1 -0.000000211 0.000000705 -0.000004423 38 1 -0.000000230 0.000001683 0.000001946 39 1 -0.000000645 0.000003368 0.000000829 40 1 0.000000217 -0.000001165 -0.000000191 41 1 -0.000000721 0.000004207 0.000000927 42 1 0.000000562 -0.000002869 0.000003757 43 1 0.000000711 -0.000004328 -0.000002293 44 1 -0.000000139 0.000001652 0.000006528 45 1 0.000000469 -0.000003025 -0.000002615 46 1 -0.000000315 0.000001605 -0.000000470 47 1 0.000000260 -0.000001797 -0.000002113 48 1 -0.000000510 0.000002865 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006528 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000679 RMS 0.000000079 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 123 124 125 127 220 DE= -8.73D-11 DEPred=-3.34D-11 R= 2.62D+00 Trust test= 2.62D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00303 0.00387 0.00497 0.00506 0.00566 Eigenvalues --- 0.00824 0.00998 0.01204 0.01496 0.01513 Eigenvalues --- 0.01723 0.01857 0.01924 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02213 0.02221 0.02230 0.02245 0.02254 Eigenvalues --- 0.02268 0.02279 0.02288 0.02323 0.02481 Eigenvalues --- 0.02517 0.02623 0.02793 0.03685 0.03977 Eigenvalues --- 0.05022 0.05181 0.05312 0.05522 0.05622 Eigenvalues --- 0.05701 0.06003 0.06400 0.06541 0.06975 Eigenvalues --- 0.08195 0.08433 0.08444 0.09335 0.12305 Eigenvalues --- 0.14649 0.15149 0.15515 0.15903 0.15979 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16111 0.16181 0.16482 0.16732 Eigenvalues --- 0.17346 0.19610 0.21578 0.22107 0.22216 Eigenvalues --- 0.22877 0.23161 0.23280 0.24081 0.24093 Eigenvalues --- 0.24651 0.24865 0.24948 0.25022 0.25110 Eigenvalues --- 0.25668 0.25888 0.26403 0.27012 0.28012 Eigenvalues --- 0.28794 0.29573 0.30119 0.31627 0.31929 Eigenvalues --- 0.32724 0.33315 0.33738 0.34509 0.34525 Eigenvalues --- 0.34599 0.34715 0.34886 0.35032 0.35246 Eigenvalues --- 0.35491 0.35496 0.35579 0.35619 0.35674 Eigenvalues --- 0.35759 0.35808 0.36067 0.36078 0.36602 Eigenvalues --- 0.37150 0.40717 0.41778 0.42362 0.42703 Eigenvalues --- 0.43005 0.43754 0.44347 0.46093 0.46651 Eigenvalues --- 0.46761 0.46993 0.47650 0.47884 0.48024 Eigenvalues --- 0.48405 0.49318 0.50070 0.50605 0.52273 Eigenvalues --- 0.52580 0.53738 0.55732 0.56575 0.61394 Eigenvalues --- 0.63947 0.67333 1.33494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-5.38587009D-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= 3.03440903D-03 Quartic linear search produced a step of -0.07967. Iteration 1 RMS(Cart)= 0.00000584 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 -0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 -0.00000 0.00000 0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 -0.00000 0.00000 0.00000 2.06618 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 -0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 -0.00000 0.00000 0.00000 2.64436 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 -0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 -0.00000 0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 0.00000 -0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 -0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 -0.00000 0.00000 0.00000 1.87558 A10 1.90167 0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91076 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 -0.00000 -0.00000 0.00000 -0.00000 1.92111 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 -0.00000 -0.00000 -0.00000 1.96070 A17 1.85604 -0.00000 -0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 -0.00000 0.00000 0.00000 1.89680 A23 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 -0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 0.00000 -0.00000 0.00000 0.00000 1.90709 A27 2.14468 -0.00000 -0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 -0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 0.00000 0.00000 -0.00000 0.00000 1.92576 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 0.00000 -0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 -0.00000 0.00000 0.00000 1.89799 A35 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 0.00000 -0.00000 0.00000 0.00000 1.98579 A37 2.11334 -0.00000 -0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 -0.00000 -0.00000 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A58 2.11087 0.00000 -0.00000 0.00000 0.00000 2.11087 A59 2.25126 0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08399 -0.00000 -0.00000 -0.00000 -0.00000 2.08399 A62 2.13095 0.00000 -0.00000 0.00000 0.00000 2.13095 A63 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A64 2.08475 -0.00000 -0.00000 -0.00000 -0.00000 2.08475 A65 2.07750 0.00000 -0.00000 0.00000 -0.00000 2.07750 A66 2.00264 -0.00000 -0.00000 -0.00000 -0.00000 2.00264 A67 2.12366 0.00000 0.00000 -0.00000 0.00000 2.12366 A68 2.15687 0.00000 -0.00000 0.00000 0.00000 2.15687 A69 2.10724 0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A71 2.07407 0.00000 -0.00000 0.00000 -0.00000 2.07407 A72 2.10749 0.00000 0.00000 -0.00000 0.00000 2.10749 A73 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A74 2.09798 0.00000 -0.00000 0.00000 0.00000 2.09798 A75 2.08853 -0.00000 0.00000 -0.00000 0.00000 2.08853 A76 2.09904 -0.00000 -0.00000 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-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 -0.92100 -0.00000 -0.00000 0.00000 0.00000 -0.92100 D31 1.25064 -0.00000 -0.00000 0.00000 0.00000 1.25064 D32 -2.98689 -0.00000 -0.00000 0.00000 0.00000 -2.98689 D33 -2.99181 -0.00000 -0.00000 0.00000 0.00000 -2.99181 D34 -0.82017 0.00000 -0.00000 0.00000 0.00000 -0.82016 D35 1.22549 -0.00000 -0.00000 0.00000 0.00000 1.22550 D36 1.17502 0.00000 -0.00000 0.00000 0.00000 1.17502 D37 -2.93652 0.00000 -0.00000 0.00000 0.00000 -2.93652 D38 -0.89086 -0.00000 -0.00000 0.00000 0.00000 -0.89086 D39 1.23023 -0.00000 -0.00000 0.00000 -0.00000 1.23023 D40 -0.85392 -0.00000 -0.00000 0.00000 -0.00000 -0.85392 D41 -2.96111 -0.00000 -0.00000 -0.00000 -0.00000 -2.96111 D42 -2.99817 -0.00000 -0.00000 0.00000 -0.00000 -2.99817 D43 1.20087 -0.00000 -0.00000 0.00000 -0.00000 1.20087 D44 -0.90632 -0.00000 -0.00000 -0.00000 -0.00000 -0.90632 D45 -0.88798 0.00000 -0.00000 0.00000 0.00000 -0.88798 D46 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-0.00000 -0.00000 -0.00000 -3.14078 D83 3.13449 0.00000 -0.00000 0.00000 0.00000 3.13449 D84 -0.00675 0.00000 -0.00000 0.00000 0.00000 -0.00675 D85 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12333 0.00000 -0.00000 0.00000 -0.00000 -3.12333 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 -0.00000 0.00000 -0.00000 -2.92636 D90 0.21687 -0.00000 -0.00000 0.00000 -0.00000 0.21687 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 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 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 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13064 0.00000 -0.00000 0.00000 0.00000 -3.13064 D102 0.02405 -0.00000 -0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 0.00000 -0.00000 0.00000 0.00000 0.00933 D104 -3.11917 -0.00000 -0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 -0.00000 -0.00000 -0.00000 3.13695 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 3.12347 0.00000 0.00000 -0.00000 -0.00000 3.12347 D112 -0.01142 0.00000 0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 0.00000 -0.00000 0.00000 0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 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=-2.936999D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763092 -1.701405 2.596210 2 9 0 -3.549695 -0.999435 1.766629 3 9 0 -6.991872 -0.956888 -1.398878 4 8 0 -0.814834 0.236345 -1.265762 5 7 0 -2.119065 2.019093 0.700596 6 7 0 1.555740 -1.052733 0.249909 7 7 0 -1.848875 2.725711 -0.421698 8 7 0 -3.658658 3.572108 0.623492 9 7 0 8.633021 0.990589 -1.670373 10 6 0 -1.514118 -0.222428 -0.134668 11 6 0 -0.878724 -1.580931 0.288756 12 6 0 -1.367051 0.817488 1.003898 13 6 0 -2.998751 -0.433053 -0.467701 14 6 0 -0.818887 -2.561896 -0.886650 15 6 0 0.489464 -1.408482 0.897809 16 6 0 -3.943046 -0.805911 0.487394 17 6 0 -3.470900 -0.247729 -1.767058 18 6 0 2.658965 -0.984282 1.074907 19 6 0 -5.286148 -0.988215 0.208255 20 6 0 -4.810065 -0.420035 -2.100277 21 6 0 -3.203643 2.529734 1.300483 22 6 0 2.417497 -1.300401 2.383295 23 6 0 -5.695412 -0.787373 -1.100590 24 6 0 3.954005 -0.573948 0.498517 25 6 0 -2.799216 3.644533 -0.422028 26 6 0 5.152193 -0.726444 1.207437 27 6 0 3.990409 -0.017026 -0.785728 28 6 0 6.357603 -0.323686 0.655673 29 6 0 5.190427 0.387232 -1.349053 30 6 0 6.379645 0.236280 -0.627167 31 6 0 7.625830 0.653163 -1.204231 32 1 0 -1.530255 -1.997720 1.061582 33 1 0 -0.312882 1.081556 1.107277 34 1 0 -1.734991 0.429370 1.952527 35 1 0 -0.160197 -2.178867 -1.666838 36 1 0 -1.815011 -2.714654 -1.308665 37 1 0 -0.436360 -3.527129 -0.546797 38 1 0 -1.012614 1.183172 -1.366217 39 1 0 -2.758064 0.032922 -2.532525 40 1 0 -5.983065 -1.274506 0.985442 41 1 0 -5.163975 -0.273737 -3.113432 42 1 0 -3.612958 2.120616 2.212725 43 1 0 3.102395 -1.307199 3.218171 44 1 0 -2.866889 4.390499 -1.200642 45 1 0 5.152719 -1.174053 2.194995 46 1 0 3.064112 0.097020 -1.336053 47 1 0 7.280621 -0.446546 1.210577 48 1 0 5.210078 0.820098 -2.342753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447595 0.000000 3 F 8.755256 4.676626 0.000000 4 O 4.599952 4.266382 6.292640 0.000000 5 N 5.073687 3.506372 6.083461 2.957325 0.000000 6 N 2.560116 5.326233 8.705708 3.094932 4.810762 7 N 5.960663 4.643090 6.400534 2.824646 1.353460 8 N 7.159150 4.713559 5.975960 4.773251 2.188183 9 N 9.348066 12.813733 15.748131 9.486546 11.058330 10 C 3.851072 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107465 6.372450 2.392301 3.829913 12 C 3.663030 2.940562 6.368701 2.407079 1.449611 13 C 5.014752 2.369928 4.133583 2.419605 2.855133 14 C 3.920894 4.115640 6.398764 2.823809 5.019490 15 C 1.745063 4.151743 7.838947 3.014579 4.311796 16 C 5.234190 1.352264 3.588337 3.734376 3.369423 17 C 6.251238 3.613616 3.610499 2.745963 3.613206 18 C 2.534357 6.247094 9.962882 4.363020 5.655966 19 C 6.542498 2.333222 2.343790 4.864661 4.395079 20 C 7.399931 4.108187 2.353817 4.133899 4.586471 21 C 5.942764 3.576602 5.813240 4.189469 1.340496 22 C 1.715573 6.006516 10.146874 5.111279 5.867786 23 C 7.497604 3.587481 1.341089 4.989521 4.889865 24 C 3.981633 7.621986 11.115709 5.148892 6.606579 25 C 7.097807 5.188437 6.301243 4.033039 2.089245 26 C 4.705682 8.724109 12.422733 6.530627 7.788842 27 C 4.968925 8.020775 11.039465 4.835803 6.609131 28 C 6.079666 9.992268 13.521486 7.446435 8.794574 29 C 6.287193 9.381901 12.256327 6.007734 7.764838 30 C 6.759471 10.288297 13.446808 7.222765 8.784614 31 C 8.190514 11.681159 14.707391 8.451174 10.022830 32 H 2.775307 2.360467 6.080004 3.304452 4.075757 33 H 3.334594 3.904130 7.419230 2.568590 2.075251 34 H 3.345886 2.317152 6.386581 3.352810 2.059628 35 H 4.387939 4.966735 6.945273 2.534298 5.202382 36 H 4.787624 3.925371 5.467885 3.116182 5.151499 37 H 3.827590 4.629691 7.092737 3.850181 5.928581 38 H 5.212940 4.584243 6.350783 0.972465 2.488918 39 H 6.458356 4.491678 4.493329 2.328565 3.847891 40 H 6.948918 2.570449 2.608363 5.836198 5.085217 41 H 8.352746 5.191101 2.597613 4.752798 5.392156 42 H 5.822777 3.152415 5.825098 4.845601 2.128041 43 H 2.452462 6.815571 11.105588 6.150843 6.683267 44 H 8.043888 6.190501 6.756428 4.633806 3.130097 45 H 4.439357 8.714700 12.667050 7.041147 8.081352 46 H 4.898134 7.387239 10.111255 3.882084 5.891318 47 H 6.780327 10.858666 14.518050 8.493232 9.731061 48 H 7.108236 9.845373 12.366736 6.148191 8.025952 6 7 8 9 10 6 N 0.000000 7 N 5.130214 0.000000 8 N 6.979875 2.254800 0.000000 9 N 7.612526 10.697662 12.767592 0.000000 10 C 3.203332 2.980935 4.424066 10.334129 0.000000 11 C 2.491409 4.471365 5.864631 10.046103 1.558379 12 C 3.550906 2.430184 3.603346 10.352928 1.548996 13 C 4.652135 3.361863 4.203271 11.780123 1.536037 14 C 3.034500 5.407019 6.926098 10.127829 2.553808 15 C 1.297412 4.929551 6.487560 8.869533 2.546973 16 C 5.509443 4.205277 4.389356 12.885682 2.574316 17 C 5.475701 3.644490 4.510115 12.167484 2.548399 18 C 1.379280 6.026981 7.802360 6.864839 4.411135 19 C 6.842319 5.099504 4.859804 14.184081 3.864225 20 C 6.815215 4.634868 4.968085 13.523728 3.842647 21 C 6.048926 2.199934 1.323592 12.300470 3.533915 22 C 2.314152 6.502268 7.984854 7.766183 4.791634 23 C 7.380614 5.253428 5.111350 14.449560 4.328439 24 C 2.458194 6.738543 8.669373 5.389345 5.515873 25 C 6.440609 1.321886 1.355359 11.802450 4.085027 26 C 3.736014 7.974108 9.820877 4.831786 6.818723 27 C 2.841276 6.461607 8.565980 4.832362 5.546701 28 C 4.873811 8.820761 10.747265 3.509321 7.911945 29 C 4.223876 7.475309 9.609406 3.509806 6.840858 30 C 5.069603 8.599304 10.651733 2.595181 7.922403 31 C 6.470750 9.730254 11.798325 1.159990 9.243878 32 H 3.327939 4.961092 5.978712 10.940098 2.140779 33 H 2.963447 2.720347 4.198942 9.367646 2.164664 34 H 3.990545 3.305011 3.917095 10.997093 2.197729 35 H 2.808298 5.334501 7.110454 9.346985 2.829894 36 H 4.068550 5.512298 6.830493 11.091484 2.771280 37 H 3.275033 6.411619 7.883651 10.194404 3.500351 38 H 3.769293 1.992706 4.082586 9.652350 1.934924 39 H 5.246856 3.540244 4.826733 11.463736 2.713361 40 H 7.577848 5.922273 5.387351 15.027108 4.725781 41 H 7.554698 5.218430 5.569659 13.929753 4.711382 42 H 6.374812 3.227741 2.152807 12.896488 3.924951 43 H 3.356706 7.350380 8.732229 7.730815 5.807792 44 H 7.161879 2.101101 2.150378 12.001165 4.923960 45 H 4.091006 8.430751 10.130944 5.633760 7.125983 46 H 2.472325 5.646548 7.817397 5.650042 4.744003 47 H 5.836489 9.801797 11.668850 3.492022 8.899851 48 H 4.856293 7.559804 9.748161 3.492520 7.153832 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075598 0.000000 15 C 1.507521 2.900490 3.870881 2.495283 0.000000 16 C 3.167046 3.088357 1.393887 3.838209 4.492067 17 C 3.566957 3.638553 1.394847 3.628177 4.912570 18 C 3.672774 4.411374 5.890098 4.293254 2.217667 19 C 4.447829 4.387817 2.448940 4.861246 5.831792 20 C 4.744534 4.798095 2.438510 4.689346 6.168513 21 C 4.829742 2.528403 3.456380 6.032853 5.413938 22 C 3.915464 4.550933 6.181926 4.770544 2.436321 23 C 5.075480 5.073378 2.792502 5.193765 6.529323 24 C 4.940980 5.523146 7.020987 5.352675 3.585935 25 C 5.612395 3.475133 4.082720 6.531259 6.171737 26 C 6.160039 6.702663 8.326467 6.588466 4.722509 27 C 5.225780 5.709777 7.008751 5.442047 4.126387 28 C 7.353891 7.816253 9.424186 7.674004 5.972476 29 C 6.587160 6.980116 8.277216 6.709920 5.511083 30 C 7.538242 7.937851 9.403603 7.727612 6.302780 31 C 8.918948 9.261466 10.705329 9.041610 7.719889 32 H 1.093373 2.820525 2.635028 2.149406 2.110281 33 H 2.842357 1.091646 3.462440 4.184081 2.624485 34 H 2.746386 1.088996 2.863279 4.224671 3.072186 35 H 2.167523 4.191357 3.541637 1.090540 2.755533 36 H 2.171110 4.245544 2.704471 1.092564 3.447494 37 H 2.163682 4.706011 4.018136 1.092475 2.726298 38 H 3.224458 2.424210 2.713716 3.780615 3.754825 39 H 3.754474 3.880303 2.130390 3.633511 4.938752 40 H 5.160772 5.067975 3.424295 5.641883 6.474508 41 H 5.625568 5.706120 3.422494 5.392033 7.024177 42 H 4.987900 2.864176 3.752753 6.272072 5.568968 43 H 4.950324 5.421554 7.181488 5.813800 3.495962 44 H 6.467541 4.458241 4.880700 7.254564 7.021166 45 H 6.338580 6.920429 8.607293 6.861685 4.845988 46 H 4.582737 5.062574 6.147628 4.727524 3.726324 47 H 8.289240 8.742009 10.415484 8.629896 6.866074 48 H 7.054310 7.379614 8.512996 7.064457 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630500 6.796656 0.000000 19 C 1.383863 2.783039 7.992242 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512030 4.146750 6.838814 4.231519 4.779843 22 C 6.655483 7.280575 1.367523 8.010893 8.550737 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900465 7.769715 1.475712 9.253989 9.142557 25 C 4.684212 4.172525 7.311531 5.295700 4.835364 26 C 9.124042 9.134250 2.510026 10.489321 10.501497 27 C 8.073592 7.529102 2.484007 9.380071 8.907233 28 C 10.313303 10.122987 3.780484 11.671277 11.503102 29 C 9.392362 8.694625 3.763632 10.680622 10.061107 30 C 10.434862 9.928084 4.269693 11.759594 11.305327 31 C 11.782588 11.147457 5.704861 13.092304 12.514238 32 H 2.751665 3.850945 4.310082 3.981708 4.821161 33 H 4.138221 4.472347 3.619476 5.461279 5.724320 34 H 2.923702 4.160188 4.698456 4.202707 5.157790 35 H 4.564611 3.834071 4.109972 5.586502 4.990254 36 H 3.376042 3.006295 5.356498 4.162983 3.855162 37 H 4.557568 4.631624 4.321694 5.525996 5.585394 38 H 3.997468 2.872512 4.912986 5.045491 4.186855 39 H 3.350781 1.082977 6.587297 3.865980 2.145394 40 H 2.151584 3.865424 8.647365 1.082440 3.409944 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413251 4.633348 7.090278 4.059839 5.146840 43 H 7.572758 8.317644 2.212349 8.917904 9.574966 44 H 5.568685 4.711561 8.037503 6.063692 5.265597 45 H 9.261985 9.535342 2.740332 10.627870 10.875430 46 H 7.296609 6.558278 2.673216 8.560927 7.928055 47 H 11.252681 11.158004 4.654811 12.618310 12.535835 48 H 9.717681 8.765333 4.630806 10.952096 10.099505 21 22 23 24 25 21 C 0.000000 22 C 6.887643 0.000000 23 C 4.793461 8.844203 0.000000 24 C 7.842699 2.537909 9.783350 0.000000 25 C 2.091263 7.715977 5.337619 8.015546 0.000000 26 C 8.968353 3.031606 11.090592 1.400527 9.218758 27 C 7.911552 3.763485 9.721507 1.400276 7.722584 28 C 9.998760 4.411699 12.189119 2.421695 10.037706 29 C 9.059292 4.946481 10.951846 2.422008 8.677776 30 C 10.040676 5.207964 12.127613 2.794166 9.793353 31 C 11.272648 6.619177 13.399305 4.229356 10.873901 32 H 4.832716 4.221128 4.846489 5.693969 5.970458 33 H 3.238989 3.841472 6.110581 4.617099 3.884519 34 H 2.644548 4.518940 5.146545 5.956968 4.136226 35 H 6.343381 4.880551 5.735460 4.918454 6.513522 36 H 6.019930 5.791787 4.337651 6.413274 6.495694 37 H 6.910564 4.657065 5.955718 5.393447 7.551913 38 H 3.704744 5.656203 5.087455 5.588560 3.184610 39 H 4.596146 7.261506 3.369174 7.389681 4.183254 40 H 4.721937 8.516108 2.161383 9.973628 6.026177 41 H 5.584353 9.420549 2.144243 9.811924 5.309291 42 H 1.080325 6.935333 4.875558 8.213289 3.150623 43 H 7.626644 1.079884 9.814445 2.942688 8.520547 44 H 3.135517 8.553109 5.900924 8.605665 1.080409 45 H 9.184061 2.744606 11.344265 2.162193 9.659237 46 H 7.221785 4.025475 8.807205 2.146568 6.913676 47 H 10.898905 5.074871 13.184653 3.404355 11.000248 48 H 9.326668 5.884774 11.093090 3.404982 8.707205 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803861 6.149263 8.073751 7.527731 8.391016 33 H 5.757251 4.827905 6.831838 6.066470 6.965106 34 H 7.023131 6.362195 8.230371 7.672264 8.517008 35 H 6.212284 4.762084 7.163621 5.942645 7.048644 36 H 7.669790 6.422894 8.738820 7.661560 8.736409 37 H 6.492542 5.654574 7.606965 6.901201 7.786375 38 H 6.948033 5.177613 7.789656 6.253921 7.489211 39 H 8.782717 6.971061 9.663703 8.043921 9.336460 40 H 11.150948 10.207277 12.381635 11.535085 12.558646 41 H 11.193666 9.449172 12.122516 10.524426 11.819340 42 H 9.270611 8.448162 10.383213 9.653522 10.557833 43 H 2.929505 4.299340 4.257941 5.300048 5.282926 44 H 9.812625 8.162167 10.524291 8.998251 10.153069 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797703 0.000000 33 H 8.279477 3.311499 0.000000 34 H 9.881305 2.593543 1.778255 0.000000 35 H 8.297989 3.058455 4.283618 4.731034 0.000000 36 H 10.024100 2.492619 4.743878 4.530636 1.775885 37 H 9.105272 2.474385 4.898080 4.856640 1.774421 38 H 8.656204 4.034877 2.572571 3.479096 3.481421 39 H 10.486865 4.306812 4.508516 4.617309 3.519992 40 H 13.918068 4.511802 6.141405 4.678096 6.462063 41 H 12.964694 5.797134 6.571477 6.157615 5.546165 42 H 11.838048 4.756414 3.632102 2.540625 6.742264 43 H 6.622848 5.156466 4.671845 5.293187 5.938655 44 H 11.138440 6.907502 4.774782 5.187891 7.120400 45 H 4.583638 6.828264 6.011962 7.076037 6.644582 46 H 4.597384 5.589705 4.282903 5.827230 3.960461 47 H 2.675786 8.947619 7.746422 9.088398 8.163714 48 H 2.675809 8.059881 6.517220 8.175335 6.187933 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979975 4.815647 0.000000 39 H 3.152199 4.691204 2.393731 0.000000 40 H 4.970878 6.179644 6.022945 4.948343 0.000000 41 H 4.520045 6.286693 4.733830 2.493972 4.298048 42 H 6.246010 7.042923 4.522103 5.254208 4.318621 43 H 6.830378 5.623688 6.644686 8.319340 9.355840 44 H 7.183405 8.308057 3.708463 4.557875 6.825086 45 H 7.949739 6.655238 7.500004 9.294446 11.201732 46 H 5.631350 5.100068 4.219044 5.944190 9.440437 47 H 9.706772 8.492948 8.835926 10.724547 13.291410 48 H 7.931941 7.348885 6.309306 8.009180 11.863841 41 42 43 44 45 41 H 0.000000 42 H 6.042063 0.000000 43 H 10.463752 7.606367 0.000000 44 H 5.539897 4.166540 9.360663 0.000000 45 H 11.637187 9.364414 2.295309 10.334829 0.000000 46 H 8.426028 7.827646 4.765947 7.323187 4.294904 47 H 13.175541 11.236756 4.714735 11.497084 2.454855 48 H 10.459990 10.014475 6.315979 8.904470 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off 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 0.0627194 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9415867782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8994694943 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1512 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3447 3026. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000524 -0.000003438 -0.000002292 2 9 0.000000379 -0.000002243 -0.000000366 3 9 -0.000000361 0.000001962 0.000000426 4 8 -0.000000260 0.000001650 0.000000611 5 7 0.000000396 -0.000000836 0.000003441 6 7 -0.000000121 -0.000000425 -0.000001547 7 7 -0.000000035 0.000000634 0.000004077 8 7 0.000000220 -0.000000753 0.000005545 9 7 -0.000000463 0.000001867 -0.000000502 10 6 -0.000000062 0.000000233 0.000000190 11 6 0.000000047 -0.000000438 -0.000001699 12 6 0.000000181 -0.000001371 0.000001427 13 6 -0.000000111 0.000000638 0.000000264 14 6 -0.000000283 0.000001164 -0.000003037 15 6 0.000000383 -0.000001129 -0.000001936 16 6 0.000000137 -0.000000612 -0.000000091 17 6 -0.000000436 0.000002449 0.000000559 18 6 0.000000167 -0.000001491 -0.000001868 19 6 -0.000000025 -0.000000170 -0.000000032 20 6 -0.000000481 0.000002854 0.000000650 21 6 0.000000259 -0.000001751 0.000004117 22 6 0.000000526 -0.000003351 -0.000002089 23 6 -0.000000217 0.000001575 0.000000465 24 6 0.000000131 -0.000000785 -0.000001544 25 6 0.000000037 0.000000681 0.000005567 26 6 0.000000295 -0.000001765 -0.000001981 27 6 -0.000000184 0.000000905 -0.000000836 28 6 0.000000169 -0.000001090 -0.000001854 29 6 -0.000000239 0.000001629 -0.000000527 30 6 -0.000000081 0.000000621 -0.000001035 31 6 -0.000000202 0.000001361 -0.000000791 32 1 0.000000226 -0.000001390 -0.000002130 33 1 0.000000250 -0.000001476 0.000001556 34 1 0.000000483 -0.000002523 0.000001110 35 1 -0.000000447 0.000002164 -0.000002723 36 1 -0.000000370 0.000001711 -0.000003028 37 1 -0.000000197 0.000000709 -0.000004421 38 1 -0.000000240 0.000001773 0.000001941 39 1 -0.000000571 0.000003367 0.000000796 40 1 0.000000213 -0.000001166 -0.000000184 41 1 -0.000000705 0.000004185 0.000000935 42 1 0.000000587 -0.000002833 0.000003750 43 1 0.000000731 -0.000004368 -0.000002301 44 1 -0.000000151 0.000001616 0.000006534 45 1 0.000000474 -0.000003094 -0.000002603 46 1 -0.000000312 0.000001682 -0.000000435 47 1 0.000000264 -0.000001872 -0.000002142 48 1 -0.000000525 0.000002942 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006534 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000491 RMS 0.000000087 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 123 124 125 127 221 DE= 3.23D-11 DEPred=-2.94D-12 R=-1.10D+01 Trust test=-1.10D+01 RLast= 1.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00282 0.00347 0.00502 0.00507 0.00578 Eigenvalues --- 0.00837 0.01022 0.01204 0.01512 0.01526 Eigenvalues --- 0.01727 0.01859 0.01936 0.02085 0.02102 Eigenvalues --- 0.02151 0.02166 0.02181 0.02196 0.02206 Eigenvalues --- 0.02213 0.02221 0.02231 0.02247 0.02254 Eigenvalues --- 0.02268 0.02279 0.02288 0.02322 0.02480 Eigenvalues --- 0.02516 0.02636 0.02813 0.03691 0.03994 Eigenvalues --- 0.05030 0.05184 0.05303 0.05522 0.05623 Eigenvalues --- 0.05701 0.06008 0.06406 0.06541 0.06972 Eigenvalues --- 0.08202 0.08433 0.08460 0.09336 0.12308 Eigenvalues --- 0.14650 0.15149 0.15520 0.15904 0.15978 Eigenvalues --- 0.15987 0.16001 0.16006 0.16010 0.16014 Eigenvalues --- 0.16044 0.16111 0.16178 0.16482 0.16721 Eigenvalues --- 0.17345 0.19615 0.21541 0.22102 0.22218 Eigenvalues --- 0.22877 0.23165 0.23280 0.24082 0.24094 Eigenvalues --- 0.24660 0.24871 0.24965 0.25022 0.25106 Eigenvalues --- 0.25664 0.25890 0.26400 0.27019 0.28021 Eigenvalues --- 0.28794 0.29575 0.30144 0.31630 0.31943 Eigenvalues --- 0.32724 0.33307 0.33734 0.34509 0.34525 Eigenvalues --- 0.34599 0.34713 0.34886 0.35029 0.35250 Eigenvalues --- 0.35491 0.35497 0.35580 0.35619 0.35674 Eigenvalues --- 0.35760 0.35808 0.36067 0.36079 0.36600 Eigenvalues --- 0.37162 0.40717 0.41772 0.42366 0.42705 Eigenvalues --- 0.43004 0.43754 0.44349 0.46093 0.46656 Eigenvalues --- 0.46763 0.46993 0.47651 0.47885 0.48022 Eigenvalues --- 0.48410 0.49318 0.50071 0.50626 0.52272 Eigenvalues --- 0.52580 0.53738 0.55731 0.56577 0.61396 Eigenvalues --- 0.63949 0.67446 1.33526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.71624227D-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= 2.81758720D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003997 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 3.29769 0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 -0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 -0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91076 A14 1.92111 -0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 -0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 -0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 -0.00000 0.00000 -0.00000 -0.00000 1.91847 A33 1.90018 -0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 -0.00000 0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18401 -0.00000 0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 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2.11087 A59 2.25126 0.00000 0.00000 -0.00000 -0.00000 2.25126 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08399 -0.00000 0.00000 -0.00000 -0.00000 2.08399 A62 2.13095 0.00000 0.00000 0.00000 0.00000 2.13095 A63 2.12093 0.00000 0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 -0.00000 0.00000 0.00000 0.00000 2.08475 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00264 -0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12366 0.00000 0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 0.00000 0.00000 -0.00000 -0.00000 2.15687 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A71 2.07407 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 -0.00000 0.00000 0.00000 0.00000 2.07771 A74 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A75 2.08853 0.00000 0.00000 -0.00000 -0.00000 2.08853 A76 2.09904 -0.00000 0.00000 0.00000 0.00000 2.09904 A77 2.09560 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.849122D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763101 -1.701410 2.596215 2 9 0 -3.549696 -0.999420 1.766637 3 9 0 -6.991865 -0.956928 -1.398879 4 8 0 -0.814836 0.236351 -1.265761 5 7 0 -2.119076 2.019109 0.700581 6 7 0 1.555740 -1.052712 0.249918 7 7 0 -1.848887 2.725720 -0.421717 8 7 0 -3.658680 3.572112 0.623461 9 7 0 8.633028 0.990573 -1.670374 10 6 0 -1.514119 -0.222417 -0.134664 11 6 0 -0.878723 -1.580915 0.288769 12 6 0 -1.367056 0.817509 1.003895 13 6 0 -2.998751 -0.433051 -0.467697 14 6 0 -0.818885 -2.561888 -0.886631 15 6 0 0.489465 -1.408465 0.897819 16 6 0 -3.943044 -0.805909 0.487400 17 6 0 -3.470899 -0.247740 -1.767056 18 6 0 2.658970 -0.984280 1.074911 19 6 0 -5.286145 -0.988226 0.208259 20 6 0 -4.810062 -0.420061 -2.100277 21 6 0 -3.203659 2.529748 1.300461 22 6 0 2.417507 -1.300416 2.383296 23 6 0 -5.695407 -0.787399 -1.100589 24 6 0 3.954010 -0.573947 0.498520 25 6 0 -2.799235 3.644534 -0.422058 26 6 0 5.152206 -0.726512 1.207411 27 6 0 3.990405 -0.016959 -0.785697 28 6 0 6.357616 -0.323758 0.655646 29 6 0 5.190424 0.387298 -1.349021 30 6 0 6.379650 0.236275 -0.627165 31 6 0 7.625837 0.653153 -1.204230 32 1 0 -1.530253 -1.997700 1.061596 33 1 0 -0.312889 1.081582 1.107273 34 1 0 -1.734997 0.429395 1.952526 35 1 0 -0.160197 -2.178862 -1.666823 36 1 0 -1.815009 -2.714652 -1.308644 37 1 0 -0.436355 -3.527118 -0.546772 38 1 0 -1.012618 1.183176 -1.366223 39 1 0 -2.758063 0.032910 -2.532524 40 1 0 -5.983061 -1.274517 0.985447 41 1 0 -5.163970 -0.273775 -3.113433 42 1 0 -3.612974 2.120635 2.212706 43 1 0 3.102412 -1.307228 3.218167 44 1 0 -2.866911 4.390493 -1.200677 45 1 0 5.152737 -1.174176 2.194944 46 1 0 3.064101 0.097141 -1.335999 47 1 0 7.280642 -0.446674 1.210525 48 1 0 5.210068 0.820217 -2.342698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447607 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599964 4.266383 6.292641 0.000000 5 N 5.073720 3.506375 6.083470 2.957325 0.000000 6 N 2.560116 5.326233 8.705703 3.094931 4.810765 7 N 5.960694 4.643092 6.400544 2.824647 1.353460 8 N 7.159185 4.713558 5.975967 4.773249 2.188183 9 N 9.348064 12.813738 15.748135 9.486554 11.058348 10 C 3.851085 2.891756 5.669519 1.406714 2.467397 11 C 2.834504 3.107463 6.372443 2.392300 3.829914 12 C 3.663060 2.940565 6.368706 2.407079 1.449612 13 C 5.014761 2.369929 4.133582 2.419606 2.855134 14 C 3.920883 4.115637 6.398748 2.823809 5.019490 15 C 1.745062 4.151745 7.838942 3.014582 4.311804 16 C 5.234198 1.352264 3.588337 3.734377 3.369426 17 C 6.251244 3.613616 3.610499 2.745963 3.613208 18 C 2.534357 6.247099 9.962881 4.363028 5.655987 19 C 6.542503 2.333222 2.343790 4.864661 4.395086 20 C 7.399935 4.108188 2.353816 4.133899 4.586476 21 C 5.942799 3.576603 5.813248 4.189468 1.340496 22 C 1.715573 6.006528 10.146877 5.111293 5.867824 23 C 7.497607 3.587481 1.341089 4.989521 4.889872 24 C 3.981632 7.621991 11.115709 5.148899 6.606598 25 C 7.097840 5.188437 6.301252 4.033038 2.089244 26 C 4.705682 8.724122 12.422733 6.530641 7.788892 27 C 4.968923 8.020771 11.039465 4.835801 6.609111 28 C 6.079666 9.992280 13.521488 7.446449 8.794621 29 C 6.287191 9.381897 12.256328 6.007733 7.764822 30 C 6.759469 10.288301 13.446810 7.222772 8.784631 31 C 8.190512 11.681163 14.707394 8.451181 10.022847 32 H 2.775305 2.360465 6.079996 3.304451 4.075758 33 H 3.334629 3.904132 7.419235 2.568591 2.075251 34 H 3.345917 2.317153 6.386585 3.352810 2.059629 35 H 4.387931 4.966733 6.945258 2.534296 5.202382 36 H 4.787613 3.925368 5.467867 3.116184 5.151499 37 H 3.827568 4.629688 7.092720 3.850180 5.928581 38 H 5.212958 4.584245 6.350788 0.972465 2.488918 39 H 6.458361 4.491678 4.493329 2.328564 3.847891 40 H 6.948922 2.570448 2.608363 5.836199 5.085225 41 H 8.352748 5.191101 2.597613 4.752798 5.392162 42 H 5.822812 3.152415 5.825104 4.845600 2.128041 43 H 2.452463 6.815586 11.105595 6.150860 6.683314 44 H 8.043921 6.190501 6.756437 4.633805 3.130096 45 H 4.439358 8.714719 12.667049 7.041164 8.081426 46 H 4.898131 7.387226 10.111255 3.882070 5.891260 47 H 6.780327 10.858683 14.518051 8.493249 9.731126 48 H 7.108234 9.845363 12.366738 6.148184 8.025911 6 7 8 9 10 6 N 0.000000 7 N 5.130217 0.000000 8 N 6.979879 2.254800 0.000000 9 N 7.612525 10.697683 12.767619 0.000000 10 C 3.203331 2.980936 4.424064 10.334135 0.000000 11 C 2.491409 4.471365 5.864628 10.046104 1.558378 12 C 3.550908 2.430184 3.603346 10.352939 1.548996 13 C 4.652134 3.361864 4.203267 11.780129 1.536038 14 C 3.034502 5.407018 6.926093 10.127828 2.553807 15 C 1.297412 4.929559 6.487567 8.869533 2.546975 16 C 5.509441 4.205281 4.389355 12.885688 2.574317 17 C 5.475698 3.644493 4.510111 12.167491 2.548398 18 C 1.379280 6.027003 7.802385 6.864838 4.411143 19 C 6.842316 5.099510 4.859806 14.184086 3.864226 20 C 6.815211 4.634874 4.968085 13.523734 3.842647 21 C 6.048929 2.199934 1.323592 12.300491 3.533913 22 C 2.314152 6.502306 7.984898 7.766181 4.791648 23 C 7.380610 5.253436 5.111354 14.449564 4.328440 24 C 2.458194 6.738564 8.669398 5.389345 5.515880 25 C 6.440612 1.321886 1.355359 11.802477 4.085025 26 C 3.736009 7.974162 9.820940 4.831785 6.818736 27 C 2.841281 6.461586 8.565959 4.832362 5.546696 28 C 4.873808 8.820812 10.747326 3.509321 7.911958 29 C 4.223880 7.475293 9.609389 3.509806 6.840855 30 C 5.069603 8.599324 10.651757 2.595181 7.922408 31 C 6.470749 9.730275 11.798351 1.159990 9.243883 32 H 3.327940 4.961093 5.978709 10.940098 2.140778 33 H 2.963452 2.720347 4.198944 9.367659 2.164665 34 H 3.990547 3.305012 3.917095 10.997103 2.197728 35 H 2.808300 5.334500 7.110449 9.346986 2.829893 36 H 4.068552 5.512298 6.830486 11.091485 2.771281 37 H 3.275033 6.411619 7.883646 10.194397 3.500351 38 H 3.769293 1.992706 4.082584 9.652362 1.934924 39 H 5.246853 3.540245 4.826727 11.463743 2.713360 40 H 7.577845 5.922280 5.387355 15.027112 4.725781 41 H 7.554693 5.218437 5.569661 13.929758 4.711382 42 H 6.374816 3.227741 2.152806 12.896508 3.924950 43 H 3.356705 7.350427 8.732285 7.730811 5.807809 44 H 7.161882 2.101101 2.150378 12.001195 4.923958 45 H 4.090998 8.430827 10.131035 5.633760 7.126001 46 H 2.472336 5.646485 7.817332 5.650042 4.743988 47 H 5.836484 9.801867 11.668935 3.492021 8.899868 48 H 4.856299 7.559759 9.748113 3.492520 7.153824 11 12 13 14 15 11 C 0.000000 12 C 2.549963 0.000000 13 C 2.526728 2.528223 0.000000 14 C 1.532141 3.910870 3.075593 0.000000 15 C 1.507521 2.900498 3.870882 2.495281 0.000000 16 C 3.167042 3.088360 1.393887 3.838203 4.492067 17 C 3.566953 3.638555 1.394847 3.628169 4.912569 18 C 3.672773 4.411392 5.890102 4.293247 2.217667 19 C 4.447823 4.387821 2.448940 4.861235 5.831789 20 C 4.744528 4.798098 2.438510 4.689334 6.168510 21 C 4.829741 2.528404 3.456378 6.032850 5.413946 22 C 3.915463 4.550964 6.181937 4.770531 2.436321 23 C 5.075474 5.073382 2.792502 5.193752 6.529319 24 C 4.940980 5.523160 7.020991 5.352670 3.585935 25 C 5.612393 3.475133 4.082718 6.531255 6.171745 26 C 6.160033 6.702701 8.326476 6.588440 4.722505 27 C 5.225786 5.709761 7.008749 5.442070 4.126391 28 C 7.353886 7.816287 9.424196 7.673983 5.972473 29 C 6.587166 6.980103 8.277215 6.709940 5.511086 30 C 7.538242 7.937862 9.403608 7.727610 6.302779 31 C 8.918948 9.261477 10.705335 9.041608 7.719888 32 H 1.093373 2.820526 2.635024 2.149406 2.110281 33 H 2.842359 1.091646 3.462441 4.184084 2.624496 34 H 2.746387 1.088996 2.863279 4.224672 3.072193 35 H 2.167524 4.191358 3.541631 1.090540 2.755533 36 H 2.171111 4.245545 2.704467 1.092564 3.447493 37 H 2.163683 4.706012 4.018131 1.092475 2.726293 38 H 3.224457 2.424210 2.713718 3.780615 3.754830 39 H 3.754470 3.880303 2.130390 3.633504 4.938751 40 H 5.160767 5.067979 3.424295 5.641872 6.474505 41 H 5.625561 5.706123 3.422494 5.392020 7.024173 42 H 4.987898 2.864177 3.752750 6.272068 5.568975 43 H 4.950324 5.421591 7.181502 5.813786 3.495962 44 H 6.467538 4.458241 4.880698 7.254560 7.021173 45 H 6.338568 6.920485 8.607304 6.861641 4.845981 46 H 4.582750 5.062528 6.147620 4.727573 3.726331 47 H 8.289232 8.742056 10.415496 8.629863 6.866069 48 H 7.054320 7.379584 8.512992 7.064492 6.144272 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630504 6.796659 0.000000 19 C 1.383863 2.783039 7.992244 0.000000 20 C 2.756205 1.390714 8.135515 2.424625 0.000000 21 C 3.512031 4.146748 6.838837 4.231524 4.779845 22 C 6.655492 7.280583 1.367523 8.010899 8.550743 23 C 2.364916 2.384082 8.635229 1.385969 1.384973 24 C 7.900468 7.769718 1.475712 9.253991 9.142559 25 C 4.684213 4.172524 7.311555 5.295705 4.835367 26 C 9.124051 9.134255 2.510025 10.489326 10.501499 27 C 8.073589 7.529103 2.484007 9.380069 8.907235 28 C 10.313311 10.122993 3.780483 11.671283 11.503105 29 C 9.392360 8.694627 3.763632 10.680622 10.061109 30 C 10.434866 9.928089 4.269692 11.759597 11.305330 31 C 11.782592 11.147463 5.704860 13.092308 12.514242 32 H 2.751659 3.850940 4.310081 3.981701 4.821155 33 H 4.138224 4.472348 3.619500 5.461283 5.724323 34 H 2.923704 4.160188 4.698471 4.202710 5.157791 35 H 4.564604 3.834062 4.109968 5.586492 4.990241 36 H 3.376034 3.006288 5.356493 4.162970 3.855148 37 H 4.557561 4.631616 4.321680 5.525985 5.585382 38 H 3.997471 2.872514 4.912999 5.045494 4.186858 39 H 3.350781 1.082977 6.587299 3.865981 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409944 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413251 4.633345 7.090300 4.059843 5.146841 43 H 7.572771 8.317655 2.212348 8.917914 9.574975 44 H 5.568685 4.711559 8.037527 6.063696 5.265599 45 H 9.261996 9.535347 2.740330 10.627876 10.875430 46 H 7.296600 6.558276 2.673216 8.560921 7.928055 47 H 11.252693 11.158011 4.654811 12.618318 12.535838 48 H 9.717675 8.765335 4.630806 10.952093 10.099508 21 22 23 24 25 21 C 0.000000 22 C 6.887685 0.000000 23 C 4.793466 8.844209 0.000000 24 C 7.842720 2.537908 9.783351 0.000000 25 C 2.091262 7.716019 5.337625 8.015570 0.000000 26 C 8.968409 3.031608 11.090594 1.400527 9.218819 27 C 7.911532 3.763481 9.721507 1.400277 7.722563 28 C 9.998814 4.411700 12.189122 2.421695 10.037765 29 C 9.059276 4.946477 10.951847 2.422007 8.677759 30 C 10.040696 5.207962 12.127615 2.794165 9.793377 31 C 11.272669 6.619174 13.399308 4.229355 10.873926 32 H 4.832715 4.221127 4.846481 5.693968 5.970457 33 H 3.238991 3.841512 6.110585 4.617118 3.884520 34 H 2.644549 4.518971 5.146547 5.956981 4.136226 35 H 6.343378 4.880542 5.735446 4.918451 6.513518 36 H 6.019926 5.791777 4.337635 6.413271 6.495690 37 H 6.910562 4.657041 5.955704 5.393436 7.551910 38 H 3.704743 5.656225 5.087459 5.588572 3.184609 39 H 4.596143 7.261513 3.369174 7.389684 4.183252 40 H 4.721943 8.516114 2.161383 9.973629 6.026183 41 H 5.584355 9.420553 2.144243 9.811925 5.309296 42 H 1.080325 6.935373 4.875562 8.213309 3.150622 43 H 7.626697 1.079884 9.814453 2.942686 8.520599 44 H 3.135517 8.553151 5.900929 8.605690 1.080409 45 H 9.184144 2.744612 11.344266 2.162192 9.659323 46 H 7.221725 4.025469 8.807203 2.146568 6.913610 47 H 10.898979 5.074874 13.184658 3.404355 11.000329 48 H 9.326624 5.884769 11.093091 3.404982 8.707156 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719991 3.720293 2.453951 2.454155 1.435191 32 H 6.803855 6.149268 8.073746 7.527735 8.391015 33 H 5.757299 4.827884 6.831880 6.066453 6.965120 34 H 7.023167 6.362179 8.230402 7.672251 8.517018 35 H 6.212259 4.762112 7.163600 5.942669 7.048644 36 H 7.669767 6.422917 8.738800 7.661580 8.736408 37 H 6.492500 5.654600 7.606929 6.901224 7.786367 38 H 6.948061 5.177603 7.789683 6.253914 7.489223 39 H 8.782721 6.971063 9.663708 8.043924 9.336464 40 H 11.150953 10.207274 12.381641 11.535083 12.558648 41 H 11.193666 9.449175 12.122517 10.524431 11.819343 42 H 9.270666 8.448142 10.383264 9.653505 10.557851 43 H 2.929510 4.299332 4.257944 5.300040 5.282922 44 H 9.812689 8.162146 10.524353 8.998234 10.153095 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797703 0.000000 33 H 8.279490 3.311502 0.000000 34 H 9.881314 2.593543 1.778255 0.000000 35 H 8.297989 3.058455 4.283622 4.731034 0.000000 36 H 10.024100 2.492618 4.743882 4.530636 1.775885 37 H 9.105264 2.474385 4.898084 4.856640 1.774421 38 H 8.656215 4.034876 2.572571 3.479096 3.481420 39 H 10.486870 4.306808 4.508516 4.617308 3.519984 40 H 13.918071 4.511794 6.141409 4.678099 6.462052 41 H 12.964698 5.797128 6.571480 6.157617 5.546150 42 H 11.838066 4.756412 3.632103 2.540626 6.742261 43 H 6.622844 5.156465 4.671891 5.293224 5.938644 44 H 11.138468 6.907499 4.774783 5.187891 7.120395 45 H 4.583638 6.828252 6.012033 7.076092 6.644540 46 H 4.597384 5.589715 4.282845 5.827188 3.960522 47 H 2.675785 8.947611 7.746479 9.088443 8.163682 48 H 2.675809 8.059890 6.517182 8.175305 6.187975 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979976 4.815646 0.000000 39 H 3.152194 4.691198 2.393731 0.000000 40 H 4.970865 6.179632 6.022949 4.948343 0.000000 41 H 4.520031 6.286679 4.733833 2.493972 4.298048 42 H 6.246005 7.042921 4.522102 5.254205 4.318626 43 H 6.830365 5.623659 6.644713 8.319350 9.355850 44 H 7.183400 8.308053 3.708462 4.557871 6.825091 45 H 7.949697 6.655170 7.500042 9.294449 11.201739 46 H 5.631398 5.100129 4.219008 5.944190 9.440429 47 H 9.706741 8.492895 8.835961 10.724553 13.291419 48 H 7.931979 7.348930 6.309284 8.009183 11.863836 41 42 43 44 45 41 H 0.000000 42 H 6.042064 0.000000 43 H 10.463759 7.606418 0.000000 44 H 5.539901 4.166539 9.360717 0.000000 45 H 11.637184 9.364496 2.295326 10.334919 0.000000 46 H 8.426032 7.827590 4.765936 7.323120 4.294904 47 H 13.175541 11.236828 4.714742 11.497170 2.454856 48 H 10.459996 10.014433 6.315969 8.904419 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627193 0.0596626 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9403642059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8982469380 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2801 2462. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2047 93. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 4 cycles NFock= 4 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 0.000000631 -0.000003674 -0.000002365 2 9 0.000000411 -0.000002217 -0.000000504 3 9 -0.000000397 0.000002026 0.000000473 4 8 -0.000000352 0.000001989 0.000000546 5 7 0.000000229 -0.000000957 0.000003742 6 7 -0.000000336 -0.000000756 -0.000001370 7 7 -0.000000220 0.000000569 0.000004137 8 7 0.000000239 -0.000000322 0.000005637 9 7 -0.000001315 0.000001634 -0.000000094 10 6 -0.000000240 0.000000277 0.000000086 11 6 0.000000085 -0.000000922 -0.000001771 12 6 -0.000000027 -0.000001199 0.000001357 13 6 -0.000000099 0.000000778 0.000000283 14 6 -0.000000373 0.000001176 -0.000002852 15 6 0.000000700 -0.000000694 -0.000002189 16 6 0.000000215 -0.000000514 -0.000000053 17 6 -0.000000280 0.000002364 0.000000564 18 6 0.000000189 -0.000001530 -0.000001976 19 6 0.000000011 -0.000000133 -0.000000104 20 6 -0.000000510 0.000002880 0.000000621 21 6 0.000000551 -0.000002544 0.000004346 22 6 0.000000461 -0.000003039 -0.000001855 23 6 -0.000000220 0.000001508 0.000000505 24 6 0.000000034 -0.000000751 -0.000001639 25 6 0.000000216 0.000000697 0.000005066 26 6 0.000000310 -0.000001934 -0.000001936 27 6 -0.000000234 0.000000931 -0.000000646 28 6 0.000000201 -0.000001057 -0.000001600 29 6 -0.000000379 0.000001552 -0.000000657 30 6 -0.000000159 0.000000644 -0.000001028 31 6 0.000000930 0.000001693 -0.000001314 32 1 0.000000195 -0.000001342 -0.000002092 33 1 0.000000352 -0.000001627 0.000001554 34 1 0.000000493 -0.000002468 0.000001153 35 1 -0.000000380 0.000002205 -0.000002761 36 1 -0.000000376 0.000001741 -0.000003021 37 1 -0.000000200 0.000000724 -0.000004420 38 1 -0.000000209 0.000001609 0.000001928 39 1 -0.000000646 0.000003367 0.000000824 40 1 0.000000172 -0.000001153 -0.000000199 41 1 -0.000000721 0.000004215 0.000000956 42 1 0.000000592 -0.000002834 0.000003730 43 1 0.000000693 -0.000004298 -0.000002310 44 1 -0.000000144 0.000001717 0.000006482 45 1 0.000000461 -0.000003000 -0.000002648 46 1 -0.000000312 0.000001577 -0.000000475 47 1 0.000000257 -0.000001767 -0.000002111 48 1 -0.000000501 0.000002858 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006482 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 0.000001109 RMS 0.000000156 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 124 125 127 222 DE= 2.86D-11 DEPred=-3.85D-11 R=-7.44D-01 Trust test=-7.44D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00298 0.00365 0.00499 0.00506 0.00570 Eigenvalues --- 0.00830 0.01011 0.01204 0.01507 0.01514 Eigenvalues --- 0.01726 0.01857 0.01925 0.02085 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02213 0.02222 0.02230 0.02245 0.02254 Eigenvalues --- 0.02268 0.02279 0.02288 0.02323 0.02481 Eigenvalues --- 0.02517 0.02619 0.02794 0.03690 0.03981 Eigenvalues --- 0.05019 0.05179 0.05323 0.05523 0.05622 Eigenvalues --- 0.05701 0.06006 0.06397 0.06540 0.06962 Eigenvalues --- 0.08198 0.08433 0.08440 0.09334 0.12302 Eigenvalues --- 0.14648 0.15152 0.15512 0.15904 0.15980 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16043 0.16110 0.16185 0.16481 0.16752 Eigenvalues --- 0.17362 0.19613 0.21615 0.22114 0.22216 Eigenvalues --- 0.22877 0.23161 0.23282 0.24087 0.24095 Eigenvalues --- 0.24647 0.24864 0.24939 0.25024 0.25121 Eigenvalues --- 0.25691 0.25888 0.26406 0.27016 0.28017 Eigenvalues --- 0.28793 0.29574 0.30118 0.31629 0.31926 Eigenvalues --- 0.32724 0.33300 0.33736 0.34509 0.34525 Eigenvalues --- 0.34599 0.34715 0.34887 0.35033 0.35249 Eigenvalues --- 0.35492 0.35497 0.35580 0.35618 0.35674 Eigenvalues --- 0.35759 0.35808 0.36068 0.36078 0.36600 Eigenvalues --- 0.37170 0.40723 0.41764 0.42343 0.42701 Eigenvalues --- 0.43001 0.43756 0.44347 0.46094 0.46657 Eigenvalues --- 0.46776 0.47001 0.47647 0.47886 0.48031 Eigenvalues --- 0.48441 0.49325 0.50074 0.50644 0.52276 Eigenvalues --- 0.52594 0.53746 0.55725 0.56581 0.61425 Eigenvalues --- 0.63954 0.67813 1.33757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-2.58256639D-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= 2.97772704D-03 Quartic linear search produced a step of -0.73743. Iteration 1 RMS(Cart)= 0.00003837 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 -0.00000 0.00000 -0.00000 2.55541 R4 2.53429 0.00000 -0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 0.00000 -0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 -0.00000 0.00000 0.00000 2.61512 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 2.58424 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 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1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 -0.00000 0.00000 1.91104 A5 2.26772 -0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 -0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91076 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 0.00000 -0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 -0.00000 -0.00000 0.00000 -0.00000 1.96070 A17 1.85604 0.00000 -0.00000 0.00000 0.00000 1.85604 A18 1.92595 0.00000 0.00000 -0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13064 0.00000 0.00000 -0.00000 0.00000 -3.13064 D102 0.02405 0.00000 -0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 0.00000 0.00000 -0.00000 0.00000 0.00933 D104 -3.11917 -0.00000 -0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 -0.00000 -0.00000 0.00000 -0.00000 3.13281 D106 -0.00623 -0.00000 -0.00000 0.00000 -0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 -0.00000 0.00000 0.00000 3.13695 D109 -0.00523 -0.00000 -0.00000 0.00000 -0.00000 -0.00523 D110 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12347 0.00000 0.00000 0.00000 0.00000 3.12347 D112 -0.01142 0.00000 0.00000 0.00000 0.00000 -0.01142 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 3.14002 -0.00000 -0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 0.00000 -0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 -0.00000 0.00000 -0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 -0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 -0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.544157D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763100 -1.701391 2.596217 2 9 0 -3.549703 -0.999449 1.766625 3 9 0 -6.991862 -0.956914 -1.398901 4 8 0 -0.814833 0.236363 -1.265746 5 7 0 -2.119082 2.019101 0.700605 6 7 0 1.555743 -1.052720 0.249914 7 7 0 -1.848880 2.725725 -0.421682 8 7 0 -3.658686 3.572104 0.623483 9 7 0 8.633030 0.990553 -1.670394 10 6 0 -1.514121 -0.222417 -0.134657 11 6 0 -0.878721 -1.580918 0.288767 12 6 0 -1.367066 0.817498 1.003912 13 6 0 -2.998751 -0.433050 -0.467699 14 6 0 -0.818882 -2.561882 -0.886639 15 6 0 0.489467 -1.408465 0.897817 16 6 0 -3.943047 -0.805921 0.487389 17 6 0 -3.470895 -0.247721 -1.767058 18 6 0 2.658971 -0.984275 1.074909 19 6 0 -5.286147 -0.988235 0.208242 20 6 0 -4.810056 -0.420037 -2.100285 21 6 0 -3.203674 2.529731 1.300477 22 6 0 2.417505 -1.300395 2.383297 23 6 0 -5.695405 -0.787389 -1.100605 24 6 0 3.954011 -0.573948 0.498515 25 6 0 -2.799229 3.644539 -0.422024 26 6 0 5.152201 -0.726452 1.207431 27 6 0 3.990415 -0.017026 -0.785731 28 6 0 6.357611 -0.323704 0.655662 29 6 0 5.190433 0.387223 -1.349059 30 6 0 6.379653 0.236263 -0.627178 31 6 0 7.625839 0.653136 -1.204247 32 1 0 -1.530250 -1.997709 1.061593 33 1 0 -0.312899 1.081570 1.107299 34 1 0 -1.735012 0.429377 1.952538 35 1 0 -0.160196 -2.178849 -1.666829 36 1 0 -1.815006 -2.714646 -1.308652 37 1 0 -0.436348 -3.527113 -0.546787 38 1 0 -1.012612 1.183189 -1.366197 39 1 0 -2.758057 0.032940 -2.532519 40 1 0 -5.983066 -1.274537 0.985423 41 1 0 -5.163962 -0.273736 -3.113440 42 1 0 -3.613000 2.120607 2.212711 43 1 0 3.102407 -1.307198 3.218171 44 1 0 -2.866896 4.390508 -1.200636 45 1 0 5.152727 -1.174062 2.194989 46 1 0 3.064116 0.097027 -1.336051 47 1 0 7.280631 -0.446570 1.210563 48 1 0 5.210084 0.820091 -2.342759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447607 0.000000 3 F 8.755264 4.676626 0.000000 4 O 4.599948 4.266382 6.292641 0.000000 5 N 5.073695 3.506383 6.083467 2.957323 0.000000 6 N 2.560116 5.326239 8.705706 3.094930 4.810774 7 N 5.960664 4.643103 6.400550 2.824646 1.353460 8 N 7.159163 4.713571 5.975960 4.773244 2.188183 9 N 9.348066 12.813750 15.748130 9.486551 11.058366 10 C 3.851074 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107461 6.372449 2.392300 3.829914 12 C 3.663038 2.940566 6.368703 2.407079 1.449612 13 C 5.014758 2.369928 4.133583 2.419606 2.855135 14 C 3.920893 4.115628 6.398752 2.823812 5.019490 15 C 1.745063 4.151748 7.838948 3.014575 4.311801 16 C 5.234199 1.352264 3.588337 3.734376 3.369430 17 C 6.251243 3.613616 3.610499 2.745964 3.613203 18 C 2.534357 6.247106 9.962884 4.363019 5.655985 19 C 6.542508 2.333222 2.343790 4.864661 4.395087 20 C 7.399937 4.108187 2.353817 4.133900 4.586471 21 C 5.942780 3.576611 5.813235 4.189463 1.340496 22 C 1.715573 6.006532 10.146881 5.111277 5.867805 23 C 7.497612 3.587481 1.341089 4.989522 4.889870 24 C 3.981633 7.622000 11.115710 5.148893 6.606604 25 C 7.097812 5.188451 6.301256 4.033034 2.089245 26 C 4.705682 8.724124 12.422735 6.530628 7.788870 27 C 4.968925 8.020788 11.039464 4.835806 6.609157 28 C 6.079666 9.992284 13.521487 7.446438 8.794606 29 C 6.287193 9.381915 12.256325 6.007739 7.764868 30 C 6.759471 10.288313 13.446808 7.222769 8.784647 31 C 8.190514 11.681175 14.707390 8.451179 10.022865 32 H 2.775307 2.360463 6.080008 3.304453 4.075758 33 H 3.334595 3.904132 7.419232 2.568590 2.075250 34 H 3.345902 2.317155 6.386581 3.352810 2.059629 35 H 4.387939 4.966724 6.945255 2.534298 5.202381 36 H 4.787621 3.925353 5.467870 3.116190 5.151499 37 H 3.827586 4.629680 7.092728 3.850182 5.928581 38 H 5.212934 4.584246 6.350790 0.972465 2.488914 39 H 6.458358 4.491678 4.493329 2.328565 3.847885 40 H 6.948929 2.570448 2.608363 5.836198 5.085228 41 H 8.352751 5.191101 2.597613 4.752799 5.392155 42 H 5.822800 3.152419 5.825082 4.845594 2.128041 43 H 2.452462 6.815589 11.105599 6.150842 6.683289 44 H 8.043891 6.190517 6.756447 4.633802 3.130097 45 H 4.439357 8.714715 12.667053 7.041147 8.081379 46 H 4.898134 7.387250 10.111253 3.882088 5.891340 47 H 6.780326 10.858683 14.518051 8.493235 9.731095 48 H 7.108236 9.845386 12.366733 6.148196 8.025981 6 7 8 9 10 6 N 0.000000 7 N 5.130219 0.000000 8 N 6.979887 2.254800 0.000000 9 N 7.612525 10.697689 12.767637 0.000000 10 C 3.203336 2.980938 4.424062 10.334140 0.000000 11 C 2.491409 4.471367 5.864629 10.046103 1.558379 12 C 3.550921 2.430184 3.603346 10.352960 1.548996 13 C 4.652137 3.361871 4.203266 11.780130 1.536037 14 C 3.034496 5.407021 6.926092 10.127818 2.553807 15 C 1.297412 4.929551 6.487565 8.869533 2.546974 16 C 5.509446 4.205291 4.389360 12.885692 2.574316 17 C 5.475700 3.644496 4.510101 12.167484 2.548399 18 C 1.379280 6.026990 7.802382 6.864839 4.411142 19 C 6.842321 5.099520 4.859809 14.184088 3.864225 20 C 6.815213 4.634877 4.968073 13.523725 3.842647 21 C 6.048941 2.199934 1.323592 12.300517 3.533910 22 C 2.314152 6.502277 7.984879 7.766183 4.791640 23 C 7.380613 5.253443 5.111348 14.449560 4.328439 24 C 2.458194 6.738558 8.669402 5.389345 5.515882 25 C 6.440615 1.321886 1.355359 11.802484 4.085026 26 C 3.736014 7.974125 9.820911 4.831786 6.818731 27 C 2.841276 6.461624 8.566007 4.832362 5.546710 28 C 4.873811 8.820782 10.747305 3.509321 7.911955 29 C 4.223876 7.475330 9.609438 3.509805 6.840868 30 C 5.069603 8.599326 10.651772 2.595181 7.922413 31 C 6.470749 9.730280 11.798368 1.159990 9.243889 32 H 3.327939 4.961095 5.978712 10.940097 2.140779 33 H 2.963465 2.720343 4.198944 9.367684 2.164664 34 H 3.990565 3.305011 3.917096 10.997129 2.197729 35 H 2.808295 5.334501 7.110445 9.346975 2.829892 36 H 4.068547 5.512305 6.830485 11.091475 2.771281 37 H 3.275024 6.411621 7.883646 10.194381 3.500351 38 H 3.769291 1.992704 4.082578 9.652361 1.934924 39 H 5.246853 3.540244 4.826713 11.463732 2.713361 40 H 7.577850 5.922291 5.387362 15.027117 4.725781 41 H 7.554694 5.218438 5.569644 13.929745 4.711382 42 H 6.374831 3.227741 2.152807 12.896542 3.924945 43 H 3.356706 7.350391 8.732261 7.730816 5.807799 44 H 7.161882 2.101101 2.150378 12.001194 4.923960 45 H 4.091006 8.430766 10.130978 5.633760 7.125990 46 H 2.472326 5.646562 7.817417 5.650042 4.744012 47 H 5.836489 9.801819 11.668893 3.492022 8.899861 48 H 4.856293 7.559825 9.748192 3.492520 7.153842 11 12 13 14 15 11 C 0.000000 12 C 2.549963 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910870 3.075593 0.000000 15 C 1.507521 2.900497 3.870883 2.495282 0.000000 16 C 3.167044 3.088359 1.393887 3.838198 4.492070 17 C 3.566959 3.638552 1.394847 3.628175 4.912571 18 C 3.672774 4.411395 5.890103 4.293248 2.217667 19 C 4.447827 4.387819 2.448940 4.861233 5.831794 20 C 4.744535 4.798094 2.438510 4.689341 6.168513 21 C 4.829741 2.528403 3.456372 6.032847 5.413946 22 C 3.915464 4.550951 6.181934 4.770538 2.436321 23 C 5.075479 5.073379 2.792502 5.193755 6.529324 24 C 4.940980 5.523171 7.020992 5.352667 3.585935 25 C 5.612395 3.475133 4.082723 6.531257 6.171738 26 C 6.160038 6.702689 8.326474 6.588456 4.722509 27 C 5.225781 5.709803 7.008756 5.442041 4.126387 28 C 7.353890 7.816282 9.424193 7.673994 5.972475 29 C 6.587161 6.980144 8.277221 6.709912 5.511083 30 C 7.538242 7.937880 9.403610 7.727602 6.302779 31 C 8.918948 9.261497 10.705336 9.041600 7.719888 32 H 1.093373 2.820523 2.635032 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184083 2.624490 34 H 2.746389 1.088997 2.863278 4.224672 3.072199 35 H 2.167524 4.191359 3.541627 1.090540 2.755534 36 H 2.171110 4.245544 2.704466 1.092564 3.447494 37 H 2.163683 4.706012 4.018133 1.092475 2.726295 38 H 3.224457 2.424208 2.713720 3.780618 3.754820 39 H 3.754477 3.880301 2.130390 3.633515 4.938752 40 H 5.160769 5.067978 3.424295 5.641868 6.474511 41 H 5.625569 5.706119 3.422494 5.392029 7.024176 42 H 4.987898 2.864177 3.752741 6.272063 5.568979 43 H 4.950324 5.421574 7.181497 5.813794 3.495962 44 H 6.467540 4.458241 4.880706 7.254563 7.021165 45 H 6.338578 6.920454 8.607299 6.861675 4.845987 46 H 4.582739 5.062597 6.147632 4.727520 3.726324 47 H 8.289238 8.742039 10.415490 8.629884 6.866073 48 H 7.054312 7.379642 8.513001 7.064450 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630508 6.796656 0.000000 19 C 1.383864 2.783039 7.992248 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512031 4.146735 6.838840 4.231519 4.779830 22 C 6.655494 7.280579 1.367523 8.010903 8.550742 23 C 2.364916 2.384082 8.635232 1.385969 1.384973 24 C 7.900473 7.769715 1.475712 9.253995 9.142556 25 C 4.684223 4.172522 7.311544 5.295715 4.835366 26 C 9.124051 9.134251 2.510026 10.489328 10.501497 27 C 8.073599 7.529101 2.484007 9.380076 8.907231 28 C 10.313313 10.122987 3.780484 11.671285 11.503100 29 C 9.392370 8.694624 3.763632 10.680628 10.061104 30 C 10.434872 9.928084 4.269693 11.759601 11.305325 31 C 11.782598 11.147457 5.704861 13.092311 12.514235 32 H 2.751666 3.850952 4.310081 3.981710 4.821167 33 H 4.138223 4.472346 3.619499 5.461281 5.724320 34 H 2.923703 4.160185 4.698482 4.202708 5.157787 35 H 4.564598 3.834062 4.109968 5.586486 4.990241 36 H 3.376026 3.006297 5.356493 4.162965 3.855158 37 H 4.557559 4.631625 4.321681 5.525986 5.585392 38 H 3.997473 2.872516 4.912985 5.045497 4.186860 39 H 3.350781 1.082977 6.587295 3.865980 2.145394 40 H 2.151584 3.865424 8.647373 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413244 4.633328 7.090311 4.059829 5.146819 43 H 7.572772 8.317649 2.212349 8.917917 9.574973 44 H 5.568698 4.711562 8.037511 6.063710 5.265604 45 H 9.261994 9.535343 2.740332 10.627878 10.875430 46 H 7.296615 6.558276 2.673216 8.560930 7.928052 47 H 11.252692 11.158005 4.654811 12.618318 12.535834 48 H 9.717688 8.765332 4.630806 10.952100 10.099501 21 22 23 24 25 21 C 0.000000 22 C 6.887672 0.000000 23 C 4.793454 8.844211 0.000000 24 C 7.842731 2.537909 9.783352 0.000000 25 C 2.091263 7.715991 5.337630 8.015565 0.000000 26 C 8.968391 3.031606 11.090595 1.400527 9.218781 27 C 7.911583 3.763485 9.721508 1.400276 7.722604 28 C 9.998803 4.411699 12.189121 2.421695 10.037733 29 C 9.059328 4.946481 10.951846 2.422008 8.677800 30 C 10.040717 5.207964 12.127614 2.794166 9.793381 31 C 11.272693 6.619177 13.399306 4.229356 10.873933 32 H 4.832715 4.221127 4.846493 5.693968 5.970460 33 H 3.238992 3.841489 6.110582 4.617129 3.884518 34 H 2.644549 4.518968 5.146544 5.956999 4.136227 35 H 6.343374 4.880548 5.735444 4.918448 6.513516 36 H 6.019921 5.791783 4.337638 6.413268 6.495694 37 H 6.910560 4.657053 5.955710 5.393431 7.551912 38 H 3.704737 5.656201 5.087462 5.588563 3.184604 39 H 4.596128 7.261507 3.369174 7.389679 4.183244 40 H 4.721941 8.516121 2.161383 9.973636 6.026196 41 H 5.584337 9.420552 2.144243 9.811920 5.309290 42 H 1.080325 6.935370 4.875542 8.213328 3.150623 43 H 7.626679 1.079884 9.814455 2.942688 8.520565 44 H 3.135518 8.553119 5.900939 8.605679 1.080409 45 H 9.184099 2.744605 11.344268 2.162193 9.659258 46 H 7.221809 4.025475 8.807204 2.146568 6.913690 47 H 10.898950 5.074871 13.184656 3.404355 11.000277 48 H 9.326701 5.884774 11.093089 3.404982 8.707228 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803860 6.149264 8.073749 7.527731 8.391015 33 H 5.757281 4.827938 6.831872 6.066505 6.965142 34 H 7.023164 6.362225 8.230405 7.672296 8.517043 35 H 6.212277 4.762078 7.163612 5.942638 7.048636 36 H 7.669782 6.422890 8.738811 7.661554 8.736401 37 H 6.492523 5.654558 7.606944 6.901184 7.786355 38 H 6.948036 5.177619 7.789662 6.253929 7.489219 39 H 8.782715 6.971058 9.663701 8.043917 9.336456 40 H 11.150957 10.207283 12.381645 11.535092 12.558655 41 H 11.193663 9.449166 12.122511 10.524420 11.819333 42 H 9.270657 8.448198 10.383263 9.653563 10.557880 43 H 2.929504 4.299340 4.257942 5.300048 5.282927 44 H 9.812643 8.162181 10.524313 8.998270 10.153091 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797702 0.000000 33 H 8.279515 3.311494 0.000000 34 H 9.881341 2.593542 1.778255 0.000000 35 H 8.297979 3.058455 4.283624 4.731037 0.000000 36 H 10.024092 2.492618 4.743880 4.530633 1.775885 37 H 9.105251 2.474386 4.898081 4.856642 1.774421 38 H 8.656213 4.034877 2.572568 3.479094 3.481422 39 H 10.486861 4.306819 4.508514 4.617307 3.519988 40 H 13.918077 4.511801 6.141407 4.678097 6.462046 41 H 12.964687 5.797142 6.571476 6.157613 5.546153 42 H 11.838099 4.756411 3.632107 2.540627 6.742256 43 H 6.622849 5.156466 4.671864 5.293217 5.938651 44 H 11.138467 6.907504 4.774781 5.187892 7.120394 45 H 4.583638 6.828262 6.011989 7.076069 6.644576 46 H 4.597384 5.589706 4.282933 5.827256 3.960457 47 H 2.675786 8.947616 7.746456 9.088434 8.163705 48 H 2.675809 8.059882 6.517255 8.175365 6.187926 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979984 4.815648 0.000000 39 H 3.152210 4.691209 2.393733 0.000000 40 H 4.970856 6.179632 6.022951 4.948342 0.000000 41 H 4.520045 6.286692 4.733835 2.493972 4.298048 42 H 6.245995 7.042918 4.522096 5.254188 4.318616 43 H 6.830372 5.623675 6.644685 8.319342 9.355856 44 H 7.183408 8.308056 3.708459 4.557867 6.825108 45 H 7.949730 6.655219 7.500006 9.294444 11.201742 46 H 5.631349 5.100056 4.219049 5.944186 9.440441 47 H 9.706762 8.492926 8.835932 10.724545 13.291421 48 H 7.931937 7.348869 6.309315 8.009175 11.863846 41 42 43 44 45 41 H 0.000000 42 H 6.042040 0.000000 43 H 10.463756 7.606411 0.000000 44 H 5.539901 4.166540 9.360677 0.000000 45 H 11.637185 9.364461 2.295308 10.334846 0.000000 46 H 8.426022 7.827674 4.765947 7.323197 4.294904 47 H 13.175536 11.236810 4.714735 11.497108 2.454855 48 H 10.459982 10.014512 6.315980 8.904489 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off 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 0.0627192 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9404605096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8983432433 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.000003 -0.000001 -0.000005 Rot= 1.000000 0.000012 0.000003 -0.000005 Ang= 0.00 deg. B after Tr= -0.000000 -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 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3059 1963. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3447 3026. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000536 -0.000003535 -0.000002301 2 9 0.000000373 -0.000002253 -0.000000428 3 9 -0.000000348 0.000002010 0.000000461 4 8 -0.000000289 0.000001652 0.000000582 5 7 0.000000171 -0.000000810 0.000003238 6 7 0.000000188 -0.000000351 -0.000001585 7 7 -0.000000036 0.000000495 0.000004148 8 7 0.000000242 -0.000000714 0.000005705 9 7 -0.000000229 0.000001981 -0.000000600 10 6 -0.000000063 0.000000112 0.000000140 11 6 -0.000000035 -0.000000340 -0.000001730 12 6 0.000000207 -0.000001281 0.000001490 13 6 -0.000000118 0.000000682 0.000000212 14 6 -0.000000280 0.000001109 -0.000003048 15 6 0.000000092 -0.000001331 -0.000001845 16 6 0.000000126 -0.000000570 -0.000000015 17 6 -0.000000377 0.000002359 0.000000627 18 6 0.000000280 -0.000001596 -0.000001790 19 6 0.000000070 -0.000000157 0.000000078 20 6 -0.000000473 0.000002876 0.000000655 21 6 0.000000448 -0.000001743 0.000004142 22 6 0.000000503 -0.000003097 -0.000002185 23 6 -0.000000284 0.000001569 0.000000338 24 6 0.000000081 -0.000000774 -0.000001537 25 6 0.000000051 0.000000554 0.000005544 26 6 0.000000250 -0.000001820 -0.000002072 27 6 -0.000000160 0.000000938 -0.000000762 28 6 0.000000134 -0.000001082 -0.000001655 29 6 -0.000000390 0.000001582 -0.000000592 30 6 -0.000000222 0.000000590 -0.000000988 31 6 -0.000000230 0.000001327 -0.000000783 32 1 0.000000187 -0.000001328 -0.000002166 33 1 0.000000329 -0.000001493 0.000001616 34 1 0.000000470 -0.000002556 0.000001097 35 1 -0.000000434 0.000002173 -0.000002719 36 1 -0.000000370 0.000001728 -0.000003021 37 1 -0.000000199 0.000000697 -0.000004418 38 1 -0.000000257 0.000001818 0.000001879 39 1 -0.000000553 0.000003361 0.000000783 40 1 0.000000183 -0.000001151 -0.000000186 41 1 -0.000000711 0.000004197 0.000000942 42 1 0.000000575 -0.000002817 0.000003740 43 1 0.000000687 -0.000004309 -0.000002311 44 1 -0.000000144 0.000001629 0.000006536 45 1 0.000000490 -0.000003066 -0.000002628 46 1 -0.000000269 0.000001639 -0.000000446 47 1 0.000000288 -0.000001829 -0.000002148 48 1 -0.000000489 0.000002926 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006536 RMS 0.000001802 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 0.000000043 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 125 127 223 DE= -3.05D-11 DEPred=-2.54D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00286 0.00351 0.00500 0.00506 0.00571 Eigenvalues --- 0.00834 0.01019 0.01204 0.01510 0.01514 Eigenvalues --- 0.01725 0.01858 0.01927 0.02085 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02213 0.02221 0.02231 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02481 Eigenvalues --- 0.02517 0.02625 0.02800 0.03688 0.03985 Eigenvalues --- 0.05025 0.05181 0.05312 0.05522 0.05622 Eigenvalues --- 0.05701 0.06008 0.06402 0.06540 0.06965 Eigenvalues --- 0.08198 0.08433 0.08455 0.09335 0.12306 Eigenvalues --- 0.14649 0.15151 0.15517 0.15903 0.15979 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16045 0.16111 0.16182 0.16484 0.16734 Eigenvalues --- 0.17352 0.19614 0.21564 0.22105 0.22216 Eigenvalues --- 0.22878 0.23162 0.23282 0.24085 0.24093 Eigenvalues --- 0.24651 0.24867 0.24949 0.25023 0.25107 Eigenvalues --- 0.25674 0.25889 0.26404 0.27012 0.28020 Eigenvalues --- 0.28794 0.29575 0.30128 0.31629 0.31933 Eigenvalues --- 0.32724 0.33304 0.33738 0.34509 0.34525 Eigenvalues --- 0.34599 0.34715 0.34886 0.35033 0.35251 Eigenvalues --- 0.35492 0.35498 0.35580 0.35618 0.35674 Eigenvalues --- 0.35759 0.35808 0.36067 0.36078 0.36605 Eigenvalues --- 0.37163 0.40724 0.41771 0.42355 0.42704 Eigenvalues --- 0.43005 0.43754 0.44347 0.46094 0.46666 Eigenvalues --- 0.46772 0.46998 0.47648 0.47885 0.48032 Eigenvalues --- 0.48428 0.49323 0.50076 0.50629 0.52274 Eigenvalues --- 0.52595 0.53741 0.55732 0.56578 0.61411 Eigenvalues --- 0.63948 0.67572 1.33613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-3.68768566D-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= 2.86026695D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003473 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 0.00000 0.00000 -0.00000 -0.00000 1.91076 A14 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 -0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 0.00000 0.00000 -0.00000 -0.00000 1.91847 A33 1.90018 0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A44 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A45 2.00376 -0.00000 0.00000 0.00000 0.00000 2.00376 A46 2.07385 0.00000 0.00000 0.00000 0.00000 2.07385 A47 2.20548 -0.00000 0.00000 -0.00000 -0.00000 2.20548 A48 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 A49 2.11168 0.00000 0.00000 0.00000 0.00000 2.11168 A50 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A51 2.06630 -0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A53 2.09686 0.00000 0.00000 -0.00000 -0.00000 2.09686 A54 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21416 -0.00000 0.00000 -0.00000 -0.00000 2.21416 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11087 -0.00000 0.00000 0.00000 0.00000 2.11087 A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25126 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08399 0.00000 0.00000 0.00000 0.00000 2.08399 A62 2.13095 -0.00000 0.00000 0.00000 0.00000 2.13095 A63 2.12093 0.00000 0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 -0.00000 0.00000 -0.00000 -0.00000 2.08475 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00264 0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12366 -0.00000 0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 -0.00000 0.00000 -0.00000 -0.00000 2.15687 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 -0.00000 0.00000 0.00000 0.00000 2.07771 A74 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A75 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A76 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A77 2.09560 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-1.02798 D11 1.05834 0.00000 0.00000 0.00001 0.00001 1.05835 D12 3.12149 0.00000 0.00000 0.00001 0.00001 3.12150 D13 1.97329 0.00000 0.00000 0.00001 0.00001 1.97331 D14 -2.22357 0.00000 0.00000 0.00001 0.00001 -2.22355 D15 -0.16041 0.00000 0.00000 0.00002 0.00002 -0.16040 D16 -0.01601 -0.00000 0.00000 0.00000 0.00000 -0.01601 D17 3.13210 0.00000 0.00000 -0.00000 -0.00000 3.13210 D18 -3.02900 -0.00000 0.00000 -0.00001 -0.00001 -3.02901 D19 0.11911 0.00000 0.00000 -0.00001 -0.00001 0.11910 D20 -0.00637 -0.00000 0.00000 0.00000 0.00000 -0.00636 D21 -3.13801 -0.00000 0.00000 -0.00000 -0.00000 -3.13802 D22 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D23 -3.12642 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D25 3.13551 -0.00000 0.00000 0.00000 0.00000 3.13551 D26 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D27 -3.13407 -0.00000 0.00000 0.00000 0.00000 -3.13407 D28 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 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1.20387 D48 -3.07140 0.00000 0.00000 0.00001 0.00001 -3.07139 D49 0.06378 0.00000 0.00000 0.00001 0.00001 0.06379 D50 1.14893 -0.00000 0.00000 0.00001 0.00001 1.14894 D51 -1.99908 -0.00000 0.00000 0.00001 0.00001 -1.99907 D52 -0.96976 0.00000 0.00000 0.00001 0.00001 -0.96975 D53 2.16541 0.00000 0.00000 0.00001 0.00001 2.16542 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98381 -0.00000 0.00000 0.00000 0.00000 -0.98381 D56 -3.07151 -0.00000 0.00000 0.00000 0.00000 -3.07151 D57 -1.07249 0.00000 0.00000 0.00000 0.00000 -1.07249 D58 3.10833 0.00000 0.00000 0.00000 0.00000 3.10833 D59 1.02062 0.00000 0.00000 0.00000 0.00000 1.02062 D60 -3.12412 -0.00000 0.00000 0.00000 0.00000 -3.12412 D61 1.05669 -0.00000 0.00000 0.00000 0.00000 1.05669 D62 -1.03101 -0.00000 0.00000 0.00000 0.00000 -1.03101 D63 1.93001 0.00000 0.00000 0.00001 0.00001 1.93002 D64 -1.22222 0.00000 0.00000 0.00002 0.00002 -1.22220 D65 -2.17100 0.00000 0.00000 0.00001 0.00001 -2.17098 D66 0.95997 0.00000 0.00000 0.00002 0.00002 0.95999 D67 -0.10475 0.00000 0.00000 0.00001 0.00001 -0.10473 D68 3.02622 0.00000 0.00000 0.00002 0.00002 3.02624 D69 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D70 3.13091 -0.00000 0.00000 -0.00000 -0.00000 3.13091 D71 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13281 0.00000 0.00000 0.00000 0.00000 -3.13281 D74 0.01622 0.00000 0.00000 0.00000 0.00000 0.01622 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D76 -3.13139 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 3.13449 0.00000 0.00000 0.00000 0.00000 3.13449 D84 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D85 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12333 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92636 0.00000 0.00000 0.00002 0.00002 -2.92633 D90 0.21687 0.00000 0.00000 0.00002 0.00002 0.21689 D91 0.22991 0.00000 0.00000 0.00003 0.00003 0.22994 D92 -2.91005 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 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13064 0.00000 0.00000 0.00000 0.00000 -3.13064 D102 0.02405 0.00000 0.00000 0.00000 0.00000 0.02405 D103 0.00933 0.00000 0.00000 0.00000 0.00000 0.00933 D104 -3.11917 0.00000 0.00000 0.00000 0.00000 -3.11917 D105 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D106 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D107 -0.00719 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13695 0.00000 0.00000 -0.00000 -0.00000 3.13695 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 3.12347 0.00000 0.00000 -0.00000 -0.00000 3.12347 D112 -0.01142 0.00000 0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 -0.00000 0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 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 0.000035 0.000004 NO Predicted change in Energy=-1.416402D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763095 -1.701427 2.596208 2 9 0 -3.549694 -0.999416 1.766638 3 9 0 -6.991875 -0.956892 -1.398865 4 8 0 -0.814836 0.236333 -1.265770 5 7 0 -2.119055 2.019098 0.700579 6 7 0 1.555737 -1.052730 0.249912 7 7 0 -1.848867 2.725706 -0.421720 8 7 0 -3.658642 3.572117 0.623471 9 7 0 8.633012 0.990619 -1.670360 10 6 0 -1.514117 -0.222432 -0.134671 11 6 0 -0.878726 -1.580933 0.288760 12 6 0 -1.367044 0.817492 1.003888 13 6 0 -2.998752 -0.433055 -0.467699 14 6 0 -0.818892 -2.561904 -0.886642 15 6 0 0.489462 -1.408487 0.897811 16 6 0 -3.943045 -0.805902 0.487402 17 6 0 -3.470903 -0.247742 -1.767057 18 6 0 2.658964 -0.984289 1.074908 19 6 0 -5.286149 -0.988206 0.208266 20 6 0 -4.810068 -0.420050 -2.100272 21 6 0 -3.203629 2.529747 1.300467 22 6 0 2.417499 -1.300424 2.383293 23 6 0 -5.695414 -0.787376 -1.100581 24 6 0 3.954002 -0.573948 0.498520 25 6 0 -2.799205 3.644531 -0.422053 26 6 0 5.152195 -0.726480 1.207423 27 6 0 3.990400 -0.016983 -0.785707 28 6 0 6.357603 -0.323715 0.655662 29 6 0 5.190416 0.387284 -1.349028 30 6 0 6.379639 0.236296 -0.627158 31 6 0 7.625823 0.653186 -1.204220 32 1 0 -1.530258 -1.997717 1.061587 33 1 0 -0.312874 1.081557 1.107263 34 1 0 -1.734984 0.429381 1.952521 35 1 0 -0.160203 -2.178879 -1.666833 36 1 0 -1.815018 -2.714663 -1.308655 37 1 0 -0.436366 -3.527136 -0.546785 38 1 0 -1.012613 1.183159 -1.366231 39 1 0 -2.758067 0.032900 -2.532527 40 1 0 -5.983065 -1.274489 0.985457 41 1 0 -5.163979 -0.273761 -3.113428 42 1 0 -3.612942 2.120638 2.212714 43 1 0 3.102400 -1.307229 3.218167 44 1 0 -2.866878 4.390492 -1.200672 45 1 0 5.152726 -1.174125 2.194965 46 1 0 3.064098 0.097092 -1.336018 47 1 0 7.280626 -0.446604 1.210552 48 1 0 5.210062 0.820186 -2.342713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447601 0.000000 3 F 8.755255 4.676626 0.000000 4 O 4.599962 4.266383 6.292639 0.000000 5 N 5.073707 3.506370 6.083465 2.957325 0.000000 6 N 2.560116 5.326230 8.705706 3.094930 4.810751 7 N 5.960683 4.643087 6.400537 2.824645 1.353460 8 N 7.159170 4.713557 5.975969 4.773251 2.188183 9 N 9.348065 12.813724 15.748130 9.486542 11.058304 10 C 3.851081 2.891756 5.669519 1.406714 2.467397 11 C 2.834504 3.107467 6.372448 2.392301 3.829913 12 C 3.663049 2.940561 6.368703 2.407079 1.449612 13 C 5.014757 2.369929 4.133582 2.419605 2.855135 14 C 3.920886 4.115646 6.398762 2.823807 5.019489 15 C 1.745062 4.151744 7.838945 3.014582 4.311797 16 C 5.234194 1.352264 3.588337 3.734376 3.369423 17 C 6.251241 3.613616 3.610499 2.745962 3.613210 18 C 2.534357 6.247092 9.962881 4.363024 5.655964 19 C 6.542499 2.333222 2.343790 4.864660 4.395080 20 C 7.399933 4.108187 2.353817 4.133898 4.586476 21 C 5.942784 3.576600 5.813248 4.189470 1.340496 22 C 1.715573 6.006518 10.146874 5.111288 5.867800 23 C 7.497604 3.587481 1.341089 4.989520 4.889869 24 C 3.981633 7.621982 11.115707 5.148892 6.606568 25 C 7.097827 5.188434 6.301249 4.033038 2.089244 26 C 4.705683 8.724109 12.422732 6.530632 7.788849 27 C 4.968924 8.020764 11.039463 4.835795 6.609093 28 C 6.079666 9.992266 13.521485 7.446438 8.794574 29 C 6.287192 9.381888 12.256325 6.007725 7.764797 30 C 6.759470 10.288289 13.446807 7.222762 8.784593 31 C 8.190513 11.681150 14.707390 8.451170 10.022805 32 H 2.775305 2.360471 6.080000 3.304452 4.075759 33 H 3.334616 3.904129 7.419232 2.568590 2.075251 34 H 3.345903 2.317150 6.386583 3.352810 2.059628 35 H 4.387933 4.966739 6.945272 2.534294 5.202380 36 H 4.787616 3.925379 5.467883 3.116180 5.151500 37 H 3.827574 4.629698 7.092735 3.850179 5.928581 38 H 5.212955 4.584242 6.350784 0.972465 2.488918 39 H 6.458359 4.491678 4.493329 2.328563 3.847895 40 H 6.948919 2.570448 2.608363 5.836198 5.085218 41 H 8.352746 5.191101 2.597613 4.752797 5.392162 42 H 5.822795 3.152415 5.825108 4.845602 2.128041 43 H 2.452463 6.815573 11.105589 6.150854 6.683285 44 H 8.043909 6.190498 6.756433 4.633806 3.130097 45 H 4.439358 8.714705 12.667049 7.041155 8.081377 46 H 4.898132 7.387222 10.111252 3.882068 5.891258 47 H 6.780328 10.858668 14.518049 8.493237 9.731073 48 H 7.108234 9.845356 12.366734 6.148177 8.025894 6 7 8 9 10 6 N 0.000000 7 N 5.130204 0.000000 8 N 6.979865 2.254800 0.000000 9 N 7.612526 10.697636 12.767559 0.000000 10 C 3.203327 2.980934 4.424067 10.334122 0.000000 11 C 2.491409 4.471364 5.864631 10.046104 1.558378 12 C 3.550895 2.430184 3.603346 10.352908 1.548996 13 C 4.652132 3.361863 4.203274 11.780118 1.536037 14 C 3.034506 5.407016 6.926099 10.127840 2.553807 15 C 1.297412 4.929553 6.487561 8.869534 2.546974 16 C 5.509440 4.205276 4.389357 12.885676 2.574316 17 C 5.475698 3.644493 4.510122 12.167483 2.548398 18 C 1.379280 6.026981 7.802358 6.864838 4.411136 19 C 6.842317 5.099504 4.859807 14.184077 3.864225 20 C 6.815213 4.634871 4.968094 13.523728 3.842647 21 C 6.048915 2.199934 1.323592 12.300440 3.533916 22 C 2.314152 6.502284 7.984868 7.766182 4.791640 23 C 7.380612 5.253430 5.111358 14.449558 4.328439 24 C 2.458194 6.738535 8.669362 5.389345 5.515871 25 C 6.440599 1.321886 1.355359 11.802420 4.085027 26 C 3.736011 7.974118 9.820886 4.831786 6.818724 27 C 2.841278 6.461568 8.565936 4.832362 5.546690 28 C 4.873809 8.820764 10.747266 3.509321 7.911945 29 C 4.223878 7.475267 9.609357 3.509806 6.840847 30 C 5.069603 8.599284 10.651708 2.595181 7.922396 31 C 6.470750 9.730231 11.798295 1.159990 9.243871 32 H 3.327940 4.961093 5.978714 10.940099 2.140779 33 H 2.963433 2.720348 4.198942 9.367622 2.164664 34 H 3.990535 3.305011 3.917095 10.997072 2.197728 35 H 2.808304 5.334496 7.110452 9.346998 2.829892 36 H 4.068555 5.512297 6.830496 11.091496 2.771281 37 H 3.275040 6.411617 7.883652 10.194418 3.500351 38 H 3.769289 1.992705 4.082586 9.652340 1.934924 39 H 5.246853 3.540248 4.826740 11.463736 2.713359 40 H 7.577845 5.922272 5.387353 15.027102 4.725781 41 H 7.554696 5.218435 5.569671 13.929755 4.711381 42 H 6.374802 3.227741 2.152807 12.896457 3.924953 43 H 3.356705 7.350401 8.732249 7.730813 5.807800 44 H 7.161870 2.101101 2.150378 12.001134 4.923960 45 H 4.091002 8.430778 10.130973 5.633760 7.125989 46 H 2.472331 5.646484 7.817330 5.650042 4.743985 47 H 5.836487 9.801812 11.668864 3.492021 8.899854 48 H 4.856296 7.559742 9.748091 3.492520 7.153816 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910869 3.075598 0.000000 15 C 1.507521 2.900491 3.870881 2.495282 0.000000 16 C 3.167046 3.088357 1.393887 3.838212 4.492067 17 C 3.566954 3.638555 1.394847 3.628172 4.912569 18 C 3.672774 4.411372 5.890098 4.293254 2.217667 19 C 4.447828 4.387818 2.448940 4.861248 5.831791 20 C 4.744531 4.798097 2.438510 4.689342 6.168511 21 C 4.829743 2.528403 3.456383 6.032854 5.413939 22 C 3.915464 4.550944 6.181930 4.770538 2.436321 23 C 5.075478 5.073379 2.792502 5.193764 6.529321 24 C 4.940980 5.523137 7.020985 5.352678 3.585935 25 C 5.612395 3.475133 4.082721 6.531258 6.171739 26 C 6.160036 6.702668 8.326468 6.588458 4.722507 27 C 5.225783 5.709746 7.008744 5.442068 4.126388 28 C 7.353889 7.816252 9.424186 7.674000 5.972474 29 C 6.587163 6.980084 8.277208 6.709940 5.511084 30 C 7.538242 7.937833 9.403599 7.727620 6.302779 31 C 8.918949 9.261447 10.705325 9.041619 7.719889 32 H 1.093373 2.820527 2.635025 2.149406 2.110281 33 H 2.842356 1.091646 3.462441 4.184079 2.624486 34 H 2.746386 1.088997 2.863280 4.224672 3.072186 35 H 2.167524 4.191355 3.541636 1.090540 2.755534 36 H 2.171110 4.245545 2.704472 1.092564 3.447494 37 H 2.163683 4.706011 4.018136 1.092475 2.726296 38 H 3.224458 2.424211 2.713716 3.780613 3.754829 39 H 3.754469 3.880305 2.130390 3.633503 4.938751 40 H 5.160772 5.067975 3.424295 5.641886 6.474507 41 H 5.625564 5.706123 3.422494 5.392027 7.024174 42 H 4.987901 2.864176 3.752757 6.272075 5.568968 43 H 4.950324 5.421568 7.181493 5.813794 3.495962 44 H 6.467540 4.458242 4.880701 7.254562 7.021168 45 H 6.338574 6.920448 8.607297 6.861665 4.845984 46 H 4.582744 5.062525 6.147617 4.727559 3.726327 47 H 8.289236 8.742016 10.415485 8.629885 6.866072 48 H 7.054315 7.379571 8.512985 7.064486 6.144269 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630499 6.796656 0.000000 19 C 1.383863 2.783039 7.992240 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512032 4.146756 6.838811 4.231523 4.779851 22 C 6.655485 7.280578 1.367523 8.010893 8.550739 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900462 7.769714 1.475712 9.253986 9.142556 25 C 4.684212 4.172530 7.311531 5.295701 4.835371 26 C 9.124042 9.134251 2.510025 10.489320 10.501497 27 C 8.073583 7.529099 2.484007 9.380064 8.907232 28 C 10.313301 10.122987 3.780484 11.671276 11.503101 29 C 9.392353 8.694621 3.763632 10.680616 10.061105 30 C 10.434857 9.928083 4.269693 11.759590 11.305326 31 C 11.782582 11.147456 5.704861 13.092299 12.514237 32 H 2.751664 3.850940 4.310081 3.981706 4.821156 33 H 4.138221 4.472348 3.619473 5.461280 5.724322 34 H 2.923702 4.160189 4.698452 4.202708 5.157791 35 H 4.564613 3.834066 4.109974 5.586503 4.990250 36 H 3.376046 3.006291 5.356498 4.162986 3.855157 37 H 4.557571 4.631620 4.321692 5.525998 5.585390 38 H 3.997468 2.872512 4.912990 5.045491 4.186855 39 H 3.350781 1.082977 6.587297 3.865981 2.145394 40 H 2.151584 3.865424 8.647363 1.082440 3.409944 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413255 4.633355 7.090274 4.059845 5.146849 43 H 7.572761 8.317648 2.212348 8.917905 9.574969 44 H 5.568684 4.711566 8.037504 6.063693 5.265603 45 H 9.261987 9.535343 2.740331 10.627871 10.875429 46 H 7.296597 6.558273 2.673216 8.560918 7.928052 47 H 11.252682 11.158005 4.654811 12.618310 12.535835 48 H 9.717669 8.765329 4.630806 10.952087 10.099503 21 22 23 24 25 21 C 0.000000 22 C 6.887656 0.000000 23 C 4.793468 8.844204 0.000000 24 C 7.842687 2.537908 9.783349 0.000000 25 C 2.091263 7.715993 5.337624 8.015537 0.000000 26 C 8.968359 3.031607 11.090591 1.400527 9.218768 27 C 7.911511 3.763482 9.721504 1.400276 7.722542 28 C 9.998759 4.411699 12.189118 2.421695 10.037708 29 C 9.059248 4.946478 10.951842 2.422008 8.677729 30 C 10.040652 5.207963 12.127610 2.794165 9.793330 31 C 11.272620 6.619175 13.399303 4.229356 10.873874 32 H 4.832719 4.221127 4.846485 5.693969 5.970459 33 H 3.238989 3.841486 6.110583 4.617088 3.884519 34 H 2.644548 4.518949 5.146546 5.956958 4.136226 35 H 6.343380 4.880548 5.735458 4.918459 6.513518 36 H 6.019933 5.791783 4.337650 6.413278 6.495694 37 H 6.910566 4.657054 5.955716 5.393451 7.551912 38 H 3.704744 5.656216 5.087455 5.588559 3.184609 39 H 4.596152 7.261510 3.369174 7.389681 4.183261 40 H 4.721939 8.516108 2.161383 9.973624 6.026177 41 H 5.584362 9.420551 2.144243 9.811924 5.309300 42 H 1.080325 6.935343 4.875567 8.213276 3.150622 43 H 7.626661 1.079884 9.814446 2.942687 8.520568 44 H 3.135517 8.553126 5.900928 8.605657 1.080409 45 H 9.184087 2.744610 11.344264 2.162193 9.659267 46 H 7.221723 4.025471 8.807200 2.146568 6.913609 47 H 10.898916 5.074873 13.184653 3.404355 11.000263 48 H 9.326605 5.884770 11.093086 3.404982 8.707136 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803859 6.149266 8.073749 7.527733 8.391016 33 H 5.757257 4.827865 6.831837 6.066431 6.965085 34 H 7.023134 6.362165 8.230368 7.672233 8.516991 35 H 6.212277 4.762109 7.163618 5.942669 7.048654 36 H 7.669783 6.422914 8.738816 7.661580 8.736418 37 H 6.492529 5.654601 7.606958 6.901228 7.786386 38 H 6.948041 5.177594 7.789661 6.253901 7.489204 39 H 8.782718 6.971059 9.663704 8.043919 9.336459 40 H 11.150946 10.207269 12.381633 11.535077 12.558641 41 H 11.193666 9.449173 12.122516 10.524428 11.819340 42 H 9.270616 8.448121 10.383210 9.653478 10.557807 43 H 2.929508 4.299335 4.257943 5.300043 5.282924 44 H 9.812637 8.162125 10.524295 8.998204 10.153046 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279454 3.311501 0.000000 34 H 9.881286 2.593546 1.778255 0.000000 35 H 8.298000 3.058455 4.283615 4.731033 0.000000 36 H 10.024110 2.492618 4.743878 4.530638 1.775885 37 H 9.105285 2.474385 4.898078 4.856641 1.774421 38 H 8.656194 4.034877 2.572572 3.479097 3.481417 39 H 10.486864 4.306806 4.508517 4.617310 3.519985 40 H 13.918062 4.511801 6.141405 4.678096 6.462065 41 H 12.964696 5.797128 6.571479 6.157617 5.546159 42 H 11.838019 4.756418 3.632102 2.540626 6.742265 43 H 6.622846 5.156465 4.671864 5.293199 5.938651 44 H 11.138413 6.907502 4.774783 5.187891 7.120395 45 H 4.583639 6.828259 6.011986 7.076055 6.644564 46 H 4.597384 5.589709 4.282842 5.827186 3.960505 47 H 2.675785 8.947616 7.746431 9.088404 8.163704 48 H 2.675810 8.059886 6.517167 8.175293 6.187968 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979973 4.815644 0.000000 39 H 3.152191 4.691196 2.393732 0.000000 40 H 4.970883 6.179649 6.022945 4.948343 0.000000 41 H 4.520038 6.286686 4.733830 2.493972 4.298048 42 H 6.246015 7.042927 4.522104 5.254215 4.318626 43 H 6.830372 5.623674 6.644702 8.319345 9.355840 44 H 7.183404 8.308056 3.708462 4.557882 6.825085 45 H 7.949720 6.655208 7.500020 9.294446 11.201733 46 H 5.631384 5.100114 4.219008 5.944187 9.440426 47 H 9.706762 8.492931 8.835936 10.724548 13.291410 48 H 7.931972 7.348926 6.309275 8.009177 11.863830 41 42 43 44 45 41 H 0.000000 42 H 6.042073 0.000000 43 H 10.463755 7.606381 0.000000 44 H 5.539906 4.166540 9.360686 0.000000 45 H 11.637185 9.364438 2.295319 10.334861 0.000000 46 H 8.426029 7.827586 4.765940 7.323120 4.294904 47 H 13.175541 11.236765 4.714739 11.497101 2.454856 48 H 10.459992 10.014414 6.315973 8.904397 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833760 0.0627195 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9415652305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8994479537 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.77D-15 for 2410. 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 3.55D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3447 3026. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000647 -0.000003598 -0.000002310 2 9 0.000000420 -0.000002243 -0.000000390 3 9 -0.000000349 0.000002001 0.000000464 4 8 -0.000000273 0.000001788 0.000000619 5 7 0.000000345 -0.000000907 0.000003483 6 7 -0.000000201 -0.000000710 -0.000001620 7 7 -0.000000007 0.000000677 0.000004175 8 7 0.000000193 -0.000000570 0.000005629 9 7 -0.000000849 0.000001751 -0.000000321 10 6 -0.000000043 0.000000268 0.000000108 11 6 0.000000151 -0.000000707 -0.000001783 12 6 0.000000098 -0.000001273 0.000001406 13 6 -0.000000099 0.000000723 0.000000297 14 6 -0.000000310 0.000001127 -0.000002959 15 6 0.000000433 -0.000000798 -0.000001962 16 6 0.000000097 -0.000000582 -0.000000107 17 6 -0.000000405 0.000002403 0.000000518 18 6 0.000000156 -0.000001465 -0.000001844 19 6 -0.000000015 -0.000000157 -0.000000068 20 6 -0.000000504 0.000002852 0.000000656 21 6 0.000000393 -0.000001977 0.000004249 22 6 0.000000474 -0.000003162 -0.000001965 23 6 -0.000000238 0.000001557 0.000000482 24 6 0.000000091 -0.000000768 -0.000001563 25 6 0.000000039 0.000000618 0.000005305 26 6 0.000000281 -0.000001877 -0.000001968 27 6 -0.000000225 0.000000946 -0.000000738 28 6 0.000000207 -0.000001038 -0.000001742 29 6 -0.000000260 0.000001592 -0.000000619 30 6 -0.000000110 0.000000624 -0.000001038 31 6 0.000000282 0.000001521 -0.000001001 32 1 0.000000184 -0.000001368 -0.000002126 33 1 0.000000243 -0.000001501 0.000001547 34 1 0.000000503 -0.000002521 0.000001087 35 1 -0.000000427 0.000002171 -0.000002717 36 1 -0.000000367 0.000001730 -0.000003035 37 1 -0.000000214 0.000000705 -0.000004420 38 1 -0.000000237 0.000001684 0.000001978 39 1 -0.000000626 0.000003371 0.000000814 40 1 0.000000203 -0.000001170 -0.000000205 41 1 -0.000000716 0.000004206 0.000000933 42 1 0.000000577 -0.000002854 0.000003724 43 1 0.000000713 -0.000004357 -0.000002306 44 1 -0.000000144 0.000001656 0.000006525 45 1 0.000000458 -0.000003028 -0.000002604 46 1 -0.000000322 0.000001600 -0.000000478 47 1 0.000000259 -0.000001794 -0.000002116 48 1 -0.000000507 0.000002855 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006525 RMS 0.000001804 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 0.000000069 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 127 224 DE= 2.73D-11 DEPred=-1.42D-11 R=-1.93D+00 Trust test=-1.93D+00 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00299 0.00373 0.00500 0.00507 0.00570 Eigenvalues --- 0.00833 0.01012 0.01205 0.01509 0.01514 Eigenvalues --- 0.01725 0.01858 0.01926 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02213 0.02222 0.02231 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02481 Eigenvalues --- 0.02517 0.02622 0.02793 0.03688 0.03979 Eigenvalues --- 0.05021 0.05179 0.05316 0.05522 0.05622 Eigenvalues --- 0.05701 0.06007 0.06399 0.06541 0.06966 Eigenvalues --- 0.08197 0.08433 0.08442 0.09335 0.12305 Eigenvalues --- 0.14649 0.15150 0.15514 0.15903 0.15979 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16110 0.16182 0.16481 0.16739 Eigenvalues --- 0.17352 0.19614 0.21582 0.22108 0.22216 Eigenvalues --- 0.22877 0.23162 0.23281 0.24085 0.24095 Eigenvalues --- 0.24649 0.24865 0.24941 0.25023 0.25117 Eigenvalues --- 0.25681 0.25888 0.26405 0.27012 0.28018 Eigenvalues --- 0.28793 0.29574 0.30119 0.31628 0.31925 Eigenvalues --- 0.32724 0.33306 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34714 0.34886 0.35032 0.35247 Eigenvalues --- 0.35492 0.35497 0.35580 0.35618 0.35674 Eigenvalues --- 0.35760 0.35808 0.36067 0.36078 0.36598 Eigenvalues --- 0.37162 0.40725 0.41773 0.42351 0.42701 Eigenvalues --- 0.43002 0.43757 0.44348 0.46094 0.46659 Eigenvalues --- 0.46773 0.47000 0.47647 0.47886 0.48029 Eigenvalues --- 0.48431 0.49325 0.50074 0.50638 0.52276 Eigenvalues --- 0.52593 0.53744 0.55728 0.56580 0.61414 Eigenvalues --- 0.63952 0.67677 1.33689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-4.79498021D-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= 2.99435531D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002962 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 -0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91076 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96069 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 -0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 -0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 -0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 -0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A44 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A45 2.00376 0.00000 0.00000 -0.00000 -0.00000 2.00376 A46 2.07385 -0.00000 0.00000 -0.00000 -0.00000 2.07385 A47 2.20548 -0.00000 0.00000 0.00000 0.00000 2.20548 A48 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 A49 2.11168 -0.00000 0.00000 0.00000 0.00000 2.11168 A50 2.12498 -0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12003 0.00000 0.00000 -0.00000 -0.00000 2.12003 A53 2.09686 -0.00000 0.00000 -0.00000 -0.00000 2.09686 A54 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21416 0.00000 0.00000 -0.00000 -0.00000 2.21416 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11087 0.00000 0.00000 -0.00000 -0.00000 2.11087 A59 2.25126 0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08399 0.00000 0.00000 -0.00000 -0.00000 2.08399 A62 2.13095 -0.00000 0.00000 -0.00000 -0.00000 2.13095 A63 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A64 2.08475 -0.00000 0.00000 -0.00000 -0.00000 2.08475 A65 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00264 -0.00000 0.00000 -0.00000 -0.00000 2.00264 A67 2.12366 0.00000 0.00000 0.00000 0.00000 2.12366 A68 2.15687 0.00000 0.00000 -0.00000 -0.00000 2.15687 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A71 2.07407 0.00000 0.00000 -0.00000 -0.00000 2.07407 A72 2.10749 -0.00000 0.00000 0.00000 0.00000 2.10749 A73 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A74 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A75 2.08853 -0.00000 0.00000 0.00000 0.00000 2.08853 A76 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A77 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A78 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A81 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09343 0.00000 0.00000 -0.00000 -0.00000 2.09343 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84308 0.00000 0.00000 0.00001 0.00001 -2.84307 D6 -0.75733 -0.00000 0.00000 0.00001 0.00001 -0.75733 D7 1.35588 -0.00000 0.00000 0.00001 0.00001 1.35589 D8 3.03743 -0.00000 0.00000 -0.00001 -0.00001 3.03742 D9 0.00984 -0.00000 0.00000 0.00000 0.00000 0.00984 D10 -1.02798 -0.00000 0.00000 -0.00001 -0.00001 -1.02799 D11 1.05835 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3.13449 0.00000 0.00000 -0.00000 -0.00000 3.13449 D84 -0.00675 0.00000 0.00000 -0.00000 -0.00000 -0.00675 D85 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12333 -0.00000 0.00000 -0.00000 -0.00000 -3.12333 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 -0.00002 -0.00002 -2.92635 D90 0.21689 -0.00000 0.00000 -0.00002 -0.00002 0.21687 D91 0.22994 -0.00000 0.00000 -0.00002 -0.00002 0.22992 D92 -2.91002 -0.00000 0.00000 -0.00002 -0.00002 -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 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D96 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D97 3.13966 -0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13064 0.00000 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0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.442639D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701398 2.596216 2 9 0 -3.549700 -0.999451 1.766625 3 9 0 -6.991868 -0.956891 -1.398892 4 8 0 -0.814831 0.236349 -1.265751 5 7 0 -2.119069 2.019095 0.700601 6 7 0 1.555741 -1.052732 0.249912 7 7 0 -1.848864 2.725718 -0.421686 8 7 0 -3.658666 3.572104 0.623479 9 7 0 8.633020 0.990581 -1.670386 10 6 0 -1.514119 -0.222427 -0.134661 11 6 0 -0.878723 -1.580929 0.288765 12 6 0 -1.367058 0.817488 1.003907 13 6 0 -2.998751 -0.433053 -0.467700 14 6 0 -0.818888 -2.561896 -0.886639 15 6 0 0.489465 -1.408477 0.897814 16 6 0 -3.943047 -0.805920 0.487390 17 6 0 -3.470897 -0.247720 -1.767057 18 6 0 2.658967 -0.984279 1.074907 19 6 0 -5.286148 -0.988225 0.208246 20 6 0 -4.810060 -0.420027 -2.100281 21 6 0 -3.203659 2.529729 1.300472 22 6 0 2.417501 -1.300395 2.383297 23 6 0 -5.695409 -0.787375 -1.100599 24 6 0 3.954007 -0.573948 0.498515 25 6 0 -2.799209 3.644536 -0.422028 26 6 0 5.152196 -0.726446 1.207432 27 6 0 3.990408 -0.017025 -0.785730 28 6 0 6.357605 -0.323691 0.655665 29 6 0 5.190426 0.387231 -1.349057 30 6 0 6.379645 0.236277 -0.627174 31 6 0 7.625830 0.653157 -1.204242 32 1 0 -1.530253 -1.997717 1.061592 33 1 0 -0.312890 1.081555 1.107292 34 1 0 -1.735004 0.429370 1.952534 35 1 0 -0.160204 -2.178865 -1.666832 36 1 0 -1.815014 -2.714660 -1.308649 37 1 0 -0.436354 -3.527127 -0.546787 38 1 0 -1.012605 1.183177 -1.366201 39 1 0 -2.758060 0.032938 -2.532520 40 1 0 -5.983067 -1.274524 0.985429 41 1 0 -5.163967 -0.273723 -3.113435 42 1 0 -3.612987 2.120606 2.212707 43 1 0 3.102401 -1.307191 3.218172 44 1 0 -2.866872 4.390504 -1.200640 45 1 0 5.152723 -1.174057 2.194990 46 1 0 3.064110 0.097023 -1.336052 47 1 0 7.280624 -0.446552 1.210567 48 1 0 5.210075 0.820098 -2.342757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447602 0.000000 3 F 8.755264 4.676626 0.000000 4 O 4.599946 4.266382 6.292641 0.000000 5 N 5.073687 3.506385 6.083464 2.957323 0.000000 6 N 2.560116 5.326235 8.705708 3.094927 4.810766 7 N 5.960656 4.643106 6.400549 2.824646 1.353460 8 N 7.159154 4.713573 5.975952 4.773243 2.188183 9 N 9.348066 12.813740 15.748125 9.486542 11.058337 10 C 3.851071 2.891754 5.669519 1.406714 2.467397 11 C 2.834504 3.107459 6.372452 2.392301 3.829914 12 C 3.663030 2.940567 6.368700 2.407079 1.449611 13 C 5.014756 2.369928 4.133583 2.419606 2.855135 14 C 3.920894 4.115626 6.398759 2.823813 5.019490 15 C 1.745063 4.151745 7.838949 3.014574 4.311797 16 C 5.234196 1.352264 3.588337 3.734376 3.369431 17 C 6.251242 3.613616 3.610499 2.745964 3.613202 18 C 2.534357 6.247100 9.962884 4.363014 5.655970 19 C 6.542505 2.333222 2.343790 4.864661 4.395086 20 C 7.399937 4.108187 2.353817 4.133900 4.586468 21 C 5.942771 3.576612 5.813227 4.189462 1.340495 22 C 1.715573 6.006524 10.146879 5.111272 5.867789 23 C 7.497611 3.587480 1.341089 4.989522 4.889867 24 C 3.981633 7.621992 11.115708 5.148886 6.606584 25 C 7.097804 5.188454 6.301252 4.033034 2.089245 26 C 4.705682 8.724117 12.422733 6.530621 7.788849 27 C 4.968925 8.020780 11.039461 4.835798 6.609136 28 C 6.079666 9.992276 13.521485 7.446430 8.794581 29 C 6.287193 9.381906 12.256322 6.007729 7.764843 30 C 6.759470 10.288304 13.446804 7.222760 8.784621 31 C 8.190514 11.681166 14.707387 8.451169 10.022837 32 H 2.775306 2.360460 6.080011 3.304453 4.075757 33 H 3.334586 3.904132 7.419230 2.568590 2.075250 34 H 3.345893 2.317156 6.386579 3.352810 2.059628 35 H 4.387942 4.966722 6.945260 2.534297 5.202380 36 H 4.787622 3.925351 5.467880 3.116193 5.151502 37 H 3.827589 4.629680 7.092739 3.850182 5.928582 38 H 5.212929 4.584247 6.350791 0.972465 2.488914 39 H 6.458358 4.491678 4.493329 2.328566 3.847883 40 H 6.948926 2.570448 2.608363 5.836198 5.085227 41 H 8.352751 5.191101 2.597613 4.752799 5.392151 42 H 5.822791 3.152420 5.825073 4.845593 2.128041 43 H 2.452463 6.815580 11.105595 6.150836 6.683269 44 H 8.043883 6.190520 6.756443 4.633802 3.130097 45 H 4.439357 8.714709 12.667053 7.041141 8.081359 46 H 4.898134 7.387242 10.111250 3.882079 5.891321 47 H 6.780327 10.858675 14.518049 8.493227 9.731070 48 H 7.108236 9.845377 12.366729 6.148187 8.025956 6 7 8 9 10 6 N 0.000000 7 N 5.130210 0.000000 8 N 6.979878 2.254800 0.000000 9 N 7.612526 10.697655 12.767600 0.000000 10 C 3.203333 2.980939 4.424062 10.334131 0.000000 11 C 2.491409 4.471367 5.864628 10.046103 1.558379 12 C 3.550914 2.430183 3.603346 10.352940 1.548996 13 C 4.652135 3.361873 4.203265 11.780122 1.536037 14 C 3.034500 5.407023 6.926092 10.127829 2.553808 15 C 1.297412 4.929547 6.487561 8.869533 2.546972 16 C 5.509444 4.205293 4.389360 12.885684 2.574316 17 C 5.475700 3.644495 4.510097 12.167478 2.548399 18 C 1.379280 6.026974 7.802366 6.864839 4.411136 19 C 6.842320 5.099521 4.859806 14.184081 3.864225 20 C 6.815214 4.634876 4.968067 13.523721 3.842647 21 C 6.048933 2.199934 1.323592 12.300485 3.533909 22 C 2.314152 6.502260 7.984861 7.766183 4.791634 23 C 7.380614 5.253442 5.111342 14.449555 4.328439 24 C 2.458194 6.738536 8.669380 5.389345 5.515875 25 C 6.440607 1.321886 1.355359 11.802445 4.085026 26 C 3.736013 7.974101 9.820887 4.831786 6.818724 27 C 2.841276 6.461599 8.565983 4.832362 5.546702 28 C 4.873811 8.820754 10.747276 3.509321 7.911947 29 C 4.223876 7.475302 9.609409 3.509806 6.840860 30 C 5.069603 8.599297 10.651740 2.595181 7.922404 31 C 6.470750 9.730248 11.798333 1.159990 9.243880 32 H 3.327939 4.961095 5.978712 10.940098 2.140779 33 H 2.963455 2.720342 4.198944 9.367661 2.164664 34 H 3.990558 3.305011 3.917096 10.997110 2.197729 35 H 2.808300 5.334500 7.110443 9.346988 2.829891 36 H 4.068551 5.512310 6.830488 11.091487 2.771283 37 H 3.275027 6.411622 7.883647 10.194396 3.500352 38 H 3.769285 1.992704 4.082578 9.652341 1.934924 39 H 5.246855 3.540243 4.826709 11.463727 2.713361 40 H 7.577849 5.922292 5.387360 15.027110 4.725780 41 H 7.554696 5.218436 5.569636 13.929742 4.711382 42 H 6.374824 3.227741 2.152807 12.896512 3.924944 43 H 3.356706 7.350370 8.732238 7.730815 5.807792 44 H 7.161873 2.101101 2.150378 12.001152 4.923961 45 H 4.091006 8.430744 10.130956 5.633760 7.125984 46 H 2.472326 5.646540 7.817395 5.650042 4.744004 47 H 5.836489 9.801791 11.668862 3.492022 8.899853 48 H 4.856293 7.559796 9.748162 3.492520 7.153834 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075595 0.000000 15 C 1.507521 2.900493 3.870883 2.495283 0.000000 16 C 3.167044 3.088359 1.393887 3.838200 4.492069 17 C 3.566961 3.638550 1.394847 3.628181 4.912572 18 C 3.672774 4.411382 5.890099 4.293253 2.217667 19 C 4.447828 4.387818 2.448940 4.861237 5.831794 20 C 4.744538 4.798093 2.438510 4.689348 6.168515 21 C 4.829740 2.528403 3.456371 6.032847 5.413942 22 C 3.915464 4.550938 6.181929 4.770543 2.436321 23 C 5.075482 5.073377 2.792502 5.193761 6.529325 24 C 4.940980 5.523156 7.020987 5.352674 3.585935 25 C 5.612395 3.475132 4.082724 6.531258 6.171734 26 C 6.160039 6.702673 8.326468 6.588464 4.722509 27 C 5.225781 5.709787 7.008750 5.442048 4.126387 28 C 7.353891 7.816264 9.424187 7.674003 5.972475 29 C 6.587161 6.980126 8.277214 6.709921 5.511083 30 C 7.538242 7.937862 9.403603 7.727611 6.302779 31 C 8.918948 9.261477 10.705329 9.041610 7.719889 32 H 1.093373 2.820522 2.635032 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184082 2.624484 34 H 2.746388 1.088997 2.863278 4.224671 3.072195 35 H 2.167523 4.191358 3.541627 1.090540 2.755536 36 H 2.171110 4.245545 2.704470 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424207 2.713721 3.780619 3.754817 39 H 3.754481 3.880300 2.130390 3.633521 4.938754 40 H 5.160770 5.067977 3.424295 5.641871 6.474510 41 H 5.625573 5.706117 3.422494 5.392038 7.024179 42 H 4.987897 2.864176 3.752738 6.272062 5.568975 43 H 4.950324 5.421558 7.181491 5.813800 3.495962 44 H 6.467541 4.458241 4.880707 7.254565 7.021161 45 H 6.338579 6.920439 8.607295 6.861682 4.845987 46 H 4.582739 5.062582 6.147626 4.727526 3.726324 47 H 8.289239 8.742021 10.415485 8.629893 6.866073 48 H 7.054312 7.379624 8.512993 7.064458 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630504 6.796655 0.000000 19 C 1.383864 2.783039 7.992245 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512029 4.146731 6.838825 4.231516 4.779823 22 C 6.655489 7.280576 1.367523 8.010899 8.550740 23 C 2.364916 2.384082 8.635230 1.385969 1.384973 24 C 7.900467 7.769712 1.475712 9.253991 9.142554 25 C 4.684225 4.172520 7.311527 5.295714 4.835362 26 C 9.124046 9.134248 2.510026 10.489324 10.501495 27 C 8.073593 7.529097 2.484007 9.380070 8.907228 28 C 10.313306 10.122984 3.780484 11.671280 11.503098 29 C 9.392362 8.694619 3.763632 10.680622 10.061099 30 C 10.434864 9.928079 4.269693 11.759595 11.305321 31 C 11.782590 11.147452 5.704861 13.092304 12.514231 32 H 2.751665 3.850954 4.310081 3.981711 4.821170 33 H 4.138222 4.472345 3.619483 5.461280 5.724318 34 H 2.923703 4.160184 4.698470 4.202706 5.157786 35 H 4.564597 3.834064 4.109976 5.586487 4.990245 36 H 3.376028 3.006306 5.356498 4.162970 3.855168 37 H 4.557563 4.631632 4.321688 5.525993 5.585402 38 H 3.997474 2.872517 4.912975 5.045498 4.186861 39 H 3.350781 1.082977 6.587295 3.865980 2.145394 40 H 2.151584 3.865424 8.647370 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413241 4.633323 7.090297 4.059824 5.146811 43 H 7.572765 8.317645 2.212349 8.917912 9.574969 44 H 5.568700 4.711560 8.037494 6.063711 5.265601 45 H 9.261989 9.535341 2.740331 10.627874 10.875429 46 H 7.296609 6.558272 2.673216 8.560925 7.928048 47 H 11.252685 11.158001 4.654811 12.618313 12.535832 48 H 9.717680 8.765326 4.630806 10.952094 10.099496 21 22 23 24 25 21 C 0.000000 22 C 6.887655 0.000000 23 C 4.793448 8.844208 0.000000 24 C 7.842711 2.537909 9.783350 0.000000 25 C 2.091263 7.715974 5.337627 8.015542 0.000000 26 C 8.968369 3.031606 11.090592 1.400527 9.218756 27 C 7.911561 3.763484 9.721504 1.400276 7.722578 28 C 9.998777 4.411699 12.189118 2.421695 10.037703 29 C 9.059303 4.946480 10.951841 2.422008 8.677769 30 C 10.040690 5.207964 12.127610 2.794166 9.793348 31 C 11.272663 6.619176 13.399301 4.229356 10.873897 32 H 4.832713 4.221128 4.846496 5.693969 5.970460 33 H 3.238992 3.841472 6.110581 4.617110 3.884517 34 H 2.644549 4.518953 5.146542 5.956984 4.136226 35 H 6.343372 4.880555 5.735447 4.918457 6.513515 36 H 6.019922 5.791786 4.337646 6.413275 6.495699 37 H 6.910560 4.657061 5.955720 5.393440 7.551913 38 H 3.704736 5.656190 5.087462 5.588549 3.184604 39 H 4.596124 7.261506 3.369174 7.389677 4.183241 40 H 4.721938 8.516116 2.161383 9.973631 6.026195 41 H 5.584329 9.420551 2.144243 9.811920 5.309285 42 H 1.080325 6.935354 4.875534 8.213310 3.150623 43 H 7.626658 1.079884 9.814451 2.942688 8.520543 44 H 3.135518 8.553101 5.900937 8.605655 1.080409 45 H 9.184079 2.744606 11.344267 2.162193 9.659236 46 H 7.221790 4.025474 8.807200 2.146568 6.913667 47 H 10.898923 5.074871 13.184653 3.404355 11.000246 48 H 9.326675 5.884773 11.093084 3.404982 8.707197 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149264 8.073750 7.527731 8.391016 33 H 5.757261 4.827917 6.831850 6.066483 6.965120 34 H 7.023148 6.362210 8.230388 7.672279 8.517025 35 H 6.212287 4.762088 7.163624 5.942649 7.048647 36 H 7.669789 6.422897 8.738819 7.661563 8.736411 37 H 6.492533 5.654568 7.606956 6.901195 7.786367 38 H 6.948022 5.177603 7.789646 6.253912 7.489201 39 H 8.782713 6.971054 9.663698 8.043913 9.336452 40 H 11.150953 10.207278 12.381640 11.535085 12.558648 41 H 11.193662 9.449164 12.122510 10.524417 11.819331 42 H 9.270637 8.448178 10.383239 9.653540 10.557855 43 H 2.929505 4.299339 4.257941 5.300047 5.282926 44 H 9.812616 8.162154 10.524280 8.998237 10.153056 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797703 0.000000 33 H 8.279492 3.311492 0.000000 34 H 9.881322 2.593540 1.778255 0.000000 35 H 8.297992 3.058455 4.283622 4.731036 0.000000 36 H 10.024102 2.492617 4.743880 4.530633 1.775885 37 H 9.105264 2.474387 4.898078 4.856641 1.774421 38 H 8.656194 4.034876 2.572566 3.479093 3.481421 39 H 10.486856 4.306822 4.508513 4.617306 3.519992 40 H 13.918070 4.511802 6.141406 4.678096 6.462047 41 H 12.964684 5.797145 6.571474 6.157611 5.546158 42 H 11.838072 4.756410 3.632108 2.540628 6.742254 43 H 6.622848 5.156466 4.671844 5.293200 5.938659 44 H 11.138427 6.907505 4.774780 5.187892 7.120393 45 H 4.583639 6.828263 6.011971 7.076055 6.644585 46 H 4.597385 5.589706 4.282915 5.827243 3.960466 47 H 2.675786 8.947618 7.746434 9.088417 8.163717 48 H 2.675810 8.059882 6.517234 8.175349 6.187937 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979988 4.815648 0.000000 39 H 3.152220 4.691217 2.393734 0.000000 40 H 4.970860 6.179638 6.022952 4.948343 0.000000 41 H 4.520057 6.286704 4.733835 2.493972 4.298048 42 H 6.245995 7.042917 4.522095 5.254183 4.318611 43 H 6.830376 5.623684 6.644673 8.319339 9.355850 44 H 7.183414 8.308058 3.708459 4.557865 6.825109 45 H 7.949736 6.655228 7.499993 9.294443 11.201738 46 H 5.631356 5.100064 4.219033 5.944183 9.440436 47 H 9.706771 8.492938 8.835915 10.724542 13.291415 48 H 7.931946 7.348880 6.309297 8.009170 11.863839 41 42 43 44 45 41 H 0.000000 42 H 6.042031 0.000000 43 H 10.463754 7.606391 0.000000 44 H 5.539896 4.166540 9.360654 0.000000 45 H 11.637185 9.364442 2.295310 10.334822 0.000000 46 H 8.426019 7.827656 4.765946 7.323173 4.294904 47 H 13.175535 11.236785 4.714735 11.497074 2.454855 48 H 10.459978 10.014489 6.315978 8.904454 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833763 0.0627194 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9414110611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8992937736 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3132. 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 3.77D-15 for 3132. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3121 594. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000510 -0.000003410 -0.000002276 2 9 0.000000382 -0.000002266 -0.000000407 3 9 -0.000000326 0.000001993 0.000000458 4 8 -0.000000295 0.000001583 0.000000613 5 7 0.000000201 -0.000000863 0.000003160 6 7 0.000000178 -0.000000208 -0.000001624 7 7 -0.000000105 0.000000494 0.000004113 8 7 0.000000248 -0.000000808 0.000005635 9 7 -0.000000130 0.000002003 -0.000000649 10 6 0.000000007 0.000000122 0.000000140 11 6 0.000000004 -0.000000296 -0.000001730 12 6 0.000000283 -0.000001281 0.000001543 13 6 -0.000000113 0.000000630 0.000000215 14 6 -0.000000261 0.000001159 -0.000003106 15 6 0.000000018 -0.000001451 -0.000001751 16 6 0.000000089 -0.000000558 0.000000019 17 6 -0.000000401 0.000002368 0.000000627 18 6 0.000000285 -0.000001574 -0.000001755 19 6 0.000000084 -0.000000157 0.000000096 20 6 -0.000000487 0.000002863 0.000000663 21 6 0.000000376 -0.000001565 0.000004162 22 6 0.000000523 -0.000003233 -0.000002259 23 6 -0.000000297 0.000001586 0.000000293 24 6 0.000000097 -0.000000805 -0.000001533 25 6 0.000000072 0.000000643 0.000005624 26 6 0.000000240 -0.000001712 -0.000002047 27 6 -0.000000134 0.000000860 -0.000000822 28 6 0.000000146 -0.000001088 -0.000001756 29 6 -0.000000327 0.000001611 -0.000000551 30 6 -0.000000159 0.000000600 -0.000001007 31 6 -0.000000462 0.000001259 -0.000000669 32 1 0.000000200 -0.000001380 -0.000002161 33 1 0.000000305 -0.000001468 0.000001636 34 1 0.000000452 -0.000002574 0.000001096 35 1 -0.000000433 0.000002158 -0.000002708 36 1 -0.000000375 0.000001733 -0.000003037 37 1 -0.000000213 0.000000695 -0.000004408 38 1 -0.000000273 0.000001847 0.000001845 39 1 -0.000000521 0.000003366 0.000000772 40 1 0.000000187 -0.000001156 -0.000000185 41 1 -0.000000700 0.000004187 0.000000945 42 1 0.000000581 -0.000002831 0.000003741 43 1 0.000000706 -0.000004350 -0.000002307 44 1 -0.000000149 0.000001611 0.000006537 45 1 0.000000487 -0.000003083 -0.000002607 46 1 -0.000000279 0.000001660 -0.000000443 47 1 0.000000278 -0.000001840 -0.000002147 48 1 -0.000000499 0.000002925 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006537 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000039 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 127 225 DE= -3.64D-11 DEPred=-1.44D-11 R= 2.52D+00 Trust test= 2.52D+00 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00287 0.00350 0.00501 0.00507 0.00571 Eigenvalues --- 0.00836 0.01022 0.01205 0.01511 0.01515 Eigenvalues --- 0.01726 0.01857 0.01926 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02213 0.02221 0.02231 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02481 Eigenvalues --- 0.02517 0.02624 0.02797 0.03690 0.03987 Eigenvalues --- 0.05024 0.05180 0.05315 0.05522 0.05622 Eigenvalues --- 0.05701 0.06009 0.06401 0.06540 0.06964 Eigenvalues --- 0.08199 0.08433 0.08452 0.09335 0.12306 Eigenvalues --- 0.14649 0.15151 0.15517 0.15903 0.15979 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16045 0.16111 0.16183 0.16484 0.16739 Eigenvalues --- 0.17353 0.19614 0.21569 0.22106 0.22216 Eigenvalues --- 0.22878 0.23163 0.23281 0.24085 0.24095 Eigenvalues --- 0.24652 0.24867 0.24948 0.25024 0.25112 Eigenvalues --- 0.25680 0.25889 0.26404 0.27012 0.28021 Eigenvalues --- 0.28793 0.29573 0.30124 0.31629 0.31927 Eigenvalues --- 0.32724 0.33306 0.33739 0.34509 0.34525 Eigenvalues --- 0.34599 0.34715 0.34886 0.35036 0.35252 Eigenvalues --- 0.35492 0.35497 0.35580 0.35618 0.35674 Eigenvalues --- 0.35760 0.35808 0.36067 0.36078 0.36606 Eigenvalues --- 0.37169 0.40724 0.41776 0.42354 0.42704 Eigenvalues --- 0.43005 0.43755 0.44346 0.46094 0.46670 Eigenvalues --- 0.46774 0.46998 0.47648 0.47885 0.48034 Eigenvalues --- 0.48431 0.49325 0.50081 0.50636 0.52276 Eigenvalues --- 0.52602 0.53743 0.55731 0.56579 0.61416 Eigenvalues --- 0.63949 0.67686 1.33663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.69390467D-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= 2.86857283D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003099 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.220200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763095 -1.701430 2.596209 2 9 0 -3.549694 -0.999417 1.766637 3 9 0 -6.991875 -0.956887 -1.398865 4 8 0 -0.814835 0.236329 -1.265771 5 7 0 -2.119052 2.019097 0.700578 6 7 0 1.555736 -1.052733 0.249912 7 7 0 -1.848863 2.725705 -0.421721 8 7 0 -3.658637 3.572119 0.623469 9 7 0 8.633009 0.990628 -1.670358 10 6 0 -1.514117 -0.222434 -0.134671 11 6 0 -0.878727 -1.580936 0.288761 12 6 0 -1.367043 0.817490 1.003888 13 6 0 -2.998752 -0.433056 -0.467699 14 6 0 -0.818895 -2.561909 -0.886639 15 6 0 0.489461 -1.408489 0.897812 16 6 0 -3.943045 -0.805902 0.487402 17 6 0 -3.470902 -0.247742 -1.767057 18 6 0 2.658964 -0.984292 1.074907 19 6 0 -5.286149 -0.988205 0.208266 20 6 0 -4.810068 -0.420047 -2.100272 21 6 0 -3.203626 2.529748 1.300466 22 6 0 2.417499 -1.300426 2.383293 23 6 0 -5.695414 -0.787373 -1.100580 24 6 0 3.954001 -0.573949 0.498520 25 6 0 -2.799199 3.644532 -0.422055 26 6 0 5.152194 -0.726480 1.207423 27 6 0 3.990397 -0.016982 -0.785707 28 6 0 6.357602 -0.323713 0.655662 29 6 0 5.190413 0.387287 -1.349028 30 6 0 6.379636 0.236300 -0.627158 31 6 0 7.625820 0.653193 -1.204219 32 1 0 -1.530259 -1.997718 1.061589 33 1 0 -0.312872 1.081554 1.107262 34 1 0 -1.734983 0.429380 1.952520 35 1 0 -0.160206 -2.178885 -1.666831 36 1 0 -1.815020 -2.714667 -1.308651 37 1 0 -0.436368 -3.527140 -0.546782 38 1 0 -1.012610 1.183156 -1.366231 39 1 0 -2.758066 0.032900 -2.532527 40 1 0 -5.983066 -1.274486 0.985457 41 1 0 -5.163979 -0.273758 -3.113427 42 1 0 -3.612940 2.120639 2.212712 43 1 0 3.102401 -1.307231 3.218166 44 1 0 -2.866871 4.390492 -1.200673 45 1 0 5.152725 -1.174126 2.194964 46 1 0 3.064096 0.097092 -1.336018 47 1 0 7.280625 -0.446600 1.210552 48 1 0 5.210058 0.820190 -2.342712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447601 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599963 4.266383 6.292639 0.000000 5 N 5.073708 3.506372 6.083465 2.957325 0.000000 6 N 2.560116 5.326228 8.705706 3.094928 4.810749 7 N 5.960684 4.643089 6.400537 2.824646 1.353460 8 N 7.159171 4.713559 5.975969 4.773252 2.188183 9 N 9.348065 12.813721 15.748128 9.486538 11.058296 10 C 3.851081 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107466 6.372448 2.392301 3.829914 12 C 3.663050 2.940562 6.368703 2.407079 1.449612 13 C 5.014758 2.369928 4.133582 2.419605 2.855135 14 C 3.920886 4.115644 6.398762 2.823808 5.019490 15 C 1.745062 4.151743 7.838945 3.014582 4.311797 16 C 5.234195 1.352264 3.588337 3.734376 3.369424 17 C 6.251242 3.613616 3.610499 2.745962 3.613209 18 C 2.534357 6.247091 9.962881 4.363022 5.655962 19 C 6.542500 2.333222 2.343790 4.864660 4.395081 20 C 7.399934 4.108187 2.353817 4.133898 4.586475 21 C 5.942785 3.576602 5.813247 4.189470 1.340496 22 C 1.715573 6.006518 10.146874 5.111287 5.867799 23 C 7.497606 3.587481 1.341089 4.989520 4.889868 24 C 3.981632 7.621980 11.115706 5.148890 6.606565 25 C 7.097828 5.188437 6.301250 4.033039 2.089245 26 C 4.705682 8.724108 12.422731 6.530629 7.788845 27 C 4.968923 8.020761 11.039461 4.835792 6.609087 28 C 6.079666 9.992264 13.521484 7.446435 8.794569 29 C 6.287192 9.381886 12.256322 6.007722 7.764791 30 C 6.759470 10.288287 13.446805 7.222758 8.784587 31 C 8.190513 11.681148 14.707388 8.451166 10.022798 32 H 2.775305 2.360469 6.080001 3.304452 4.075759 33 H 3.334617 3.904130 7.419231 2.568590 2.075251 34 H 3.345905 2.317151 6.386583 3.352810 2.059628 35 H 4.387933 4.966737 6.945271 2.534294 5.202380 36 H 4.787615 3.925376 5.467884 3.116182 5.151501 37 H 3.827573 4.629696 7.092737 3.850179 5.928581 38 H 5.212954 4.584243 6.350784 0.972465 2.488918 39 H 6.458360 4.491678 4.493329 2.328563 3.847894 40 H 6.948920 2.570449 2.608363 5.836198 5.085218 41 H 8.352748 5.191101 2.597613 4.752797 5.392161 42 H 5.822796 3.152417 5.825106 4.845602 2.128041 43 H 2.452463 6.815574 11.105590 6.150853 6.683284 44 H 8.043910 6.190501 6.756435 4.633807 3.130097 45 H 4.439358 8.714705 12.667049 7.041153 8.081375 46 H 4.898132 7.387220 10.111250 3.882064 5.891252 47 H 6.780327 10.858666 14.518048 8.493234 9.731067 48 H 7.108234 9.845353 12.366731 6.148173 8.025887 6 7 8 9 10 6 N 0.000000 7 N 5.130202 0.000000 8 N 6.979863 2.254800 0.000000 9 N 7.612526 10.697626 12.767549 0.000000 10 C 3.203326 2.980935 4.424068 10.334119 0.000000 11 C 2.491409 4.471365 5.864632 10.046104 1.558378 12 C 3.550894 2.430184 3.603346 10.352903 1.548996 13 C 4.652131 3.361864 4.203275 11.780115 1.536037 14 C 3.034507 5.407018 6.926100 10.127843 2.553807 15 C 1.297412 4.929553 6.487561 8.869533 2.546973 16 C 5.509439 4.205277 4.389359 12.885674 2.574316 17 C 5.475698 3.644493 4.510122 12.167480 2.548398 18 C 1.379280 6.026978 7.802356 6.864838 4.411135 19 C 6.842316 5.099505 4.859808 14.184074 3.864225 20 C 6.815212 4.634871 4.968093 13.523725 3.842647 21 C 6.048914 2.199934 1.323592 12.300431 3.533916 22 C 2.314152 6.502282 7.984867 7.766182 4.791640 23 C 7.380611 5.253430 5.111358 14.449555 4.328439 24 C 2.458194 6.738530 8.669357 5.389345 5.515869 25 C 6.440597 1.321886 1.355359 11.802408 4.085028 26 C 3.736011 7.974113 9.820881 4.831786 6.818723 27 C 2.841278 6.461561 8.565930 4.832362 5.546687 28 C 4.873809 8.820757 10.747259 3.509321 7.911943 29 C 4.223878 7.475259 9.609349 3.509806 6.840844 30 C 5.069603 8.599276 10.651699 2.595181 7.922394 31 C 6.470750 9.730222 11.798285 1.159990 9.243868 32 H 3.327940 4.961093 5.978715 10.940099 2.140779 33 H 2.963431 2.720347 4.198942 9.367616 2.164664 34 H 3.990534 3.305011 3.917095 10.997067 2.197729 35 H 2.808306 5.334497 7.110453 9.347002 2.829892 36 H 4.068556 5.512299 6.830498 11.091499 2.771281 37 H 3.275040 6.411618 7.883653 10.194422 3.500351 38 H 3.769286 1.992706 4.082586 9.652333 1.934924 39 H 5.246852 3.540248 4.826740 11.463733 2.713360 40 H 7.577845 5.922273 5.387354 15.027100 4.725781 41 H 7.554695 5.218434 5.569670 13.929752 4.711381 42 H 6.374800 3.227741 2.152807 12.896449 3.924953 43 H 3.356705 7.350399 8.732247 7.730812 5.807800 44 H 7.161868 2.101101 2.150378 12.001121 4.923961 45 H 4.091002 8.430775 10.130970 5.633760 7.125988 46 H 2.472331 5.646477 7.817323 5.650042 4.743982 47 H 5.836487 9.801805 11.668857 3.492021 8.899852 48 H 4.856296 7.559733 9.748082 3.492520 7.153813 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910869 3.075598 0.000000 15 C 1.507521 2.900490 3.870881 2.495283 0.000000 16 C 3.167046 3.088357 1.393887 3.838211 4.492067 17 C 3.566955 3.638554 1.394847 3.628174 4.912569 18 C 3.672774 4.411370 5.890097 4.293255 2.217667 19 C 4.447828 4.387817 2.448940 4.861247 5.831791 20 C 4.744532 4.798097 2.438510 4.689343 6.168512 21 C 4.829743 2.528403 3.456383 6.032855 5.413939 22 C 3.915464 4.550943 6.181930 4.770538 2.436321 23 C 5.075479 5.073379 2.792502 5.193765 6.529322 24 C 4.940980 5.523134 7.020983 5.352680 3.585935 25 C 5.612396 3.475133 4.082723 6.531259 6.171739 26 C 6.160036 6.702665 8.326467 6.588459 4.722507 27 C 5.225783 5.709742 7.008741 5.442070 4.126388 28 C 7.353889 7.816248 9.424184 7.674002 5.972474 29 C 6.587163 6.980080 8.277205 6.709943 5.511084 30 C 7.538242 7.937829 9.403597 7.727622 6.302779 31 C 8.918949 9.261442 10.705322 9.041622 7.719889 32 H 1.093373 2.820526 2.635026 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184079 2.624486 34 H 2.746386 1.088997 2.863280 4.224672 3.072186 35 H 2.167523 4.191355 3.541635 1.090540 2.755535 36 H 2.171110 4.245546 2.704473 1.092564 3.447494 37 H 2.163683 4.706011 4.018136 1.092475 2.726296 38 H 3.224458 2.424210 2.713717 3.780614 3.754828 39 H 3.754471 3.880304 2.130390 3.633506 4.938751 40 H 5.160772 5.067975 3.424295 5.641885 6.474507 41 H 5.625565 5.706122 3.422494 5.392029 7.024175 42 H 4.987902 2.864176 3.752757 6.272075 5.568968 43 H 4.950324 5.421568 7.181493 5.813794 3.495962 44 H 6.467541 4.458242 4.880703 7.254564 7.021168 45 H 6.338574 6.920446 8.607296 6.861666 4.845984 46 H 4.582743 5.062521 6.147614 4.727561 3.726327 47 H 8.289237 8.742013 10.415484 8.629887 6.866072 48 H 7.054315 7.379566 8.512982 7.064489 6.144269 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630498 6.796655 0.000000 19 C 1.383863 2.783039 7.992240 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512033 4.146756 6.838809 4.231524 4.779850 22 C 6.655485 7.280578 1.367523 8.010894 8.550740 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900460 7.769713 1.475712 9.253985 9.142555 25 C 4.684214 4.172531 7.311528 5.295703 4.835371 26 C 9.124041 9.134249 2.510025 10.489319 10.501496 27 C 8.073581 7.529096 2.484006 9.380062 8.907229 28 C 10.313300 10.122985 3.780484 11.671274 11.503100 29 C 9.392350 8.694619 3.763632 10.680613 10.061102 30 C 10.434854 9.928080 4.269693 11.759587 11.305324 31 C 11.782580 11.147453 5.704861 13.092297 12.514234 32 H 2.751664 3.850942 4.310081 3.981706 4.821157 33 H 4.138221 4.472347 3.619471 5.461280 5.724321 34 H 2.923702 4.160188 4.698450 4.202707 5.157791 35 H 4.564611 3.834067 4.109976 5.586502 4.990250 36 H 3.376045 3.006294 5.356499 4.162986 3.855160 37 H 4.557571 4.631622 4.321693 5.525999 5.585392 38 H 3.997469 2.872512 4.912987 5.045491 4.186856 39 H 3.350781 1.082977 6.587297 3.865981 2.145394 40 H 2.151584 3.865424 8.647363 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413255 4.633354 7.090273 4.059845 5.146848 43 H 7.572761 8.317649 2.212348 8.917906 9.574970 44 H 5.568686 4.711567 8.037501 6.063695 5.265604 45 H 9.261987 9.535342 2.740331 10.627871 10.875428 46 H 7.296594 6.558270 2.673216 8.560915 7.928050 47 H 11.252681 11.158003 4.654811 12.618309 12.535833 48 H 9.717666 8.765326 4.630805 10.952084 10.099500 21 22 23 24 25 21 C 0.000000 22 C 6.887655 0.000000 23 C 4.793467 8.844205 0.000000 24 C 7.842683 2.537908 9.783348 0.000000 25 C 2.091263 7.715991 5.337625 8.015532 0.000000 26 C 8.968356 3.031607 11.090590 1.400527 9.218763 27 C 7.911505 3.763482 9.721502 1.400276 7.722535 28 C 9.998754 4.411699 12.189117 2.421695 10.037701 29 C 9.059241 4.946478 10.951840 2.422007 8.677720 30 C 10.040645 5.207962 12.127608 2.794165 9.793321 31 C 11.272612 6.619175 13.399300 4.229356 10.873863 32 H 4.832719 4.221127 4.846486 5.693969 5.970460 33 H 3.238989 3.841485 6.110582 4.617084 3.884519 34 H 2.644548 4.518949 5.146545 5.956956 4.136226 35 H 6.343381 4.880549 5.735458 4.918462 6.513519 36 H 6.019934 5.791783 4.337651 6.413279 6.495697 37 H 6.910566 4.657054 5.955718 5.393453 7.551914 38 H 3.704744 5.656214 5.087456 5.588555 3.184610 39 H 4.596152 7.261510 3.369174 7.389679 4.183261 40 H 4.721940 8.516109 2.161383 9.973623 6.026179 41 H 5.584361 9.420551 2.144243 9.811923 5.309300 42 H 1.080325 6.935342 4.875566 8.213273 3.150622 43 H 7.626661 1.079884 9.814447 2.942686 8.520566 44 H 3.135517 8.553124 5.900930 8.605651 1.080409 45 H 9.184085 2.744610 11.344264 2.162193 9.659263 46 H 7.221717 4.025471 8.807197 2.146568 6.913602 47 H 10.898910 5.074873 13.184652 3.404355 11.000255 48 H 9.326597 5.884770 11.093083 3.404982 8.707125 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803859 6.149266 8.073749 7.527733 8.391016 33 H 5.757254 4.827861 6.831833 6.066425 6.965080 34 H 7.023132 6.362162 8.230365 7.672229 8.516987 35 H 6.212279 4.762112 7.163620 5.942673 7.048658 36 H 7.669785 6.422916 8.738818 7.661583 8.736420 37 H 6.492531 5.654604 7.606960 6.901232 7.786389 38 H 6.948037 5.177589 7.789655 6.253895 7.489197 39 H 8.782716 6.971057 9.663702 8.043916 9.336456 40 H 11.150946 10.207267 12.381632 11.535074 12.558639 41 H 11.193665 9.449170 12.122514 10.524425 11.819338 42 H 9.270613 8.448116 10.383206 9.653472 10.557802 43 H 2.929508 4.299335 4.257942 5.300042 5.282923 44 H 9.812631 8.162117 10.524286 8.998194 10.153036 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279449 3.311500 0.000000 34 H 9.881281 2.593545 1.778255 0.000000 35 H 8.298004 3.058455 4.283615 4.731033 0.000000 36 H 10.024114 2.492618 4.743878 4.530638 1.775885 37 H 9.105289 2.474386 4.898078 4.856641 1.774421 38 H 8.656188 4.034877 2.572571 3.479096 3.481418 39 H 10.486861 4.306808 4.508516 4.617310 3.519986 40 H 13.918060 4.511801 6.141405 4.678096 6.462064 41 H 12.964693 5.797130 6.571478 6.157617 5.546160 42 H 11.838012 4.756417 3.632102 2.540626 6.742265 43 H 6.622845 5.156465 4.671863 5.293199 5.938652 44 H 11.138401 6.907503 4.774782 5.187891 7.120397 45 H 4.583639 6.828259 6.011984 7.076053 6.644565 46 H 4.597385 5.589709 4.282837 5.827182 3.960509 47 H 2.675785 8.947616 7.746427 9.088401 8.163707 48 H 2.675810 8.059886 6.517161 8.175289 6.187972 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979975 4.815645 0.000000 39 H 3.152195 4.691199 2.393732 0.000000 40 H 4.970881 6.179649 6.022945 4.948343 0.000000 41 H 4.520042 6.286689 4.733831 2.493972 4.298048 42 H 6.246015 7.042927 4.522104 5.254214 4.318626 43 H 6.830372 5.623674 6.644700 8.319345 9.355841 44 H 7.183408 8.308057 3.708463 4.557882 6.825088 45 H 7.949721 6.655209 7.500017 9.294445 11.201733 46 H 5.631386 5.100117 4.219002 5.944184 9.440424 47 H 9.706764 8.492934 8.835931 10.724546 13.291409 48 H 7.931975 7.348930 6.309268 8.009174 11.863828 41 42 43 44 45 41 H 0.000000 42 H 6.042071 0.000000 43 H 10.463755 7.606381 0.000000 44 H 5.539907 4.166540 9.360684 0.000000 45 H 11.637185 9.364437 2.295319 10.334856 0.000000 46 H 8.426027 7.827581 4.765940 7.323112 4.294904 47 H 13.175539 11.236761 4.714738 11.497093 2.454856 48 H 10.459989 10.014407 6.315972 8.904386 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833758 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9416637895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8995465137 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3368 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2801. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1330 231. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000628 -0.000003564 -0.000002324 2 9 0.000000402 -0.000002242 -0.000000395 3 9 -0.000000361 0.000002002 0.000000457 4 8 -0.000000281 0.000001772 0.000000609 5 7 0.000000291 -0.000000952 0.000003411 6 7 -0.000000188 -0.000000657 -0.000001592 7 7 0.000000055 0.000000679 0.000004142 8 7 0.000000227 -0.000000598 0.000005639 9 7 -0.000000701 0.000001799 -0.000000388 10 6 -0.000000076 0.000000273 0.000000170 11 6 0.000000102 -0.000000587 -0.000001772 12 6 0.000000182 -0.000001323 0.000001437 13 6 -0.000000105 0.000000714 0.000000264 14 6 -0.000000295 0.000001151 -0.000002974 15 6 0.000000398 -0.000000913 -0.000001979 16 6 0.000000105 -0.000000574 -0.000000097 17 6 -0.000000393 0.000002395 0.000000533 18 6 0.000000171 -0.000001468 -0.000001839 19 6 -0.000000023 -0.000000158 -0.000000064 20 6 -0.000000494 0.000002857 0.000000661 21 6 0.000000372 -0.000001875 0.000004224 22 6 0.000000488 -0.000003182 -0.000001975 23 6 -0.000000219 0.000001542 0.000000496 24 6 0.000000096 -0.000000775 -0.000001563 25 6 -0.000000013 0.000000552 0.000005371 26 6 0.000000292 -0.000001836 -0.000001954 27 6 -0.000000224 0.000000911 -0.000000772 28 6 0.000000198 -0.000001048 -0.000001751 29 6 -0.000000258 0.000001599 -0.000000599 30 6 -0.000000100 0.000000620 -0.000001037 31 6 0.000000125 0.000001470 -0.000000935 32 1 0.000000182 -0.000001366 -0.000002150 33 1 0.000000264 -0.000001503 0.000001569 34 1 0.000000492 -0.000002511 0.000001069 35 1 -0.000000427 0.000002167 -0.000002712 36 1 -0.000000360 0.000001737 -0.000003027 37 1 -0.000000214 0.000000700 -0.000004419 38 1 -0.000000241 0.000001700 0.000001963 39 1 -0.000000626 0.000003367 0.000000812 40 1 0.000000204 -0.000001168 -0.000000201 41 1 -0.000000718 0.000004210 0.000000928 42 1 0.000000568 -0.000002858 0.000003723 43 1 0.000000706 -0.000004346 -0.000002304 44 1 -0.000000139 0.000001642 0.000006536 45 1 0.000000467 -0.000003030 -0.000002612 46 1 -0.000000312 0.000001610 -0.000000467 47 1 0.000000259 -0.000001804 -0.000002118 48 1 -0.000000508 0.000002867 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006536 RMS 0.000001802 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 0.000000053 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 127 226 DE= -8.19D-12 DEPred=-1.22D-11 R= 6.71D-01 Trust test= 6.71D-01 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00299 0.00370 0.00501 0.00507 0.00570 Eigenvalues --- 0.00834 0.01016 0.01205 0.01509 0.01514 Eigenvalues --- 0.01725 0.01857 0.01925 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02214 0.02222 0.02231 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02481 Eigenvalues --- 0.02517 0.02622 0.02793 0.03691 0.03981 Eigenvalues --- 0.05022 0.05179 0.05317 0.05522 0.05622 Eigenvalues --- 0.05701 0.06007 0.06400 0.06540 0.06965 Eigenvalues --- 0.08197 0.08433 0.08443 0.09335 0.12304 Eigenvalues --- 0.14649 0.15151 0.15514 0.15903 0.15979 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16110 0.16183 0.16482 0.16741 Eigenvalues --- 0.17353 0.19614 0.21587 0.22109 0.22216 Eigenvalues --- 0.22878 0.23162 0.23281 0.24086 0.24096 Eigenvalues --- 0.24649 0.24865 0.24941 0.25023 0.25118 Eigenvalues --- 0.25684 0.25888 0.26406 0.27012 0.28018 Eigenvalues --- 0.28793 0.29573 0.30119 0.31628 0.31923 Eigenvalues --- 0.32724 0.33306 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34714 0.34886 0.35033 0.35249 Eigenvalues --- 0.35492 0.35497 0.35580 0.35618 0.35674 Eigenvalues --- 0.35760 0.35808 0.36067 0.36078 0.36598 Eigenvalues --- 0.37165 0.40725 0.41773 0.42350 0.42701 Eigenvalues --- 0.43002 0.43758 0.44347 0.46094 0.46662 Eigenvalues --- 0.46775 0.47001 0.47647 0.47886 0.48030 Eigenvalues --- 0.48435 0.49327 0.50079 0.50643 0.52277 Eigenvalues --- 0.52599 0.53745 0.55726 0.56581 0.61417 Eigenvalues --- 0.63954 0.67740 1.33712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-3.44608038D-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= 2.98670419D-03 Skip linear search -- no minimum in search direction. 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 -0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 -0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91076 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96069 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.13064 D102 0.02405 -0.00000 0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 0.00000 0.00000 0.00000 0.00000 0.00933 D104 -3.11917 -0.00000 0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00623 -0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 -0.00000 -0.00000 3.13695 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 3.12347 -0.00000 0.00000 0.00000 0.00000 3.12347 D112 -0.01142 0.00000 0.00000 0.00000 0.00000 -0.01142 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 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 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 0.000027 0.000004 NO Predicted change in Energy=-1.147399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701403 2.596215 2 9 0 -3.549699 -0.999448 1.766626 3 9 0 -6.991869 -0.956887 -1.398888 4 8 0 -0.814831 0.236345 -1.265753 5 7 0 -2.119065 2.019094 0.700598 6 7 0 1.555740 -1.052734 0.249912 7 7 0 -1.848860 2.725715 -0.421690 8 7 0 -3.658661 3.572105 0.623476 9 7 0 8.633016 0.990591 -1.670382 10 6 0 -1.514118 -0.222429 -0.134662 11 6 0 -0.878724 -1.580932 0.288765 12 6 0 -1.367056 0.817487 1.003905 13 6 0 -2.998751 -0.433054 -0.467700 14 6 0 -0.818890 -2.561900 -0.886638 15 6 0 0.489464 -1.408480 0.897814 16 6 0 -3.943046 -0.805918 0.487391 17 6 0 -3.470897 -0.247722 -1.767057 18 6 0 2.658967 -0.984282 1.074907 19 6 0 -5.286148 -0.988222 0.208248 20 6 0 -4.810061 -0.420028 -2.100280 21 6 0 -3.203654 2.529731 1.300470 22 6 0 2.417500 -1.300399 2.383297 23 6 0 -5.695409 -0.787373 -1.100597 24 6 0 3.954005 -0.573948 0.498516 25 6 0 -2.799204 3.644535 -0.422032 26 6 0 5.152195 -0.726449 1.207431 27 6 0 3.990406 -0.017020 -0.785727 28 6 0 6.357604 -0.323691 0.655665 29 6 0 5.190423 0.387238 -1.349054 30 6 0 6.379643 0.236281 -0.627172 31 6 0 7.625827 0.653165 -1.204239 32 1 0 -1.530254 -1.997718 1.061593 33 1 0 -0.312887 1.081553 1.107289 34 1 0 -1.735001 0.429370 1.952533 35 1 0 -0.160206 -2.178870 -1.666832 36 1 0 -1.815016 -2.714663 -1.308648 37 1 0 -0.436358 -3.527130 -0.546785 38 1 0 -1.012603 1.183173 -1.366204 39 1 0 -2.758060 0.032934 -2.532521 40 1 0 -5.983067 -1.274518 0.985432 41 1 0 -5.163969 -0.273724 -3.113434 42 1 0 -3.612981 2.120609 2.212706 43 1 0 3.102401 -1.307196 3.218171 44 1 0 -2.866867 4.390503 -1.200644 45 1 0 5.152723 -1.174064 2.194987 46 1 0 3.064107 0.097030 -1.336048 47 1 0 7.280624 -0.446555 1.210566 48 1 0 5.210071 0.820110 -2.342752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447602 0.000000 3 F 8.755264 4.676626 0.000000 4 O 4.599948 4.266382 6.292641 0.000000 5 N 5.073689 3.506384 6.083463 2.957323 0.000000 6 N 2.560116 5.326234 8.705708 3.094927 4.810763 7 N 5.960658 4.643105 6.400548 2.824646 1.353460 8 N 7.159156 4.713572 5.975952 4.773244 2.188183 9 N 9.348065 12.813736 15.748124 9.486539 11.058328 10 C 3.851072 2.891754 5.669519 1.406714 2.467397 11 C 2.834504 3.107459 6.372452 2.392301 3.829914 12 C 3.663032 2.940566 6.368700 2.407079 1.449611 13 C 5.014756 2.369928 4.133583 2.419605 2.855135 14 C 3.920893 4.115627 6.398760 2.823813 5.019490 15 C 1.745063 4.151744 7.838949 3.014575 4.311797 16 C 5.234196 1.352264 3.588337 3.734376 3.369430 17 C 6.251242 3.613616 3.610499 2.745963 3.613202 18 C 2.534357 6.247098 9.962883 4.363014 5.655967 19 C 6.542505 2.333222 2.343790 4.864661 4.395085 20 C 7.399937 4.108187 2.353817 4.133900 4.586468 21 C 5.942773 3.576612 5.813227 4.189463 1.340495 22 C 1.715573 6.006523 10.146879 5.111273 5.867788 23 C 7.497611 3.587480 1.341089 4.989521 4.889867 24 C 3.981633 7.621990 11.115707 5.148885 6.606579 25 C 7.097806 5.188453 6.301251 4.033034 2.089245 26 C 4.705682 8.724115 12.422733 6.530621 7.788846 27 C 4.968924 8.020777 11.039460 4.835796 6.609127 28 C 6.079666 9.992273 13.521484 7.446429 8.794577 29 C 6.287193 9.381902 12.256320 6.007727 7.764834 30 C 6.759470 10.288300 13.446803 7.222758 8.784613 31 C 8.190514 11.681162 14.707386 8.451167 10.022828 32 H 2.775306 2.360460 6.080011 3.304453 4.075757 33 H 3.334589 3.904132 7.419229 2.568590 2.075250 34 H 3.345895 2.317156 6.386579 3.352810 2.059628 35 H 4.387941 4.966722 6.945261 2.534297 5.202380 36 H 4.787621 3.925353 5.467881 3.116193 5.151502 37 H 3.827587 4.629681 7.092740 3.850182 5.928581 38 H 5.212931 4.584246 6.350790 0.972465 2.488914 39 H 6.458359 4.491678 4.493329 2.328566 3.847883 40 H 6.948926 2.570449 2.608363 5.836198 5.085226 41 H 8.352752 5.191101 2.597613 4.752799 5.392151 42 H 5.822792 3.152420 5.825073 4.845593 2.128041 43 H 2.452463 6.815579 11.105595 6.150837 6.683269 44 H 8.043885 6.190519 6.756442 4.633802 3.130097 45 H 4.439357 8.714708 12.667052 7.041141 8.081359 46 H 4.898133 7.387238 10.111249 3.882076 5.891310 47 H 6.780327 10.858673 14.518049 8.493226 9.731066 48 H 7.108235 9.845372 12.366727 6.148183 8.025944 6 7 8 9 10 6 N 0.000000 7 N 5.130208 0.000000 8 N 6.979875 2.254800 0.000000 9 N 7.612526 10.697646 12.767589 0.000000 10 C 3.203332 2.980939 4.424062 10.334128 0.000000 11 C 2.491409 4.471367 5.864628 10.046104 1.558379 12 C 3.550911 2.430183 3.603346 10.352933 1.548996 13 C 4.652135 3.361872 4.203266 11.780119 1.536037 14 C 3.034501 5.407022 6.926093 10.127832 2.553808 15 C 1.297412 4.929547 6.487560 8.869533 2.546972 16 C 5.509443 4.205292 4.389360 12.885681 2.574316 17 C 5.475700 3.644495 4.510098 12.167477 2.548399 18 C 1.379280 6.026972 7.802363 6.864839 4.411135 19 C 6.842319 5.099520 4.859806 14.184079 3.864225 20 C 6.815214 4.634876 4.968067 13.523719 3.842647 21 C 6.048930 2.199934 1.323593 12.300474 3.533910 22 C 2.314152 6.502260 7.984860 7.766183 4.791634 23 C 7.380614 5.253441 5.111342 14.449554 4.328439 24 C 2.458194 6.738532 8.669374 5.389345 5.515873 25 C 6.440604 1.321886 1.355359 11.802435 4.085026 26 C 3.736013 7.974099 9.820883 4.831786 6.818723 27 C 2.841276 6.461591 8.565973 4.832362 5.546699 28 C 4.873811 8.820750 10.747270 3.509321 7.911945 29 C 4.223877 7.475292 9.609398 3.509806 6.840857 30 C 5.069603 8.599289 10.651731 2.595181 7.922402 31 C 6.470750 9.730239 11.798322 1.159990 9.243877 32 H 3.327939 4.961095 5.978711 10.940098 2.140779 33 H 2.963451 2.720342 4.198944 9.367652 2.164664 34 H 3.990555 3.305011 3.917096 10.997103 2.197729 35 H 2.808302 5.334500 7.110444 9.346992 2.829891 36 H 4.068552 5.512309 6.830489 11.091490 2.771283 37 H 3.275029 6.411622 7.883647 10.194402 3.500352 38 H 3.769284 1.992704 4.082578 9.652336 1.934924 39 H 5.246854 3.540243 4.826710 11.463726 2.713361 40 H 7.577848 5.922290 5.387359 15.027107 4.725780 41 H 7.554696 5.218435 5.569637 13.929741 4.711382 42 H 6.374821 3.227741 2.152807 12.896502 3.924944 43 H 3.356706 7.350370 8.732237 7.730814 5.807793 44 H 7.161871 2.101101 2.150378 12.001141 4.923961 45 H 4.091005 8.430744 10.130955 5.633760 7.125984 46 H 2.472327 5.646529 7.817384 5.650042 4.744000 47 H 5.836489 9.801788 11.668858 3.492022 8.899852 48 H 4.856294 7.559784 9.748148 3.492520 7.153830 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900492 3.870882 2.495283 0.000000 16 C 3.167044 3.088359 1.393887 3.838201 4.492069 17 C 3.566961 3.638551 1.394847 3.628181 4.912572 18 C 3.672774 4.411379 5.890098 4.293254 2.217667 19 C 4.447828 4.387818 2.448940 4.861238 5.831794 20 C 4.744538 4.798093 2.438510 4.689348 6.168515 21 C 4.829740 2.528403 3.456371 6.032847 5.413941 22 C 3.915464 4.550937 6.181929 4.770543 2.436321 23 C 5.075482 5.073376 2.792502 5.193762 6.529325 24 C 4.940980 5.523151 7.020986 5.352676 3.585935 25 C 5.612395 3.475132 4.082723 6.531258 6.171734 26 C 6.160039 6.702671 8.326468 6.588464 4.722509 27 C 5.225781 5.709780 7.008747 5.442052 4.126387 28 C 7.353891 7.816260 9.424186 7.674004 5.972475 29 C 6.587161 6.980119 8.277211 6.709925 5.511083 30 C 7.538242 7.937856 9.403601 7.727614 6.302779 31 C 8.918949 9.261471 10.705326 9.041613 7.719889 32 H 1.093373 2.820522 2.635032 2.149406 2.110281 33 H 2.842354 1.091646 3.462440 4.184081 2.624484 34 H 2.746388 1.088997 2.863278 4.224671 3.072194 35 H 2.167523 4.191358 3.541628 1.090540 2.755536 36 H 2.171110 4.245545 2.704470 1.092564 3.447494 37 H 2.163682 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424207 2.713721 3.780619 3.754817 39 H 3.754480 3.880300 2.130390 3.633521 4.938754 40 H 5.160770 5.067977 3.424295 5.641872 6.474510 41 H 5.625573 5.706117 3.422494 5.392038 7.024179 42 H 4.987897 2.864176 3.752739 6.272063 5.568974 43 H 4.950324 5.421558 7.181491 5.813800 3.495962 44 H 6.467541 4.458241 4.880706 7.254565 7.021161 45 H 6.338579 6.920438 8.607295 6.861681 4.845987 46 H 4.582739 5.062573 6.147623 4.727531 3.726324 47 H 8.289239 8.742018 10.415484 8.629894 6.866073 48 H 7.054312 7.379615 8.512990 7.064463 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630503 6.796654 0.000000 19 C 1.383864 2.783039 7.992244 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512029 4.146732 6.838821 4.231515 4.779824 22 C 6.655488 7.280576 1.367523 8.010898 8.550740 23 C 2.364916 2.384082 8.635230 1.385969 1.384973 24 C 7.900466 7.769712 1.475712 9.253989 9.142554 25 C 4.684224 4.172520 7.311525 5.295713 4.835362 26 C 9.124045 9.134248 2.510026 10.489323 10.501495 27 C 8.073590 7.529095 2.484007 9.380068 8.907227 28 C 10.313305 10.122983 3.780484 11.671279 11.503097 29 C 9.392360 8.694617 3.763632 10.680619 10.061098 30 C 10.434862 9.928078 4.269693 11.759593 11.305320 31 C 11.782588 11.147450 5.704861 13.092302 12.514230 32 H 2.751665 3.850953 4.310081 3.981711 4.821170 33 H 4.138222 4.472345 3.619480 5.461280 5.724318 34 H 2.923703 4.160184 4.698467 4.202706 5.157786 35 H 4.564598 3.834065 4.109977 5.586488 4.990246 36 H 3.376029 3.006306 5.356499 4.162971 3.855169 37 H 4.557564 4.631632 4.321689 5.525993 5.585402 38 H 3.997474 2.872517 4.912974 5.045497 4.186861 39 H 3.350781 1.082977 6.587294 3.865980 2.145394 40 H 2.151584 3.865424 8.647369 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413241 4.633324 7.090293 4.059824 5.146812 43 H 7.572764 8.317646 2.212349 8.917911 9.574969 44 H 5.568699 4.711560 8.037493 6.063710 5.265600 45 H 9.261989 9.535341 2.740331 10.627874 10.875429 46 H 7.296606 6.558270 2.673216 8.560923 7.928047 47 H 11.252684 11.158000 4.654811 12.618312 12.535831 48 H 9.717677 8.765324 4.630805 10.952091 10.099495 21 22 23 24 25 21 C 0.000000 22 C 6.887654 0.000000 23 C 4.793448 8.844208 0.000000 24 C 7.842706 2.537909 9.783349 0.000000 25 C 2.091263 7.715973 5.337626 8.015538 0.000000 26 C 8.968365 3.031606 11.090592 1.400527 9.218753 27 C 7.911552 3.763484 9.721502 1.400276 7.722569 28 C 9.998771 4.411699 12.189117 2.421695 10.037698 29 C 9.059292 4.946480 10.951840 2.422008 8.677759 30 C 10.040682 5.207964 12.127608 2.794166 9.793340 31 C 11.272653 6.619176 13.399300 4.229356 10.873887 32 H 4.832713 4.221128 4.846495 5.693969 5.970460 33 H 3.238992 3.841472 6.110580 4.617105 3.884517 34 H 2.644549 4.518952 5.146542 5.956980 4.136226 35 H 6.343372 4.880555 5.735448 4.918459 6.513515 36 H 6.019923 5.791787 4.337647 6.413276 6.495699 37 H 6.910560 4.657061 5.955721 5.393443 7.551913 38 H 3.704736 5.656191 5.087462 5.588547 3.184604 39 H 4.596125 7.261506 3.369174 7.389676 4.183242 40 H 4.721937 8.516115 2.161383 9.973630 6.026194 41 H 5.584330 9.420551 2.144243 9.811920 5.309285 42 H 1.080325 6.935352 4.875535 8.213304 3.150623 43 H 7.626657 1.079884 9.814450 2.942687 8.520543 44 H 3.135518 8.553101 5.900936 8.605651 1.080409 45 H 9.184078 2.744607 11.344266 2.162193 9.659236 46 H 7.221779 4.025474 8.807198 2.146568 6.913656 47 H 10.898919 5.074871 13.184653 3.404355 11.000242 48 H 9.326663 5.884773 11.093082 3.404982 8.707183 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149264 8.073750 7.527731 8.391016 33 H 5.757258 4.827909 6.831846 6.066474 6.965112 34 H 7.023145 6.362203 8.230384 7.672272 8.517019 35 H 6.212287 4.762092 7.163625 5.942653 7.048650 36 H 7.669790 6.422901 8.738821 7.661567 8.736413 37 H 6.492535 5.654574 7.606958 6.901201 7.786372 38 H 6.948021 5.177598 7.789644 6.253906 7.489197 39 H 8.782713 6.971053 9.663697 8.043912 9.336451 40 H 11.150951 10.207275 12.381638 11.535083 12.558646 41 H 11.193662 9.449164 12.122509 10.524416 11.819331 42 H 9.270633 8.448169 10.383233 9.653529 10.557847 43 H 2.929505 4.299338 4.257942 5.300046 5.282926 44 H 9.812614 8.162145 10.524276 8.998227 10.153048 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279484 3.311493 0.000000 34 H 9.881316 2.593540 1.778255 0.000000 35 H 8.297995 3.058455 4.283622 4.731035 0.000000 36 H 10.024105 2.492617 4.743880 4.530634 1.775885 37 H 9.105270 2.474387 4.898078 4.856641 1.774421 38 H 8.656190 4.034876 2.572566 3.479094 3.481421 39 H 10.486855 4.306821 4.508513 4.617306 3.519992 40 H 13.918068 4.511802 6.141406 4.678095 6.462048 41 H 12.964684 5.797144 6.571474 6.157611 5.546159 42 H 11.838062 4.756410 3.632108 2.540627 6.742254 43 H 6.622848 5.156466 4.671845 5.293199 5.938659 44 H 11.138417 6.907504 4.774780 5.187891 7.120394 45 H 4.583639 6.828263 6.011970 7.076053 6.644584 46 H 4.597385 5.589706 4.282904 5.827234 3.960472 47 H 2.675786 8.947618 7.746430 9.088413 8.163717 48 H 2.675810 8.059883 6.517223 8.175340 6.187942 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979988 4.815648 0.000000 39 H 3.152219 4.691216 2.393734 0.000000 40 H 4.970862 6.179639 6.022952 4.948343 0.000000 41 H 4.520057 6.286704 4.733835 2.493972 4.298048 42 H 6.245996 7.042918 4.522095 5.254184 4.318610 43 H 6.830376 5.623684 6.644674 8.319339 9.355849 44 H 7.183413 8.308058 3.708459 4.557865 6.825107 45 H 7.949735 6.655228 7.499993 9.294443 11.201738 46 H 5.631360 5.100072 4.219027 5.944181 9.440433 47 H 9.706772 8.492940 8.835914 10.724541 13.291414 48 H 7.931951 7.348888 6.309290 8.009169 11.863837 41 42 43 44 45 41 H 0.000000 42 H 6.042033 0.000000 43 H 10.463754 7.606389 0.000000 44 H 5.539896 4.166540 9.360655 0.000000 45 H 11.637185 9.364441 2.295311 10.334822 0.000000 46 H 8.426019 7.827646 4.765945 7.323162 4.294904 47 H 13.175535 11.236781 4.714736 11.497071 2.454856 48 H 10.459978 10.014477 6.315977 8.904440 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off 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 0.0627194 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9415831931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8994659025 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.33D-15 for 1849. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2223 2133. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1849. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3447 3026. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000525 -0.000003422 -0.000002285 2 9 0.000000375 -0.000002241 -0.000000419 3 9 -0.000000301 0.000001995 0.000000470 4 8 -0.000000263 0.000001557 0.000000595 5 7 0.000000236 -0.000000854 0.000003170 6 7 0.000000331 -0.000000118 -0.000001701 7 7 -0.000000146 0.000000514 0.000003928 8 7 0.000000375 -0.000000869 0.000005649 9 7 0.000000049 0.000002078 -0.000000724 10 6 0.000000061 0.000000122 0.000000087 11 6 0.000000006 -0.000000297 -0.000001760 12 6 0.000000301 -0.000001332 0.000001557 13 6 -0.000000080 0.000000649 0.000000237 14 6 -0.000000253 0.000001145 -0.000003107 15 6 -0.000000141 -0.000001500 -0.000001630 16 6 0.000000059 -0.000000592 0.000000156 17 6 -0.000000475 0.000002359 0.000000510 18 6 0.000000370 -0.000001564 -0.000001641 19 6 0.000000051 -0.000000135 0.000000076 20 6 -0.000000484 0.000002837 0.000000686 21 6 0.000000235 -0.000001381 0.000004186 22 6 0.000000515 -0.000003264 -0.000002365 23 6 -0.000000295 0.000001609 0.000000244 24 6 0.000000035 -0.000000828 -0.000001530 25 6 0.000000028 0.000000599 0.000005719 26 6 0.000000245 -0.000001749 -0.000002079 27 6 -0.000000099 0.000000905 -0.000000818 28 6 0.000000160 -0.000001031 -0.000001959 29 6 -0.000000159 0.000001626 -0.000000433 30 6 0.000000032 0.000000674 -0.000001095 31 6 -0.000000991 0.000001072 -0.000000430 32 1 0.000000190 -0.000001386 -0.000002145 33 1 0.000000343 -0.000001456 0.000001632 34 1 0.000000434 -0.000002597 0.000001125 35 1 -0.000000425 0.000002165 -0.000002716 36 1 -0.000000381 0.000001737 -0.000003039 37 1 -0.000000215 0.000000697 -0.000004404 38 1 -0.000000304 0.000001859 0.000001874 39 1 -0.000000505 0.000003351 0.000000773 40 1 0.000000189 -0.000001141 -0.000000176 41 1 -0.000000688 0.000004170 0.000000961 42 1 0.000000606 -0.000002830 0.000003756 43 1 0.000000696 -0.000004361 -0.000002322 44 1 -0.000000149 0.000001588 0.000006536 45 1 0.000000487 -0.000003124 -0.000002606 46 1 -0.000000296 0.000001691 -0.000000442 47 1 0.000000248 -0.000001881 -0.000002152 48 1 -0.000000530 0.000002953 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006536 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 0.000000457 RMS 0.000000108 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= 5.96D-11 DEPred=-1.15D-11 R=-5.19D+00 Trust test=-5.19D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00299 0.00370 0.00501 0.00507 0.00570 Eigenvalues --- 0.00834 0.01016 0.01205 0.01509 0.01514 Eigenvalues --- 0.01725 0.01857 0.01925 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02214 0.02222 0.02231 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02481 Eigenvalues --- 0.02517 0.02622 0.02793 0.03691 0.03981 Eigenvalues --- 0.05022 0.05179 0.05317 0.05522 0.05622 Eigenvalues --- 0.05701 0.06007 0.06400 0.06540 0.06965 Eigenvalues --- 0.08197 0.08433 0.08443 0.09335 0.12304 Eigenvalues --- 0.14649 0.15151 0.15514 0.15903 0.15979 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16110 0.16183 0.16482 0.16741 Eigenvalues --- 0.17353 0.19614 0.21587 0.22109 0.22216 Eigenvalues --- 0.22878 0.23162 0.23281 0.24086 0.24096 Eigenvalues --- 0.24649 0.24865 0.24941 0.25023 0.25118 Eigenvalues --- 0.25684 0.25888 0.26406 0.27012 0.28018 Eigenvalues --- 0.28793 0.29573 0.30119 0.31628 0.31923 Eigenvalues --- 0.32724 0.33306 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34714 0.34886 0.35033 0.35249 Eigenvalues --- 0.35492 0.35497 0.35580 0.35618 0.35674 Eigenvalues --- 0.35760 0.35808 0.36067 0.36078 0.36598 Eigenvalues --- 0.37165 0.40725 0.41773 0.42350 0.42701 Eigenvalues --- 0.43002 0.43758 0.44347 0.46094 0.46662 Eigenvalues --- 0.46775 0.47001 0.47647 0.47886 0.48030 Eigenvalues --- 0.48435 0.49327 0.50079 0.50643 0.52277 Eigenvalues --- 0.52599 0.53745 0.55726 0.56581 0.61417 Eigenvalues --- 0.63954 0.67740 1.33712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-2.92584364D-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: 0.21647 0.78353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002271 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 3.29769 -0.00000 -0.00000 0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 -0.00000 0.00000 3.24196 R3 2.55541 -0.00000 -0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 0.00000 -0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 -0.00000 0.00000 1.83769 R7 2.55767 0.00000 -0.00000 0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 -0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 -0.00000 0.00000 2.45175 R11 2.60646 0.00000 -0.00000 0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 -0.00000 0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 -0.00000 0.00000 2.19206 R16 2.94491 -0.00000 -0.00000 0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 -0.00000 0.00000 2.89532 R20 2.84880 0.00000 -0.00000 0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 -0.00000 0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 -0.00000 0.00000 2.04551 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 2.64661 -0.00000 -0.00000 0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 -0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71212 -0.00000 -0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 -0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 -0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 0.00000 -0.00000 0.00000 2.09751 A4 1.91104 -0.00000 -0.00000 0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 -0.00000 -0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 -0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 0.00000 -0.00000 0.00000 -0.00000 1.79123 A9 1.87558 -0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90167 -0.00000 0.00000 -0.00000 0.00000 1.90167 A11 1.92928 0.00000 -0.00000 0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 0.00000 1.92497 A13 1.91077 -0.00000 -0.00000 0.00000 -0.00000 1.91077 A14 1.92111 0.00000 0.00000 -0.00000 0.00000 1.92111 A15 1.94509 -0.00000 -0.00000 0.00000 -0.00000 1.94509 A16 1.96069 0.00000 0.00000 -0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 -0.00000 0.00000 -0.00000 1.92595 A19 1.89807 0.00000 -0.00000 0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 -0.00000 0.00000 -0.00000 1.87429 A21 1.93205 -0.00000 -0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 -0.00000 0.00000 1.89680 A23 1.87802 0.00000 -0.00000 0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 0.00000 1.90042 A25 1.94867 0.00000 -0.00000 0.00000 -0.00000 1.94867 A26 1.90709 -0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 0.00000 0.00000 -0.00000 0.00000 2.14468 A28 2.10705 -0.00000 -0.00000 0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 -0.00000 0.00000 2.03143 A30 1.92576 0.00000 -0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 -0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91847 -0.00000 -0.00000 0.00000 -0.00000 1.91847 A33 1.90018 0.00000 0.00000 -0.00000 0.00000 1.90018 A34 1.89799 0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 0.00000 -0.00000 0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 -0.00000 0.00000 -0.00000 0.00000 2.11334 A38 2.18401 0.00000 -0.00000 0.00000 -0.00000 2.18401 A39 2.08222 0.00000 0.00000 -0.00000 0.00000 2.08222 A40 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 A41 2.15859 -0.00000 -0.00000 0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 0.00000 -0.00000 0.00000 2.13257 A43 2.06015 -0.00000 -0.00000 0.00000 -0.00000 2.06015 A44 2.09044 0.00000 0.00000 -0.00000 0.00000 2.09044 A45 2.00376 -0.00000 0.00000 0.00000 0.00000 2.00376 A46 2.07385 0.00000 0.00000 0.00000 0.00000 2.07385 A47 2.20548 -0.00000 -0.00000 -0.00000 -0.00000 2.20548 A48 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 A49 2.11168 -0.00000 0.00000 0.00000 0.00000 2.11168 A50 2.12498 -0.00000 -0.00000 0.00000 -0.00000 2.12498 A51 2.06630 0.00000 -0.00000 0.00000 -0.00000 2.06630 A52 2.12003 -0.00000 0.00000 -0.00000 0.00000 2.12003 A53 2.09686 0.00000 0.00000 -0.00000 0.00000 2.09686 A54 1.92756 -0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 -0.00000 -0.00000 0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 -0.00000 -0.00000 0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 -0.00000 0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 -0.00000 0.00000 -0.00000 -0.00165 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 0.000023 0.000004 NO Predicted change in Energy=-5.411506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763095 -1.701427 2.596209 2 9 0 -3.549693 -0.999423 1.766636 3 9 0 -6.991876 -0.956884 -1.398866 4 8 0 -0.814834 0.236331 -1.265768 5 7 0 -2.119053 2.019096 0.700581 6 7 0 1.555737 -1.052735 0.249912 7 7 0 -1.848859 2.725707 -0.421716 8 7 0 -3.658641 3.572115 0.623467 9 7 0 8.633009 0.990625 -1.670361 10 6 0 -1.514117 -0.222434 -0.134670 11 6 0 -0.878727 -1.580936 0.288761 12 6 0 -1.367044 0.817489 1.003890 13 6 0 -2.998752 -0.433055 -0.467699 14 6 0 -0.818894 -2.561908 -0.886640 15 6 0 0.489462 -1.408489 0.897811 16 6 0 -3.943045 -0.805905 0.487400 17 6 0 -3.470903 -0.247737 -1.767056 18 6 0 2.658964 -0.984291 1.074907 19 6 0 -5.286149 -0.988207 0.208265 20 6 0 -4.810068 -0.420042 -2.100272 21 6 0 -3.203630 2.529743 1.300464 22 6 0 2.417499 -1.300422 2.383293 23 6 0 -5.695414 -0.787371 -1.100581 24 6 0 3.954002 -0.573949 0.498519 25 6 0 -2.799198 3.644531 -0.422053 26 6 0 5.152194 -0.726474 1.207425 27 6 0 3.990399 -0.016989 -0.785710 28 6 0 6.357602 -0.323707 0.655663 29 6 0 5.190415 0.387279 -1.349032 30 6 0 6.379637 0.236298 -0.627160 31 6 0 7.625820 0.653191 -1.204221 32 1 0 -1.530259 -1.997719 1.061589 33 1 0 -0.312873 1.081552 1.107265 34 1 0 -1.734984 0.429378 1.952522 35 1 0 -0.160207 -2.178884 -1.666832 36 1 0 -1.815020 -2.714668 -1.308651 37 1 0 -0.436367 -3.527140 -0.546783 38 1 0 -1.012608 1.183158 -1.366226 39 1 0 -2.758067 0.032907 -2.532526 40 1 0 -5.983066 -1.274491 0.985455 41 1 0 -5.163979 -0.273749 -3.113426 42 1 0 -3.612947 2.120632 2.212708 43 1 0 3.102400 -1.307225 3.218167 44 1 0 -2.866868 4.390493 -1.200670 45 1 0 5.152724 -1.174115 2.194969 46 1 0 3.064098 0.097080 -1.336024 47 1 0 7.280624 -0.446590 1.210556 48 1 0 5.210060 0.820176 -2.342719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447600 0.000000 3 F 8.755258 4.676626 0.000000 4 O 4.599960 4.266382 6.292640 0.000000 5 N 5.073704 3.506374 6.083464 2.957325 0.000000 6 N 2.560116 5.326229 8.705707 3.094928 4.810751 7 N 5.960678 4.643093 6.400540 2.824646 1.353460 8 N 7.159169 4.713561 5.975961 4.773249 2.188183 9 N 9.348065 12.813722 15.748128 9.486538 11.058298 10 C 3.851080 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107464 6.372450 2.392301 3.829914 12 C 3.663046 2.940563 6.368702 2.407079 1.449612 13 C 5.014757 2.369928 4.133583 2.419605 2.855135 14 C 3.920887 4.115640 6.398764 2.823809 5.019490 15 C 1.745062 4.151742 7.838946 3.014580 4.311796 16 C 5.234194 1.352264 3.588337 3.734376 3.369425 17 C 6.251243 3.613616 3.610499 2.745963 3.613207 18 C 2.534357 6.247091 9.962881 4.363021 5.655961 19 C 6.542501 2.333222 2.343790 4.864661 4.395082 20 C 7.399935 4.108187 2.353817 4.133899 4.586473 21 C 5.942783 3.576603 5.813239 4.189467 1.340496 22 C 1.715573 6.006517 10.146875 5.111285 5.867795 23 C 7.497606 3.587481 1.341089 4.989521 4.889868 24 C 3.981632 7.621981 11.115707 5.148889 6.606565 25 C 7.097824 5.188440 6.301248 4.033037 2.089245 26 C 4.705682 8.724108 12.422732 6.530628 7.788843 27 C 4.968923 8.020763 11.039462 4.835792 6.609092 28 C 6.079666 9.992264 13.521485 7.446434 8.794567 29 C 6.287192 9.381888 12.256323 6.007722 7.764796 30 C 6.759470 10.288288 13.446805 7.222758 8.784588 31 C 8.190513 11.681149 14.707388 8.451166 10.022800 32 H 2.775305 2.360467 6.080003 3.304452 4.075759 33 H 3.334612 3.904130 7.419231 2.568589 2.075250 34 H 3.345902 2.317152 6.386582 3.352810 2.059628 35 H 4.387935 4.966734 6.945271 2.534295 5.202380 36 H 4.787616 3.925372 5.467886 3.116184 5.151501 37 H 3.827576 4.629693 7.092739 3.850180 5.928581 38 H 5.212949 4.584243 6.350786 0.972465 2.488916 39 H 6.458361 4.491678 4.493329 2.328564 3.847891 40 H 6.948920 2.570449 2.608363 5.836198 5.085220 41 H 8.352749 5.191101 2.597613 4.752798 5.392158 42 H 5.822796 3.152415 5.825094 4.845599 2.128041 43 H 2.452463 6.815573 11.105590 6.150850 6.683279 44 H 8.043905 6.190505 6.756435 4.633804 3.130097 45 H 4.439358 8.714704 12.667050 7.041151 8.081370 46 H 4.898132 7.387222 10.111251 3.882066 5.891261 47 H 6.780327 10.858666 14.518048 8.493233 9.731064 48 H 7.108234 9.845355 12.366731 6.148174 8.025894 6 7 8 9 10 6 N 0.000000 7 N 5.130202 0.000000 8 N 6.979864 2.254800 0.000000 9 N 7.612526 10.697625 12.767552 0.000000 10 C 3.203327 2.980936 4.424065 10.334120 0.000000 11 C 2.491409 4.471366 5.864630 10.046104 1.558379 12 C 3.550896 2.430184 3.603346 10.352905 1.548996 13 C 4.652132 3.361866 4.203271 11.780116 1.536037 14 C 3.034506 5.407019 6.926097 10.127843 2.553807 15 C 1.297412 4.929551 6.487560 8.869533 2.546973 16 C 5.509440 4.205281 4.389357 12.885674 2.574316 17 C 5.475699 3.644494 4.510113 12.167480 2.548399 18 C 1.379280 6.026975 7.802356 6.864838 4.411134 19 C 6.842317 5.099509 4.859805 14.184075 3.864225 20 C 6.815214 4.634873 4.968084 13.523725 3.842647 21 C 6.048916 2.199934 1.323592 12.300435 3.533913 22 C 2.314152 6.502276 7.984865 7.766181 4.791639 23 C 7.380612 5.253433 5.111351 14.449555 4.328439 24 C 2.458194 6.738527 8.669359 5.389345 5.515869 25 C 6.440598 1.321886 1.355359 11.802408 4.085026 26 C 3.736012 7.974108 9.820880 4.831786 6.818722 27 C 2.841278 6.461563 8.565935 4.832362 5.546689 28 C 4.873810 8.820752 10.747259 3.509321 7.911943 29 C 4.223878 7.475261 9.609355 3.509806 6.840846 30 C 5.069603 8.599274 10.651702 2.595181 7.922395 31 C 6.470750 9.730220 11.798289 1.159990 9.243869 32 H 3.327940 4.961094 5.978713 10.940099 2.140779 33 H 2.963434 2.720345 4.198943 9.367619 2.164664 34 H 3.990537 3.305011 3.917095 10.997071 2.197729 35 H 2.808305 5.334498 7.110450 9.347002 2.829892 36 H 4.068555 5.512302 6.830494 11.091499 2.771282 37 H 3.275039 6.411619 7.883650 10.194421 3.500351 38 H 3.769285 1.992705 4.082583 9.652331 1.934924 39 H 5.246854 3.540247 4.826730 11.463733 2.713360 40 H 7.577845 5.922278 5.387353 15.027100 4.725781 41 H 7.554697 5.218435 5.569658 13.929752 4.711382 42 H 6.374804 3.227741 2.152807 12.896456 3.924950 43 H 3.356706 7.350391 8.732245 7.730812 5.807798 44 H 7.161867 2.101101 2.150378 12.001120 4.923960 45 H 4.091002 8.430766 10.130966 5.633760 7.125987 46 H 2.472330 5.646484 7.817332 5.650042 4.743985 47 H 5.836487 9.801798 11.668855 3.492021 8.899851 48 H 4.856296 7.559738 9.748091 3.492520 7.153815 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075598 0.000000 15 C 1.507521 2.900490 3.870881 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838210 4.492067 17 C 3.566957 3.638554 1.394847 3.628177 4.912571 18 C 3.672774 4.411371 5.890097 4.293255 2.217667 19 C 4.447829 4.387817 2.448940 4.861246 5.831791 20 C 4.744534 4.798096 2.438510 4.689346 6.168513 21 C 4.829742 2.528403 3.456378 6.032852 5.413938 22 C 3.915464 4.550941 6.181930 4.770540 2.436321 23 C 5.075480 5.073378 2.792502 5.193765 6.529322 24 C 4.940980 5.523135 7.020984 5.352680 3.585935 25 C 5.612395 3.475132 4.082722 6.531258 6.171737 26 C 6.160037 6.702664 8.326467 6.588461 4.722507 27 C 5.225783 5.709747 7.008742 5.442068 4.126388 28 C 7.353890 7.816248 9.424184 7.674004 5.972475 29 C 6.587163 6.980085 8.277206 6.709941 5.511084 30 C 7.538243 7.937832 9.403597 7.727622 6.302779 31 C 8.918949 9.261444 10.705323 9.041622 7.719889 32 H 1.093373 2.820525 2.635027 2.149406 2.110281 33 H 2.842356 1.091646 3.462440 4.184079 2.624484 34 H 2.746387 1.088997 2.863279 4.224672 3.072186 35 H 2.167523 4.191355 3.541634 1.090540 2.755535 36 H 2.171110 4.245546 2.704473 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424209 2.713718 3.780615 3.754825 39 H 3.754474 3.880303 2.130390 3.633511 4.938753 40 H 5.160772 5.067976 3.424295 5.641883 6.474507 41 H 5.625568 5.706121 3.422494 5.392033 7.024177 42 H 4.987899 2.864176 3.752750 6.272071 5.568968 43 H 4.950324 5.421564 7.181493 5.813795 3.495962 44 H 6.467540 4.458241 4.880703 7.254563 7.021165 45 H 6.338575 6.920443 8.607295 6.861670 4.845985 46 H 4.582743 5.062529 6.147616 4.727557 3.726326 47 H 8.289237 8.742011 10.415483 8.629890 6.866072 48 H 7.054315 7.379573 8.512983 7.064486 6.144268 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630499 6.796656 0.000000 19 C 1.383863 2.783039 7.992240 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512030 4.146747 6.838810 4.231519 4.779841 22 C 6.655485 7.280578 1.367523 8.010894 8.550740 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900461 7.769714 1.475712 9.253985 9.142556 25 C 4.684215 4.172526 7.311526 5.295704 4.835367 26 C 9.124041 9.134250 2.510025 10.489320 10.501496 27 C 8.073582 7.529097 2.484006 9.380063 8.907230 28 C 10.313300 10.122986 3.780484 11.671275 11.503100 29 C 9.392351 8.694619 3.763632 10.680614 10.061103 30 C 10.434855 9.928081 4.269693 11.759588 11.305324 31 C 11.782580 11.147453 5.704861 13.092298 12.514234 32 H 2.751664 3.850944 4.310081 3.981707 4.821160 33 H 4.138221 4.472347 3.619471 5.461280 5.724320 34 H 2.923703 4.160188 4.698452 4.202707 5.157790 35 H 4.564609 3.834068 4.109977 5.586500 4.990251 36 H 3.376043 3.006298 5.356500 4.162984 3.855163 37 H 4.557570 4.631625 4.321693 5.525999 5.585396 38 H 3.997470 2.872514 4.912983 5.045493 4.186858 39 H 3.350781 1.082977 6.587298 3.865981 2.145394 40 H 2.151584 3.865424 8.647363 1.082440 3.409944 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413249 4.633344 7.090276 4.059836 5.146836 43 H 7.572761 8.317648 2.212348 8.917906 9.574970 44 H 5.568688 4.711564 8.037497 6.063698 5.265601 45 H 9.261987 9.535343 2.740331 10.627871 10.875429 46 H 7.296596 6.558271 2.673216 8.560917 7.928050 47 H 11.252680 11.158003 4.654811 12.618309 12.535834 48 H 9.717667 8.765326 4.630805 10.952085 10.099500 21 22 23 24 25 21 C 0.000000 22 C 6.887654 0.000000 23 C 4.793460 8.844205 0.000000 24 C 7.842685 2.537908 9.783348 0.000000 25 C 2.091263 7.715987 5.337624 8.015531 0.000000 26 C 8.968356 3.031607 11.090591 1.400527 9.218759 27 C 7.911512 3.763482 9.721502 1.400276 7.722538 28 C 9.998755 4.411699 12.189117 2.421695 10.037697 29 C 9.059248 4.946478 10.951840 2.422008 8.677724 30 C 10.040649 5.207963 12.127609 2.794165 9.793321 31 C 11.272617 6.619175 13.399301 4.229356 10.873863 32 H 4.832716 4.221127 4.846488 5.693969 5.970459 33 H 3.238990 3.841482 6.110582 4.617085 3.884518 34 H 2.644548 4.518948 5.146545 5.956958 4.136226 35 H 6.343378 4.880551 5.735457 4.918462 6.513517 36 H 6.019931 5.791784 4.337652 6.413280 6.495696 37 H 6.910564 4.657056 5.955720 5.393452 7.551913 38 H 3.704741 5.656208 5.087458 5.588552 3.184607 39 H 4.596143 7.261510 3.369174 7.389680 4.183254 40 H 4.721937 8.516109 2.161383 9.973624 6.026182 41 H 5.584350 9.420552 2.144243 9.811924 5.309294 42 H 1.080325 6.935343 4.875555 8.213278 3.150623 43 H 7.626659 1.079884 9.814447 2.942687 8.520560 44 H 3.135517 8.553118 5.900930 8.605648 1.080409 45 H 9.184082 2.744609 11.344264 2.162193 9.659256 46 H 7.221726 4.025471 8.807198 2.146568 6.913609 47 H 10.898910 5.074872 13.184652 3.404355 11.000250 48 H 9.326606 5.884771 11.093083 3.404982 8.707132 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803860 6.149266 8.073750 7.527733 8.391016 33 H 5.757252 4.827867 6.831832 6.066431 6.965083 34 H 7.023132 6.362167 8.230366 7.672234 8.516990 35 H 6.212282 4.762110 7.163623 5.942671 7.048658 36 H 7.669786 6.422914 8.738820 7.661581 8.736420 37 H 6.492533 5.654600 7.606962 6.901228 7.786388 38 H 6.948032 5.177589 7.789651 6.253895 7.489195 39 H 8.782717 6.971058 9.663702 8.043917 9.336457 40 H 11.150946 10.207268 12.381632 11.535075 12.558639 41 H 11.193665 9.449171 12.122515 10.524425 11.819338 42 H 9.270615 8.448124 10.383209 9.653481 10.557808 43 H 2.929507 4.299335 4.257942 5.300043 5.282924 44 H 9.812626 8.162119 10.524281 8.998196 10.153034 45 H 1.084263 3.402115 2.131756 3.872894 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279452 3.311499 0.000000 34 H 9.881285 2.593544 1.778255 0.000000 35 H 8.298004 3.058455 4.283616 4.731033 0.000000 36 H 10.024114 2.492618 4.743878 4.530637 1.775885 37 H 9.105287 2.474386 4.898078 4.856641 1.774421 38 H 8.656186 4.034877 2.572569 3.479095 3.481419 39 H 10.486862 4.306811 4.508515 4.617309 3.519989 40 H 13.918061 4.511801 6.141405 4.678096 6.462061 41 H 12.964693 5.797133 6.571477 6.157616 5.546162 42 H 11.838019 4.756414 3.632104 2.540626 6.742261 43 H 6.622845 5.156465 4.671858 5.293197 5.938654 44 H 11.138399 6.907503 4.774782 5.187891 7.120395 45 H 4.583639 6.828260 6.011979 7.076051 6.644569 46 H 4.597385 5.589709 4.282847 5.827190 3.960503 47 H 2.675785 8.947617 7.746424 9.088401 8.163710 48 H 2.675810 8.059885 6.517170 8.175296 6.187968 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979978 4.815646 0.000000 39 H 3.152201 4.691204 2.393734 0.000000 40 H 4.970878 6.179647 6.022947 4.948343 0.000000 41 H 4.520047 6.286694 4.733833 2.493972 4.298048 42 H 6.246009 7.042924 4.522100 5.254204 4.318619 43 H 6.830373 5.623677 6.644694 8.319345 9.355841 44 H 7.183408 8.308057 3.708461 4.557876 6.825091 45 H 7.949724 6.655214 7.500011 9.294446 11.201733 46 H 5.631382 5.100110 4.219005 5.944185 9.440425 47 H 9.706767 8.492937 8.835925 10.724547 13.291409 48 H 7.931972 7.348924 6.309270 8.009174 11.863829 41 42 43 44 45 41 H 0.000000 42 H 6.042058 0.000000 43 H 10.463755 7.606382 0.000000 44 H 5.539902 4.166540 9.360677 0.000000 45 H 11.637186 9.364437 2.295318 10.334848 0.000000 46 H 8.426027 7.827592 4.765941 7.323119 4.294904 47 H 13.175540 11.236763 4.714738 11.497085 2.454856 48 H 10.459989 10.014418 6.315973 8.904392 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833760 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9417989082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8996816220 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3340 2932. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1295 818. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000550 -0.000003455 -0.000002288 2 9 0.000000400 -0.000002262 -0.000000368 3 9 -0.000000364 0.000001993 0.000000445 4 8 -0.000000301 0.000001687 0.000000610 5 7 0.000000245 -0.000000896 0.000003365 6 7 -0.000000178 -0.000000452 -0.000001553 7 7 -0.000000054 0.000000526 0.000004195 8 7 0.000000152 -0.000000689 0.000005597 9 7 -0.000000479 0.000001873 -0.000000493 10 6 -0.000000069 0.000000194 0.000000203 11 6 0.000000037 -0.000000444 -0.000001719 12 6 0.000000209 -0.000001287 0.000001479 13 6 -0.000000129 0.000000656 0.000000239 14 6 -0.000000273 0.000001165 -0.000003032 15 6 0.000000391 -0.000001178 -0.000001984 16 6 0.000000124 -0.000000538 -0.000000172 17 6 -0.000000345 0.000002384 0.000000657 18 6 0.000000144 -0.000001538 -0.000001880 19 6 0.000000032 -0.000000169 0.000000018 20 6 -0.000000483 0.000002868 0.000000639 21 6 0.000000483 -0.000001837 0.000004159 22 6 0.000000500 -0.000003237 -0.000002011 23 6 -0.000000257 0.000001556 0.000000453 24 6 0.000000138 -0.000000773 -0.000001551 25 6 0.000000066 0.000000709 0.000005475 26 6 0.000000336 -0.000001772 -0.000001959 27 6 -0.000000188 0.000000908 -0.000000859 28 6 0.000000160 -0.000001039 -0.000001780 29 6 -0.000000248 0.000001578 -0.000000563 30 6 -0.000000113 0.000000617 -0.000001036 31 6 -0.000000134 0.000001378 -0.000000814 32 1 0.000000212 -0.000001376 -0.000002157 33 1 0.000000252 -0.000001493 0.000001597 34 1 0.000000489 -0.000002525 0.000001064 35 1 -0.000000436 0.000002153 -0.000002707 36 1 -0.000000363 0.000001732 -0.000003035 37 1 -0.000000214 0.000000698 -0.000004418 38 1 -0.000000242 0.000001770 0.000001874 39 1 -0.000000578 0.000003380 0.000000795 40 1 0.000000199 -0.000001168 -0.000000196 41 1 -0.000000719 0.000004206 0.000000923 42 1 0.000000570 -0.000002837 0.000003721 43 1 0.000000721 -0.000004341 -0.000002294 44 1 -0.000000146 0.000001643 0.000006528 45 1 0.000000466 -0.000003044 -0.000002596 46 1 -0.000000306 0.000001618 -0.000000454 47 1 0.000000257 -0.000001813 -0.000002122 48 1 -0.000000512 0.000002876 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006528 RMS 0.000001801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000040 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= -4.41D-11 DEPred=-5.41D-11 R= 8.15D-01 Trust test= 8.15D-01 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00299 0.00370 0.00501 0.00507 0.00570 Eigenvalues --- 0.00834 0.01016 0.01205 0.01509 0.01514 Eigenvalues --- 0.01725 0.01857 0.01925 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02214 0.02222 0.02231 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02481 Eigenvalues --- 0.02517 0.02622 0.02793 0.03691 0.03981 Eigenvalues --- 0.05022 0.05179 0.05317 0.05522 0.05622 Eigenvalues --- 0.05701 0.06007 0.06400 0.06540 0.06965 Eigenvalues --- 0.08197 0.08433 0.08443 0.09335 0.12304 Eigenvalues --- 0.14649 0.15151 0.15514 0.15903 0.15979 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16110 0.16183 0.16482 0.16741 Eigenvalues --- 0.17353 0.19614 0.21587 0.22109 0.22216 Eigenvalues --- 0.22878 0.23162 0.23281 0.24086 0.24096 Eigenvalues --- 0.24649 0.24865 0.24941 0.25023 0.25118 Eigenvalues --- 0.25684 0.25888 0.26406 0.27012 0.28018 Eigenvalues --- 0.28793 0.29573 0.30119 0.31628 0.31923 Eigenvalues --- 0.32724 0.33306 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34714 0.34886 0.35033 0.35249 Eigenvalues --- 0.35492 0.35497 0.35580 0.35618 0.35674 Eigenvalues --- 0.35760 0.35808 0.36067 0.36078 0.36598 Eigenvalues --- 0.37165 0.40725 0.41773 0.42350 0.42701 Eigenvalues --- 0.43002 0.43758 0.44347 0.46094 0.46662 Eigenvalues --- 0.46775 0.47001 0.47647 0.47886 0.48030 Eigenvalues --- 0.48435 0.49327 0.50079 0.50643 0.52277 Eigenvalues --- 0.52599 0.53745 0.55726 0.56581 0.61417 Eigenvalues --- 0.63954 0.67740 1.33712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.76996201D-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: 0.77321 0.22679 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000531 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 -0.00000 0.00000 0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 -0.00000 -0.00000 0.00000 -0.00000 2.89532 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 -0.00000 0.00000 -0.00000 0.00000 2.61512 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.845483D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701421 2.596211 2 9 0 -3.549696 -0.999429 1.766633 3 9 0 -6.991873 -0.956884 -1.398874 4 8 0 -0.814832 0.236333 -1.265764 5 7 0 -2.119055 2.019096 0.700585 6 7 0 1.555737 -1.052735 0.249912 7 7 0 -1.848858 2.725709 -0.421709 8 7 0 -3.658644 3.572113 0.623469 9 7 0 8.633009 0.990619 -1.670367 10 6 0 -1.514117 -0.222433 -0.134667 11 6 0 -0.878727 -1.580936 0.288764 12 6 0 -1.367047 0.817488 1.003894 13 6 0 -2.998751 -0.433055 -0.467699 14 6 0 -0.818894 -2.561907 -0.886637 15 6 0 0.489462 -1.408488 0.897813 16 6 0 -3.943046 -0.805908 0.487398 17 6 0 -3.470900 -0.247734 -1.767057 18 6 0 2.658964 -0.984289 1.074907 19 6 0 -5.286149 -0.988210 0.208260 20 6 0 -4.810065 -0.420038 -2.100275 21 6 0 -3.203635 2.529741 1.300465 22 6 0 2.417499 -1.300417 2.383294 23 6 0 -5.695412 -0.787371 -1.100586 24 6 0 3.954002 -0.573949 0.498518 25 6 0 -2.799197 3.644533 -0.422047 26 6 0 5.152194 -0.726469 1.207425 27 6 0 3.990399 -0.016995 -0.785714 28 6 0 6.357602 -0.323704 0.655662 29 6 0 5.190415 0.387271 -1.349037 30 6 0 6.379637 0.236295 -0.627163 31 6 0 7.625821 0.653186 -1.204227 32 1 0 -1.530258 -1.997719 1.061592 33 1 0 -0.312877 1.081552 1.107272 34 1 0 -1.734989 0.429376 1.952525 35 1 0 -0.160208 -2.178882 -1.666831 36 1 0 -1.815021 -2.714668 -1.308648 37 1 0 -0.436366 -3.527138 -0.546781 38 1 0 -1.012606 1.183161 -1.366221 39 1 0 -2.758064 0.032913 -2.532525 40 1 0 -5.983066 -1.274497 0.985448 41 1 0 -5.163975 -0.273743 -3.113430 42 1 0 -3.612956 2.120627 2.212707 43 1 0 3.102401 -1.307219 3.218168 44 1 0 -2.866865 4.390496 -1.200663 45 1 0 5.152725 -1.174104 2.194971 46 1 0 3.064099 0.097070 -1.336029 47 1 0 7.280624 -0.446582 1.210556 48 1 0 5.210061 0.820163 -2.342726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447602 0.000000 3 F 8.755260 4.676626 0.000000 4 O 4.599957 4.266382 6.292640 0.000000 5 N 5.073701 3.506377 6.083464 2.957325 0.000000 6 N 2.560116 5.326230 8.705706 3.094926 4.810753 7 N 5.960673 4.643096 6.400542 2.824647 1.353460 8 N 7.159166 4.713565 5.975961 4.773248 2.188183 9 N 9.348065 12.813725 15.748124 9.486536 11.058303 10 C 3.851078 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107463 6.372450 2.392301 3.829914 12 C 3.663043 2.940564 6.368702 2.407079 1.449611 13 C 5.014758 2.369928 4.133583 2.419605 2.855135 14 C 3.920888 4.115636 6.398762 2.823810 5.019490 15 C 1.745063 4.151743 7.838947 3.014579 4.311796 16 C 5.234196 1.352264 3.588337 3.734376 3.369427 17 C 6.251243 3.613616 3.610499 2.745963 3.613206 18 C 2.534357 6.247093 9.962881 4.363018 5.655962 19 C 6.542503 2.333222 2.343790 4.864661 4.395083 20 C 7.399936 4.108187 2.353817 4.133899 4.586472 21 C 5.942781 3.576606 5.813237 4.189467 1.340495 22 C 1.715573 6.006520 10.146876 5.111281 5.867794 23 C 7.497608 3.587481 1.341089 4.989521 4.889868 24 C 3.981633 7.621983 11.115706 5.148886 6.606568 25 C 7.097820 5.188444 6.301251 4.033037 2.089245 26 C 4.705682 8.724111 12.422731 6.530625 7.788843 27 C 4.968924 8.020766 11.039459 4.835791 6.609099 28 C 6.079666 9.992267 13.521483 7.446431 8.794569 29 C 6.287192 9.381891 12.256320 6.007721 7.764803 30 C 6.759470 10.288291 13.446803 7.222756 8.784593 31 C 8.190513 11.681152 14.707385 8.451164 10.022805 32 H 2.775305 2.360465 6.080006 3.304452 4.075758 33 H 3.334606 3.904131 7.419230 2.568590 2.075250 34 H 3.345901 2.317153 6.386581 3.352810 2.059628 35 H 4.387936 4.966730 6.945267 2.534295 5.202380 36 H 4.787617 3.925366 5.467883 3.116187 5.151502 37 H 3.827578 4.629689 7.092739 3.850181 5.928581 38 H 5.212945 4.584244 6.350787 0.972465 2.488917 39 H 6.458360 4.491678 4.493329 2.328564 3.847889 40 H 6.948923 2.570449 2.608363 5.836198 5.085222 41 H 8.352750 5.191101 2.597613 4.752798 5.392157 42 H 5.822796 3.152417 5.825090 4.845598 2.128041 43 H 2.452463 6.815576 11.105592 6.150846 6.683277 44 H 8.043900 6.190509 6.756439 4.633805 3.130097 45 H 4.439358 8.714706 12.667050 7.041148 8.081367 46 H 4.898132 7.387225 10.111248 3.882066 5.891270 47 H 6.780327 10.858669 14.518047 8.493229 9.731064 48 H 7.108234 9.845359 12.366728 6.148174 8.025904 6 7 8 9 10 6 N 0.000000 7 N 5.130203 0.000000 8 N 6.979866 2.254800 0.000000 9 N 7.612526 10.697627 12.767558 0.000000 10 C 3.203327 2.980937 4.424065 10.334120 0.000000 11 C 2.491409 4.471366 5.864630 10.046104 1.558379 12 C 3.550900 2.430184 3.603346 10.352911 1.548996 13 C 4.652132 3.361868 4.203270 11.780115 1.536037 14 C 3.034505 5.407020 6.926096 10.127841 2.553808 15 C 1.297412 4.929550 6.487560 8.869533 2.546973 16 C 5.509440 4.205284 4.389359 12.885675 2.574316 17 C 5.475698 3.644494 4.510110 12.167477 2.548398 18 C 1.379280 6.026973 7.802357 6.864838 4.411134 19 C 6.842317 5.099512 4.859807 14.184074 3.864225 20 C 6.815213 4.634874 4.968081 13.523721 3.842647 21 C 6.048919 2.199934 1.323592 12.300443 3.533913 22 C 2.314152 6.502272 7.984864 7.766182 4.791637 23 C 7.380612 5.253436 5.111350 14.449552 4.328439 24 C 2.458194 6.738527 8.669361 5.389345 5.515869 25 C 6.440598 1.321886 1.355359 11.802411 4.085027 26 C 3.736012 7.974105 9.820880 4.831785 6.818722 27 C 2.841278 6.461567 8.565942 4.832362 5.546690 28 C 4.873810 8.820750 10.747261 3.509321 7.911943 29 C 4.223878 7.475266 9.609363 3.509806 6.840847 30 C 5.069603 8.599275 10.651707 2.595181 7.922395 31 C 6.470750 9.730222 11.798294 1.159990 9.243870 32 H 3.327940 4.961094 5.978713 10.940099 2.140779 33 H 2.963438 2.720344 4.198943 9.367626 2.164664 34 H 3.990541 3.305011 3.917095 10.997078 2.197729 35 H 2.808305 5.334499 7.110449 9.347000 2.829892 36 H 4.068555 5.512304 6.830493 11.091497 2.771282 37 H 3.275037 6.411620 7.883650 10.194417 3.500352 38 H 3.769283 1.992705 4.082583 9.652329 1.934924 39 H 5.246853 3.540246 4.826725 11.463728 2.713360 40 H 7.577846 5.922281 5.387355 15.027101 4.725781 41 H 7.554695 5.218435 5.569654 13.929746 4.711382 42 H 6.374808 3.227741 2.152807 12.896466 3.924948 43 H 3.356706 7.350386 8.732243 7.730812 5.807797 44 H 7.161867 2.101101 2.150378 12.001120 4.923961 45 H 4.091003 8.430760 10.130963 5.633760 7.125986 46 H 2.472330 5.646492 7.817342 5.650042 4.743987 47 H 5.836488 9.801794 11.668855 3.492021 8.899851 48 H 4.856295 7.559746 9.748101 3.492520 7.153817 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900491 3.870882 2.495283 0.000000 16 C 3.167045 3.088358 1.393887 3.838206 4.492067 17 C 3.566958 3.638553 1.394847 3.628178 4.912571 18 C 3.672774 4.411373 5.890097 4.293255 2.217667 19 C 4.447828 4.387817 2.448940 4.861243 5.831792 20 C 4.744535 4.798095 2.438510 4.689346 6.168513 21 C 4.829741 2.528403 3.456377 6.032851 5.413940 22 C 3.915464 4.550940 6.181929 4.770540 2.436321 23 C 5.075480 5.073378 2.792502 5.193764 6.529323 24 C 4.940980 5.523139 7.020983 5.352679 3.585935 25 C 5.612395 3.475132 4.082723 6.531259 6.171736 26 C 6.160037 6.702666 8.326467 6.588462 4.722508 27 C 5.225782 5.709754 7.008742 5.442065 4.126388 28 C 7.353890 7.816251 9.424184 7.674004 5.972475 29 C 6.587163 6.980092 8.277206 6.709938 5.511084 30 C 7.538242 7.937837 9.403597 7.727621 6.302779 31 C 8.918949 9.261450 10.705322 9.041620 7.719889 32 H 1.093373 2.820524 2.635029 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184080 2.624484 34 H 2.746387 1.088997 2.863279 4.224671 3.072189 35 H 2.167523 4.191356 3.541632 1.090540 2.755535 36 H 2.171110 4.245545 2.704472 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424209 2.713719 3.780616 3.754823 39 H 3.754475 3.880302 2.130390 3.633513 4.938753 40 H 5.160771 5.067976 3.424295 5.641879 6.474508 41 H 5.625569 5.706120 3.422494 5.392033 7.024177 42 H 4.987899 2.864176 3.752748 6.272068 5.568970 43 H 4.950324 5.421563 7.181493 5.813796 3.495962 44 H 6.467541 4.458241 4.880705 7.254565 7.021164 45 H 6.338576 6.920443 8.607295 6.861672 4.845985 46 H 4.582742 5.062538 6.147616 4.727552 3.726326 47 H 8.289238 8.742013 10.415483 8.629891 6.866072 48 H 7.054314 7.379581 8.512983 7.064481 6.144268 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630500 6.796654 0.000000 19 C 1.383863 2.783039 7.992241 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512031 4.146744 6.838813 4.231519 4.779837 22 C 6.655486 7.280577 1.367523 8.010896 8.550740 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900462 7.769712 1.475712 9.253986 9.142554 25 C 4.684218 4.172526 7.311525 5.295708 4.835367 26 C 9.124042 9.134248 2.510025 10.489321 10.501495 27 C 8.073583 7.529094 2.484007 9.380063 8.907227 28 C 10.313301 10.122983 3.780484 11.671275 11.503098 29 C 9.392352 8.694616 3.763632 10.680614 10.061099 30 C 10.434856 9.928078 4.269693 11.759588 11.305321 31 C 11.782581 11.147450 5.704861 13.092298 12.514231 32 H 2.751664 3.850947 4.310081 3.981708 4.821163 33 H 4.138221 4.472346 3.619473 5.461280 5.724320 34 H 2.923703 4.160187 4.698456 4.202707 5.157789 35 H 4.564605 3.834066 4.109977 5.586496 4.990249 36 H 3.376038 3.006300 5.356499 4.162979 3.855164 37 H 4.557568 4.631627 4.321692 5.525997 5.585397 38 H 3.997471 2.872515 4.912980 5.045494 4.186858 39 H 3.350781 1.082977 6.587295 3.865981 2.145394 40 H 2.151584 3.865424 8.647365 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413247 4.633339 7.090280 4.059834 5.146830 43 H 7.572763 8.317647 2.212348 8.917908 9.574970 44 H 5.568692 4.711564 8.037495 6.063702 5.265603 45 H 9.261988 9.535341 2.740331 10.627872 10.875428 46 H 7.296597 6.558268 2.673216 8.560917 7.928047 47 H 11.252681 11.158001 4.654811 12.618310 12.535832 48 H 9.717668 8.765323 4.630805 10.952085 10.099496 21 22 23 24 25 21 C 0.000000 22 C 6.887655 0.000000 23 C 4.793457 8.844206 0.000000 24 C 7.842690 2.537908 9.783347 0.000000 25 C 2.091263 7.715983 5.337626 8.015531 0.000000 26 C 8.968358 3.031607 11.090590 1.400527 9.218756 27 C 7.911520 3.763483 9.721501 1.400276 7.722543 28 C 9.998759 4.411699 12.189116 2.421695 10.037695 29 C 9.059256 4.946479 10.951838 2.422008 8.677729 30 C 10.040656 5.207963 12.127607 2.794165 9.793323 31 C 11.272624 6.619175 13.399298 4.229356 10.873866 32 H 4.832716 4.221127 4.846490 5.693969 5.970460 33 H 3.238991 3.841479 6.110581 4.617090 3.884518 34 H 2.644549 4.518950 5.146544 5.956964 4.136226 35 H 6.343376 4.880552 5.735453 4.918462 6.513518 36 H 6.019929 5.791784 4.337649 6.413279 6.495698 37 H 6.910563 4.657057 5.955720 5.393451 7.551914 38 H 3.704741 5.656204 5.087459 5.588549 3.184608 39 H 4.596139 7.261508 3.369174 7.389677 4.183252 40 H 4.721938 8.516111 2.161383 9.973625 6.026186 41 H 5.584346 9.420551 2.144243 9.811921 5.309293 42 H 1.080325 6.935347 4.875550 8.213284 3.150623 43 H 7.626660 1.079884 9.814448 2.942687 8.520556 44 H 3.135518 8.553114 5.900933 8.605647 1.080409 45 H 9.184082 2.744609 11.344265 2.162193 9.659250 46 H 7.221737 4.025472 8.807196 2.146568 6.913617 47 H 10.898912 5.074872 13.184652 3.404355 11.000246 48 H 9.326617 5.884771 11.093080 3.404982 8.707140 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803860 6.149265 8.073750 7.527732 8.391016 33 H 5.757254 4.827876 6.831836 6.066441 6.965089 34 H 7.023136 6.362175 8.230371 7.672243 8.516997 35 H 6.212283 4.762107 7.163623 5.942668 7.048657 36 H 7.669787 6.422912 8.738820 7.661578 8.736419 37 H 6.492534 5.654595 7.606961 6.901223 7.786385 38 H 6.948028 5.177588 7.789647 6.253895 7.489193 39 H 8.782714 6.971054 9.663699 8.043913 9.336453 40 H 11.150948 10.207269 12.381634 11.535076 12.558641 41 H 11.193663 9.449167 12.122511 10.524420 11.819334 42 H 9.270620 8.448134 10.383215 9.653491 10.557817 43 H 2.929507 4.299336 4.257942 5.300044 5.282924 44 H 9.812621 8.162122 10.524277 8.998199 10.153034 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279459 3.311497 0.000000 34 H 9.881292 2.593543 1.778255 0.000000 35 H 8.298003 3.058455 4.283618 4.731034 0.000000 36 H 10.024112 2.492618 4.743879 4.530636 1.775885 37 H 9.105284 2.474387 4.898078 4.856641 1.774421 38 H 8.656184 4.034877 2.572569 3.479095 3.481419 39 H 10.486857 4.306814 4.508514 4.617308 3.519989 40 H 13.918062 4.511801 6.141405 4.678096 6.462057 41 H 12.964688 5.797137 6.571476 6.157614 5.546160 42 H 11.838028 4.756413 3.632105 2.540627 6.742259 43 H 6.622846 5.156465 4.671855 5.293199 5.938655 44 H 11.138399 6.907504 4.774781 5.187891 7.120396 45 H 4.583639 6.828261 6.011977 7.076053 6.644572 46 H 4.597384 5.589708 4.282859 5.827200 3.960497 47 H 2.675785 8.947617 7.746426 9.088405 8.163712 48 H 2.675809 8.059885 6.517181 8.175306 6.187964 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979981 4.815646 0.000000 39 H 3.152207 4.691207 2.393733 0.000000 40 H 4.970872 6.179644 6.022948 4.948343 0.000000 41 H 4.520049 6.286696 4.733833 2.493972 4.298048 42 H 6.246005 7.042922 4.522100 5.254199 4.318617 43 H 6.830374 5.623678 6.644689 8.319343 9.355844 44 H 7.183411 8.308058 3.708462 4.557875 6.825097 45 H 7.949727 6.655217 7.500006 9.294444 11.201735 46 H 5.631378 5.100103 4.219007 5.944182 9.440426 47 H 9.706768 8.492938 8.835921 10.724543 13.291411 48 H 7.931968 7.348917 6.309272 8.009170 11.863829 41 42 43 44 45 41 H 0.000000 42 H 6.042052 0.000000 43 H 10.463755 7.606385 0.000000 44 H 5.539903 4.166540 9.360671 0.000000 45 H 11.637184 9.364439 2.295316 10.334841 0.000000 46 H 8.426022 7.827603 4.765942 7.323125 4.294904 47 H 13.175537 11.236768 4.714737 11.497079 2.454856 48 H 10.459983 10.014430 6.315974 8.904399 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833759 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9417707152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8996534288 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 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 4.44D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2622 2175. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 2 cycles NFock= 2 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 0.000000554 -0.000003552 -0.000002319 2 9 0.000000394 -0.000002243 -0.000000347 3 9 -0.000000377 0.000002000 0.000000454 4 8 -0.000000292 0.000001686 0.000000630 5 7 0.000000163 -0.000000861 0.000003272 6 7 -0.000000168 -0.000000465 -0.000001545 7 7 -0.000000034 0.000000444 0.000004206 8 7 0.000000220 -0.000000617 0.000005707 9 7 -0.000000367 0.000001936 -0.000000521 10 6 -0.000000090 0.000000176 0.000000226 11 6 0.000000034 -0.000000372 -0.000001712 12 6 0.000000242 -0.000001263 0.000001467 13 6 -0.000000160 0.000000655 0.000000219 14 6 -0.000000268 0.000001158 -0.000003049 15 6 0.000000357 -0.000001093 -0.000001971 16 6 0.000000124 -0.000000521 -0.000000232 17 6 -0.000000308 0.000002349 0.000000709 18 6 0.000000095 -0.000001511 -0.000001891 19 6 0.000000046 -0.000000139 0.000000066 20 6 -0.000000479 0.000002851 0.000000624 21 6 0.000000597 -0.000001791 0.000004179 22 6 0.000000535 -0.000003254 -0.000001994 23 6 -0.000000258 0.000001557 0.000000439 24 6 0.000000156 -0.000000790 -0.000001553 25 6 -0.000000044 0.000000596 0.000005412 26 6 0.000000371 -0.000001809 -0.000001969 27 6 -0.000000186 0.000000947 -0.000000896 28 6 0.000000172 -0.000001059 -0.000001859 29 6 -0.000000214 0.000001636 -0.000000495 30 6 -0.000000105 0.000000624 -0.000001030 31 6 -0.000000308 0.000001309 -0.000000754 32 1 0.000000207 -0.000001379 -0.000002183 33 1 0.000000255 -0.000001485 0.000001609 34 1 0.000000496 -0.000002523 0.000001044 35 1 -0.000000436 0.000002151 -0.000002698 36 1 -0.000000354 0.000001734 -0.000003034 37 1 -0.000000217 0.000000690 -0.000004420 38 1 -0.000000258 0.000001757 0.000001899 39 1 -0.000000595 0.000003338 0.000000779 40 1 0.000000190 -0.000001145 -0.000000193 41 1 -0.000000721 0.000004187 0.000000914 42 1 0.000000578 -0.000002805 0.000003731 43 1 0.000000731 -0.000004355 -0.000002291 44 1 -0.000000159 0.000001624 0.000006519 45 1 0.000000465 -0.000003097 -0.000002611 46 1 -0.000000315 0.000001653 -0.000000429 47 1 0.000000254 -0.000001855 -0.000002140 48 1 -0.000000524 0.000002927 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006519 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000078 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= 9.09D-13 DEPred=-3.85D-12 R=-2.37D-01 Trust test=-2.37D-01 RLast= 1.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00299 0.00370 0.00501 0.00507 0.00570 Eigenvalues --- 0.00834 0.01016 0.01205 0.01509 0.01514 Eigenvalues --- 0.01725 0.01857 0.01925 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02214 0.02222 0.02231 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02481 Eigenvalues --- 0.02517 0.02622 0.02793 0.03691 0.03981 Eigenvalues --- 0.05022 0.05179 0.05317 0.05522 0.05622 Eigenvalues --- 0.05701 0.06007 0.06400 0.06540 0.06965 Eigenvalues --- 0.08197 0.08433 0.08443 0.09335 0.12304 Eigenvalues --- 0.14649 0.15151 0.15514 0.15903 0.15979 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16110 0.16183 0.16482 0.16741 Eigenvalues --- 0.17353 0.19614 0.21587 0.22109 0.22216 Eigenvalues --- 0.22878 0.23162 0.23281 0.24086 0.24096 Eigenvalues --- 0.24649 0.24865 0.24941 0.25023 0.25118 Eigenvalues --- 0.25684 0.25888 0.26406 0.27012 0.28018 Eigenvalues --- 0.28793 0.29573 0.30119 0.31628 0.31923 Eigenvalues --- 0.32724 0.33306 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34714 0.34886 0.35033 0.35249 Eigenvalues --- 0.35492 0.35497 0.35580 0.35618 0.35674 Eigenvalues --- 0.35760 0.35808 0.36067 0.36078 0.36598 Eigenvalues --- 0.37165 0.40725 0.41773 0.42350 0.42701 Eigenvalues --- 0.43002 0.43758 0.44347 0.46094 0.46662 Eigenvalues --- 0.46775 0.47001 0.47647 0.47886 0.48030 Eigenvalues --- 0.48435 0.49327 0.50079 0.50643 0.52277 Eigenvalues --- 0.52599 0.53745 0.55726 0.56581 0.61417 Eigenvalues --- 0.63954 0.67740 1.33712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.64263094D-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= 2.98670424D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007966 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 3.29769 0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 -0.00000 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0.00933 D104 -3.11917 0.00000 0.00000 0.00000 0.00000 -3.11916 D105 3.13281 -0.00000 0.00000 -0.00001 -0.00001 3.13280 D106 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D107 -0.00719 -0.00000 0.00000 -0.00000 -0.00000 -0.00720 D108 3.13695 0.00000 0.00000 -0.00000 -0.00000 3.13695 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 3.12347 0.00000 0.00000 -0.00000 -0.00000 3.12347 D112 -0.01142 -0.00000 0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 -0.00000 0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000425 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-7.732374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763090 -1.701511 2.596188 2 9 0 -3.549674 -0.999338 1.766667 3 9 0 -6.991900 -0.956866 -1.398788 4 8 0 -0.814845 0.236281 -1.265818 5 7 0 -2.119008 2.019100 0.700525 6 7 0 1.555725 -1.052741 0.249909 7 7 0 -1.848852 2.725675 -0.421802 8 7 0 -3.658572 3.572144 0.623439 9 7 0 8.632984 0.990747 -1.670284 10 6 0 -1.514112 -0.222451 -0.134697 11 6 0 -0.878736 -1.580955 0.288748 12 6 0 -1.367002 0.817492 1.003839 13 6 0 -2.998756 -0.433061 -0.467696 14 6 0 -0.818910 -2.561938 -0.886645 15 6 0 0.489453 -1.408520 0.897800 16 6 0 -3.943041 -0.805861 0.487431 17 6 0 -3.470921 -0.247787 -1.767054 18 6 0 2.658954 -0.984323 1.074904 19 6 0 -5.286151 -0.988153 0.208321 20 6 0 -4.810094 -0.420085 -2.100245 21 6 0 -3.203548 2.529784 1.300444 22 6 0 2.417494 -1.300500 2.383280 23 6 0 -5.695432 -0.787362 -1.100528 24 6 0 3.953989 -0.573954 0.498529 25 6 0 -2.799175 3.644516 -0.422122 26 6 0 5.152189 -0.726550 1.207406 27 6 0 3.990374 -0.016891 -0.785656 28 6 0 6.357594 -0.323753 0.655660 29 6 0 5.190387 0.387410 -1.348961 30 6 0 6.379617 0.236357 -0.627117 31 6 0 7.625797 0.653284 -1.204160 32 1 0 -1.530274 -1.997725 1.061577 33 1 0 -0.312826 1.081546 1.107185 34 1 0 -1.734924 0.429402 1.952487 35 1 0 -0.160211 -2.178930 -1.666835 36 1 0 -1.815035 -2.714686 -1.308663 37 1 0 -0.436401 -3.527173 -0.546777 38 1 0 -1.012621 1.183106 -1.366299 39 1 0 -2.758091 0.032818 -2.532543 40 1 0 -5.983062 -1.274396 0.985531 41 1 0 -5.164016 -0.273827 -3.113400 42 1 0 -3.612833 2.120704 2.212717 43 1 0 3.102398 -1.307326 3.218151 44 1 0 -2.866867 4.390457 -1.200758 45 1 0 5.152727 -1.174273 2.194913 46 1 0 3.064067 0.097232 -1.335947 47 1 0 7.280623 -0.446692 1.210530 48 1 0 5.210024 0.820388 -2.342613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447594 0.000000 3 F 8.755238 4.676626 0.000000 4 O 4.600001 4.266382 6.292638 0.000000 5 N 5.073753 3.506342 6.083466 2.957328 0.000000 6 N 2.560116 5.326210 8.705704 3.094933 4.810710 7 N 5.960745 4.643051 6.400511 2.824644 1.353459 8 N 7.159209 4.713521 5.975986 4.773265 2.188183 9 N 9.348062 12.813674 15.748139 9.486531 11.058191 10 C 3.851104 2.891756 5.669519 1.406714 2.467397 11 C 2.834503 3.107481 6.372443 2.392301 3.829913 12 C 3.663092 2.940550 6.368708 2.407079 1.449612 13 C 5.014762 2.369928 4.133582 2.419605 2.855134 14 C 3.920865 4.115684 6.398777 2.823796 5.019489 15 C 1.745062 4.151735 7.838938 3.014599 4.311793 16 C 5.234188 1.352264 3.588337 3.734375 3.369408 17 C 6.251244 3.613616 3.610499 2.745961 3.613224 18 C 2.534356 6.247066 9.962875 4.363042 5.655938 19 C 6.542486 2.333222 2.343790 4.864659 4.395069 20 C 7.399927 4.108187 2.353817 4.133897 4.586489 21 C 5.942814 3.576573 5.813277 4.189482 1.340495 22 C 1.715573 6.006497 10.146862 5.111323 5.867815 23 C 7.497592 3.587481 1.341089 4.989519 4.889869 24 C 3.981632 7.621948 11.115706 5.148900 6.606514 25 C 7.097882 5.188394 6.301233 4.033045 2.089244 26 C 4.705683 8.724082 12.422728 6.530649 7.788827 27 C 4.968921 8.020716 11.039467 4.835781 6.608975 28 C 6.079665 9.992232 13.521485 7.446448 8.794530 29 C 6.287189 9.381838 12.256332 6.007708 7.764668 30 C 6.759467 10.288245 13.446811 7.222757 8.784500 31 C 8.190510 11.681102 14.707397 8.451161 10.022700 32 H 2.775300 2.360488 6.079979 3.304450 4.075763 33 H 3.334687 3.904124 7.419235 2.568587 2.075252 34 H 3.345926 2.317141 6.386593 3.352809 2.059628 35 H 4.387913 4.966774 6.945305 2.534287 5.202379 36 H 4.787600 3.925435 5.467904 3.116155 5.151501 37 H 3.827538 4.629734 7.092740 3.850172 5.928581 38 H 5.213009 4.584231 6.350772 0.972465 2.488923 39 H 6.458366 4.491677 4.493330 2.328561 3.847918 40 H 6.948900 2.570449 2.608363 5.836197 5.085200 41 H 8.352741 5.191101 2.597614 4.752796 5.392181 42 H 5.822807 3.152398 5.825161 4.845616 2.128041 43 H 2.452464 6.815551 11.105575 6.150894 6.683310 44 H 8.043970 6.190455 6.756402 4.633811 3.130097 45 H 4.439359 8.714688 12.667040 7.041181 8.081396 46 H 4.898128 7.387168 10.111258 3.882036 5.891100 47 H 6.780328 10.858639 14.518048 8.493252 9.731048 48 H 7.108231 9.845299 12.366745 6.148147 8.025728 6 7 8 9 10 6 N 0.000000 7 N 5.130183 0.000000 8 N 6.979827 2.254800 0.000000 9 N 7.612527 10.697550 12.767424 0.000000 10 C 3.203312 2.980928 4.424074 10.334091 0.000000 11 C 2.491409 4.471361 5.864634 10.046107 1.558378 12 C 3.550847 2.430185 3.603346 10.352810 1.548996 13 C 4.652124 3.361845 4.203285 11.780103 1.536037 14 C 3.034522 5.407006 6.926110 10.127881 2.553807 15 C 1.297412 4.929563 6.487557 8.869534 2.546975 16 C 5.509428 4.205244 4.389345 12.885649 2.574317 17 C 5.475698 3.644487 4.510160 12.167491 2.548398 18 C 1.379279 6.026984 7.802330 6.864837 4.411130 19 C 6.842308 5.099470 4.859799 14.184059 3.864226 20 C 6.815213 4.634860 4.968133 13.523744 3.842646 21 C 6.048868 2.199933 1.323592 12.300299 3.533925 22 C 2.314152 6.502329 7.984878 7.766177 4.791652 23 C 7.380609 5.253405 5.111375 14.449560 4.328439 24 C 2.458194 6.738511 8.669303 5.389344 5.515855 25 C 6.440575 1.321886 1.355359 11.802316 4.085026 26 C 3.736007 7.974130 9.820860 4.831785 6.818719 27 C 2.841284 6.461472 8.565810 4.832362 5.546654 28 C 4.873807 8.820753 10.747214 3.509320 7.911933 29 C 4.223883 7.475159 9.609213 3.509806 6.840810 30 C 5.069604 8.599219 10.651601 2.595181 7.922370 31 C 6.470751 9.730153 11.798171 1.159990 9.243842 32 H 3.327941 4.961090 5.978717 10.940102 2.140778 33 H 2.963375 2.720356 4.198940 9.367502 2.164664 34 H 3.990476 3.305011 3.917093 10.996959 2.197728 35 H 2.808318 5.334489 7.110467 9.347039 2.829895 36 H 4.068566 5.512276 6.830510 11.091533 2.771278 37 H 3.275070 6.411610 7.883659 10.194489 3.500351 38 H 3.769290 1.992705 4.082599 9.652311 1.934923 39 H 5.246855 3.540258 4.826792 11.463756 2.713358 40 H 7.577835 5.922233 5.387329 15.027076 4.725782 41 H 7.554700 5.218431 5.569724 13.929787 4.711381 42 H 6.374744 3.227741 2.152806 12.896299 3.924966 43 H 3.356706 7.350459 8.732266 7.730803 5.807815 44 H 7.161855 2.101101 2.150378 12.001044 4.923957 45 H 4.090994 8.430831 10.130992 5.633760 7.125994 46 H 2.472342 5.646339 7.817165 5.650043 4.743935 47 H 5.836483 9.801823 11.668834 3.492019 8.899847 48 H 4.856303 7.559588 9.747903 3.492521 7.153769 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526727 2.528225 0.000000 14 C 1.532141 3.910867 3.075607 0.000000 15 C 1.507521 2.900482 3.870878 2.495282 0.000000 16 C 3.167051 3.088354 1.393887 3.838240 4.492060 17 C 3.566943 3.638563 1.394847 3.628165 4.912567 18 C 3.672773 4.411339 5.890092 4.293260 2.217667 19 C 4.447830 4.387817 2.448939 4.861275 5.831783 20 C 4.744521 4.798106 2.438510 4.689340 6.168507 21 C 4.829747 2.528403 3.456402 6.032868 5.413928 22 C 3.915463 4.550951 6.181931 4.770529 2.436321 23 C 5.075474 5.073384 2.792502 5.193778 6.529315 24 C 4.940981 5.523079 7.020976 5.352696 3.585935 25 C 5.612394 3.475133 4.082713 6.531256 6.171745 26 C 6.160032 6.702638 8.326464 6.588454 4.722504 27 C 5.225789 5.709638 7.008726 5.442121 4.126392 28 C 7.353886 7.816204 9.424179 7.674007 5.972472 29 C 6.587169 6.979971 8.277189 6.709996 5.511087 30 C 7.538244 7.937748 9.403585 7.727652 6.302780 31 C 8.918951 9.261353 10.705309 9.041657 7.719889 32 H 1.093373 2.820538 2.635012 2.149406 2.110280 33 H 2.842359 1.091646 3.462442 4.184072 2.624485 34 H 2.746383 1.088996 2.863284 4.224674 3.072161 35 H 2.167523 4.191347 3.541657 1.090540 2.755531 36 H 2.171111 4.245548 2.704483 1.092564 3.447494 37 H 2.163683 4.706011 4.018139 1.092475 2.726298 38 H 3.224459 2.424214 2.713709 3.780602 3.754849 39 H 3.754453 3.880315 2.130389 3.633478 4.938750 40 H 5.160778 5.067972 3.424295 5.641921 6.474499 41 H 5.625551 5.706133 3.422494 5.392017 7.024171 42 H 4.987908 2.864176 3.752789 6.272096 5.568947 43 H 4.950324 5.421583 7.181496 5.813782 3.495962 44 H 6.467538 4.458242 4.880687 7.254557 7.021179 45 H 6.338564 6.920451 8.607296 6.861637 4.845977 46 H 4.582754 5.062385 6.147592 4.727639 3.726333 47 H 8.289232 8.741984 10.415481 8.629881 6.866069 48 H 7.054325 7.379432 8.512962 7.064561 6.144274 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630484 6.796660 0.000000 19 C 1.383863 2.783039 7.992227 0.000000 20 C 2.756205 1.390714 8.135516 2.424625 0.000000 21 C 3.512032 4.146798 6.838769 4.231530 4.779895 22 C 6.655473 7.280584 1.367523 8.010878 8.550740 23 C 2.364916 2.384082 8.635222 1.385969 1.384973 24 C 7.900443 7.769719 1.475712 9.253971 9.142563 25 C 4.684183 4.172542 7.311526 5.295671 4.835377 26 C 9.124027 9.134257 2.510024 10.489307 10.501502 27 C 8.073556 7.529102 2.484007 9.380046 8.907241 28 C 10.313283 10.122994 3.780483 11.671261 11.503110 29 C 9.392323 8.694627 3.763632 10.680597 10.061118 30 C 10.434832 9.928089 4.269692 11.759572 11.305338 31 C 11.782555 11.147463 5.704859 13.092282 12.514251 32 H 2.751660 3.850915 4.310080 3.981696 4.821129 33 H 4.138220 4.472352 3.619439 5.461280 5.724327 34 H 2.923704 4.160199 4.698398 4.202712 5.157803 35 H 4.564646 3.834079 4.109977 5.586540 4.990270 36 H 3.376088 3.006272 5.356503 4.163028 3.855149 37 H 4.557592 4.631605 4.321707 5.526018 5.585378 38 H 3.997457 2.872507 4.913012 5.045478 4.186848 39 H 3.350781 1.082977 6.587308 3.865981 2.145395 40 H 2.151584 3.865424 8.647345 1.082440 3.409944 41 H 3.839248 2.163307 8.901998 3.399854 1.083114 42 H 3.413273 4.633408 7.090213 4.059876 5.146910 43 H 7.572749 8.317657 2.212348 8.917888 9.574971 44 H 5.568649 4.711568 8.037512 6.063652 5.265597 45 H 9.261977 9.535348 2.740329 10.627858 10.875430 46 H 7.296564 6.558274 2.673216 8.560898 7.928062 47 H 11.252666 11.158013 4.654810 12.618297 12.535843 48 H 9.717635 8.765334 4.630806 10.952068 10.099519 21 22 23 24 25 21 C 0.000000 22 C 6.887650 0.000000 23 C 4.793496 8.844195 0.000000 24 C 7.842614 2.537907 9.783345 0.000000 25 C 2.091262 7.716029 5.337610 8.015504 0.000000 26 C 8.968317 3.031609 11.090588 1.400527 9.218773 27 C 7.911378 3.763477 9.721502 1.400277 7.722438 28 C 9.998693 4.411699 12.189116 2.421695 10.037688 29 C 9.059099 4.946473 10.951843 2.422007 8.677608 30 C 10.040536 5.207959 12.127610 2.794164 9.793253 31 C 11.272490 6.619171 13.399304 4.229354 10.873780 32 H 4.832726 4.221125 4.846464 5.693969 5.970457 33 H 3.238984 3.841512 6.110585 4.617018 3.884523 34 H 2.644546 4.518929 5.146555 5.956883 4.136225 35 H 6.343394 4.880537 5.735490 4.918475 6.513522 36 H 6.019956 5.791776 4.337669 6.413292 6.495686 37 H 6.910576 4.657040 5.955721 5.393486 7.551911 38 H 3.704757 5.656264 5.087445 5.588565 3.184617 39 H 4.596201 7.261524 3.369174 7.389695 4.183292 40 H 4.721933 8.516086 2.161383 9.973604 6.026137 41 H 5.584415 9.420555 2.144243 9.811938 5.309319 42 H 1.080325 6.935313 4.875619 8.213185 3.150622 43 H 7.626663 1.079884 9.814437 2.942684 8.520616 44 H 3.135517 8.553174 5.900901 8.605639 1.080409 45 H 9.184087 2.744615 11.344257 2.162192 9.659314 46 H 7.221556 4.025464 8.807198 2.146568 6.913458 47 H 10.898868 5.074874 13.184651 3.404355 11.000266 48 H 9.326420 5.884764 11.093088 3.404981 8.706966 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719991 3.720293 2.453951 2.454156 1.435191 32 H 6.803856 6.149271 8.073748 7.527738 8.391018 33 H 5.757226 4.827727 6.831782 6.066287 6.964980 34 H 7.023083 6.362048 8.230301 7.672109 8.516890 35 H 6.212267 4.762168 7.163619 5.942730 7.048686 36 H 7.669778 6.422960 8.738821 7.661629 8.736446 37 H 6.492533 5.654687 7.606978 6.901318 7.786444 38 H 6.948066 5.177557 7.789673 6.253858 7.489186 39 H 8.782732 6.971074 9.663720 8.043936 9.336476 40 H 11.150927 10.207245 12.381612 11.535051 12.558616 41 H 11.193678 9.449195 12.122533 10.524455 11.819364 42 H 9.270551 8.447977 10.383121 9.653317 10.557674 43 H 2.929512 4.299326 4.257942 5.300032 5.282917 44 H 9.812659 8.162033 10.524293 8.998094 10.152984 45 H 1.084263 3.402116 2.131757 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797707 0.000000 33 H 8.279340 3.311521 0.000000 34 H 9.881177 2.593559 1.778255 0.000000 35 H 8.298037 3.058454 4.283595 4.731027 0.000000 36 H 10.024144 2.492621 4.743873 4.530651 1.775885 37 H 9.105351 2.474383 4.898076 4.856641 1.774421 38 H 8.656170 4.034877 2.572576 3.479099 3.481410 39 H 10.486883 4.306778 4.508522 4.617320 3.519980 40 H 13.918037 4.511797 6.141404 4.678098 6.462107 41 H 12.964724 5.797098 6.571485 6.157631 5.546174 42 H 11.837870 4.756430 3.632092 2.540622 6.742283 43 H 6.622837 5.156463 4.671900 5.293186 5.938637 44 H 11.138334 6.907496 4.774789 5.187890 7.120398 45 H 4.583639 6.828252 6.012000 7.076036 6.644527 46 H 4.597385 5.589717 4.282660 5.827045 3.960602 47 H 2.675784 8.947613 7.746396 9.088351 8.163693 48 H 2.675810 8.059894 6.516992 8.175149 6.188054 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979946 4.815638 0.000000 39 H 3.152144 4.691167 2.393732 0.000000 40 H 4.970936 6.179678 6.022931 4.948343 0.000000 41 H 4.520016 6.286666 4.733825 2.493974 4.298048 42 H 6.246053 7.042942 4.522117 5.254270 4.318643 43 H 6.830363 5.623655 6.644759 8.319363 9.355814 44 H 7.183387 8.308051 3.708468 4.557906 6.825034 45 H 7.949693 6.655174 7.500065 9.294458 11.201715 46 H 5.631453 5.100233 4.218937 5.944200 9.440401 47 H 9.706756 8.492935 8.835959 10.724565 13.291390 48 H 7.932040 7.349043 6.309205 8.009194 11.863804 41 42 43 44 45 41 H 0.000000 42 H 6.042142 0.000000 43 H 10.463760 7.606354 0.000000 44 H 5.539913 4.166540 9.360749 0.000000 45 H 11.637190 9.364413 2.295336 10.334926 0.000000 46 H 8.426054 7.827416 4.765928 7.322980 4.294904 47 H 13.175557 11.236693 4.714742 11.497124 2.454858 48 H 10.460026 10.014223 6.315960 8.904235 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833755 0.0627201 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9427831924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9006659109 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.000001 0.000003 0.000005 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 1918. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2508 2075. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3525. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1629 979. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000606 -0.000003631 -0.000002314 2 9 0.000000426 -0.000002247 -0.000000481 3 9 -0.000000418 0.000001987 0.000000420 4 8 -0.000000251 0.000001956 0.000000493 5 7 0.000000467 -0.000000825 0.000003712 6 7 -0.000000276 -0.000000636 -0.000001379 7 7 -0.000000121 0.000000712 0.000004050 8 7 0.000000171 -0.000000437 0.000005499 9 7 -0.000001190 0.000001635 -0.000000170 10 6 -0.000000170 0.000000313 0.000000019 11 6 0.000000142 -0.000000923 -0.000001703 12 6 -0.000000061 -0.000001269 0.000001313 13 6 -0.000000089 0.000000782 0.000000480 14 6 -0.000000346 0.000001136 -0.000002808 15 6 0.000000691 -0.000000839 -0.000002183 16 6 0.000000195 -0.000000576 -0.000000037 17 6 -0.000000474 0.000002423 0.000000347 18 6 0.000000294 -0.000001527 -0.000001962 19 6 -0.000000089 -0.000000168 -0.000000172 20 6 -0.000000498 0.000002880 0.000000619 21 6 0.000000258 -0.000002382 0.000004307 22 6 0.000000444 -0.000003082 -0.000001979 23 6 -0.000000124 0.000001552 0.000000585 24 6 -0.000000026 -0.000000724 -0.000001613 25 6 0.000000244 0.000000702 0.000005269 26 6 0.000000256 -0.000001890 -0.000001920 27 6 -0.000000244 0.000000878 -0.000000594 28 6 0.000000228 -0.000001075 -0.000001597 29 6 -0.000000413 0.000001573 -0.000000703 30 6 -0.000000174 0.000000594 -0.000001000 31 6 0.000000851 0.000001705 -0.000001259 32 1 0.000000180 -0.000001338 -0.000002094 33 1 0.000000283 -0.000001567 0.000001500 34 1 0.000000491 -0.000002533 0.000001207 35 1 -0.000000393 0.000002193 -0.000002764 36 1 -0.000000393 0.000001739 -0.000003028 37 1 -0.000000213 0.000000724 -0.000004407 38 1 -0.000000209 0.000001635 0.000001996 39 1 -0.000000628 0.000003388 0.000000833 40 1 0.000000209 -0.000001168 -0.000000192 41 1 -0.000000702 0.000004207 0.000000966 42 1 0.000000582 -0.000002869 0.000003768 43 1 0.000000686 -0.000004334 -0.000002309 44 1 -0.000000130 0.000001676 0.000006531 45 1 0.000000475 -0.000003013 -0.000002659 46 1 -0.000000297 0.000001604 -0.000000467 47 1 0.000000259 -0.000001805 -0.000002113 48 1 -0.000000504 0.000002864 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006531 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 0.000000969 RMS 0.000000124 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= 7.14D-11 DEPred=-7.73D-11 R=-9.23D-01 Trust test=-9.23D-01 RLast= 1.99D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00299 0.00370 0.00501 0.00507 0.00570 Eigenvalues --- 0.00834 0.01016 0.01205 0.01509 0.01514 Eigenvalues --- 0.01725 0.01857 0.01925 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02214 0.02222 0.02231 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02481 Eigenvalues --- 0.02517 0.02622 0.02793 0.03691 0.03981 Eigenvalues --- 0.05022 0.05179 0.05317 0.05522 0.05622 Eigenvalues --- 0.05701 0.06007 0.06400 0.06540 0.06965 Eigenvalues --- 0.08197 0.08433 0.08443 0.09335 0.12304 Eigenvalues --- 0.14649 0.15151 0.15514 0.15903 0.15979 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16110 0.16183 0.16482 0.16741 Eigenvalues --- 0.17353 0.19614 0.21587 0.22109 0.22216 Eigenvalues --- 0.22878 0.23162 0.23281 0.24086 0.24096 Eigenvalues --- 0.24649 0.24865 0.24941 0.25023 0.25118 Eigenvalues --- 0.25684 0.25888 0.26406 0.27012 0.28018 Eigenvalues --- 0.28793 0.29573 0.30119 0.31628 0.31923 Eigenvalues --- 0.32724 0.33306 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34714 0.34886 0.35033 0.35249 Eigenvalues --- 0.35492 0.35497 0.35580 0.35618 0.35674 Eigenvalues --- 0.35760 0.35808 0.36067 0.36078 0.36598 Eigenvalues --- 0.37165 0.40725 0.41773 0.42350 0.42701 Eigenvalues --- 0.43002 0.43758 0.44347 0.46094 0.46662 Eigenvalues --- 0.46775 0.47001 0.47647 0.47886 0.48030 Eigenvalues --- 0.48435 0.49327 0.50079 0.50643 0.52277 Eigenvalues --- 0.52599 0.53745 0.55726 0.56581 0.61417 Eigenvalues --- 0.63954 0.67740 1.33712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.63764769D-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: 0.54515 0.45485 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003315 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 -0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 -0.00000 0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 -0.00000 0.00000 0.00000 2.06618 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63406 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 -0.00000 -0.00000 -0.00000 -0.00000 1.56198 A2 1.87495 -0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 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 1.92928 -0.00000 0.00000 -0.00000 0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91076 0.00000 0.00000 0.00000 0.00000 1.91076 A14 1.92111 -0.00000 -0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 -0.00000 -0.00000 -0.00000 1.96070 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 -0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 -0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 -0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 -0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 0.00000 -0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 -0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 -0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 -0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 0.00000 -0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 0.00000 -0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 0.00000 -0.00000 0.00000 -0.00000 1.98579 A37 2.11334 0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 -0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 -0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A44 2.09044 0.00000 -0.00000 -0.00000 -0.00000 2.09044 A45 2.00376 -0.00000 -0.00000 0.00000 -0.00000 2.00376 A46 2.07385 -0.00000 -0.00000 0.00000 -0.00000 2.07385 A47 2.20548 0.00000 0.00000 -0.00000 0.00000 2.20548 A48 2.04653 0.00000 -0.00000 -0.00000 -0.00000 2.04653 A49 2.11168 -0.00000 -0.00000 -0.00000 -0.00000 2.11168 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06630 -0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12003 0.00000 -0.00000 0.00000 -0.00000 2.12003 A53 2.09686 -0.00000 -0.00000 -0.00000 -0.00000 2.09686 A54 1.92756 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.407462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763094 -1.701474 2.596200 2 9 0 -3.549684 -0.999381 1.766652 3 9 0 -6.991888 -0.956871 -1.398827 4 8 0 -0.814838 0.236301 -1.265793 5 7 0 -2.119025 2.019097 0.700551 6 7 0 1.555730 -1.052740 0.249911 7 7 0 -1.848845 2.725690 -0.421761 8 7 0 -3.658599 3.572130 0.623444 9 7 0 8.632991 0.990698 -1.670322 10 6 0 -1.514114 -0.222446 -0.134683 11 6 0 -0.878733 -1.580949 0.288757 12 6 0 -1.367021 0.817488 1.003864 13 6 0 -2.998754 -0.433059 -0.467697 14 6 0 -0.818906 -2.561929 -0.886637 15 6 0 0.489457 -1.408508 0.897807 16 6 0 -3.943044 -0.805883 0.487416 17 6 0 -3.470911 -0.247762 -1.767055 18 6 0 2.658958 -0.984309 1.074906 19 6 0 -5.286151 -0.988178 0.208293 20 6 0 -4.810081 -0.420062 -2.100258 21 6 0 -3.203586 2.529764 1.300447 22 6 0 2.417497 -1.300465 2.383287 23 6 0 -5.695423 -0.787364 -1.100554 24 6 0 3.953994 -0.573951 0.498524 25 6 0 -2.799175 3.644524 -0.422093 26 6 0 5.152191 -0.726518 1.207411 27 6 0 3.990382 -0.016931 -0.785679 28 6 0 6.357596 -0.323733 0.655658 29 6 0 5.190395 0.387357 -1.348993 30 6 0 6.379623 0.236334 -0.627138 31 6 0 7.625804 0.653247 -1.204191 32 1 0 -1.530268 -1.997723 1.061588 33 1 0 -0.312848 1.081545 1.107225 34 1 0 -1.734954 0.429390 1.952504 35 1 0 -0.160213 -2.178915 -1.666830 36 1 0 -1.815032 -2.714682 -1.308650 37 1 0 -0.436388 -3.527161 -0.546773 38 1 0 -1.012610 1.183128 -1.366262 39 1 0 -2.758078 0.032861 -2.532534 40 1 0 -5.983064 -1.274441 0.985493 41 1 0 -5.163997 -0.273786 -3.113413 42 1 0 -3.612891 2.120669 2.212704 43 1 0 3.102400 -1.307280 3.218159 44 1 0 -2.866852 4.390475 -1.200720 45 1 0 5.152727 -1.174207 2.194934 46 1 0 3.064076 0.097170 -1.335978 47 1 0 7.280623 -0.446648 1.210536 48 1 0 5.210035 0.820301 -2.342659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447599 0.000000 3 F 8.755250 4.676626 0.000000 4 O 4.599981 4.266382 6.292639 0.000000 5 N 5.073731 3.506361 6.083466 2.957326 0.000000 6 N 2.560116 5.326218 8.705705 3.094927 4.810726 7 N 5.960712 4.643076 6.400531 2.824645 1.353460 8 N 7.159193 4.713544 5.975973 4.773254 2.188183 9 N 9.348063 12.813695 15.748129 9.486529 11.058232 10 C 3.851093 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107471 6.372447 2.392301 3.829913 12 C 3.663072 2.940557 6.368705 2.407079 1.449612 13 C 5.014761 2.369928 4.133582 2.419605 2.855135 14 C 3.920874 4.115659 6.398770 2.823803 5.019490 15 C 1.745062 4.151739 7.838943 3.014589 4.311794 16 C 5.234193 1.352264 3.588337 3.734375 3.369418 17 C 6.251245 3.613616 3.610499 2.745962 3.613215 18 C 2.534357 6.247078 9.962878 4.363029 5.655946 19 C 6.542495 2.333222 2.343790 4.864660 4.395077 20 C 7.399933 4.108187 2.353817 4.133898 4.586481 21 C 5.942803 3.576590 5.813255 4.189472 1.340495 22 C 1.715573 6.006508 10.146870 5.111303 5.867804 23 C 7.497601 3.587481 1.341089 4.989520 4.889870 24 C 3.981632 7.621963 11.115705 5.148891 6.606533 25 C 7.097855 5.188421 6.301245 4.033039 2.089245 26 C 4.705683 8.724095 12.422729 6.530635 7.788832 27 C 4.968922 8.020736 11.039461 4.835781 6.609020 28 C 6.079666 9.992248 13.521483 7.446437 8.794543 29 C 6.287190 9.381859 12.256323 6.007709 7.764718 30 C 6.759468 10.288264 13.446805 7.222752 8.784534 31 C 8.190511 11.681122 14.707389 8.451158 10.022738 32 H 2.775302 2.360476 6.079992 3.304452 4.075761 33 H 3.334650 3.904127 7.419233 2.568588 2.075251 34 H 3.345918 2.317147 6.386587 3.352810 2.059628 35 H 4.387923 4.966751 6.945286 2.534291 5.202379 36 H 4.787606 3.925399 5.467894 3.116172 5.151502 37 H 3.827553 4.629711 7.092740 3.850177 5.928581 38 H 5.212979 4.584238 6.350781 0.972465 2.488919 39 H 6.458365 4.491677 4.493329 2.328563 3.847903 40 H 6.948912 2.570449 2.608363 5.836197 5.085212 41 H 8.352747 5.191101 2.597613 4.752797 5.392169 42 H 5.822808 3.152406 5.825120 4.845605 2.128041 43 H 2.452464 6.815563 11.105584 6.150871 6.683294 44 H 8.043939 6.190485 6.756426 4.633806 3.130097 45 H 4.439359 8.714698 12.667045 7.041164 8.081384 46 H 4.898129 7.387190 10.111250 3.882043 5.891163 47 H 6.780328 10.858653 14.518046 8.493239 9.731052 48 H 7.108232 9.845321 12.366733 6.148153 8.025793 6 7 8 9 10 6 N 0.000000 7 N 5.130186 0.000000 8 N 6.979841 2.254800 0.000000 9 N 7.612527 10.697569 12.767472 0.000000 10 C 3.203317 2.980933 4.424068 10.334101 0.000000 11 C 2.491409 4.471364 5.864631 10.046106 1.558378 12 C 3.550869 2.430184 3.603346 10.352851 1.548996 13 C 4.652127 3.361859 4.203276 11.780105 1.536037 14 C 3.034516 5.407014 6.926102 10.127866 2.553807 15 C 1.297412 4.929554 6.487557 8.869534 2.546974 16 C 5.509433 4.205267 4.389352 12.885658 2.574316 17 C 5.475697 3.644493 4.510132 12.167481 2.548398 18 C 1.379280 6.026973 7.802339 6.864838 4.411131 19 C 6.842311 5.099495 4.859803 14.184063 3.864225 20 C 6.815212 4.634870 4.968105 13.523730 3.842647 21 C 6.048888 2.199934 1.323592 12.300356 3.533917 22 C 2.314152 6.502299 7.984872 7.766179 4.791645 23 C 7.380610 5.253425 5.111361 14.449553 4.328439 24 C 2.458194 6.738508 8.669323 5.389345 5.515860 25 C 6.440580 1.321886 1.355359 11.802342 4.085026 26 C 3.736009 7.974111 9.820867 4.831785 6.818719 27 C 2.841282 6.461500 8.565857 4.832362 5.546667 28 C 4.873808 8.820742 10.747230 3.509321 7.911936 29 C 4.223881 7.475190 9.609266 3.509806 6.840823 30 C 5.069603 8.599231 10.651639 2.595181 7.922379 31 C 6.470750 9.730169 11.798215 1.159990 9.243851 32 H 3.327941 4.961093 5.978715 10.940101 2.140779 33 H 2.963400 2.720349 4.198942 9.367553 2.164663 34 H 3.990505 3.305011 3.917094 10.997010 2.197729 35 H 2.808314 5.334494 7.110456 9.347026 2.829893 36 H 4.068562 5.512292 6.830501 11.091521 2.771280 37 H 3.275057 6.411615 7.883654 10.194462 3.500351 38 H 3.769282 1.992704 4.082588 9.652310 1.934923 39 H 5.246853 3.540254 4.826755 11.463739 2.713359 40 H 7.577839 5.922261 5.387344 15.027085 4.725781 41 H 7.554697 5.218437 5.569686 13.929764 4.711382 42 H 6.374772 3.227741 2.152807 12.896370 3.924955 43 H 3.356706 7.350421 8.732257 7.730807 5.807807 44 H 7.161854 2.101101 2.150378 12.001058 4.923959 45 H 4.090997 8.430795 10.130981 5.633760 7.125990 46 H 2.472337 5.646389 7.817228 5.650043 4.743953 47 H 5.836485 9.801802 11.668841 3.492020 8.899848 48 H 4.856300 7.559639 9.747974 3.492521 7.153786 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528223 0.000000 14 C 1.532140 3.910868 3.075603 0.000000 15 C 1.507521 2.900486 3.870880 2.495283 0.000000 16 C 3.167048 3.088356 1.393887 3.838223 4.492064 17 C 3.566951 3.638558 1.394847 3.628172 4.912569 18 C 3.672773 4.411353 5.890094 4.293259 2.217667 19 C 4.447829 4.387817 2.448940 4.861259 5.831788 20 C 4.744529 4.798100 2.438510 4.689344 6.168510 21 C 4.829743 2.528403 3.456387 6.032858 5.413933 22 C 3.915463 4.550946 6.181931 4.770534 2.436321 23 C 5.075477 5.073381 2.792502 5.193771 6.529319 24 C 4.940981 5.523103 7.020977 5.352691 3.585935 25 C 5.612394 3.475133 4.082719 6.531257 6.171739 26 C 6.160034 6.702650 8.326464 6.588458 4.722505 27 C 5.225786 5.709684 7.008730 5.442101 4.126390 28 C 7.353888 7.816223 9.424180 7.674007 5.972473 29 C 6.587167 6.980019 8.277193 6.709974 5.511085 30 C 7.538243 7.937784 9.403588 7.727641 6.302779 31 C 8.918950 9.261392 10.705312 9.041644 7.719889 32 H 1.093373 2.820531 2.635021 2.149406 2.110281 33 H 2.842356 1.091646 3.462441 4.184075 2.624483 34 H 2.746385 1.088996 2.863282 4.224672 3.072175 35 H 2.167523 4.191351 3.541644 1.090540 2.755533 36 H 2.171110 4.245547 2.704478 1.092564 3.447494 37 H 2.163683 4.706011 4.018139 1.092475 2.726297 38 H 3.224458 2.424210 2.713714 3.780610 3.754835 39 H 3.754465 3.880308 2.130389 3.633497 4.938752 40 H 5.160774 5.067974 3.424295 5.641900 6.474503 41 H 5.625561 5.706127 3.422494 5.392026 7.024174 42 H 4.987902 2.864176 3.752764 6.272080 5.568959 43 H 4.950324 5.421574 7.181495 5.813788 3.495962 44 H 6.467539 4.458242 4.880697 7.254561 7.021170 45 H 6.338569 6.920449 8.607296 6.861651 4.845980 46 H 4.582749 5.062445 6.147598 4.727607 3.726330 47 H 8.289234 8.741997 10.415481 8.629885 6.866070 48 H 7.054321 7.379491 8.512966 7.064531 6.144271 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630491 6.796657 0.000000 19 C 1.383863 2.783039 7.992233 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512030 4.146767 6.838787 4.231523 4.779863 22 C 6.655480 7.280582 1.367523 8.010887 8.550741 23 C 2.364916 2.384082 8.635225 1.385969 1.384973 24 C 7.900450 7.769714 1.475712 9.253977 9.142557 25 C 4.684203 4.172534 7.311520 5.295692 4.835374 26 C 9.124033 9.134252 2.510025 10.489313 10.501498 27 C 8.073565 7.529095 2.484006 9.380051 8.907232 28 C 10.313290 10.122987 3.780483 11.671267 11.503102 29 C 9.392333 8.694618 3.763632 10.680602 10.061106 30 C 10.434841 9.928081 4.269692 11.759577 11.305327 31 C 11.782564 11.147454 5.704860 13.092286 12.514238 32 H 2.751662 3.850932 4.310081 3.981702 4.821147 33 H 4.138220 4.472349 3.619451 5.461280 5.724323 34 H 2.923703 4.160192 4.698425 4.202709 5.157795 35 H 4.564625 3.834073 4.109979 5.586518 4.990260 36 H 3.376063 3.006288 5.356503 4.163004 3.855158 37 H 4.557580 4.631617 4.321702 5.526008 5.585389 38 H 3.997465 2.872512 4.912992 5.045487 4.186855 39 H 3.350781 1.082977 6.587302 3.865981 2.145394 40 H 2.151584 3.865424 8.647354 1.082440 3.409944 41 H 3.839248 2.163307 8.901994 3.399854 1.083114 42 H 3.413257 4.633368 7.090245 4.059851 5.146865 43 H 7.572756 8.317653 2.212348 8.917898 9.574971 44 H 5.568674 4.711568 8.037497 6.063681 5.265603 45 H 9.261983 9.535344 2.740330 10.627865 10.875429 46 H 7.296575 6.558267 2.673215 8.560902 7.928052 47 H 11.252673 11.158006 4.654811 12.618302 12.535836 48 H 9.717646 8.765324 4.630805 10.952071 10.099503 21 22 23 24 25 21 C 0.000000 22 C 6.887654 0.000000 23 C 4.793474 8.844201 0.000000 24 C 7.842645 2.537908 9.783345 0.000000 25 C 2.091263 7.716005 5.337621 8.015507 0.000000 26 C 8.968336 3.031609 11.090588 1.400527 9.218759 27 C 7.911432 3.763479 9.721499 1.400276 7.722469 28 C 9.998721 4.411699 12.189115 2.421695 10.037682 29 C 9.059159 4.946475 10.951837 2.422007 8.677645 30 C 10.040583 5.207961 12.127606 2.794165 9.793270 31 C 11.272543 6.619173 13.399298 4.229355 10.873803 32 H 4.832720 4.221126 4.846478 5.693969 5.970459 33 H 3.238988 3.841495 6.110583 4.617046 3.884520 34 H 2.644547 4.518940 5.146549 5.956919 4.136226 35 H 6.343383 4.880544 5.735472 4.918472 6.513519 36 H 6.019941 5.791780 4.337660 6.413288 6.495693 37 H 6.910568 4.657047 5.955721 5.393473 7.551912 38 H 3.704746 5.656233 5.087453 5.588551 3.184610 39 H 4.596166 7.261517 3.369174 7.389685 4.183271 40 H 4.721935 8.516099 2.161383 9.973613 6.026165 41 H 5.584377 9.420554 2.144243 9.811929 5.309307 42 H 1.080325 6.935333 4.875579 8.213229 3.150622 43 H 7.626664 1.079884 9.814443 2.942685 8.520586 44 H 3.135517 8.553142 5.900921 8.605631 1.080409 45 H 9.184089 2.744613 11.344261 2.162192 9.659283 46 H 7.221624 4.025467 8.807194 2.146568 6.913510 47 H 10.898888 5.074874 13.184650 3.404355 11.000250 48 H 9.326495 5.884767 11.093080 3.404981 8.707023 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453951 2.454156 1.435191 32 H 6.803858 6.149269 8.073749 7.527736 8.391018 33 H 5.757237 4.827786 6.831804 6.066349 6.965024 34 H 7.023109 6.362101 8.230333 7.672165 8.516936 35 H 6.212275 4.762147 7.163623 5.942708 7.048677 36 H 7.669783 6.422943 8.738821 7.661611 8.736437 37 H 6.492533 5.654652 7.606972 6.901282 7.786422 38 H 6.948044 5.177561 7.789655 6.253864 7.489181 39 H 8.782722 6.971061 9.663708 8.043921 9.336462 40 H 11.150937 10.207253 12.381621 11.535059 12.558625 41 H 11.193670 9.449179 12.122521 10.524435 11.819347 42 H 9.270586 8.448041 10.383165 9.653388 10.557735 43 H 2.929510 4.299329 4.257943 5.300036 5.282920 44 H 9.812633 8.162055 10.524274 8.998121 10.152989 45 H 1.084263 3.402115 2.131757 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797706 0.000000 33 H 8.279388 3.311508 0.000000 34 H 9.881226 2.593551 1.778255 0.000000 35 H 8.298026 3.058455 4.283606 4.731030 0.000000 36 H 10.024133 2.492619 4.743875 4.530643 1.775885 37 H 9.105325 2.474385 4.898076 4.856641 1.774421 38 H 8.656167 4.034877 2.572571 3.479096 3.481415 39 H 10.486867 4.306797 4.508518 4.617314 3.519986 40 H 13.918046 4.511799 6.141404 4.678097 6.462081 41 H 12.964704 5.797118 6.571481 6.157622 5.546167 42 H 11.837938 4.756421 3.632100 2.540625 6.742269 43 H 6.622841 5.156464 4.671878 5.293194 5.938646 44 H 11.138344 6.907501 4.774784 5.187891 7.120396 45 H 4.583639 6.828255 6.011991 7.076048 6.644546 46 H 4.597385 5.589713 4.282739 5.827108 3.960564 47 H 2.675785 8.947615 7.746409 9.088377 8.163702 48 H 2.675810 8.059890 6.517068 8.175213 6.188021 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979965 4.815643 0.000000 39 H 3.152178 4.691189 2.393734 0.000000 40 H 4.970904 6.179661 6.022941 4.948343 0.000000 41 H 4.520034 6.286683 4.733831 2.493973 4.298048 42 H 6.246027 7.042931 4.522106 5.254230 4.318627 43 H 6.830368 5.623665 6.644723 8.319354 9.355829 44 H 7.183400 8.308055 3.708463 4.557890 6.825070 45 H 7.949706 6.655190 7.500035 9.294450 11.201725 46 H 5.631426 5.100184 4.218956 5.944187 9.440408 47 H 9.706762 8.492936 8.835936 10.724552 13.291399 48 H 7.932014 7.348995 6.309223 8.009178 11.863811 41 42 43 44 45 41 H 0.000000 42 H 6.042091 0.000000 43 H 10.463759 7.606373 0.000000 44 H 5.539911 4.166540 9.360709 0.000000 45 H 11.637187 9.364432 2.295330 10.334883 0.000000 46 H 8.426036 7.827490 4.765932 7.323024 4.294904 47 H 13.175545 11.236731 4.714741 11.497094 2.454857 48 H 10.460001 10.014305 6.315965 8.904283 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833755 0.0627199 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9425201938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9004029042 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= 0.000001 -0.000001 -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 3.89D-15 for 836. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2414 766. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000595 -0.000003564 -0.000002301 2 9 0.000000398 -0.000002259 -0.000000444 3 9 -0.000000337 0.000001998 0.000000451 4 8 -0.000000284 0.000001747 0.000000589 5 7 0.000000311 -0.000000891 0.000003381 6 7 0.000000044 -0.000000456 -0.000001586 7 7 -0.000000058 0.000000642 0.000004084 8 7 0.000000220 -0.000000605 0.000005626 9 7 -0.000000640 0.000001824 -0.000000417 10 6 -0.000000046 0.000000223 0.000000085 11 6 0.000000052 -0.000000586 -0.000001754 12 6 0.000000134 -0.000001279 0.000001449 13 6 -0.000000067 0.000000705 0.000000269 14 6 -0.000000299 0.000001129 -0.000002991 15 6 0.000000235 -0.000001076 -0.000001873 16 6 0.000000102 -0.000000595 0.000000043 17 6 -0.000000433 0.000002400 0.000000498 18 6 0.000000296 -0.000001515 -0.000001792 19 6 0.000000004 -0.000000160 -0.000000032 20 6 -0.000000497 0.000002875 0.000000668 21 6 0.000000310 -0.000001915 0.000004245 22 6 0.000000480 -0.000003161 -0.000002139 23 6 -0.000000251 0.000001563 0.000000395 24 6 0.000000051 -0.000000790 -0.000001555 25 6 0.000000125 0.000000607 0.000005448 26 6 0.000000175 -0.000001806 -0.000002001 27 6 -0.000000200 0.000000862 -0.000000690 28 6 0.000000196 -0.000001087 -0.000001649 29 6 -0.000000375 0.000001599 -0.000000649 30 6 -0.000000145 0.000000607 -0.000001020 31 6 0.000000171 0.000001471 -0.000000951 32 1 0.000000186 -0.000001350 -0.000002129 33 1 0.000000282 -0.000001497 0.000001580 34 1 0.000000473 -0.000002548 0.000001129 35 1 -0.000000416 0.000002179 -0.000002729 36 1 -0.000000377 0.000001735 -0.000003032 37 1 -0.000000214 0.000000708 -0.000004412 38 1 -0.000000240 0.000001743 0.000001922 39 1 -0.000000573 0.000003367 0.000000804 40 1 0.000000194 -0.000001158 -0.000000194 41 1 -0.000000702 0.000004197 0.000000952 42 1 0.000000582 -0.000002847 0.000003743 43 1 0.000000690 -0.000004350 -0.000002321 44 1 -0.000000139 0.000001643 0.000006527 45 1 0.000000484 -0.000003045 -0.000002637 46 1 -0.000000286 0.000001637 -0.000000460 47 1 0.000000285 -0.000001825 -0.000002135 48 1 -0.000000496 0.000002904 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006527 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000042 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= -7.19D-11 DEPred=-4.41D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00299 0.00370 0.00501 0.00507 0.00570 Eigenvalues --- 0.00834 0.01016 0.01205 0.01509 0.01514 Eigenvalues --- 0.01725 0.01857 0.01925 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02214 0.02222 0.02231 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02481 Eigenvalues --- 0.02517 0.02622 0.02793 0.03691 0.03981 Eigenvalues --- 0.05022 0.05179 0.05317 0.05522 0.05622 Eigenvalues --- 0.05701 0.06007 0.06400 0.06540 0.06965 Eigenvalues --- 0.08197 0.08433 0.08443 0.09335 0.12304 Eigenvalues --- 0.14649 0.15151 0.15514 0.15903 0.15979 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16110 0.16183 0.16482 0.16741 Eigenvalues --- 0.17353 0.19614 0.21587 0.22109 0.22216 Eigenvalues --- 0.22878 0.23162 0.23281 0.24086 0.24096 Eigenvalues --- 0.24649 0.24865 0.24941 0.25023 0.25118 Eigenvalues --- 0.25684 0.25888 0.26406 0.27012 0.28018 Eigenvalues --- 0.28793 0.29573 0.30119 0.31628 0.31923 Eigenvalues --- 0.32724 0.33306 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34714 0.34886 0.35033 0.35249 Eigenvalues --- 0.35492 0.35497 0.35580 0.35618 0.35674 Eigenvalues --- 0.35760 0.35808 0.36067 0.36078 0.36598 Eigenvalues --- 0.37165 0.40725 0.41773 0.42350 0.42701 Eigenvalues --- 0.43002 0.43758 0.44347 0.46094 0.46662 Eigenvalues --- 0.46775 0.47001 0.47647 0.47886 0.48030 Eigenvalues --- 0.48435 0.49327 0.50079 0.50643 0.52277 Eigenvalues --- 0.52599 0.53745 0.55726 0.56581 0.61417 Eigenvalues --- 0.63954 0.67740 1.33712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.52569151D-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= 2.98670420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001241 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63406 0.00000 0.00000 -0.00000 -0.00000 2.63406 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 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 1.92928 -0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91076 0.00000 0.00000 0.00000 0.00000 1.91076 A14 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.078850D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701462 2.596206 2 9 0 -3.549690 -0.999398 1.766645 3 9 0 -6.991882 -0.956876 -1.398846 4 8 0 -0.814834 0.236308 -1.265781 5 7 0 -2.119032 2.019097 0.700560 6 7 0 1.555730 -1.052738 0.249914 7 7 0 -1.848840 2.725696 -0.421744 8 7 0 -3.658607 3.572129 0.623444 9 7 0 8.632991 0.990681 -1.670341 10 6 0 -1.514115 -0.222444 -0.134676 11 6 0 -0.878732 -1.580946 0.288764 12 6 0 -1.367030 0.817487 1.003875 13 6 0 -2.998753 -0.433059 -0.467697 14 6 0 -0.818905 -2.561927 -0.886630 15 6 0 0.489458 -1.408503 0.897813 16 6 0 -3.943045 -0.805892 0.487409 17 6 0 -3.470906 -0.247754 -1.767056 18 6 0 2.658960 -0.984304 1.074908 19 6 0 -5.286151 -0.988189 0.208280 20 6 0 -4.810074 -0.420055 -2.100265 21 6 0 -3.203601 2.529759 1.300446 22 6 0 2.417499 -1.300453 2.383290 23 6 0 -5.695419 -0.787367 -1.100567 24 6 0 3.953995 -0.573949 0.498523 25 6 0 -2.799170 3.644529 -0.422082 26 6 0 5.152192 -0.726509 1.207411 27 6 0 3.990383 -0.016940 -0.785686 28 6 0 6.357597 -0.323728 0.655653 29 6 0 5.190395 0.387342 -1.349004 30 6 0 6.379624 0.236326 -0.627148 31 6 0 7.625804 0.653234 -1.204205 32 1 0 -1.530266 -1.997721 1.061595 33 1 0 -0.312858 1.081544 1.107244 34 1 0 -1.734970 0.429386 1.952512 35 1 0 -0.160215 -2.178911 -1.666825 36 1 0 -1.815032 -2.714683 -1.308640 37 1 0 -0.436383 -3.527158 -0.546767 38 1 0 -1.012604 1.183135 -1.366246 39 1 0 -2.758071 0.032877 -2.532530 40 1 0 -5.983067 -1.274460 0.985476 41 1 0 -5.163987 -0.273773 -3.113420 42 1 0 -3.612916 2.120659 2.212697 43 1 0 3.102403 -1.307265 3.218162 44 1 0 -2.866839 4.390485 -1.200706 45 1 0 5.152729 -1.174189 2.194937 46 1 0 3.064077 0.097155 -1.335986 47 1 0 7.280624 -0.446638 1.210532 48 1 0 5.210034 0.820277 -2.342674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447605 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599974 4.266382 6.292639 0.000000 5 N 5.073726 3.506371 6.083468 2.957325 0.000000 6 N 2.560116 5.326222 8.705704 3.094923 4.810731 7 N 5.960702 4.643089 6.400543 2.824645 1.353460 8 N 7.159191 4.713559 5.975975 4.773250 2.188183 9 N 9.348064 12.813704 15.748122 9.486525 11.058246 10 C 3.851091 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107467 6.372448 2.392302 3.829913 12 C 3.663067 2.940560 6.368704 2.407079 1.449612 13 C 5.014764 2.369928 4.133583 2.419605 2.855137 14 C 3.920876 4.115648 6.398765 2.823807 5.019490 15 C 1.745062 4.151741 7.838945 3.014584 4.311794 16 C 5.234198 1.352264 3.588337 3.734375 3.369425 17 C 6.251247 3.613616 3.610499 2.745962 3.613212 18 C 2.534357 6.247084 9.962879 4.363022 5.655949 19 C 6.542502 2.333222 2.343790 4.864660 4.395083 20 C 7.399937 4.108187 2.353817 4.133898 4.586479 21 C 5.942804 3.576601 5.813250 4.189469 1.340495 22 C 1.715573 6.006516 10.146874 5.111295 5.867803 23 C 7.497607 3.587481 1.341089 4.989520 4.889872 24 C 3.981632 7.621970 11.115703 5.148885 6.606539 25 C 7.097847 5.188437 6.301256 4.033037 2.089245 26 C 4.705683 8.724103 12.422729 6.530628 7.788836 27 C 4.968922 8.020743 11.039456 4.835777 6.609034 28 C 6.079666 9.992256 13.521481 7.446431 8.794549 29 C 6.287190 9.381866 12.256316 6.007705 7.764733 30 C 6.759469 10.288272 13.446800 7.222748 8.784545 31 C 8.190512 11.681131 14.707382 8.451154 10.022752 32 H 2.775303 2.360470 6.079999 3.304452 4.075760 33 H 3.334638 3.904128 7.419232 2.568590 2.075251 34 H 3.345921 2.317149 6.386583 3.352810 2.059628 35 H 4.387926 4.966740 6.945275 2.534293 5.202379 36 H 4.787607 3.925382 5.467888 3.116180 5.151503 37 H 3.827557 4.629700 7.092739 3.850179 5.928581 38 H 5.212968 4.584242 6.350786 0.972465 2.488916 39 H 6.458366 4.491678 4.493329 2.328563 3.847898 40 H 6.948920 2.570448 2.608363 5.836197 5.085220 41 H 8.352751 5.191101 2.597613 4.752797 5.392166 42 H 5.822815 3.152414 5.825107 4.845601 2.128041 43 H 2.452464 6.815572 11.105590 6.150862 6.683292 44 H 8.043929 6.190501 6.756443 4.633805 3.130097 45 H 4.439359 8.714705 12.667047 7.041157 8.081383 46 H 4.898129 7.387196 10.111243 3.882041 5.891180 47 H 6.780328 10.858661 14.518045 8.493232 9.731057 48 H 7.108232 9.845329 12.366723 6.148151 8.025812 6 7 8 9 10 6 N 0.000000 7 N 5.130184 0.000000 8 N 6.979845 2.254800 0.000000 9 N 7.612526 10.697572 12.767486 0.000000 10 C 3.203319 2.980936 4.424067 10.334104 0.000000 11 C 2.491409 4.471365 5.864632 10.046105 1.558378 12 C 3.550877 2.430184 3.603346 10.352867 1.548996 13 C 4.652127 3.361867 4.203276 11.780104 1.536037 14 C 3.034514 5.407018 6.926101 10.127860 2.553808 15 C 1.297412 4.929550 6.487558 8.869533 2.546974 16 C 5.509435 4.205279 4.389360 12.885660 2.574316 17 C 5.475696 3.644498 4.510125 12.167473 2.548398 18 C 1.379280 6.026966 7.802342 6.864838 4.411131 19 C 6.842312 5.099508 4.859811 14.184063 3.864225 20 C 6.815211 4.634877 4.968098 13.523720 3.842647 21 C 6.048896 2.199934 1.323592 12.300376 3.533915 22 C 2.314152 6.502288 7.984872 7.766180 4.791644 23 C 7.380609 5.253435 5.111363 14.449547 4.328439 24 C 2.458194 6.738504 8.669329 5.389345 5.515861 25 C 6.440579 1.321886 1.355359 11.802346 4.085027 26 C 3.736009 7.974103 9.820870 4.831786 6.818720 27 C 2.841281 6.461504 8.565869 4.832362 5.546669 28 C 4.873808 8.820736 10.747236 3.509321 7.911936 29 C 4.223880 7.475195 9.609280 3.509806 6.840825 30 C 5.069603 8.599231 10.651649 2.595181 7.922381 31 C 6.470750 9.730171 11.798228 1.159990 9.243854 32 H 3.327941 4.961094 5.978716 10.940100 2.140779 33 H 2.963409 2.720346 4.198942 9.367574 2.164663 34 H 3.990518 3.305011 3.917095 10.997032 2.197729 35 H 2.808314 5.334496 7.110453 9.347021 2.829892 36 H 4.068562 5.512301 6.830500 11.091516 2.771282 37 H 3.275052 6.411618 7.883654 10.194451 3.500351 38 H 3.769276 1.992704 4.082584 9.652306 1.934924 39 H 5.246851 3.540253 4.826743 11.463727 2.713360 40 H 7.577841 5.922276 5.387357 15.027087 4.725781 41 H 7.554695 5.218442 5.569676 13.929749 4.711382 42 H 6.374784 3.227741 2.152807 12.896397 3.924952 43 H 3.356706 7.350408 8.732256 7.730809 5.807805 44 H 7.161850 2.101101 2.150378 12.001054 4.923961 45 H 4.090998 8.430783 10.130980 5.633760 7.125990 46 H 2.472335 5.646399 7.817243 5.650043 4.743957 47 H 5.836485 9.801793 11.668845 3.492021 8.899848 48 H 4.856299 7.559649 9.747992 3.492521 7.153790 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910868 3.075600 0.000000 15 C 1.507521 2.900488 3.870881 2.495283 0.000000 16 C 3.167047 3.088357 1.393887 3.838215 4.492066 17 C 3.566954 3.638556 1.394847 3.628175 4.912570 18 C 3.672774 4.411359 5.890094 4.293258 2.217667 19 C 4.447829 4.387818 2.448940 4.861251 5.831790 20 C 4.744531 4.798098 2.438510 4.689345 6.168512 21 C 4.829743 2.528403 3.456384 6.032855 5.413936 22 C 3.915464 4.550947 6.181932 4.770535 2.436321 23 C 5.075479 5.073380 2.792502 5.193767 6.529321 24 C 4.940980 5.523113 7.020977 5.352688 3.585935 25 C 5.612395 3.475133 4.082725 6.531259 6.171736 26 C 6.160034 6.702657 8.326464 6.588458 4.722506 27 C 5.225785 5.709700 7.008729 5.442094 4.126389 28 C 7.353888 7.816233 9.424179 7.674005 5.972473 29 C 6.587165 6.980036 8.277192 6.709968 5.511085 30 C 7.538243 7.937798 9.403587 7.727637 6.302779 31 C 8.918949 9.261408 10.705311 9.041639 7.719889 32 H 1.093373 2.820527 2.635025 2.149406 2.110281 33 H 2.842354 1.091646 3.462440 4.184076 2.624482 34 H 2.746386 1.088997 2.863280 4.224672 3.072182 35 H 2.167523 4.191353 3.541638 1.090540 2.755535 36 H 2.171110 4.245546 2.704476 1.092564 3.447494 37 H 2.163683 4.706010 4.018138 1.092475 2.726296 38 H 3.224458 2.424209 2.713717 3.780613 3.754828 39 H 3.754470 3.880305 2.130390 3.633505 4.938752 40 H 5.160773 5.067975 3.424295 5.641889 6.474506 41 H 5.625564 5.706124 3.422494 5.392029 7.024175 42 H 4.987901 2.864176 3.752757 6.272075 5.568965 43 H 4.950324 5.421575 7.181496 5.813790 3.495962 44 H 6.467541 4.458241 4.880705 7.254565 7.021166 45 H 6.338570 6.920453 8.607296 6.861653 4.845981 46 H 4.582748 5.062464 6.147597 4.727598 3.726328 47 H 8.289234 8.742005 10.415480 8.629885 6.866070 48 H 7.054319 7.379511 8.512965 7.064522 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630494 6.796655 0.000000 19 C 1.383864 2.783039 7.992236 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512033 4.146757 6.838795 4.231525 4.779853 22 C 6.655485 7.280581 1.367523 8.010893 8.550741 23 C 2.364916 2.384082 8.635225 1.385969 1.384973 24 C 7.900453 7.769710 1.475712 9.253979 9.142553 25 C 4.684216 4.172535 7.311515 5.295707 4.835377 26 C 9.124037 9.134248 2.510025 10.489316 10.501494 27 C 8.073567 7.529090 2.484006 9.380051 8.907225 28 C 10.313294 10.122982 3.780483 11.671269 11.503097 29 C 9.392335 8.694611 3.763632 10.680601 10.061097 30 C 10.434843 9.928075 4.269692 11.759578 11.305319 31 C 11.782567 11.147446 5.704860 13.092287 12.514229 32 H 2.751663 3.850939 4.310081 3.981705 4.821155 33 H 4.138221 4.472348 3.619457 5.461280 5.724322 34 H 2.923702 4.160189 4.698438 4.202708 5.157792 35 H 4.564615 3.834069 4.109980 5.586506 4.990253 36 H 3.376051 3.006294 5.356502 4.162991 3.855161 37 H 4.557574 4.631622 4.321699 5.526003 5.585393 38 H 3.997469 2.872515 4.912983 5.045492 4.186858 39 H 3.350781 1.082977 6.587297 3.865981 2.145394 40 H 2.151584 3.865424 8.647358 1.082440 3.409944 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413254 4.633354 7.090259 4.059845 5.146849 43 H 7.572762 8.317653 2.212348 8.917905 9.574972 44 H 5.568689 4.711572 8.037488 6.063700 5.265612 45 H 9.261987 9.535342 2.740330 10.627870 10.875427 46 H 7.296576 6.558261 2.673215 8.560901 7.928044 47 H 11.252676 11.158001 4.654811 12.618305 12.535831 48 H 9.717647 8.765315 4.630805 10.952069 10.099493 21 22 23 24 25 21 C 0.000000 22 C 6.887659 0.000000 23 C 4.793469 8.844205 0.000000 24 C 7.842656 2.537908 9.783344 0.000000 25 C 2.091263 7.715997 5.337631 8.015504 0.000000 26 C 8.968345 3.031609 11.090588 1.400527 9.218752 27 C 7.911449 3.763479 9.721495 1.400276 7.722473 28 C 9.998733 4.411700 12.189113 2.421695 10.037678 29 C 9.059178 4.946476 10.951832 2.422007 8.677650 30 C 10.040600 5.207961 12.127602 2.794165 9.793271 31 C 11.272562 6.619174 13.399293 4.229355 10.873806 32 H 4.832719 4.221126 4.846484 5.693969 5.970461 33 H 3.238989 3.841491 6.110583 4.617058 3.884518 34 H 2.644548 4.518950 5.146546 5.956935 4.136226 35 H 6.343380 4.880547 5.735462 4.918471 6.513518 36 H 6.019936 5.791780 4.337654 6.413287 6.495699 37 H 6.910567 4.657048 5.955720 5.393467 7.551914 38 H 3.704742 5.656221 5.087458 5.588542 3.184608 39 H 4.596153 7.261514 3.369174 7.389678 4.183266 40 H 4.721940 8.516106 2.161383 9.973616 6.026182 41 H 5.584364 9.420554 2.144243 9.811923 5.309308 42 H 1.080325 6.935345 4.875567 8.213248 3.150623 43 H 7.626668 1.079884 9.814448 2.942685 8.520575 44 H 3.135518 8.553130 5.900936 8.605623 1.080409 45 H 9.184095 2.744613 11.344263 2.162192 9.659272 46 H 7.221643 4.025467 8.807188 2.146568 6.913520 47 H 10.898899 5.074874 13.184649 3.404355 11.000243 48 H 9.326517 5.884767 11.093073 3.404982 8.707033 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803858 6.149268 8.073749 7.527735 8.391017 33 H 5.757244 4.827808 6.831815 6.066371 6.965042 34 H 7.023124 6.362122 8.230350 7.672187 8.516956 35 H 6.212277 4.762141 7.163623 5.942701 7.048673 36 H 7.669783 6.422938 8.738821 7.661606 8.736434 37 H 6.492530 5.654641 7.606967 6.901270 7.786413 38 H 6.948033 5.177557 7.789645 6.253861 7.489175 39 H 8.782716 6.971052 9.663700 8.043911 9.336452 40 H 11.150942 10.207255 12.381626 11.535061 12.558628 41 H 11.193664 9.449169 12.122513 10.524423 11.819336 42 H 9.270603 8.448063 10.383186 9.653413 10.557759 43 H 2.929510 4.299330 4.257943 5.300038 5.282921 44 H 9.812620 8.162054 10.524262 8.998120 10.152984 45 H 1.084263 3.402115 2.131757 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279408 3.311501 0.000000 34 H 9.881248 2.593546 1.778255 0.000000 35 H 8.298022 3.058455 4.283611 4.731032 0.000000 36 H 10.024129 2.492618 4.743877 4.530640 1.775885 37 H 9.105315 2.474386 4.898075 4.856641 1.774421 38 H 8.656162 4.034877 2.572570 3.479095 3.481417 39 H 10.486856 4.306805 4.508517 4.617311 3.519986 40 H 13.918049 4.511800 6.141405 4.678095 6.462068 41 H 12.964691 5.797127 6.571480 6.157618 5.546163 42 H 11.837964 4.756418 3.632103 2.540626 6.742264 43 H 6.622843 5.156465 4.671872 5.293203 5.938648 44 H 11.138340 6.907504 4.774782 5.187891 7.120396 45 H 4.583639 6.828256 6.011992 7.076059 6.644551 46 H 4.597385 5.589712 4.282765 5.827130 3.960554 47 H 2.675785 8.947615 7.746417 9.088393 8.163703 48 H 2.675810 8.059888 6.517095 8.175237 6.188011 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979975 4.815645 0.000000 39 H 3.152193 4.691198 2.393736 0.000000 40 H 4.970888 6.179653 6.022946 4.948343 0.000000 41 H 4.520042 6.286689 4.733834 2.493973 4.298048 42 H 6.246018 7.042928 4.522102 5.254215 4.318625 43 H 6.830368 5.623666 6.644709 8.319351 9.355839 44 H 7.183409 8.308058 3.708461 4.557887 6.825092 45 H 7.949709 6.655192 7.500022 9.294446 11.201732 46 H 5.631419 5.100169 4.218956 5.944178 9.440409 47 H 9.706762 8.492933 8.835925 10.724545 13.291405 48 H 7.932006 7.348979 6.309223 8.009166 11.863811 41 42 43 44 45 41 H 0.000000 42 H 6.042073 0.000000 43 H 10.463758 7.606387 0.000000 44 H 5.539916 4.166540 9.360694 0.000000 45 H 11.637184 9.364447 2.295329 10.334866 0.000000 46 H 8.426025 7.827512 4.765933 7.323029 4.294904 47 H 13.175538 11.236751 4.714741 11.497080 2.454857 48 H 10.459986 10.014332 6.315967 8.904289 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833751 0.0627198 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9422264869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9001092069 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3183. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2273 1747. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3183. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1629 979. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000579 -0.000003500 -0.000002316 2 9 0.000000398 -0.000002224 -0.000000434 3 9 -0.000000312 0.000002012 0.000000480 4 8 -0.000000300 0.000001650 0.000000614 5 7 0.000000299 -0.000001026 0.000003367 6 7 -0.000000010 -0.000000413 -0.000001627 7 7 -0.000000016 0.000000651 0.000003906 8 7 0.000000360 -0.000000779 0.000005610 9 7 -0.000000384 0.000001925 -0.000000513 10 6 0.000000015 0.000000193 0.000000123 11 6 0.000000069 -0.000000457 -0.000001763 12 6 0.000000279 -0.000001373 0.000001513 13 6 -0.000000068 0.000000699 0.000000203 14 6 -0.000000278 0.000001142 -0.000003053 15 6 0.000000214 -0.000001171 -0.000001829 16 6 0.000000019 -0.000000608 0.000000092 17 6 -0.000000417 0.000002369 0.000000527 18 6 0.000000184 -0.000001535 -0.000001789 19 6 0.000000059 -0.000000129 0.000000005 20 6 -0.000000519 0.000002842 0.000000689 21 6 0.000000227 -0.000001476 0.000004230 22 6 0.000000498 -0.000003234 -0.000002100 23 6 -0.000000271 0.000001574 0.000000340 24 6 0.000000094 -0.000000804 -0.000001556 25 6 -0.000000097 0.000000581 0.000005620 26 6 0.000000305 -0.000001801 -0.000002007 27 6 -0.000000159 0.000000924 -0.000000832 28 6 0.000000190 -0.000001040 -0.000001841 29 6 -0.000000208 0.000001610 -0.000000519 30 6 -0.000000066 0.000000642 -0.000001047 31 6 -0.000000355 0.000001292 -0.000000724 32 1 0.000000176 -0.000001353 -0.000002152 33 1 0.000000305 -0.000001471 0.000001603 34 1 0.000000464 -0.000002540 0.000001092 35 1 -0.000000425 0.000002169 -0.000002708 36 1 -0.000000372 0.000001737 -0.000003037 37 1 -0.000000219 0.000000703 -0.000004415 38 1 -0.000000271 0.000001783 0.000001914 39 1 -0.000000558 0.000003360 0.000000785 40 1 0.000000191 -0.000001150 -0.000000198 41 1 -0.000000701 0.000004196 0.000000937 42 1 0.000000603 -0.000002857 0.000003736 43 1 0.000000709 -0.000004352 -0.000002301 44 1 -0.000000133 0.000001593 0.000006537 45 1 0.000000473 -0.000003067 -0.000002602 46 1 -0.000000305 0.000001640 -0.000000453 47 1 0.000000252 -0.000001829 -0.000002135 48 1 -0.000000515 0.000002902 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006537 RMS 0.000001802 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 0.000000046 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= -1.05D-11 DEPred=-3.08D-12 R= 3.40D+00 Trust test= 3.40D+00 RLast= 3.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00299 0.00370 0.00501 0.00507 0.00570 Eigenvalues --- 0.00834 0.01016 0.01205 0.01509 0.01514 Eigenvalues --- 0.01725 0.01857 0.01925 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02214 0.02222 0.02231 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02481 Eigenvalues --- 0.02517 0.02622 0.02793 0.03691 0.03981 Eigenvalues --- 0.05022 0.05179 0.05317 0.05522 0.05622 Eigenvalues --- 0.05701 0.06007 0.06400 0.06540 0.06965 Eigenvalues --- 0.08197 0.08433 0.08443 0.09335 0.12304 Eigenvalues --- 0.14649 0.15151 0.15514 0.15903 0.15979 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16110 0.16183 0.16482 0.16741 Eigenvalues --- 0.17353 0.19614 0.21587 0.22109 0.22216 Eigenvalues --- 0.22878 0.23162 0.23281 0.24086 0.24096 Eigenvalues --- 0.24649 0.24865 0.24941 0.25023 0.25118 Eigenvalues --- 0.25684 0.25888 0.26406 0.27012 0.28018 Eigenvalues --- 0.28793 0.29573 0.30119 0.31628 0.31923 Eigenvalues --- 0.32724 0.33306 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34714 0.34886 0.35033 0.35249 Eigenvalues --- 0.35492 0.35497 0.35580 0.35618 0.35674 Eigenvalues --- 0.35760 0.35808 0.36067 0.36078 0.36598 Eigenvalues --- 0.37165 0.40725 0.41773 0.42350 0.42701 Eigenvalues --- 0.43002 0.43758 0.44347 0.46094 0.46662 Eigenvalues --- 0.46775 0.47001 0.47647 0.47886 0.48030 Eigenvalues --- 0.48435 0.49327 0.50079 0.50643 0.52277 Eigenvalues --- 0.52599 0.53745 0.55726 0.56581 0.61417 Eigenvalues --- 0.63954 0.67740 1.33712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-5.24902554D-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= 2.98670419D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004491 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 -0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.84880 0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63406 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 -0.00000 0.00000 -0.00000 -0.00000 1.87495 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 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 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91076 0.00000 0.00000 -0.00000 -0.00000 1.91076 A14 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 -0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 -0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 -0.00000 0.00000 -0.00000 -0.00000 1.91847 A33 1.90018 0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 0.00000 0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06015 0.00000 0.00000 -0.00000 -0.00000 2.06015 A44 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A45 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A46 2.07385 0.00000 0.00000 0.00000 0.00000 2.07385 A47 2.20548 -0.00000 0.00000 -0.00000 -0.00000 2.20548 A48 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 A49 2.11168 -0.00000 0.00000 0.00000 0.00000 2.11168 A50 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A51 2.06630 0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12003 -0.00000 0.00000 0.00000 0.00000 2.12003 A53 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A54 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21416 0.00000 0.00000 0.00000 0.00000 2.21416 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11087 -0.00000 0.00000 0.00000 0.00000 2.11087 A59 2.25126 0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08399 A62 2.13095 0.00000 0.00000 0.00000 0.00000 2.13095 A63 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07751 A66 2.00264 0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12366 -0.00000 0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 -0.00000 0.00000 0.00000 0.00000 2.15687 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A71 2.07408 0.00000 0.00000 0.00000 0.00000 2.07408 A72 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 0.00000 0.00000 -0.00000 -0.00000 2.07771 A74 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A75 2.08853 0.00000 0.00000 -0.00000 -0.00000 2.08853 A76 2.09904 -0.00000 0.00000 0.00000 0.00000 2.09904 A77 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A78 2.08828 0.00000 0.00000 -0.00000 -0.00000 2.08828 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A81 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14100 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13898 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 -2.84307 -0.00000 0.00000 -0.00001 -0.00001 -2.84309 D6 -0.75733 0.00000 0.00000 -0.00001 -0.00001 -0.75734 D7 1.35588 -0.00000 0.00000 -0.00001 -0.00001 1.35587 D8 3.03743 -0.00000 0.00000 0.00000 0.00000 3.03743 D9 0.00984 -0.00000 0.00000 -0.00000 -0.00000 0.00984 D10 -1.02798 0.00000 0.00000 0.00001 0.00001 -1.02797 D11 1.05834 0.00000 0.00000 0.00001 0.00001 1.05836 D12 3.12150 0.00000 0.00000 0.00001 0.00001 3.12151 D13 1.97330 0.00000 0.00000 0.00002 0.00002 1.97332 D14 -2.22356 0.00000 0.00000 0.00002 0.00002 -2.22354 D15 -0.16040 0.00000 0.00000 0.00002 0.00002 -0.16038 D16 -0.01601 -0.00000 0.00000 0.00000 0.00000 -0.01601 D17 3.13210 0.00000 0.00000 -0.00000 -0.00000 3.13210 D18 -3.02900 0.00000 0.00000 -0.00000 -0.00000 -3.02901 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 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D22 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12640 D24 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D25 3.13551 0.00000 0.00000 0.00000 0.00000 3.13551 D26 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D27 -3.13407 0.00000 0.00000 0.00000 0.00000 -3.13407 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 -0.92100 0.00000 0.00000 0.00002 0.00002 -0.92098 D31 1.25065 0.00000 0.00000 0.00002 0.00002 1.25066 D32 -2.98688 0.00000 0.00000 0.00002 0.00002 -2.98686 D33 -2.99180 0.00000 0.00000 0.00002 0.00002 -2.99179 D34 -0.82016 0.00000 0.00000 0.00002 0.00002 -0.82014 D35 1.22550 0.00000 0.00000 0.00002 0.00002 1.22552 D36 1.17502 0.00000 0.00000 0.00002 0.00002 1.17504 D37 -2.93652 0.00000 0.00000 0.00002 0.00002 -2.93650 D38 -0.89086 0.00000 0.00000 0.00002 0.00002 -0.89084 D39 1.23023 0.00000 0.00000 0.00001 0.00001 1.23023 D40 -0.85392 0.00000 0.00000 0.00001 0.00001 -0.85391 D41 -2.96111 0.00000 0.00000 0.00001 0.00001 -2.96110 D42 -2.99817 0.00000 0.00000 0.00001 0.00001 -2.99816 D43 1.20087 0.00000 0.00000 0.00001 0.00001 1.20088 D44 -0.90632 0.00000 0.00000 0.00001 0.00001 -0.90631 D45 -0.88798 0.00000 0.00000 0.00001 0.00001 -0.88797 D46 -2.97212 0.00000 0.00000 0.00001 0.00001 -2.97212 D47 1.20387 0.00000 0.00000 0.00001 0.00001 1.20388 D48 -3.07139 0.00000 0.00000 0.00001 0.00001 -3.07138 D49 0.06379 0.00000 0.00000 0.00001 0.00001 0.06380 D50 1.14894 0.00000 0.00000 0.00001 0.00001 1.14895 D51 -1.99907 0.00000 0.00000 0.00001 0.00001 -1.99906 D52 -0.96975 0.00000 0.00000 0.00001 0.00001 -0.96974 D53 2.16542 0.00000 0.00000 0.00001 0.00001 2.16544 D54 1.11856 0.00000 0.00000 0.00001 0.00001 1.11856 D55 -0.98381 0.00000 0.00000 0.00001 0.00001 -0.98380 D56 -3.07151 0.00000 0.00000 0.00001 0.00001 -3.07151 D57 -1.07249 -0.00000 0.00000 0.00000 0.00000 -1.07249 D58 3.10833 -0.00000 0.00000 0.00000 0.00000 3.10833 D59 1.02062 -0.00000 0.00000 0.00000 0.00000 1.02063 D60 -3.12413 0.00000 0.00000 0.00000 0.00000 -3.12412 D61 1.05669 0.00000 0.00000 0.00000 0.00000 1.05670 D62 -1.03101 0.00000 0.00000 0.00000 0.00000 -1.03101 D63 1.93004 0.00000 0.00000 0.00002 0.00002 1.93006 D64 -1.22218 0.00000 0.00000 0.00002 0.00002 -1.22215 D65 -2.17096 0.00000 0.00000 0.00003 0.00003 -2.17093 D66 0.96001 0.00000 0.00000 0.00003 0.00003 0.96003 D67 -0.10471 0.00000 0.00000 0.00002 0.00002 -0.10469 D68 3.02626 0.00000 0.00000 0.00002 0.00002 3.02628 D69 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D70 3.13091 -0.00000 0.00000 -0.00000 -0.00000 3.13090 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 -3.13281 0.00000 0.00000 -0.00000 -0.00000 -3.13281 D74 0.01622 0.00000 0.00000 -0.00000 -0.00000 0.01621 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D76 -3.13139 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 0.00289 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13717 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 -0.00675 -0.00000 0.00000 0.00000 0.00000 -0.00675 D85 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D86 -3.12333 0.00000 0.00000 0.00000 0.00000 -3.12333 D87 3.13044 -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 0.00000 0.00002 0.00002 -2.92629 D90 0.21691 0.00000 0.00000 0.00002 0.00002 0.21693 D91 0.22996 0.00000 0.00000 0.00002 0.00002 0.22999 D92 -2.91000 0.00000 0.00000 0.00003 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 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13064 0.00000 0.00000 0.00000 0.00000 -3.13064 D102 0.02405 0.00000 0.00000 0.00000 0.00000 0.02406 D103 0.00933 0.00000 0.00000 0.00000 0.00000 0.00933 D104 -3.11916 -0.00000 0.00000 0.00000 0.00000 -3.11916 D105 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13280 D106 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D107 -0.00719 -0.00000 0.00000 -0.00000 -0.00000 -0.00720 D108 3.13695 0.00000 0.00000 -0.00000 -0.00000 3.13695 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 3.12347 0.00000 0.00000 -0.00000 -0.00000 3.12347 D112 -0.01142 0.00000 0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 0.00000 0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 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 0.000045 0.000004 NO Predicted change in Energy=-2.373078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763091 -1.701517 2.596190 2 9 0 -3.549676 -0.999343 1.766665 3 9 0 -6.991900 -0.956854 -1.398792 4 8 0 -0.814841 0.236275 -1.265816 5 7 0 -2.119001 2.019096 0.700526 6 7 0 1.555724 -1.052747 0.249910 7 7 0 -1.848837 2.725674 -0.421799 8 7 0 -3.658562 3.572143 0.623432 9 7 0 8.632974 0.990763 -1.670288 10 6 0 -1.514111 -0.222457 -0.134696 11 6 0 -0.878737 -1.580961 0.288751 12 6 0 -1.367000 0.817486 1.003841 13 6 0 -2.998755 -0.433062 -0.467697 14 6 0 -0.818916 -2.561947 -0.886639 15 6 0 0.489452 -1.408526 0.897802 16 6 0 -3.943042 -0.805862 0.487429 17 6 0 -3.470919 -0.247783 -1.767054 18 6 0 2.658953 -0.984326 1.074904 19 6 0 -5.286152 -0.988149 0.208318 20 6 0 -4.810092 -0.420077 -2.100246 21 6 0 -3.203545 2.529781 1.300438 22 6 0 2.417494 -1.300501 2.383281 23 6 0 -5.695431 -0.787354 -1.100530 24 6 0 3.953986 -0.573953 0.498529 25 6 0 -2.799158 3.644516 -0.422122 26 6 0 5.152187 -0.726545 1.207405 27 6 0 3.990369 -0.016892 -0.785657 28 6 0 6.357590 -0.323743 0.655659 29 6 0 5.190380 0.387412 -1.348963 30 6 0 6.379611 0.236365 -0.627119 31 6 0 7.625789 0.653297 -1.204163 32 1 0 -1.530276 -1.997728 1.061583 33 1 0 -0.312824 1.081537 1.107188 34 1 0 -1.734925 0.429397 1.952488 35 1 0 -0.160218 -2.178942 -1.666832 36 1 0 -1.815042 -2.714695 -1.308653 37 1 0 -0.436406 -3.527181 -0.546769 38 1 0 -1.012612 1.183101 -1.366294 39 1 0 -2.758088 0.032821 -2.532543 40 1 0 -5.983064 -1.274393 0.985527 41 1 0 -5.164014 -0.273815 -3.113402 42 1 0 -3.612836 2.120700 2.212708 43 1 0 3.102398 -1.307326 3.218152 44 1 0 -2.866843 4.390459 -1.200757 45 1 0 5.152727 -1.174267 2.194913 46 1 0 3.064061 0.097228 -1.335948 47 1 0 7.280619 -0.446678 1.210528 48 1 0 5.210015 0.820390 -2.342615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447597 0.000000 3 F 8.755243 4.676626 0.000000 4 O 4.599999 4.266382 6.292638 0.000000 5 N 5.073752 3.506346 6.083466 2.957328 0.000000 6 N 2.560116 5.326209 8.705704 3.094928 4.810705 7 N 5.960741 4.643057 6.400517 2.824645 1.353460 8 N 7.159209 4.713526 5.975981 4.773261 2.188183 9 N 9.348062 12.813670 15.748130 9.486520 11.058174 10 C 3.851104 2.891756 5.669519 1.406714 2.467397 11 C 2.834503 3.107478 6.372446 2.392302 3.829912 12 C 3.663091 2.940551 6.368706 2.407079 1.449612 13 C 5.014764 2.369928 4.133582 2.419604 2.855135 14 C 3.920865 4.115678 6.398778 2.823799 5.019490 15 C 1.745062 4.151735 7.838940 3.014597 4.311791 16 C 5.234191 1.352264 3.588337 3.734375 3.369410 17 C 6.251246 3.613616 3.610499 2.745961 3.613223 18 C 2.534356 6.247066 9.962875 4.363036 5.655931 19 C 6.542490 2.333222 2.343790 4.864659 4.395070 20 C 7.399930 4.108188 2.353817 4.133897 4.586487 21 C 5.942815 3.576575 5.813268 4.189479 1.340496 22 C 1.715573 6.006498 10.146864 5.111318 5.867809 23 C 7.497596 3.587481 1.341089 4.989519 4.889869 24 C 3.981632 7.621947 11.115703 5.148892 6.606503 25 C 7.097879 5.188401 6.301236 4.033044 2.089245 26 C 4.705683 8.724082 12.422727 6.530640 7.788816 27 C 4.968920 8.020713 11.039460 4.835772 6.608963 28 C 6.079666 9.992231 13.521482 7.446439 8.794516 29 C 6.287188 9.381834 12.256324 6.007698 7.764654 30 C 6.759467 10.288242 13.446804 7.222747 8.784485 31 C 8.190510 11.681098 14.707389 8.451151 10.022684 32 H 2.775300 2.360485 6.079983 3.304451 4.075762 33 H 3.334682 3.904124 7.419234 2.568586 2.075252 34 H 3.345927 2.317142 6.386591 3.352810 2.059628 35 H 4.387914 4.966768 6.945302 2.534288 5.202379 36 H 4.787599 3.925426 5.467905 3.116161 5.151503 37 H 3.827536 4.629729 7.092744 3.850175 5.928581 38 H 5.213004 4.584232 6.350775 0.972465 2.488922 39 H 6.458368 4.491677 4.493330 2.328561 3.847916 40 H 6.948905 2.570449 2.608363 5.836197 5.085202 41 H 8.352744 5.191101 2.597613 4.752796 5.392179 42 H 5.822811 3.152398 5.825147 4.845612 2.128041 43 H 2.452464 6.815552 11.105577 6.150889 6.683303 44 H 8.043966 6.190462 6.756409 4.633810 3.130097 45 H 4.439360 8.714689 12.667041 7.041174 8.081385 46 H 4.898127 7.387164 10.111250 3.882027 5.891090 47 H 6.780328 10.858638 14.518045 8.493243 9.731033 48 H 7.108230 9.845293 12.366734 6.148136 8.025714 6 7 8 9 10 6 N 0.000000 7 N 5.130174 0.000000 8 N 6.979821 2.254800 0.000000 9 N 7.612527 10.697523 12.767401 0.000000 10 C 3.203309 2.980930 4.424072 10.334084 0.000000 11 C 2.491409 4.471362 5.864633 10.046107 1.558378 12 C 3.550845 2.430185 3.603346 10.352800 1.548996 13 C 4.652122 3.361849 4.203282 11.780094 1.536037 14 C 3.034525 5.407009 6.926108 10.127886 2.553807 15 C 1.297412 4.929559 6.487554 8.869534 2.546974 16 C 5.509427 4.205251 4.389346 12.885643 2.574316 17 C 5.475696 3.644490 4.510152 12.167481 2.548398 18 C 1.379279 6.026971 7.802322 6.864837 4.411127 19 C 6.842308 5.099477 4.859798 14.184052 3.864226 20 C 6.815212 4.634864 4.968125 13.523734 3.842647 21 C 6.048864 2.199934 1.323592 12.300284 3.533923 22 C 2.314152 6.502317 7.984872 7.766177 4.791649 23 C 7.380608 5.253411 5.111370 14.449551 4.328439 24 C 2.458194 6.738493 8.669291 5.389344 5.515851 25 C 6.440567 1.321886 1.355359 11.802286 4.085026 26 C 3.736007 7.974111 9.820847 4.831785 6.818715 27 C 2.841284 6.461453 8.565795 4.832362 5.546648 28 C 4.873807 8.820731 10.747198 3.509320 7.911927 29 C 4.223882 7.475137 9.609195 3.509806 6.840803 30 C 5.069603 8.599196 10.651582 2.595181 7.922364 31 C 6.470750 9.730127 11.798150 1.159990 9.243835 32 H 3.327941 4.961091 5.978715 10.940103 2.140778 33 H 2.963370 2.720354 4.198941 9.367492 2.164663 34 H 3.990476 3.305012 3.917093 10.996953 2.197729 35 H 2.808322 5.334491 7.110464 9.347046 2.829894 36 H 4.068569 5.512283 6.830509 11.091539 2.771279 37 H 3.275073 6.411612 7.883658 10.194497 3.500351 38 H 3.769281 1.992705 4.082595 9.652292 1.934923 39 H 5.246853 3.540259 4.826783 11.463744 2.713358 40 H 7.577835 5.922240 5.387331 15.027071 4.725781 41 H 7.554699 5.218434 5.569714 13.929775 4.711381 42 H 6.374743 3.227741 2.152807 12.896289 3.924963 43 H 3.356705 7.350446 8.732260 7.730804 5.807813 44 H 7.161845 2.101101 2.150378 12.001008 4.923958 45 H 4.090994 8.430813 10.130980 5.633760 7.125991 46 H 2.472341 5.646323 7.817152 5.650043 4.743929 47 H 5.836483 9.801799 11.668817 3.492019 8.899842 48 H 4.856302 7.559566 9.747884 3.492521 7.153762 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526729 2.528224 0.000000 14 C 1.532140 3.910867 3.075608 0.000000 15 C 1.507521 2.900480 3.870879 2.495283 0.000000 16 C 3.167051 3.088354 1.393887 3.838237 4.492061 17 C 3.566946 3.638562 1.394847 3.628169 4.912568 18 C 3.672773 4.411335 5.890090 4.293263 2.217667 19 C 4.447831 4.387816 2.448940 4.861273 5.831785 20 C 4.744524 4.798104 2.438510 4.689344 6.168508 21 C 4.829746 2.528403 3.456397 6.032865 5.413927 22 C 3.915463 4.550947 6.181931 4.770531 2.436321 23 C 5.075476 5.073382 2.792502 5.193779 6.529316 24 C 4.940981 5.523073 7.020972 5.352700 3.585935 25 C 5.612394 3.475133 4.082715 6.531258 6.171741 26 C 6.160033 6.702631 8.326460 6.588459 4.722504 27 C 5.225788 5.709632 7.008719 5.442125 4.126391 28 C 7.353887 7.816196 9.424174 7.674013 5.972472 29 C 6.587168 6.979963 8.277181 6.710000 5.511086 30 C 7.538244 7.937740 9.403579 7.727658 6.302779 31 C 8.918951 9.261344 10.705302 9.041662 7.719889 32 H 1.093373 2.820535 2.635015 2.149406 2.110280 33 H 2.842357 1.091646 3.462441 4.184071 2.624481 34 H 2.746383 1.088996 2.863284 4.224673 3.072162 35 H 2.167523 4.191348 3.541654 1.090540 2.755533 36 H 2.171110 4.245548 2.704484 1.092564 3.447494 37 H 2.163683 4.706010 4.018141 1.092475 2.726298 38 H 3.224459 2.424212 2.713710 3.780605 3.754845 39 H 3.754457 3.880314 2.130389 3.633485 4.938751 40 H 5.160778 5.067972 3.424295 5.641917 6.474500 41 H 5.625555 5.706132 3.422494 5.392022 7.024173 42 H 4.987905 2.864176 3.752781 6.272091 5.568948 43 H 4.950324 5.421579 7.181496 5.813784 3.495962 44 H 6.467539 4.458242 4.880690 7.254559 7.021175 45 H 6.338565 6.920446 8.607295 6.861642 4.845978 46 H 4.582753 5.062379 6.147585 4.727642 3.726331 47 H 8.289233 8.741976 10.415477 8.629887 6.866069 48 H 7.054324 7.379425 8.512953 7.064565 6.144273 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630484 6.796658 0.000000 19 C 1.383863 2.783039 7.992227 0.000000 20 C 2.756206 1.390714 8.135514 2.424625 0.000000 21 C 3.512030 4.146789 6.838764 4.231526 4.779886 22 C 6.655474 7.280584 1.367523 8.010880 8.550740 23 C 2.364916 2.384082 8.635222 1.385969 1.384973 24 C 7.900440 7.769715 1.475712 9.253969 9.142558 25 C 4.684188 4.172541 7.311514 5.295676 4.835377 26 C 9.124025 9.134253 2.510024 10.489306 10.501499 27 C 8.073551 7.529095 2.484006 9.380041 8.907234 28 C 10.313280 10.122988 3.780483 11.671259 11.503104 29 C 9.392318 8.694617 3.763632 10.680591 10.061108 30 C 10.434827 9.928081 4.269692 11.759568 11.305330 31 C 11.782550 11.147454 5.704860 13.092276 12.514242 32 H 2.751661 3.850921 4.310081 3.981698 4.821135 33 H 4.138219 4.472351 3.619432 5.461279 5.724325 34 H 2.923704 4.160198 4.698397 4.202711 5.157801 35 H 4.564641 3.834079 4.109982 5.586535 4.990269 36 H 3.376083 3.006279 5.356506 4.163024 3.855155 37 H 4.557591 4.631611 4.321711 5.526019 5.585385 38 H 3.997459 2.872509 4.913001 5.045480 4.186851 39 H 3.350781 1.082977 6.587305 3.865981 2.145395 40 H 2.151584 3.865424 8.647346 1.082440 3.409944 41 H 3.839248 2.163307 8.901997 3.399854 1.083114 42 H 3.413266 4.633396 7.090213 4.059866 5.146896 43 H 7.572750 8.317656 2.212348 8.917890 9.574971 44 H 5.568656 4.711570 8.037498 6.063660 5.265601 45 H 9.261978 9.535346 2.740329 10.627860 10.875429 46 H 7.296558 6.558265 2.673215 8.560891 7.928054 47 H 11.252664 11.158007 4.654810 12.618295 12.535838 48 H 9.717628 8.765322 4.630805 10.952059 10.099507 21 22 23 24 25 21 C 0.000000 22 C 6.887648 0.000000 23 C 4.793488 8.844197 0.000000 24 C 7.842607 2.537907 9.783342 0.000000 25 C 2.091263 7.716018 5.337613 8.015487 0.000000 26 C 8.968309 3.031610 11.090585 1.400527 9.218754 27 C 7.911368 3.763477 9.721496 1.400276 7.722418 28 C 9.998682 4.411699 12.189112 2.421695 10.037665 29 C 9.059087 4.946473 10.951835 2.422007 8.677584 30 C 10.040524 5.207959 12.127604 2.794164 9.793228 31 C 11.272476 6.619171 13.399296 4.229355 10.873753 32 H 4.832723 4.221125 4.846469 5.693970 5.970457 33 H 3.238986 3.841504 6.110584 4.617010 3.884522 34 H 2.644547 4.518928 5.146554 5.956880 4.136225 35 H 6.343390 4.880540 5.735486 4.918480 6.513522 36 H 6.019953 5.791777 4.337670 6.413296 6.495690 37 H 6.910573 4.657042 5.955725 5.393491 7.551912 38 H 3.704753 5.656255 5.087447 5.588551 3.184615 39 H 4.596192 7.261523 3.369174 7.389689 4.183288 40 H 4.721931 8.516089 2.161383 9.973603 6.026143 41 H 5.584404 9.420555 2.144243 9.811934 5.309317 42 H 1.080325 6.935314 4.875605 8.213182 3.150622 43 H 7.626660 1.079884 9.814438 2.942684 8.520604 44 H 3.135517 8.553162 5.900907 8.605619 1.080409 45 H 9.184081 2.744616 11.344258 2.162192 9.659297 46 H 7.221546 4.025464 8.807191 2.146568 6.913441 47 H 10.898858 5.074875 13.184648 3.404355 11.000242 48 H 9.326406 5.884764 11.093078 3.404981 8.706942 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719991 3.720293 2.453951 2.454156 1.435191 32 H 6.803857 6.149270 8.073749 7.527738 8.391019 33 H 5.757216 4.827719 6.831772 6.066279 6.964971 34 H 7.023081 6.362044 8.230297 7.672105 8.516885 35 H 6.212273 4.762174 7.163626 5.942736 7.048693 36 H 7.669783 6.422964 8.738826 7.661634 8.736452 37 H 6.492539 5.654691 7.606985 6.901324 7.786451 38 H 6.948051 5.177542 7.789656 6.253841 7.489169 39 H 8.782727 6.971065 9.663713 8.043925 9.336467 40 H 11.150927 10.207241 12.381611 11.535046 12.558613 41 H 11.193674 9.449187 12.122527 10.524445 11.819355 42 H 9.270548 8.447971 10.383116 9.653310 10.557667 43 H 2.929512 4.299325 4.257943 5.300033 5.282917 44 H 9.812636 8.162010 10.524265 8.998066 10.152954 45 H 1.084263 3.402115 2.131757 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797707 0.000000 33 H 8.279330 3.311516 0.000000 34 H 9.881172 2.593555 1.778255 0.000000 35 H 8.298045 3.058455 4.283596 4.731027 0.000000 36 H 10.024150 2.492620 4.743873 4.530649 1.775885 37 H 9.105359 2.474384 4.898074 4.856640 1.774421 38 H 8.656151 4.034877 2.572573 3.479098 3.481412 39 H 10.486872 4.306784 4.508521 4.617319 3.519983 40 H 13.918032 4.511798 6.141403 4.678097 6.462101 41 H 12.964713 5.797105 6.571484 6.157629 5.546174 42 H 11.837862 4.756426 3.632095 2.540623 6.742278 43 H 6.622838 5.156463 4.671892 5.293185 5.938640 44 H 11.138300 6.907497 4.774787 5.187890 7.120398 45 H 4.583639 6.828253 6.011991 7.076034 6.644533 46 H 4.597385 5.589715 4.282654 5.827042 3.960607 47 H 2.675784 8.947615 7.746386 9.088347 8.163700 48 H 2.675810 8.059893 6.516985 8.175145 6.188059 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979954 4.815640 0.000000 39 H 3.152156 4.691175 2.393734 0.000000 40 H 4.970930 6.179677 6.022933 4.948343 0.000000 41 H 4.520025 6.286674 4.733828 2.493973 4.298048 42 H 6.246046 7.042938 4.522113 5.254259 4.318635 43 H 6.830364 5.623657 6.644748 8.319361 9.355818 44 H 7.183394 8.308053 3.708466 4.557904 6.825043 45 H 7.949698 6.655180 7.500052 9.294454 11.201717 46 H 5.631456 5.100236 4.218922 5.944190 9.440395 47 H 9.706762 8.492943 8.835942 10.724558 13.291389 48 H 7.932044 7.349048 6.309188 8.009182 11.863796 41 42 43 44 45 41 H 0.000000 42 H 6.042127 0.000000 43 H 10.463760 7.606356 0.000000 44 H 5.539915 4.166540 9.360734 0.000000 45 H 11.637188 9.364412 2.295337 10.334904 0.000000 46 H 8.426044 7.827410 4.765928 7.322959 4.294904 47 H 13.175551 11.236688 4.714743 11.497095 2.454858 48 H 10.460013 10.014214 6.315960 8.904206 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833752 0.0627202 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9432537978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9011365041 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.11D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2831 855. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 86. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1629 979. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000597 -0.000003523 -0.000002293 2 9 0.000000405 -0.000002273 -0.000000392 3 9 -0.000000417 0.000001986 0.000000422 4 8 -0.000000282 0.000001789 0.000000567 5 7 0.000000295 -0.000000828 0.000003500 6 7 -0.000000230 -0.000000589 -0.000001534 7 7 -0.000000030 0.000000608 0.000004312 8 7 0.000000046 -0.000000527 0.000005562 9 7 -0.000000716 0.000001775 -0.000000397 10 6 -0.000000140 0.000000252 0.000000203 11 6 0.000000068 -0.000000610 -0.000001727 12 6 0.000000080 -0.000001236 0.000001413 13 6 -0.000000157 0.000000680 0.000000313 14 6 -0.000000299 0.000001162 -0.000002937 15 6 0.000000468 -0.000001035 -0.000002077 16 6 0.000000220 -0.000000518 -0.000000245 17 6 -0.000000380 0.000002404 0.000000596 18 6 0.000000234 -0.000001487 -0.000001859 19 6 -0.000000061 -0.000000189 -0.000000074 20 6 -0.000000448 0.000002884 0.000000619 21 6 0.000000547 -0.000002174 0.000004159 22 6 0.000000471 -0.000003183 -0.000001992 23 6 -0.000000193 0.000001538 0.000000582 24 6 0.000000065 -0.000000747 -0.000001573 25 6 0.000000152 0.000000672 0.000005321 26 6 0.000000291 -0.000001809 -0.000001929 27 6 -0.000000232 0.000000872 -0.000000742 28 6 0.000000200 -0.000001058 -0.000001702 29 6 -0.000000303 0.000001586 -0.000000631 30 6 -0.000000106 0.000000602 -0.000001027 31 6 0.000000206 0.000001507 -0.000000953 32 1 0.000000212 -0.000001362 -0.000002151 33 1 0.000000225 -0.000001516 0.000001560 34 1 0.000000520 -0.000002510 0.000001060 35 1 -0.000000428 0.000002162 -0.000002723 36 1 -0.000000363 0.000001739 -0.000003029 37 1 -0.000000211 0.000000694 -0.000004418 38 1 -0.000000204 0.000001716 0.000001912 39 1 -0.000000616 0.000003393 0.000000824 40 1 0.000000210 -0.000001185 -0.000000196 41 1 -0.000000727 0.000004220 0.000000921 42 1 0.000000549 -0.000002855 0.000003727 43 1 0.000000702 -0.000004346 -0.000002306 44 1 -0.000000136 0.000001687 0.000006530 45 1 0.000000469 -0.000003022 -0.000002617 46 1 -0.000000300 0.000001608 -0.000000463 47 1 0.000000252 -0.000001807 -0.000002114 48 1 -0.000000507 0.000002851 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006530 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000089 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= 2.68D-11 DEPred=-2.37D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00299 0.00370 0.00501 0.00507 0.00570 Eigenvalues --- 0.00834 0.01016 0.01205 0.01509 0.01514 Eigenvalues --- 0.01725 0.01857 0.01925 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02214 0.02222 0.02231 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02481 Eigenvalues --- 0.02517 0.02622 0.02793 0.03691 0.03981 Eigenvalues --- 0.05022 0.05179 0.05317 0.05522 0.05622 Eigenvalues --- 0.05701 0.06007 0.06400 0.06540 0.06965 Eigenvalues --- 0.08197 0.08433 0.08443 0.09335 0.12304 Eigenvalues --- 0.14649 0.15151 0.15514 0.15903 0.15979 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16110 0.16183 0.16482 0.16741 Eigenvalues --- 0.17353 0.19614 0.21587 0.22109 0.22216 Eigenvalues --- 0.22878 0.23162 0.23281 0.24086 0.24096 Eigenvalues --- 0.24649 0.24865 0.24941 0.25023 0.25118 Eigenvalues --- 0.25684 0.25888 0.26406 0.27012 0.28018 Eigenvalues --- 0.28793 0.29573 0.30119 0.31628 0.31923 Eigenvalues --- 0.32724 0.33306 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34714 0.34886 0.35033 0.35249 Eigenvalues --- 0.35492 0.35497 0.35580 0.35618 0.35674 Eigenvalues --- 0.35760 0.35808 0.36067 0.36078 0.36598 Eigenvalues --- 0.37165 0.40725 0.41773 0.42350 0.42701 Eigenvalues --- 0.43002 0.43758 0.44347 0.46094 0.46662 Eigenvalues --- 0.46775 0.47001 0.47647 0.47886 0.48030 Eigenvalues --- 0.48435 0.49327 0.50079 0.50643 0.52277 Eigenvalues --- 0.52599 0.53745 0.55726 0.56581 0.61417 Eigenvalues --- 0.63954 0.67740 1.33712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.58537127D-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: 0.35420 0.64580 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002720 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 0.00000 2.53429 R5 2.65830 0.00000 -0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 -0.00000 0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 -0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 -0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 -0.00000 0.00000 2.64436 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 -0.00000 0.00000 2.71212 A1 1.56198 0.00000 -0.00000 0.00000 -0.00000 1.56198 A2 1.87495 0.00000 0.00000 -0.00000 0.00000 1.87496 A3 2.09751 0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 -0.00000 0.00000 1.91104 A5 2.26772 -0.00000 0.00000 -0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 -0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 -0.00000 0.00000 1.79218 A8 1.79123 -0.00000 -0.00000 0.00000 -0.00000 1.79123 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 1.92928 -0.00000 0.00000 -0.00000 0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91076 0.00000 0.00000 0.00000 0.00000 1.91076 A14 1.92111 -0.00000 -0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 -0.00000 -0.00000 -0.00000 1.96070 A17 1.85604 -0.00000 0.00000 -0.00000 0.00000 1.85604 A18 1.92595 -0.00000 -0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 -0.00000 0.00000 1.87429 A21 1.93205 0.00000 0.00000 -0.00000 0.00000 1.93205 A22 1.89680 -0.00000 -0.00000 0.00000 -0.00000 1.89680 A23 1.87802 -0.00000 0.00000 -0.00000 0.00000 1.87802 A24 1.90042 0.00000 0.00000 -0.00000 0.00000 1.90042 A25 1.94867 -0.00000 -0.00000 0.00000 0.00000 1.94867 A26 1.90709 0.00000 -0.00000 0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 -0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 -0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 0.00000 0.00000 -0.00000 0.00000 1.92576 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 -0.00000 -0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 -0.00000 0.00000 -0.00000 1.89799 A35 1.89217 0.00000 -0.00000 0.00000 -0.00000 1.89217 A36 1.98579 0.00000 -0.00000 0.00000 -0.00000 1.98579 A37 2.11334 0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 -0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A44 2.09044 -0.00000 -0.00000 0.00000 -0.00000 2.09044 A45 2.00376 -0.00000 -0.00000 0.00000 -0.00000 2.00376 A46 2.07385 -0.00000 -0.00000 0.00000 -0.00000 2.07385 A47 2.20548 0.00000 0.00000 -0.00000 0.00000 2.20548 A48 2.04653 -0.00000 -0.00000 0.00000 -0.00000 2.04653 A49 2.11168 0.00000 -0.00000 0.00000 -0.00000 2.11168 A50 2.12498 0.00000 0.00000 -0.00000 0.00000 2.12498 A51 2.06630 -0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12003 0.00000 -0.00000 -0.00000 -0.00000 2.12003 A53 2.09686 -0.00000 -0.00000 0.00000 -0.00000 2.09686 A54 1.92756 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -3.13858 D115 3.14001 0.00000 0.00000 -0.00000 0.00000 3.14001 D116 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00044 D117 -0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 -0.00000 0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 -0.00000 0.00000 -0.00000 -0.00165 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 0.000027 0.000004 NO Predicted change in Energy=-4.422031D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763094 -1.701485 2.596198 2 9 0 -3.549683 -0.999377 1.766653 3 9 0 -6.991890 -0.956862 -1.398822 4 8 0 -0.814837 0.236293 -1.265796 5 7 0 -2.119018 2.019096 0.700547 6 7 0 1.555728 -1.052744 0.249912 7 7 0 -1.848837 2.725687 -0.421766 8 7 0 -3.658589 3.572132 0.623438 9 7 0 8.632983 0.990717 -1.670318 10 6 0 -1.514113 -0.222450 -0.134685 11 6 0 -0.878734 -1.580954 0.288758 12 6 0 -1.367017 0.817485 1.003861 13 6 0 -2.998753 -0.433060 -0.467697 14 6 0 -0.818910 -2.561937 -0.886634 15 6 0 0.489456 -1.408514 0.897807 16 6 0 -3.943043 -0.805880 0.487417 17 6 0 -3.470912 -0.247764 -1.767055 18 6 0 2.658957 -0.984314 1.074906 19 6 0 -5.286151 -0.988171 0.208296 20 6 0 -4.810082 -0.420060 -2.100256 21 6 0 -3.203578 2.529765 1.300442 22 6 0 2.417496 -1.300473 2.383286 23 6 0 -5.695425 -0.787358 -1.100551 24 6 0 3.953991 -0.573951 0.498525 25 6 0 -2.799165 3.644522 -0.422099 26 6 0 5.152190 -0.726520 1.207410 27 6 0 3.990377 -0.016924 -0.785676 28 6 0 6.357594 -0.323730 0.655657 29 6 0 5.190389 0.387368 -1.348988 30 6 0 6.379618 0.236343 -0.627136 31 6 0 7.625798 0.653262 -1.204187 32 1 0 -1.530270 -1.997724 1.061590 33 1 0 -0.312842 1.081540 1.107220 34 1 0 -1.734949 0.429389 1.952502 35 1 0 -0.160217 -2.178925 -1.666829 36 1 0 -1.815037 -2.714689 -1.308646 37 1 0 -0.436393 -3.527169 -0.546768 38 1 0 -1.012605 1.183120 -1.366265 39 1 0 -2.758079 0.032857 -2.532535 40 1 0 -5.983065 -1.274431 0.985498 41 1 0 -5.164000 -0.273785 -3.113411 42 1 0 -3.612884 2.120672 2.212699 43 1 0 3.102400 -1.307289 3.218158 44 1 0 -2.866840 4.390473 -1.200726 45 1 0 5.152727 -1.174215 2.194930 46 1 0 3.064071 0.097178 -1.335973 47 1 0 7.280621 -0.446647 1.210534 48 1 0 5.210027 0.820318 -2.342652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447600 0.000000 3 F 8.755251 4.676626 0.000000 4 O 4.599984 4.266382 6.292639 0.000000 5 N 5.073735 3.506360 6.083466 2.957326 0.000000 6 N 2.560116 5.326216 8.705704 3.094925 4.810720 7 N 5.960717 4.643076 6.400531 2.824646 1.353460 8 N 7.159197 4.713544 5.975970 4.773254 2.188183 9 N 9.348063 12.813688 15.748125 9.486522 11.058214 10 C 3.851096 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107471 6.372448 2.392302 3.829913 12 C 3.663076 2.940557 6.368704 2.407079 1.449612 13 C 5.014763 2.369928 4.133582 2.419605 2.855135 14 C 3.920872 4.115659 6.398772 2.823804 5.019490 15 C 1.745062 4.151738 7.838943 3.014589 4.311793 16 C 5.234195 1.352264 3.588337 3.734375 3.369418 17 C 6.251247 3.613616 3.610499 2.745962 3.613216 18 C 2.534356 6.247075 9.962877 4.363027 5.655940 19 C 6.542497 2.333222 2.343790 4.864660 4.395077 20 C 7.399934 4.108187 2.353817 4.133898 4.586481 21 C 5.942807 3.576588 5.813252 4.189472 1.340496 22 C 1.715573 6.006507 10.146870 5.111304 5.867803 23 C 7.497602 3.587481 1.341089 4.989520 4.889869 24 C 3.981632 7.621959 11.115703 5.148887 6.606523 25 C 7.097859 5.188421 6.301244 4.033040 2.089245 26 C 4.705683 8.724093 12.422728 6.530632 7.788824 27 C 4.968921 8.020730 11.039458 4.835775 6.609005 28 C 6.079666 9.992244 13.521481 7.446433 8.794532 29 C 6.287189 9.381852 12.256320 6.007702 7.764700 30 C 6.759468 10.288258 13.446802 7.222747 8.784519 31 C 8.190511 11.681116 14.707385 8.451152 10.022722 32 H 2.775301 2.360475 6.079993 3.304452 4.075760 33 H 3.334655 3.904127 7.419232 2.568588 2.075251 34 H 3.345922 2.317147 6.386587 3.352810 2.059628 35 H 4.387921 4.966750 6.945287 2.534292 5.202379 36 H 4.787604 3.925399 5.467897 3.116173 5.151503 37 H 3.827549 4.629711 7.092743 3.850178 5.928581 38 H 5.212982 4.584238 6.350782 0.972465 2.488919 39 H 6.458367 4.491677 4.493329 2.328563 3.847904 40 H 6.948913 2.570449 2.608363 5.836197 5.085212 41 H 8.352748 5.191101 2.597613 4.752797 5.392169 42 H 5.822812 3.152404 5.825116 4.845604 2.128041 43 H 2.452464 6.815562 11.105584 6.150872 6.683293 44 H 8.043943 6.190485 6.756425 4.633807 3.130097 45 H 4.439359 8.714696 12.667045 7.041163 8.081380 46 H 4.898128 7.387183 10.111246 3.882036 5.891145 47 H 6.780328 10.858649 14.518045 8.493236 9.731043 48 H 7.108231 9.845314 12.366728 6.148145 8.025773 6 7 8 9 10 6 N 0.000000 7 N 5.130180 0.000000 8 N 6.979835 2.254800 0.000000 9 N 7.612527 10.697549 12.767450 0.000000 10 C 3.203315 2.980934 4.424068 10.334095 0.000000 11 C 2.491409 4.471364 5.864631 10.046106 1.558378 12 C 3.550863 2.430184 3.603346 10.352837 1.548996 13 C 4.652125 3.361860 4.203275 11.780099 1.536037 14 C 3.034519 5.407015 6.926102 10.127873 2.553808 15 C 1.297412 4.929554 6.487556 8.869533 2.546974 16 C 5.509431 4.205268 4.389351 12.885652 2.574316 17 C 5.475697 3.644494 4.510131 12.167476 2.548398 18 C 1.379280 6.026967 7.802333 6.864837 4.411129 19 C 6.842310 5.099495 4.859801 14.184058 3.864225 20 C 6.815212 4.634871 4.968103 13.523726 3.842647 21 C 6.048882 2.199934 1.323592 12.300336 3.533917 22 C 2.314152 6.502298 7.984870 7.766179 4.791645 23 C 7.380609 5.253425 5.111359 14.449549 4.328439 24 C 2.458194 6.738498 8.669313 5.389345 5.515856 25 C 6.440574 1.321886 1.355359 11.802319 4.085026 26 C 3.736009 7.974103 9.820858 4.831785 6.818717 27 C 2.841282 6.461483 8.565840 4.832362 5.546661 28 C 4.873808 8.820730 10.747218 3.509321 7.911932 29 C 4.223881 7.475171 9.609246 3.509806 6.840816 30 C 5.069603 8.599214 10.651621 2.595181 7.922373 31 C 6.470750 9.730150 11.798195 1.159990 9.243845 32 H 3.327941 4.961093 5.978713 10.940101 2.140779 33 H 2.963393 2.720348 4.198942 9.367537 2.164663 34 H 3.990500 3.305011 3.917095 10.996997 2.197729 35 H 2.808318 5.334495 7.110456 9.347033 2.829893 36 H 4.068565 5.512295 6.830502 11.091527 2.771281 37 H 3.275061 6.411616 7.883654 10.194472 3.500351 38 H 3.769278 1.992705 4.082588 9.652298 1.934923 39 H 5.246853 3.540255 4.826754 11.463735 2.713359 40 H 7.577838 5.922261 5.387342 15.027080 4.725781 41 H 7.554697 5.218437 5.569684 13.929760 4.711382 42 H 6.374767 3.227741 2.152807 12.896352 3.924955 43 H 3.356706 7.350421 8.732256 7.730807 5.807807 44 H 7.161848 2.101101 2.150378 12.001033 4.923959 45 H 4.090997 8.430790 10.130977 5.633760 7.125989 46 H 2.472337 5.646370 7.817209 5.650043 4.743946 47 H 5.836485 9.801791 11.668829 3.492020 8.899844 48 H 4.856300 7.559616 9.747950 3.492521 7.153778 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526730 2.528223 0.000000 14 C 1.532140 3.910868 3.075604 0.000000 15 C 1.507521 2.900484 3.870880 2.495283 0.000000 16 C 3.167048 3.088356 1.393887 3.838224 4.492063 17 C 3.566952 3.638558 1.394847 3.628174 4.912570 18 C 3.672774 4.411348 5.890092 4.293261 2.217667 19 C 4.447830 4.387817 2.448940 4.861260 5.831788 20 C 4.744530 4.798100 2.438510 4.689346 6.168511 21 C 4.829743 2.528403 3.456386 6.032858 5.413932 22 C 3.915463 4.550945 6.181931 4.770534 2.436321 23 C 5.075478 5.073380 2.792502 5.193773 6.529319 24 C 4.940981 5.523095 7.020975 5.352694 3.585935 25 C 5.612395 3.475133 4.082719 6.531258 6.171738 26 C 6.160034 6.702644 8.326462 6.588460 4.722505 27 C 5.225787 5.709672 7.008725 5.442107 4.126390 28 C 7.353888 7.816215 9.424176 7.674011 5.972473 29 C 6.587167 6.980005 8.277187 6.709981 5.511085 30 C 7.538243 7.937772 9.403583 7.727647 6.302779 31 C 8.918950 9.261380 10.705307 9.041650 7.719889 32 H 1.093373 2.820530 2.635021 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184074 2.624481 34 H 2.746385 1.088996 2.863282 4.224672 3.072173 35 H 2.167523 4.191351 3.541644 1.090540 2.755534 36 H 2.171110 4.245547 2.704479 1.092564 3.447494 37 H 2.163683 4.706010 4.018140 1.092475 2.726297 38 H 3.224458 2.424210 2.713715 3.780611 3.754834 39 H 3.754466 3.880308 2.130389 3.633499 4.938753 40 H 5.160775 5.067974 3.424295 5.641901 6.474503 41 H 5.625562 5.706126 3.422494 5.392029 7.024175 42 H 4.987901 2.864176 3.752763 6.272079 5.568957 43 H 4.950324 5.421574 7.181495 5.813788 3.495962 44 H 6.467540 4.458242 4.880698 7.254562 7.021169 45 H 6.338569 6.920446 8.607295 6.861652 4.845980 46 H 4.582749 5.062431 6.147592 4.727615 3.726329 47 H 8.289234 8.741990 10.415478 8.629888 6.866070 48 H 7.054321 7.379476 8.512960 7.064539 6.144271 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630489 6.796656 0.000000 19 C 1.383863 2.783039 7.992232 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512028 4.146766 6.838782 4.231521 4.779861 22 C 6.655479 7.280582 1.367523 8.010886 8.550741 23 C 2.364916 2.384082 8.635224 1.385969 1.384973 24 C 7.900447 7.769712 1.475712 9.253974 9.142556 25 C 4.684203 4.172534 7.311514 5.295692 4.835373 26 C 9.124031 9.134250 2.510025 10.489311 10.501497 27 C 8.073560 7.529092 2.484006 9.380047 8.907229 28 C 10.313287 10.122985 3.780483 11.671264 11.503100 29 C 9.392327 8.694614 3.763632 10.680597 10.061102 30 C 10.434836 9.928077 4.269692 11.759573 11.305324 31 C 11.782559 11.147449 5.704860 13.092282 12.514235 32 H 2.751662 3.850933 4.310081 3.981702 4.821148 33 H 4.138220 4.472349 3.619445 5.461279 5.724323 34 H 2.923703 4.160193 4.698419 4.202710 5.157796 35 H 4.564625 3.834074 4.109982 5.586518 4.990261 36 H 3.376064 3.006290 5.356504 4.163005 3.855161 37 H 4.557581 4.631619 4.321705 5.526010 5.585392 38 H 3.997465 2.872513 4.912989 5.045488 4.186856 39 H 3.350781 1.082977 6.587301 3.865981 2.145394 40 H 2.151584 3.865424 8.647352 1.082440 3.409944 41 H 3.839248 2.163307 8.901994 3.399854 1.083114 42 H 3.413254 4.633366 7.090239 4.059847 5.146862 43 H 7.572756 8.317654 2.212348 8.917898 9.574972 44 H 5.568674 4.711568 8.037491 6.063681 5.265603 45 H 9.261982 9.535344 2.740330 10.627865 10.875428 46 H 7.296569 6.558263 2.673215 8.560897 7.928048 47 H 11.252670 11.158004 4.654811 12.618300 12.535834 48 H 9.717639 8.765319 4.630805 10.952065 10.099499 21 22 23 24 25 21 C 0.000000 22 C 6.887652 0.000000 23 C 4.793472 8.844201 0.000000 24 C 7.842635 2.537908 9.783343 0.000000 25 C 2.091263 7.716004 5.337620 8.015496 0.000000 26 C 8.968328 3.031609 11.090587 1.400527 9.218750 27 C 7.911417 3.763479 9.721495 1.400276 7.722452 28 C 9.998710 4.411700 12.189112 2.421695 10.037669 29 C 9.059141 4.946475 10.951833 2.422007 8.677624 30 C 10.040568 5.207961 12.127603 2.794165 9.793252 31 C 11.272525 6.619173 13.399294 4.229355 10.873782 32 H 4.832719 4.221125 4.846478 5.693969 5.970458 33 H 3.238989 3.841494 6.110583 4.617036 3.884520 34 H 2.644548 4.518938 5.146549 5.956911 4.136226 35 H 6.343383 4.880545 5.735473 4.918476 6.513519 36 H 6.019941 5.791780 4.337662 6.413292 6.495694 37 H 6.910568 4.657047 5.955724 5.393478 7.551913 38 H 3.704746 5.656233 5.087454 5.588544 3.184610 39 H 4.596165 7.261518 3.369174 7.389683 4.183271 40 H 4.721932 8.516098 2.161383 9.973610 6.026164 41 H 5.584375 9.420555 2.144243 9.811928 5.309307 42 H 1.080325 6.935331 4.875576 8.213220 3.150623 43 H 7.626663 1.079884 9.814443 2.942685 8.520585 44 H 3.135518 8.553141 5.900921 8.605620 1.080409 45 H 9.184085 2.744614 11.344261 2.162192 9.659278 46 H 7.221606 4.025466 8.807190 2.146568 6.913490 47 H 10.898879 5.074874 13.184649 3.404355 11.000238 48 H 9.326473 5.884766 11.093075 3.404981 8.706998 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720293 2.453951 2.454156 1.435191 32 H 6.803858 6.149269 8.073749 7.527736 8.391018 33 H 5.757229 4.827771 6.831794 6.066332 6.965011 34 H 7.023103 6.362089 8.230325 7.672152 8.516925 35 H 6.212278 4.762155 7.163627 5.942716 7.048683 36 H 7.669785 6.422949 8.738825 7.661618 8.736443 37 H 6.492537 5.654661 7.606978 6.901293 7.786431 38 H 6.948038 5.177550 7.789647 6.253852 7.489170 39 H 8.782721 6.971058 9.663706 8.043917 9.336459 40 H 11.150935 10.207249 12.381619 11.535055 12.558621 41 H 11.193669 9.449177 12.122519 10.524432 11.819345 42 H 9.270578 8.448026 10.383155 9.653372 10.557720 43 H 2.929511 4.299329 4.257943 5.300036 5.282920 44 H 9.812623 8.162037 10.524260 8.998099 10.152970 45 H 1.084263 3.402115 2.131757 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797706 0.000000 33 H 8.279374 3.311507 0.000000 34 H 9.881214 2.593549 1.778255 0.000000 35 H 8.298033 3.058455 4.283605 4.731030 0.000000 36 H 10.024139 2.492619 4.743875 4.530643 1.775885 37 H 9.105335 2.474385 4.898075 4.856640 1.774421 38 H 8.656156 4.034877 2.572570 3.479096 3.481416 39 H 10.486863 4.306798 4.508518 4.617314 3.519987 40 H 13.918041 4.511799 6.141404 4.678097 6.462082 41 H 12.964701 5.797119 6.571480 6.157622 5.546169 42 H 11.837921 4.756419 3.632101 2.540625 6.742268 43 H 6.622841 5.156464 4.671878 5.293193 5.938646 44 H 11.138321 6.907500 4.774784 5.187891 7.120397 45 H 4.583639 6.828256 6.011987 7.076045 6.644547 46 H 4.597385 5.589713 4.282721 5.827095 3.960574 47 H 2.675785 8.947616 7.746400 9.088370 8.163705 48 H 2.675810 8.059890 6.517050 8.175199 6.188030 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979967 4.815643 0.000000 39 H 3.152181 4.691191 2.393735 0.000000 40 H 4.970905 6.179663 6.022941 4.948343 0.000000 41 H 4.520038 6.286686 4.733832 2.493973 4.298048 42 H 6.246026 7.042930 4.522106 5.254228 4.318623 43 H 6.830367 5.623664 6.644723 8.319355 9.355829 44 H 7.183402 8.308056 3.708463 4.557890 6.825070 45 H 7.949707 6.655191 7.500031 9.294450 11.201725 46 H 5.631433 5.100195 4.218943 5.944184 9.440403 47 H 9.706765 8.492941 8.835929 10.724550 13.291397 48 H 7.932022 7.349007 6.309209 8.009173 11.863805 41 42 43 44 45 41 H 0.000000 42 H 6.042088 0.000000 43 H 10.463759 7.606373 0.000000 44 H 5.539910 4.166540 9.360708 0.000000 45 H 11.637186 9.364429 2.295331 10.334878 0.000000 46 H 8.426034 7.827473 4.765932 7.323004 4.294904 47 H 13.175544 11.236722 4.714741 11.497081 2.454857 48 H 10.459998 10.014285 6.315964 8.904257 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833753 0.0627200 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9428542803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9007369830 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3170. 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 3.33D-15 for 3170. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1295 818. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000560 -0.000003532 -0.000002288 2 9 0.000000380 -0.000002237 -0.000000463 3 9 -0.000000320 0.000002003 0.000000461 4 8 -0.000000261 0.000001653 0.000000579 5 7 0.000000297 -0.000000877 0.000003266 6 7 0.000000173 -0.000000314 -0.000001612 7 7 -0.000000104 0.000000632 0.000003894 8 7 0.000000353 -0.000000723 0.000005673 9 7 -0.000000484 0.000001905 -0.000000474 10 6 0.000000040 0.000000192 0.000000083 11 6 0.000000054 -0.000000463 -0.000001761 12 6 0.000000245 -0.000001354 0.000001504 13 6 -0.000000060 0.000000693 0.000000272 14 6 -0.000000274 0.000001142 -0.000003036 15 6 0.000000089 -0.000001232 -0.000001789 16 6 0.000000066 -0.000000609 0.000000196 17 6 -0.000000507 0.000002373 0.000000415 18 6 0.000000332 -0.000001503 -0.000001748 19 6 -0.000000011 -0.000000126 -0.000000020 20 6 -0.000000486 0.000002842 0.000000687 21 6 0.000000178 -0.000001567 0.000004258 22 6 0.000000513 -0.000003220 -0.000002263 23 6 -0.000000245 0.000001595 0.000000333 24 6 0.000000057 -0.000000810 -0.000001541 25 6 0.000000072 0.000000507 0.000005591 26 6 0.000000126 -0.000001806 -0.000002059 27 6 -0.000000191 0.000000850 -0.000000669 28 6 0.000000152 -0.000001198 -0.000001539 29 6 -0.000000523 0.000001665 -0.000000663 30 6 -0.000000280 0.000000572 -0.000000950 31 6 0.000000242 0.000001479 -0.000000994 32 1 0.000000168 -0.000001370 -0.000002136 33 1 0.000000317 -0.000001476 0.000001601 34 1 0.000000446 -0.000002579 0.000001135 35 1 -0.000000419 0.000002175 -0.000002721 36 1 -0.000000384 0.000001742 -0.000003037 37 1 -0.000000218 0.000000704 -0.000004407 38 1 -0.000000282 0.000001802 0.000001924 39 1 -0.000000536 0.000003343 0.000000790 40 1 0.000000197 -0.000001139 -0.000000182 41 1 -0.000000690 0.000004179 0.000000960 42 1 0.000000606 -0.000002843 0.000003763 43 1 0.000000689 -0.000004365 -0.000002322 44 1 -0.000000144 0.000001608 0.000006534 45 1 0.000000501 -0.000003090 -0.000002652 46 1 -0.000000268 0.000001676 -0.000000445 47 1 0.000000319 -0.000001854 -0.000002149 48 1 -0.000000480 0.000002961 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006534 RMS 0.000001805 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 0.000000085 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= 1.05D-11 DEPred=-4.42D-11 R=-2.37D-01 Trust test=-2.37D-01 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00299 0.00370 0.00501 0.00507 0.00570 Eigenvalues --- 0.00834 0.01016 0.01205 0.01509 0.01514 Eigenvalues --- 0.01725 0.01857 0.01925 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02214 0.02222 0.02231 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02481 Eigenvalues --- 0.02517 0.02622 0.02793 0.03691 0.03981 Eigenvalues --- 0.05022 0.05179 0.05317 0.05522 0.05622 Eigenvalues --- 0.05701 0.06007 0.06400 0.06540 0.06965 Eigenvalues --- 0.08197 0.08433 0.08443 0.09335 0.12304 Eigenvalues --- 0.14649 0.15151 0.15514 0.15903 0.15979 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16110 0.16183 0.16482 0.16741 Eigenvalues --- 0.17353 0.19614 0.21587 0.22109 0.22216 Eigenvalues --- 0.22878 0.23162 0.23281 0.24086 0.24096 Eigenvalues --- 0.24649 0.24865 0.24941 0.25023 0.25118 Eigenvalues --- 0.25684 0.25888 0.26406 0.27012 0.28018 Eigenvalues --- 0.28793 0.29573 0.30119 0.31628 0.31923 Eigenvalues --- 0.32724 0.33306 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34714 0.34886 0.35033 0.35249 Eigenvalues --- 0.35492 0.35497 0.35580 0.35618 0.35674 Eigenvalues --- 0.35760 0.35808 0.36067 0.36078 0.36598 Eigenvalues --- 0.37165 0.40725 0.41773 0.42350 0.42701 Eigenvalues --- 0.43002 0.43758 0.44347 0.46094 0.46662 Eigenvalues --- 0.46775 0.47001 0.47647 0.47886 0.48030 Eigenvalues --- 0.48435 0.49327 0.50079 0.50643 0.52277 Eigenvalues --- 0.52599 0.53745 0.55726 0.56581 0.61417 Eigenvalues --- 0.63954 0.67740 1.33712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.96399257D-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: 0.47635 0.52365 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001668 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 3.29769 -0.00000 -0.00000 0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 -0.00000 0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 -0.00000 0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 -0.00000 0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 0.00000 -0.00000 2.50123 R14 2.56126 0.00000 -0.00000 0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 0.00000 2.19206 R16 2.94491 0.00000 -0.00000 0.00000 -0.00000 2.94491 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 2.84880 0.00000 -0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05791 0.00000 -0.00000 0.00000 -0.00000 2.05791 R24 2.63407 0.00000 0.00000 -0.00000 0.00000 2.63407 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 -0.00000 0.00000 0.00000 2.61512 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 0.00000 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3.14001 D116 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 -0.00000 -0.00000 0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 -0.00000 0.00000 -0.00000 -3.13985 D119 3.13379 -0.00000 -0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 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 0.000017 0.000004 NO Predicted change in Energy=-3.127814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763094 -1.701503 2.596195 2 9 0 -3.549680 -0.999362 1.766660 3 9 0 -6.991894 -0.956861 -1.398807 4 8 0 -0.814838 0.236283 -1.265805 5 7 0 -2.119009 2.019098 0.700535 6 7 0 1.555725 -1.052744 0.249913 7 7 0 -1.848830 2.725682 -0.421782 8 7 0 -3.658574 3.572139 0.623427 9 7 0 8.632977 0.990742 -1.670305 10 6 0 -1.514112 -0.222453 -0.134689 11 6 0 -0.878736 -1.580958 0.288757 12 6 0 -1.367009 0.817486 1.003851 13 6 0 -2.998754 -0.433062 -0.467696 14 6 0 -0.818914 -2.561943 -0.886632 15 6 0 0.489454 -1.408520 0.897807 16 6 0 -3.943043 -0.805873 0.487423 17 6 0 -3.470915 -0.247773 -1.767054 18 6 0 2.658955 -0.984320 1.074906 19 6 0 -5.286152 -0.988163 0.208307 20 6 0 -4.810087 -0.420069 -2.100251 21 6 0 -3.203564 2.529774 1.300433 22 6 0 2.417496 -1.300489 2.383284 23 6 0 -5.695428 -0.787358 -1.100541 24 6 0 3.953988 -0.573951 0.498527 25 6 0 -2.799155 3.644521 -0.422115 26 6 0 5.152189 -0.726540 1.207404 27 6 0 3.990371 -0.016899 -0.785662 28 6 0 6.357592 -0.323743 0.655654 29 6 0 5.190382 0.387400 -1.348972 30 6 0 6.379613 0.236356 -0.627128 31 6 0 7.625792 0.653282 -1.204177 32 1 0 -1.530273 -1.997725 1.061590 33 1 0 -0.312834 1.081538 1.107206 34 1 0 -1.734940 0.429395 1.952495 35 1 0 -0.160219 -2.178936 -1.666827 36 1 0 -1.815041 -2.714694 -1.308645 37 1 0 -0.436401 -3.527176 -0.546764 38 1 0 -1.012606 1.183110 -1.366278 39 1 0 -2.758083 0.032840 -2.532538 40 1 0 -5.983064 -1.274416 0.985512 41 1 0 -5.164006 -0.273800 -3.113406 42 1 0 -3.612867 2.120686 2.212694 43 1 0 3.102401 -1.307310 3.218155 44 1 0 -2.866831 4.390469 -1.200745 45 1 0 5.152729 -1.174255 2.194914 46 1 0 3.064062 0.097218 -1.335953 47 1 0 7.280622 -0.446675 1.210523 48 1 0 5.210017 0.820370 -2.342627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447600 0.000000 3 F 8.755248 4.676626 0.000000 4 O 4.599992 4.266382 6.292639 0.000000 5 N 5.073747 3.506358 6.083468 2.957326 0.000000 6 N 2.560116 5.326212 8.705703 3.094925 4.810711 7 N 5.960730 4.643073 6.400532 2.824646 1.353460 8 N 7.159208 4.713540 5.975976 4.773255 2.188183 9 N 9.348063 12.813679 15.748126 9.486519 11.058191 10 C 3.851102 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107473 6.372446 2.392302 3.829913 12 C 3.663087 2.940555 6.368705 2.407079 1.449612 13 C 5.014765 2.369928 4.133582 2.419605 2.855136 14 C 3.920867 4.115665 6.398773 2.823802 5.019490 15 C 1.745062 4.151736 7.838941 3.014593 4.311792 16 C 5.234194 1.352264 3.588337 3.734375 3.369417 17 C 6.251248 3.613616 3.610499 2.745962 3.613219 18 C 2.534356 6.247071 9.962876 4.363031 5.655935 19 C 6.542495 2.333222 2.343790 4.864660 4.395077 20 C 7.399934 4.108187 2.353817 4.133897 4.586484 21 C 5.942817 3.576586 5.813258 4.189473 1.340496 22 C 1.715573 6.006504 10.146868 5.111312 5.867808 23 C 7.497601 3.587481 1.341089 4.989519 4.889871 24 C 3.981632 7.621953 11.115702 5.148888 6.606512 25 C 7.097872 5.188418 6.301247 4.033040 2.089245 26 C 4.705683 8.724088 12.422727 6.530636 7.788822 27 C 4.968920 8.020719 11.039457 4.835770 6.608977 28 C 6.079666 9.992238 13.521481 7.446435 8.794526 29 C 6.287189 9.381841 12.256319 6.007697 7.764670 30 C 6.759468 10.288250 13.446802 7.222745 8.784499 31 C 8.190511 11.681107 14.707386 8.451150 10.022700 32 H 2.775301 2.360477 6.079988 3.304452 4.075761 33 H 3.334670 3.904126 7.419233 2.568588 2.075251 34 H 3.345930 2.317145 6.386588 3.352810 2.059628 35 H 4.387917 4.966756 6.945292 2.534290 5.202379 36 H 4.787600 3.925408 5.467899 3.116169 5.151503 37 H 3.827540 4.629717 7.092742 3.850176 5.928581 38 H 5.212993 4.584237 6.350781 0.972465 2.488919 39 H 6.458369 4.491677 4.493330 2.328562 3.847908 40 H 6.948910 2.570449 2.608363 5.836197 5.085211 41 H 8.352748 5.191101 2.597613 4.752797 5.392173 42 H 5.822820 3.152402 5.825124 4.845606 2.128041 43 H 2.452464 6.815559 11.105582 6.150881 6.683301 44 H 8.043956 6.190481 6.756428 4.633807 3.130097 45 H 4.439360 8.714695 12.667043 7.041169 8.081389 46 H 4.898127 7.387170 10.111246 3.882027 5.891106 47 H 6.780328 10.858646 14.518045 8.493239 9.731042 48 H 7.108230 9.845301 12.366729 6.148136 8.025733 6 7 8 9 10 6 N 0.000000 7 N 5.130173 0.000000 8 N 6.979826 2.254800 0.000000 9 N 7.612527 10.697528 12.767421 0.000000 10 C 3.203311 2.980933 4.424069 10.334088 0.000000 11 C 2.491409 4.471364 5.864632 10.046106 1.558378 12 C 3.550854 2.430184 3.603346 10.352819 1.548996 13 C 4.652123 3.361859 4.203278 11.780096 1.536037 14 C 3.034523 5.407014 6.926104 10.127881 2.553807 15 C 1.297412 4.929555 6.487556 8.869534 2.546974 16 C 5.509429 4.205266 4.389351 12.885646 2.574316 17 C 5.475696 3.644496 4.510138 12.167477 2.548398 18 C 1.379280 6.026966 7.802328 6.864838 4.411128 19 C 6.842308 5.099494 4.859803 14.184054 3.864226 20 C 6.815212 4.634873 4.968111 13.523728 3.842647 21 C 6.048873 2.199934 1.323592 12.300309 3.533918 22 C 2.314152 6.502307 7.984875 7.766178 4.791648 23 C 7.380608 5.253425 5.111365 14.449549 4.328439 24 C 2.458194 6.738490 8.669300 5.389345 5.515853 25 C 6.440567 1.321886 1.355359 11.802294 4.085027 26 C 3.736007 7.974105 9.820856 4.831785 6.818716 27 C 2.841283 6.461457 8.565809 4.832363 5.546652 28 C 4.873807 8.820727 10.747210 3.509321 7.911930 29 C 4.223881 7.475142 9.609211 3.509806 6.840807 30 C 5.069603 8.599197 10.651598 2.595181 7.922367 31 C 6.470750 9.730131 11.798168 1.159990 9.243839 32 H 3.327941 4.961093 5.978715 10.940102 2.140778 33 H 2.963380 2.720349 4.198942 9.367515 2.164663 34 H 3.990489 3.305012 3.917095 10.996977 2.197729 35 H 2.808321 5.334494 7.110458 9.347041 2.829893 36 H 4.068568 5.512292 6.830504 11.091535 2.771280 37 H 3.275068 6.411616 7.883655 10.194486 3.500351 38 H 3.769276 1.992705 4.082589 9.652290 1.934923 39 H 5.246853 3.540258 4.826762 11.463737 2.713359 40 H 7.577836 5.922259 5.387342 15.027074 4.725781 41 H 7.554698 5.218441 5.569694 13.929765 4.711382 42 H 6.374756 3.227741 2.152807 12.896323 3.924956 43 H 3.356705 7.350433 8.732263 7.730805 5.807811 44 H 7.161842 2.101101 2.150378 12.001009 4.923959 45 H 4.090994 8.430803 10.130987 5.633761 7.125991 46 H 2.472340 5.646330 7.817166 5.650043 4.743934 47 H 5.836483 9.801794 11.668829 3.492020 8.899844 48 H 4.856302 7.559575 9.747903 3.492521 7.153767 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526729 2.528223 0.000000 14 C 1.532140 3.910867 3.075605 0.000000 15 C 1.507521 2.900483 3.870880 2.495283 0.000000 16 C 3.167049 3.088355 1.393887 3.838228 4.492062 17 C 3.566950 3.638559 1.394847 3.628172 4.912569 18 C 3.672774 4.411342 5.890091 4.293263 2.217667 19 C 4.447830 4.387817 2.448940 4.861264 5.831786 20 C 4.744527 4.798101 2.438510 4.689345 6.168510 21 C 4.829744 2.528403 3.456389 6.032860 5.413931 22 C 3.915463 4.550949 6.181932 4.770532 2.436321 23 C 5.075477 5.073381 2.792502 5.193775 6.529318 24 C 4.940981 5.523084 7.020973 5.352698 3.585935 25 C 5.612395 3.475133 4.082720 6.531258 6.171739 26 C 6.160033 6.702641 8.326461 6.588457 4.722504 27 C 5.225788 5.709648 7.008720 5.442120 4.126390 28 C 7.353887 7.816208 9.424175 7.674010 5.972472 29 C 6.587168 6.979980 8.277182 6.709994 5.511086 30 C 7.538243 7.937756 9.403580 7.727653 6.302779 31 C 8.918951 9.261362 10.705303 9.041657 7.719889 32 H 1.093373 2.820532 2.635018 2.149406 2.110280 33 H 2.842356 1.091646 3.462441 4.184073 2.624481 34 H 2.746384 1.088996 2.863282 4.224672 3.072170 35 H 2.167523 4.191350 3.541648 1.090540 2.755534 36 H 2.171110 4.245547 2.704481 1.092564 3.447494 37 H 2.163683 4.706010 4.018140 1.092475 2.726297 38 H 3.224458 2.424211 2.713714 3.780609 3.754838 39 H 3.754463 3.880310 2.130389 3.633494 4.938753 40 H 5.160775 5.067973 3.424295 5.641906 6.474501 41 H 5.625559 5.706128 3.422494 5.392026 7.024174 42 H 4.987902 2.864176 3.752766 6.272082 5.568954 43 H 4.950324 5.421580 7.181497 5.813785 3.495962 44 H 6.467540 4.458242 4.880698 7.254562 7.021171 45 H 6.338566 6.920452 8.607296 6.861642 4.845978 46 H 4.582752 5.062397 6.147585 4.727635 3.726331 47 H 8.289233 8.741987 10.415478 8.629885 6.866069 48 H 7.054323 7.379444 8.512953 7.064557 6.144272 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630486 6.796657 0.000000 19 C 1.383863 2.783039 7.992229 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512029 4.146772 6.838775 4.231523 4.779868 22 C 6.655478 7.280584 1.367523 8.010884 8.550742 23 C 2.364916 2.384082 8.635223 1.385969 1.384973 24 C 7.900443 7.769713 1.475712 9.253971 9.142556 25 C 4.684202 4.172539 7.311512 5.295692 4.835378 26 C 9.124029 9.134251 2.510024 10.489309 10.501497 27 C 8.073554 7.529092 2.484006 9.380042 8.907230 28 C 10.313284 10.122986 3.780483 11.671262 11.503102 29 C 9.392320 8.694613 3.763631 10.680592 10.061103 30 C 10.434831 9.928078 4.269692 11.759569 11.305325 31 C 11.782554 11.147450 5.704860 13.092278 12.514236 32 H 2.751660 3.850928 4.310081 3.981700 4.821142 33 H 4.138220 4.472350 3.619439 5.461279 5.724324 34 H 2.923703 4.160194 4.698411 4.202709 5.157797 35 H 4.564630 3.834076 4.109982 5.586524 4.990264 36 H 3.376070 3.006286 5.356505 4.163011 3.855158 37 H 4.557584 4.631616 4.321708 5.526012 5.585389 38 H 3.997464 2.872513 4.912992 5.045487 4.186855 39 H 3.350781 1.082977 6.587303 3.865981 2.145395 40 H 2.151584 3.865424 8.647349 1.082440 3.409944 41 H 3.839248 2.163307 8.901995 3.399854 1.083114 42 H 3.413257 4.633373 7.090230 4.059851 5.146870 43 H 7.572754 8.317657 2.212348 8.917895 9.574973 44 H 5.568672 4.711572 8.037491 6.063680 5.265608 45 H 9.261981 9.535345 2.740329 10.627863 10.875428 46 H 7.296560 6.558262 2.673215 8.560891 7.928049 47 H 11.252668 11.158005 4.654810 12.618298 12.535836 48 H 9.717630 8.765318 4.630805 10.952059 10.099500 21 22 23 24 25 21 C 0.000000 22 C 6.887655 0.000000 23 C 4.793477 8.844200 0.000000 24 C 7.842622 2.537907 9.783342 0.000000 25 C 2.091263 7.716012 5.337623 8.015487 0.000000 26 C 8.968324 3.031610 11.090586 1.400527 9.218751 27 C 7.911386 3.763477 9.721494 1.400276 7.722423 28 C 9.998700 4.411700 12.189112 2.421695 10.037665 29 C 9.059108 4.946474 10.951832 2.422007 8.677591 30 C 10.040545 5.207960 12.127602 2.794165 9.793233 31 C 11.272499 6.619172 13.399294 4.229355 10.873760 32 H 4.832721 4.221125 4.846474 5.693970 5.970459 33 H 3.238988 3.841501 6.110584 4.617023 3.884520 34 H 2.644548 4.518938 5.146550 5.956898 4.136226 35 H 6.343384 4.880542 5.735477 4.918479 6.513520 36 H 6.019944 5.791778 4.337664 6.413295 6.495694 37 H 6.910569 4.657042 5.955723 5.393485 7.551913 38 H 3.704747 5.656243 5.087453 5.588544 3.184611 39 H 4.596172 7.261521 3.369174 7.389685 4.183278 40 H 4.721933 8.516094 2.161383 9.973606 6.026163 41 H 5.584383 9.420556 2.144243 9.811930 5.309314 42 H 1.080325 6.935331 4.875583 8.213204 3.150622 43 H 7.626668 1.079884 9.814442 2.942684 8.520596 44 H 3.135517 8.553151 5.900923 8.605613 1.080409 45 H 9.184093 2.744616 11.344259 2.162192 9.659291 46 H 7.221565 4.025464 8.807188 2.146568 6.913449 47 H 10.898876 5.074875 13.184648 3.404355 11.000241 48 H 9.326429 5.884765 11.093074 3.404982 8.706952 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803857 6.149270 8.073749 7.527737 8.391018 33 H 5.757227 4.827741 6.831786 6.066302 6.964991 34 H 7.023097 6.362065 8.230316 7.672127 8.516907 35 H 6.212274 4.762169 7.163625 5.942730 7.048690 36 H 7.669782 6.422960 8.738824 7.661629 8.736448 37 H 6.492534 5.654682 7.606979 6.901313 7.786442 38 H 6.948043 5.177539 7.789649 6.253840 7.489165 39 H 8.782723 6.971060 9.663708 8.043919 9.336461 40 H 11.150931 10.207243 12.381615 11.535048 12.558616 41 H 11.193670 9.449180 12.122522 10.524436 11.819348 42 H 9.270572 8.447995 10.383143 9.653338 10.557696 43 H 2.929513 4.299326 4.257943 5.300033 5.282918 44 H 9.812627 8.162009 10.524258 8.998067 10.152952 45 H 1.084263 3.402115 2.131757 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797707 0.000000 33 H 8.279352 3.311510 0.000000 34 H 9.881195 2.593552 1.778255 0.000000 35 H 8.298040 3.058455 4.283601 4.731029 0.000000 36 H 10.024146 2.492619 4.743874 4.530645 1.775885 37 H 9.105348 2.474385 4.898074 4.856640 1.774421 38 H 8.656149 4.034877 2.572571 3.479096 3.481414 39 H 10.486866 4.306793 4.508519 4.617315 3.519986 40 H 13.918036 4.511797 6.141404 4.678096 6.462088 41 H 12.964705 5.797113 6.571482 6.157624 5.546171 42 H 11.837894 4.756421 3.632100 2.540625 6.742270 43 H 6.622839 5.156463 4.671887 5.293195 5.938642 44 H 11.138300 6.907501 4.774784 5.187891 7.120397 45 H 4.583639 6.828254 6.011995 7.076048 6.644536 46 H 4.597385 5.589715 4.282679 5.827063 3.960599 47 H 2.675785 8.947615 7.746398 9.088365 8.163700 48 H 2.675810 8.059892 6.517011 8.175168 6.188051 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979962 4.815642 0.000000 39 H 3.152172 4.691186 2.393736 0.000000 40 H 4.970913 6.179666 6.022940 4.948343 0.000000 41 H 4.520033 6.286681 4.733832 2.493973 4.298048 42 H 6.246031 7.042932 4.522107 5.254235 4.318626 43 H 6.830365 5.623658 6.644735 8.319359 9.355825 44 H 7.183401 8.308056 3.708464 4.557897 6.825068 45 H 7.949698 6.655179 7.500041 9.294452 11.201722 46 H 5.631451 5.100225 4.218922 5.944185 9.440396 47 H 9.706761 8.492937 8.835934 10.724553 13.291394 48 H 7.932038 7.349035 6.309189 8.009175 11.863798 41 42 43 44 45 41 H 0.000000 42 H 6.042098 0.000000 43 H 10.463761 7.606374 0.000000 44 H 5.539918 4.166540 9.360721 0.000000 45 H 11.637187 9.364434 2.295337 10.334893 0.000000 46 H 8.426037 7.827433 4.765928 7.322962 4.294904 47 H 13.175546 11.236716 4.714743 11.497086 2.454857 48 H 10.460003 10.014242 6.315961 8.904211 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833751 0.0627201 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9429629168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9008456233 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.66D-15 for 1865. 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 3.77D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2865 1257. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003516 -0.000002305 2 9 0.000000402 -0.000002264 -0.000000389 3 9 -0.000000375 0.000001996 0.000000440 4 8 -0.000000313 0.000001758 0.000000627 5 7 0.000000219 -0.000000924 0.000003384 6 7 -0.000000193 -0.000000552 -0.000001554 7 7 0.000000004 0.000000539 0.000004298 8 7 0.000000117 -0.000000607 0.000005617 9 7 -0.000000590 0.000001827 -0.000000439 10 6 -0.000000122 0.000000210 0.000000183 11 6 0.000000046 -0.000000518 -0.000001730 12 6 0.000000156 -0.000001221 0.000001443 13 6 -0.000000151 0.000000670 0.000000227 14 6 -0.000000292 0.000001152 -0.000003010 15 6 0.000000413 -0.000001033 -0.000001994 16 6 0.000000144 -0.000000538 -0.000000224 17 6 -0.000000299 0.000002394 0.000000710 18 6 0.000000130 -0.000001526 -0.000001892 19 6 0.000000069 -0.000000174 0.000000030 20 6 -0.000000495 0.000002884 0.000000625 21 6 0.000000563 -0.000001994 0.000004165 22 6 0.000000488 -0.000003198 -0.000001969 23 6 -0.000000260 0.000001546 0.000000450 24 6 0.000000122 -0.000000771 -0.000001570 25 6 0.000000062 0.000000701 0.000005378 26 6 0.000000334 -0.000001784 -0.000001955 27 6 -0.000000188 0.000000907 -0.000000827 28 6 0.000000190 -0.000001025 -0.000001769 29 6 -0.000000239 0.000001564 -0.000000582 30 6 -0.000000137 0.000000601 -0.000001017 31 6 -0.000000021 0.000001419 -0.000000862 32 1 0.000000210 -0.000001359 -0.000002159 33 1 0.000000248 -0.000001509 0.000001590 34 1 0.000000497 -0.000002517 0.000001070 35 1 -0.000000429 0.000002162 -0.000002716 36 1 -0.000000358 0.000001734 -0.000003035 37 1 -0.000000214 0.000000701 -0.000004421 38 1 -0.000000219 0.000001725 0.000001896 39 1 -0.000000605 0.000003382 0.000000797 40 1 0.000000190 -0.000001175 -0.000000206 41 1 -0.000000725 0.000004217 0.000000918 42 1 0.000000559 -0.000002840 0.000003710 43 1 0.000000717 -0.000004342 -0.000002289 44 1 -0.000000143 0.000001657 0.000006523 45 1 0.000000464 -0.000003027 -0.000002595 46 1 -0.000000303 0.000001607 -0.000000458 47 1 0.000000252 -0.000001800 -0.000002123 48 1 -0.000000504 0.000002860 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006523 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000069 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= -3.46D-11 DEPred=-3.13D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 4.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00299 0.00370 0.00501 0.00507 0.00570 Eigenvalues --- 0.00834 0.01016 0.01205 0.01509 0.01514 Eigenvalues --- 0.01725 0.01857 0.01925 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02214 0.02222 0.02231 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02481 Eigenvalues --- 0.02517 0.02622 0.02793 0.03691 0.03981 Eigenvalues --- 0.05022 0.05179 0.05317 0.05522 0.05622 Eigenvalues --- 0.05701 0.06007 0.06400 0.06540 0.06965 Eigenvalues --- 0.08197 0.08433 0.08443 0.09335 0.12304 Eigenvalues --- 0.14649 0.15151 0.15514 0.15903 0.15979 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16110 0.16183 0.16482 0.16741 Eigenvalues --- 0.17353 0.19614 0.21587 0.22109 0.22216 Eigenvalues --- 0.22878 0.23162 0.23281 0.24086 0.24096 Eigenvalues --- 0.24649 0.24865 0.24941 0.25023 0.25118 Eigenvalues --- 0.25684 0.25888 0.26406 0.27012 0.28018 Eigenvalues --- 0.28793 0.29573 0.30119 0.31628 0.31923 Eigenvalues --- 0.32724 0.33306 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34714 0.34886 0.35033 0.35249 Eigenvalues --- 0.35492 0.35497 0.35580 0.35618 0.35674 Eigenvalues --- 0.35760 0.35808 0.36067 0.36078 0.36598 Eigenvalues --- 0.37165 0.40725 0.41773 0.42350 0.42701 Eigenvalues --- 0.43002 0.43758 0.44347 0.46094 0.46662 Eigenvalues --- 0.46775 0.47001 0.47647 0.47886 0.48030 Eigenvalues --- 0.48435 0.49327 0.50079 0.50643 0.52277 Eigenvalues --- 0.52599 0.53745 0.55726 0.56581 0.61417 Eigenvalues --- 0.63954 0.67740 1.33712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-9.80983564D-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: 0.58913 0.41087 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000626 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 -0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 -0.00000 0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 -0.00000 0.00000 -0.00000 2.61512 R30 2.62807 0.00000 0.00000 -0.00000 0.00000 2.62807 R31 2.04653 -0.00000 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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 -0.00675 D85 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 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 0.00409 0.00000 -0.00000 -0.00000 -0.00000 0.00409 D89 -2.92629 -0.00000 -0.00001 0.00000 -0.00001 -2.92630 D90 0.21693 -0.00000 -0.00001 0.00000 -0.00001 0.21693 D91 0.22999 -0.00000 -0.00001 0.00000 -0.00001 0.22998 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 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D96 3.14073 0.00000 -0.00000 -0.00000 -0.00000 3.14072 D97 3.13966 0.00000 -0.00000 0.00000 0.00000 3.13966 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 0.00000 0.00000 -0.00000 0.00000 3.13897 D101 -3.13064 -0.00000 -0.00000 0.00000 0.00000 -3.13064 D102 0.02405 -0.00000 -0.00000 0.00000 -0.00000 0.02405 D103 0.00933 0.00000 -0.00000 0.00000 0.00000 0.00933 D104 -3.11916 -0.00000 -0.00000 0.00000 -0.00000 -3.11916 D105 3.13281 0.00000 0.00000 -0.00000 0.00000 3.13281 D106 -0.00624 0.00000 0.00000 -0.00000 -0.00000 -0.00624 D107 -0.00720 0.00000 0.00000 0.00000 0.00000 -0.00720 D108 3.13695 -0.00000 0.00000 -0.00000 0.00000 3.13695 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 3.12347 -0.00000 0.00000 -0.00000 0.00000 3.12347 D112 -0.01142 0.00000 0.00000 -0.00000 0.00000 -0.01142 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 3.14001 0.00000 -0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 -0.00000 0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 -0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.137141D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763094 -1.701498 2.596197 2 9 0 -3.549682 -0.999370 1.766657 3 9 0 -6.991892 -0.956860 -1.398815 4 8 0 -0.814837 0.236285 -1.265800 5 7 0 -2.119011 2.019097 0.700539 6 7 0 1.555726 -1.052745 0.249913 7 7 0 -1.848829 2.725684 -0.421775 8 7 0 -3.658576 3.572138 0.623429 9 7 0 8.632977 0.990737 -1.670311 10 6 0 -1.514113 -0.222453 -0.134687 11 6 0 -0.878736 -1.580957 0.288759 12 6 0 -1.367012 0.817485 1.003856 13 6 0 -2.998754 -0.433062 -0.467696 14 6 0 -0.818914 -2.561943 -0.886631 15 6 0 0.489454 -1.408519 0.897808 16 6 0 -3.943043 -0.805876 0.487420 17 6 0 -3.470913 -0.247769 -1.767054 18 6 0 2.658955 -0.984318 1.074906 19 6 0 -5.286152 -0.988166 0.208301 20 6 0 -4.810084 -0.420065 -2.100254 21 6 0 -3.203568 2.529771 1.300435 22 6 0 2.417496 -1.300484 2.383285 23 6 0 -5.695426 -0.787357 -1.100546 24 6 0 3.953988 -0.573951 0.498526 25 6 0 -2.799153 3.644523 -0.422109 26 6 0 5.152189 -0.726532 1.207406 27 6 0 3.990371 -0.016908 -0.785667 28 6 0 6.357592 -0.323737 0.655654 29 6 0 5.190382 0.387389 -1.348979 30 6 0 6.379614 0.236353 -0.627132 31 6 0 7.625792 0.653277 -1.204182 32 1 0 -1.530272 -1.997725 1.061592 33 1 0 -0.312837 1.081536 1.107213 34 1 0 -1.734945 0.429392 1.952499 35 1 0 -0.160220 -2.178934 -1.666827 36 1 0 -1.815041 -2.714694 -1.308642 37 1 0 -0.436399 -3.527175 -0.546763 38 1 0 -1.012604 1.183113 -1.366272 39 1 0 -2.758080 0.032847 -2.532536 40 1 0 -5.983065 -1.274422 0.985505 41 1 0 -5.164002 -0.273793 -3.113409 42 1 0 -3.612874 2.120681 2.212694 43 1 0 3.102401 -1.307303 3.218156 44 1 0 -2.866827 4.390472 -1.200738 45 1 0 5.152729 -1.174240 2.194919 46 1 0 3.064064 0.097203 -1.335960 47 1 0 7.280621 -0.446663 1.210526 48 1 0 5.210018 0.820352 -2.342637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447602 0.000000 3 F 8.755251 4.676626 0.000000 4 O 4.599989 4.266382 6.292639 0.000000 5 N 5.073743 3.506360 6.083468 2.957326 0.000000 6 N 2.560116 5.326213 8.705703 3.094924 4.810713 7 N 5.960724 4.643076 6.400534 2.824645 1.353460 8 N 7.159205 4.713545 5.975976 4.773254 2.188183 9 N 9.348063 12.813682 15.748123 9.486517 11.058196 10 C 3.851100 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107471 6.372447 2.392302 3.829913 12 C 3.663083 2.940556 6.368705 2.407079 1.449612 13 C 5.014766 2.369928 4.133582 2.419605 2.855136 14 C 3.920868 4.115661 6.398772 2.823804 5.019490 15 C 1.745062 4.151737 7.838942 3.014591 4.311792 16 C 5.234196 1.352264 3.588337 3.734375 3.369419 17 C 6.251249 3.613616 3.610499 2.745962 3.613217 18 C 2.534356 6.247073 9.962876 4.363028 5.655936 19 C 6.542497 2.333222 2.343790 4.864660 4.395078 20 C 7.399935 4.108187 2.353817 4.133897 4.586483 21 C 5.942815 3.576589 5.813256 4.189472 1.340496 22 C 1.715573 6.006506 10.146869 5.111307 5.867806 23 C 7.497603 3.587481 1.341089 4.989519 4.889871 24 C 3.981632 7.621955 11.115702 5.148886 6.606514 25 C 7.097867 5.188422 6.301249 4.033040 2.089245 26 C 4.705683 8.724091 12.422727 6.530632 7.788821 27 C 4.968921 8.020723 11.039456 4.835769 6.608984 28 C 6.079666 9.992241 13.521480 7.446432 8.794525 29 C 6.287189 9.381845 12.256317 6.007696 7.764678 30 C 6.759468 10.288253 13.446800 7.222743 8.784504 31 C 8.190511 11.681111 14.707383 8.451148 10.022705 32 H 2.775301 2.360475 6.079991 3.304452 4.075761 33 H 3.334664 3.904126 7.419233 2.568588 2.075251 34 H 3.345929 2.317146 6.386587 3.352810 2.059628 35 H 4.387918 4.966752 6.945289 2.534291 5.202379 36 H 4.787601 3.925402 5.467897 3.116172 5.151503 37 H 3.827542 4.629713 7.092743 3.850177 5.928581 38 H 5.212988 4.584238 6.350782 0.972465 2.488918 39 H 6.458369 4.491677 4.493330 2.328562 3.847905 40 H 6.948913 2.570449 2.608363 5.836197 5.085212 41 H 8.352749 5.191101 2.597613 4.752797 5.392172 42 H 5.822819 3.152405 5.825120 4.845604 2.128041 43 H 2.452464 6.815562 11.105584 6.150877 6.683298 44 H 8.043951 6.190486 6.756431 4.633806 3.130097 45 H 4.439360 8.714697 12.667044 7.041165 8.081384 46 H 4.898127 7.387174 10.111244 3.882027 5.891118 47 H 6.780328 10.858648 14.518044 8.493236 9.731040 48 H 7.108231 9.845304 12.366725 6.148137 8.025744 6 7 8 9 10 6 N 0.000000 7 N 5.130173 0.000000 8 N 6.979828 2.254800 0.000000 9 N 7.612527 10.697529 12.767426 0.000000 10 C 3.203312 2.980934 4.424069 10.334089 0.000000 11 C 2.491409 4.471364 5.864632 10.046106 1.558378 12 C 3.550857 2.430184 3.603346 10.352824 1.548996 13 C 4.652123 3.361861 4.203278 11.780095 1.536037 14 C 3.034522 5.407015 6.926103 10.127879 2.553808 15 C 1.297412 4.929553 6.487556 8.869534 2.546974 16 C 5.509429 4.205269 4.389353 12.885647 2.574316 17 C 5.475695 3.644497 4.510135 12.167474 2.548398 18 C 1.379280 6.026963 7.802328 6.864838 4.411128 19 C 6.842309 5.099497 4.859805 14.184054 3.864225 20 C 6.815211 4.634874 4.968108 13.523724 3.842647 21 C 6.048875 2.199934 1.323592 12.300316 3.533918 22 C 2.314152 6.502301 7.984873 7.766179 4.791647 23 C 7.380608 5.253427 5.111364 14.449546 4.328439 24 C 2.458194 6.738489 8.669302 5.389345 5.515853 25 C 6.440567 1.321886 1.355359 11.802296 4.085027 26 C 3.736008 7.974100 9.820854 4.831786 6.818715 27 C 2.841282 6.461461 8.565816 4.832363 5.546654 28 C 4.873807 8.820723 10.747209 3.509321 7.911929 29 C 4.223881 7.475147 9.609219 3.509806 6.840809 30 C 5.069603 8.599198 10.651602 2.595181 7.922368 31 C 6.470750 9.730132 11.798173 1.159990 9.243840 32 H 3.327941 4.961093 5.978715 10.940102 2.140779 33 H 2.963384 2.720348 4.198942 9.367522 2.164663 34 H 3.990494 3.305011 3.917095 10.996985 2.197729 35 H 2.808320 5.334494 7.110457 9.347039 2.829893 36 H 4.068567 5.512294 6.830504 11.091533 2.771281 37 H 3.275066 6.411616 7.883655 10.194482 3.500351 38 H 3.769274 1.992705 4.082588 9.652289 1.934923 39 H 5.246852 3.540257 4.826758 11.463733 2.713359 40 H 7.577836 5.922263 5.387345 15.027075 4.725781 41 H 7.554697 5.218441 5.569690 13.929760 4.711382 42 H 6.374760 3.227741 2.152807 12.896332 3.924955 43 H 3.356705 7.350426 8.732260 7.730806 5.807810 44 H 7.161841 2.101101 2.150378 12.001008 4.923960 45 H 4.090995 8.430795 10.130981 5.633761 7.125990 46 H 2.472339 5.646340 7.817178 5.650043 4.743937 47 H 5.836484 9.801788 11.668825 3.492020 8.899843 48 H 4.856301 7.559584 9.747914 3.492521 7.153769 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526730 2.528223 0.000000 14 C 1.532140 3.910867 3.075604 0.000000 15 C 1.507521 2.900483 3.870880 2.495283 0.000000 16 C 3.167048 3.088356 1.393887 3.838225 4.492063 17 C 3.566951 3.638559 1.394847 3.628174 4.912570 18 C 3.672774 4.411344 5.890091 4.293262 2.217667 19 C 4.447830 4.387817 2.448940 4.861262 5.831787 20 C 4.744529 4.798101 2.438510 4.689346 6.168511 21 C 4.829743 2.528403 3.456388 6.032859 5.413931 22 C 3.915463 4.550947 6.181932 4.770533 2.436321 23 C 5.075478 5.073381 2.792502 5.193774 6.529319 24 C 4.940981 5.523088 7.020972 5.352697 3.585934 25 C 5.612395 3.475133 4.082721 6.531259 6.171738 26 C 6.160033 6.702641 8.326461 6.588459 4.722505 27 C 5.225787 5.709655 7.008720 5.442116 4.126390 28 C 7.353887 7.816210 9.424175 7.674011 5.972473 29 C 6.587167 6.979988 8.277182 6.709990 5.511085 30 C 7.538243 7.937761 9.403579 7.727652 6.302779 31 C 8.918950 9.261367 10.705303 9.041656 7.719889 32 H 1.093373 2.820530 2.635020 2.149406 2.110281 33 H 2.842355 1.091646 3.462441 4.184073 2.624480 34 H 2.746384 1.088997 2.863282 4.224672 3.072172 35 H 2.167523 4.191350 3.541646 1.090540 2.755534 36 H 2.171110 4.245547 2.704480 1.092564 3.447494 37 H 2.163683 4.706010 4.018140 1.092475 2.726297 38 H 3.224458 2.424210 2.713715 3.780610 3.754835 39 H 3.754465 3.880309 2.130389 3.633498 4.938753 40 H 5.160775 5.067974 3.424295 5.641902 6.474502 41 H 5.625561 5.706127 3.422494 5.392028 7.024175 42 H 4.987902 2.864176 3.752764 6.272081 5.568956 43 H 4.950324 5.421578 7.181497 5.813786 3.495962 44 H 6.467540 4.458242 4.880700 7.254563 7.021169 45 H 6.338567 6.920449 8.607295 6.861646 4.845979 46 H 4.582751 5.062408 6.147586 4.727628 3.726330 47 H 8.289233 8.741987 10.415477 8.629887 6.866069 48 H 7.054322 7.379454 8.512953 7.064552 6.144271 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630487 6.796656 0.000000 19 C 1.383863 2.783039 7.992230 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512030 4.146769 6.838777 4.231523 4.779865 22 C 6.655479 7.280583 1.367523 8.010886 8.550742 23 C 2.364916 2.384082 8.635223 1.385969 1.384973 24 C 7.900444 7.769711 1.475712 9.253972 9.142555 25 C 4.684205 4.172538 7.311509 5.295695 4.835378 26 C 9.124030 9.134249 2.510025 10.489310 10.501496 27 C 8.073555 7.529089 2.484006 9.380043 8.907227 28 C 10.313285 10.122984 3.780483 11.671262 11.503099 29 C 9.392322 8.694611 3.763632 10.680592 10.061100 30 C 10.434832 9.928075 4.269692 11.759570 11.305322 31 C 11.782555 11.147447 5.704860 13.092278 12.514233 32 H 2.751661 3.850931 4.310081 3.981701 4.821146 33 H 4.138220 4.472350 3.619440 5.461279 5.724324 34 H 2.923703 4.160193 4.698415 4.202709 5.157796 35 H 4.564627 3.834075 4.109983 5.586520 4.990262 36 H 3.376066 3.006289 5.356505 4.163007 3.855160 37 H 4.557582 4.631618 4.321707 5.526010 5.585391 38 H 3.997465 2.872514 4.912988 5.045488 4.186856 39 H 3.350781 1.082977 6.587301 3.865981 2.145395 40 H 2.151584 3.865424 8.647351 1.082440 3.409944 41 H 3.839248 2.163307 8.901994 3.399854 1.083114 42 H 3.413256 4.633369 7.090234 4.059850 5.146865 43 H 7.572756 8.317656 2.212348 8.917898 9.574973 44 H 5.568676 4.711572 8.037487 6.063685 5.265609 45 H 9.261982 9.535344 2.740329 10.627864 10.875428 46 H 7.296562 6.558260 2.673215 8.560892 7.928046 47 H 11.252669 11.158003 4.654811 12.618299 12.535834 48 H 9.717632 8.765315 4.630805 10.952059 10.099496 21 22 23 24 25 21 C 0.000000 22 C 6.887655 0.000000 23 C 4.793475 8.844201 0.000000 24 C 7.842625 2.537907 9.783342 0.000000 25 C 2.091263 7.716007 5.337624 8.015486 0.000000 26 C 8.968324 3.031609 11.090586 1.400527 9.218746 27 C 7.911395 3.763478 9.721493 1.400276 7.722428 28 C 9.998702 4.411700 12.189111 2.421695 10.037661 29 C 9.059117 4.946474 10.951830 2.422007 8.677597 30 C 10.040551 5.207960 12.127600 2.794165 9.793233 31 C 11.272506 6.619173 13.399292 4.229355 10.873761 32 H 4.832720 4.221125 4.846477 5.693970 5.970459 33 H 3.238988 3.841497 6.110583 4.617027 3.884520 34 H 2.644548 4.518940 5.146549 5.956903 4.136226 35 H 6.343383 4.880543 5.735474 4.918479 6.513520 36 H 6.019943 5.791778 4.337663 6.413294 6.495696 37 H 6.910569 4.657044 5.955723 5.393483 7.551913 38 H 3.704746 5.656237 5.087454 5.588540 3.184610 39 H 4.596168 7.261520 3.369174 7.389682 4.183275 40 H 4.721935 8.516097 2.161383 9.973607 6.026167 41 H 5.584379 9.420555 2.144243 9.811928 5.309313 42 H 1.080325 6.935333 4.875579 8.213210 3.150623 43 H 7.626667 1.079884 9.814443 2.942684 8.520590 44 H 3.135518 8.553144 5.900926 8.605610 1.080409 45 H 9.184089 2.744616 11.344260 2.162192 9.659282 46 H 7.221577 4.025465 8.807186 2.146568 6.913459 47 H 10.898875 5.074875 13.184647 3.404355 11.000234 48 H 9.326442 5.884765 11.093071 3.404982 8.706962 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803858 6.149269 8.073749 7.527737 8.391018 33 H 5.757226 4.827751 6.831787 6.066312 6.964997 34 H 7.023100 6.362074 8.230320 7.672137 8.516914 35 H 6.212276 4.762165 7.163627 5.942726 7.048688 36 H 7.669784 6.422957 8.738825 7.661626 8.736447 37 H 6.492536 5.654675 7.606979 6.901307 7.786439 38 H 6.948037 5.177539 7.789645 6.253840 7.489163 39 H 8.782720 6.971056 9.663705 8.043915 9.336457 40 H 11.150933 10.207244 12.381616 11.535049 12.558617 41 H 11.193668 9.449176 12.122519 10.524432 11.819344 42 H 9.270575 8.448006 10.383147 9.653349 10.557704 43 H 2.929512 4.299327 4.257943 5.300034 5.282919 44 H 9.812619 8.162013 10.524251 8.998070 10.152950 45 H 1.084263 3.402115 2.131757 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797707 0.000000 33 H 8.279359 3.311507 0.000000 34 H 9.881202 2.593550 1.778255 0.000000 35 H 8.298039 3.058455 4.283603 4.731029 0.000000 36 H 10.024145 2.492619 4.743874 4.530644 1.775885 37 H 9.105345 2.474385 4.898074 4.856640 1.774421 38 H 8.656147 4.034877 2.572571 3.479096 3.481415 39 H 10.486861 4.306796 4.508519 4.617314 3.519987 40 H 13.918037 4.511798 6.141404 4.678096 6.462084 41 H 12.964700 5.797117 6.571482 6.157623 5.546170 42 H 11.837902 4.756420 3.632101 2.540625 6.742269 43 H 6.622840 5.156464 4.671882 5.293196 5.938644 44 H 11.138299 6.907501 4.774784 5.187891 7.120397 45 H 4.583639 6.828255 6.011991 7.076048 6.644541 46 H 4.597385 5.589714 4.282694 5.827074 3.960591 47 H 2.675785 8.947615 7.746397 9.088368 8.163703 48 H 2.675810 8.059891 6.517025 8.175179 6.188044 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979966 4.815643 0.000000 39 H 3.152178 4.691189 2.393736 0.000000 40 H 4.970908 6.179664 6.022941 4.948343 0.000000 41 H 4.520036 6.286684 4.733833 2.493973 4.298048 42 H 6.246029 7.042931 4.522106 5.254230 4.318625 43 H 6.830365 5.623660 6.644728 8.319357 9.355828 44 H 7.183404 8.308056 3.708463 4.557895 6.825073 45 H 7.949702 6.655184 7.500034 9.294450 11.201724 46 H 5.631445 5.100215 4.218926 5.944182 9.440397 47 H 9.706763 8.492940 8.835929 10.724550 13.291396 48 H 7.932033 7.349026 6.309192 8.009170 11.863798 41 42 43 44 45 41 H 0.000000 42 H 6.042092 0.000000 43 H 10.463760 7.606376 0.000000 44 H 5.539918 4.166540 9.360713 0.000000 45 H 11.637186 9.364433 2.295335 10.334882 0.000000 46 H 8.426033 7.827446 4.765929 7.322971 4.294904 47 H 13.175544 11.236718 4.714743 11.497077 2.454857 48 H 10.459997 10.014256 6.315962 8.904219 4.956924 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833750 0.0627201 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9429553284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9008380361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.11D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2033 81. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3610 233. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 2 cycles NFock= 2 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 0.000000557 -0.000003523 -0.000002307 2 9 0.000000399 -0.000002244 -0.000000344 3 9 -0.000000391 0.000001993 0.000000444 4 8 -0.000000311 0.000001708 0.000000631 5 7 0.000000176 -0.000000852 0.000003334 6 7 -0.000000187 -0.000000437 -0.000001532 7 7 -0.000000057 0.000000399 0.000004333 8 7 0.000000107 -0.000000600 0.000005653 9 7 -0.000000496 0.000001875 -0.000000466 10 6 -0.000000131 0.000000184 0.000000230 11 6 0.000000020 -0.000000394 -0.000001716 12 6 0.000000184 -0.000001197 0.000001458 13 6 -0.000000189 0.000000648 0.000000207 14 6 -0.000000275 0.000001152 -0.000003039 15 6 0.000000401 -0.000001142 -0.000001995 16 6 0.000000157 -0.000000504 -0.000000324 17 6 -0.000000256 0.000002357 0.000000784 18 6 0.000000097 -0.000001538 -0.000001908 19 6 0.000000072 -0.000000152 0.000000079 20 6 -0.000000475 0.000002862 0.000000605 21 6 0.000000714 -0.000001941 0.000004142 22 6 0.000000525 -0.000003257 -0.000001986 23 6 -0.000000267 0.000001554 0.000000453 24 6 0.000000161 -0.000000773 -0.000001561 25 6 0.000000014 0.000000701 0.000005373 26 6 0.000000339 -0.000001820 -0.000001985 27 6 -0.000000191 0.000000946 -0.000000841 28 6 0.000000181 -0.000001109 -0.000001762 29 6 -0.000000302 0.000001646 -0.000000557 30 6 -0.000000193 0.000000589 -0.000000981 31 6 -0.000000030 0.000001410 -0.000000870 32 1 0.000000220 -0.000001371 -0.000002179 33 1 0.000000240 -0.000001498 0.000001603 34 1 0.000000513 -0.000002514 0.000001034 35 1 -0.000000436 0.000002152 -0.000002703 36 1 -0.000000350 0.000001735 -0.000003034 37 1 -0.000000215 0.000000690 -0.000004423 38 1 -0.000000235 0.000001742 0.000001882 39 1 -0.000000605 0.000003358 0.000000784 40 1 0.000000183 -0.000001156 -0.000000201 41 1 -0.000000727 0.000004198 0.000000903 42 1 0.000000565 -0.000002809 0.000003719 43 1 0.000000724 -0.000004356 -0.000002289 44 1 -0.000000156 0.000001648 0.000006519 45 1 0.000000471 -0.000003093 -0.000002617 46 1 -0.000000306 0.000001659 -0.000000430 47 1 0.000000269 -0.000001857 -0.000002149 48 1 -0.000000505 0.000002931 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006519 RMS 0.000001805 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 0.000000075 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= 2.14D-11 DEPred=-9.14D-12 R=-2.34D+00 Trust test=-2.34D+00 RLast= 1.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00299 0.00370 0.00501 0.00507 0.00570 Eigenvalues --- 0.00834 0.01016 0.01205 0.01509 0.01514 Eigenvalues --- 0.01725 0.01857 0.01925 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02214 0.02222 0.02231 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02481 Eigenvalues --- 0.02517 0.02622 0.02793 0.03691 0.03981 Eigenvalues --- 0.05022 0.05179 0.05317 0.05522 0.05622 Eigenvalues --- 0.05701 0.06007 0.06400 0.06540 0.06965 Eigenvalues --- 0.08197 0.08433 0.08443 0.09335 0.12304 Eigenvalues --- 0.14649 0.15151 0.15514 0.15903 0.15979 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16110 0.16183 0.16482 0.16741 Eigenvalues --- 0.17353 0.19614 0.21587 0.22109 0.22216 Eigenvalues --- 0.22878 0.23162 0.23281 0.24086 0.24096 Eigenvalues --- 0.24649 0.24865 0.24941 0.25023 0.25118 Eigenvalues --- 0.25684 0.25888 0.26406 0.27012 0.28018 Eigenvalues --- 0.28793 0.29573 0.30119 0.31628 0.31923 Eigenvalues --- 0.32724 0.33306 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34714 0.34886 0.35033 0.35249 Eigenvalues --- 0.35492 0.35497 0.35580 0.35618 0.35674 Eigenvalues --- 0.35760 0.35808 0.36067 0.36078 0.36598 Eigenvalues --- 0.37165 0.40725 0.41773 0.42350 0.42701 Eigenvalues --- 0.43002 0.43758 0.44347 0.46094 0.46662 Eigenvalues --- 0.46775 0.47001 0.47647 0.47886 0.48030 Eigenvalues --- 0.48435 0.49327 0.50079 0.50643 0.52277 Eigenvalues --- 0.52599 0.53745 0.55726 0.56581 0.61417 Eigenvalues --- 0.63954 0.67740 1.33712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.20399359D-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: 0.50755 0.49245 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000697 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 3.29769 0.00000 -0.00000 0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 -0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 -0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50123 0.00000 -0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 -0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 -0.00000 -0.00000 -0.00000 2.94491 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 2.84880 0.00000 -0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 -0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63406 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 -0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 -0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 -0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 -0.00000 0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 -0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 -0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 -0.00000 0.00000 -0.00000 2.26772 A6 1.95225 -0.00000 -0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 0.00000 -0.00000 0.00000 0.00000 1.79218 A8 1.79123 -0.00000 -0.00000 -0.00000 -0.00000 1.79123 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 1.92928 0.00000 -0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91076 -0.00000 -0.00000 -0.00000 -0.00000 1.91076 A14 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 -0.00000 -0.00000 0.00000 0.00000 1.94509 A16 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 -0.00000 0.00000 -0.00000 1.85604 A18 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 -0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 -0.00000 0.00000 0.00000 1.87429 A21 1.93205 -0.00000 -0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 0.00000 -0.00000 0.00000 0.00000 1.87802 A24 1.90042 -0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 0.00000 -0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 -0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 -0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 0.00000 -0.00000 0.00000 0.00000 1.92576 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91847 0.00000 -0.00000 0.00000 0.00000 1.91847 A33 1.90018 -0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 -0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 0.00000 -0.00000 0.00000 0.00000 1.98579 A37 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 0.00000 -0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 0.00000 -0.00000 0.00000 0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06015 0.00000 -0.00000 0.00000 0.00000 2.06015 A44 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A45 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A46 2.07385 0.00000 0.00000 0.00000 0.00000 2.07385 A47 2.20548 -0.00000 -0.00000 -0.00000 -0.00000 2.20548 A48 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 A49 2.11168 0.00000 -0.00000 0.00000 0.00000 2.11168 A50 2.12498 -0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06630 -0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12003 0.00000 -0.00000 0.00000 0.00000 2.12003 A53 2.09686 0.00000 0.00000 -0.00000 -0.00000 2.09686 A54 1.92756 0.00000 0.00000 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0.00000 0.00000 3.14001 D116 0.00044 -0.00000 -0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 -0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 -0.00000 -0.00000 0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 -0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 -0.00000 0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 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 0.000007 0.000004 NO Predicted change in Energy=-8.725484D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701496 2.596199 2 9 0 -3.549682 -0.999370 1.766657 3 9 0 -6.991891 -0.956867 -1.398817 4 8 0 -0.814837 0.236287 -1.265799 5 7 0 -2.119014 2.019099 0.700538 6 7 0 1.555726 -1.052741 0.249915 7 7 0 -1.848830 2.725686 -0.421775 8 7 0 -3.658584 3.572136 0.623423 9 7 0 8.632979 0.990730 -1.670314 10 6 0 -1.514113 -0.222451 -0.134685 11 6 0 -0.878736 -1.580954 0.288762 12 6 0 -1.367014 0.817488 1.003857 13 6 0 -2.998753 -0.433061 -0.467696 14 6 0 -0.818913 -2.561941 -0.886627 15 6 0 0.489455 -1.408515 0.897810 16 6 0 -3.943043 -0.805877 0.487420 17 6 0 -3.470912 -0.247769 -1.767054 18 6 0 2.658956 -0.984316 1.074907 19 6 0 -5.286151 -0.988170 0.208301 20 6 0 -4.810083 -0.420067 -2.100254 21 6 0 -3.203575 2.529771 1.300430 22 6 0 2.417499 -1.300483 2.383286 23 6 0 -5.695425 -0.787362 -1.100547 24 6 0 3.953990 -0.573950 0.498526 25 6 0 -2.799158 3.644523 -0.422113 26 6 0 5.152192 -0.726543 1.207401 27 6 0 3.990371 -0.016897 -0.785663 28 6 0 6.357595 -0.323750 0.655649 29 6 0 5.190383 0.387399 -1.348975 30 6 0 6.379615 0.236350 -0.627133 31 6 0 7.625794 0.653272 -1.204184 32 1 0 -1.530272 -1.997721 1.061595 33 1 0 -0.312840 1.081541 1.107215 34 1 0 -1.734948 0.429396 1.952499 35 1 0 -0.160220 -2.178933 -1.666823 36 1 0 -1.815040 -2.714693 -1.308638 37 1 0 -0.436398 -3.527172 -0.546758 38 1 0 -1.012603 1.183115 -1.366271 39 1 0 -2.758080 0.032849 -2.532535 40 1 0 -5.983064 -1.274427 0.985504 41 1 0 -5.164001 -0.273795 -3.113409 42 1 0 -3.612883 2.120680 2.212688 43 1 0 3.102404 -1.307304 3.218156 44 1 0 -2.866831 4.390471 -1.200743 45 1 0 5.152732 -1.174259 2.194911 46 1 0 3.064062 0.097223 -1.335952 47 1 0 7.280625 -0.446686 1.210516 48 1 0 5.210017 0.820369 -2.342630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755252 4.676626 0.000000 4 O 4.599989 4.266382 6.292639 0.000000 5 N 5.073747 3.506362 6.083469 2.957326 0.000000 6 N 2.560116 5.326213 8.705702 3.094923 4.810715 7 N 5.960727 4.643078 6.400537 2.824646 1.353460 8 N 7.159210 4.713545 5.975972 4.773252 2.188183 9 N 9.348063 12.813684 15.748124 9.486519 11.058203 10 C 3.851102 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107470 6.372446 2.392302 3.829913 12 C 3.663087 2.940557 6.368705 2.407079 1.449612 13 C 5.014767 2.369928 4.133582 2.419605 2.855136 14 C 3.920867 4.115658 6.398769 2.823804 5.019490 15 C 1.745062 4.151737 7.838942 3.014590 4.311793 16 C 5.234198 1.352264 3.588337 3.734375 3.369420 17 C 6.251250 3.613616 3.610499 2.745962 3.613216 18 C 2.534356 6.247074 9.962877 4.363028 5.655940 19 C 6.542498 2.333222 2.343790 4.864660 4.395079 20 C 7.399936 4.108187 2.353817 4.133897 4.586482 21 C 5.942820 3.576589 5.813253 4.189471 1.340495 22 C 1.715573 6.006509 10.146870 5.111309 5.867812 23 C 7.497604 3.587480 1.341089 4.989520 4.889872 24 C 3.981632 7.621957 11.115702 5.148887 6.606519 25 C 7.097871 5.188424 6.301249 4.033039 2.089245 26 C 4.705683 8.724093 12.422727 6.530634 7.788831 27 C 4.968920 8.020723 11.039456 4.835769 6.608984 28 C 6.079666 9.992244 13.521480 7.446434 8.794536 29 C 6.287189 9.381845 12.256317 6.007696 7.764678 30 C 6.759468 10.288254 13.446800 7.222744 8.784509 31 C 8.190511 11.681112 14.707384 8.451149 10.022711 32 H 2.775301 2.360473 6.079991 3.304452 4.075760 33 H 3.334668 3.904127 7.419233 2.568589 2.075251 34 H 3.345934 2.317147 6.386587 3.352810 2.059628 35 H 4.387917 4.966750 6.945286 2.534292 5.202379 36 H 4.787600 3.925399 5.467894 3.116172 5.151503 37 H 3.827540 4.629710 7.092740 3.850177 5.928581 38 H 5.212989 4.584239 6.350784 0.972465 2.488919 39 H 6.458370 4.491677 4.493330 2.328562 3.847904 40 H 6.948914 2.570449 2.608363 5.836197 5.085214 41 H 8.352750 5.191101 2.597613 4.752797 5.392171 42 H 5.822826 3.152404 5.825114 4.845603 2.128041 43 H 2.452464 6.815565 11.105586 6.150878 6.683305 44 H 8.043954 6.190488 6.756432 4.633806 3.130097 45 H 4.439360 8.714700 12.667044 7.041167 8.081397 46 H 4.898127 7.387172 10.111243 3.882025 5.891110 47 H 6.780329 10.858651 14.518044 8.493238 9.731053 48 H 7.108230 9.845304 12.366725 6.148136 8.025741 6 7 8 9 10 6 N 0.000000 7 N 5.130174 0.000000 8 N 6.979829 2.254800 0.000000 9 N 7.612527 10.697535 12.767436 0.000000 10 C 3.203312 2.980934 4.424067 10.334091 0.000000 11 C 2.491409 4.471364 5.864630 10.046106 1.558378 12 C 3.550859 2.430184 3.603346 10.352829 1.548996 13 C 4.652123 3.361862 4.203275 11.780096 1.536037 14 C 3.034522 5.407015 6.926101 10.127878 2.553808 15 C 1.297412 4.929554 6.487557 8.869534 2.546974 16 C 5.509429 4.205271 4.389352 12.885649 2.574316 17 C 5.475695 3.644497 4.510130 12.167474 2.548398 18 C 1.379280 6.026966 7.802333 6.864838 4.411129 19 C 6.842308 5.099500 4.859803 14.184055 3.864225 20 C 6.815210 4.634875 4.968103 13.523724 3.842647 21 C 6.048877 2.199934 1.323592 12.300325 3.533916 22 C 2.314153 6.502305 7.984880 7.766179 4.791649 23 C 7.380607 5.253430 5.111361 14.449547 4.328439 24 C 2.458194 6.738492 8.669308 5.389345 5.515855 25 C 6.440568 1.321886 1.355359 11.802304 4.085026 26 C 3.736007 7.974109 9.820867 4.831785 6.818718 27 C 2.841284 6.461459 8.565815 4.832363 5.546654 28 C 4.873807 8.820732 10.747223 3.509321 7.911932 29 C 4.223882 7.475146 9.609220 3.509806 6.840809 30 C 5.069603 8.599202 10.651610 2.595181 7.922370 31 C 6.470751 9.730137 11.798182 1.159990 9.243842 32 H 3.327941 4.961093 5.978713 10.940102 2.140778 33 H 2.963387 2.720347 4.198943 9.367528 2.164663 34 H 3.990496 3.305011 3.917095 10.996990 2.197728 35 H 2.808320 5.334495 7.110455 9.347038 2.829893 36 H 4.068567 5.512295 6.830500 11.091532 2.771281 37 H 3.275066 6.411617 7.883653 10.194480 3.500351 38 H 3.769273 1.992705 4.082587 9.652291 1.934924 39 H 5.246851 3.540257 4.826752 11.463733 2.713359 40 H 7.577836 5.922266 5.387345 15.027077 4.725781 41 H 7.554696 5.218442 5.569684 13.929760 4.711382 42 H 6.374762 3.227741 2.152807 12.896342 3.924953 43 H 3.356706 7.350431 8.732270 7.730805 5.807812 44 H 7.161841 2.101101 2.150378 12.001016 4.923959 45 H 4.090994 8.430807 10.130999 5.633761 7.125993 46 H 2.472341 5.646331 7.817169 5.650043 4.743935 47 H 5.836483 9.801800 11.668843 3.492020 8.899846 48 H 4.856302 7.559579 9.747911 3.492521 7.153769 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526729 2.528223 0.000000 14 C 1.532140 3.910868 3.075603 0.000000 15 C 1.507521 2.900485 3.870880 2.495283 0.000000 16 C 3.167047 3.088356 1.393887 3.838222 4.492063 17 C 3.566951 3.638558 1.394847 3.628173 4.912570 18 C 3.672773 4.411348 5.890092 4.293261 2.217666 19 C 4.447828 4.387818 2.448940 4.861259 5.831787 20 C 4.744528 4.798100 2.438510 4.689344 6.168510 21 C 4.829742 2.528403 3.456384 6.032856 5.413932 22 C 3.915463 4.550952 6.181933 4.770531 2.436321 23 C 5.075477 5.073381 2.792502 5.193771 6.529318 24 C 4.940981 5.523092 7.020973 5.352696 3.585935 25 C 5.612394 3.475133 4.082720 6.531258 6.171738 26 C 6.160032 6.702649 8.326463 6.588454 4.722504 27 C 5.225789 5.709655 7.008720 5.442119 4.126391 28 C 7.353886 7.816218 9.424176 7.674007 5.972472 29 C 6.587168 6.979989 8.277183 6.709993 5.511086 30 C 7.538243 7.937765 9.403581 7.727650 6.302779 31 C 8.918951 9.261372 10.705304 9.041655 7.719889 32 H 1.093373 2.820530 2.635020 2.149406 2.110281 33 H 2.842355 1.091646 3.462441 4.184074 2.624482 34 H 2.746384 1.088996 2.863282 4.224672 3.072174 35 H 2.167523 4.191351 3.541645 1.090540 2.755534 36 H 2.171110 4.245547 2.704479 1.092564 3.447494 37 H 2.163683 4.706010 4.018139 1.092475 2.726296 38 H 3.224458 2.424210 2.713716 3.780610 3.754835 39 H 3.754466 3.880308 2.130389 3.633499 4.938753 40 H 5.160773 5.067974 3.424295 5.641899 6.474502 41 H 5.625561 5.706127 3.422494 5.392027 7.024175 42 H 4.987900 2.864176 3.752760 6.272077 5.568958 43 H 4.950324 5.421583 7.181499 5.813784 3.495962 44 H 6.467539 4.458241 4.880699 7.254562 7.021169 45 H 6.338565 6.920460 8.607297 6.861638 4.845978 46 H 4.582753 5.062403 6.147585 4.727636 3.726331 47 H 8.289232 8.741997 10.415479 8.629881 6.866069 48 H 7.054324 7.379453 8.512953 7.064557 6.144272 16 17 18 19 20 16 C 0.000000 17 C 2.370030 0.000000 18 C 6.630488 6.796656 0.000000 19 C 1.383863 2.783039 7.992231 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512028 4.146764 6.838782 4.231522 4.779860 22 C 6.655481 7.280585 1.367523 8.010887 8.550743 23 C 2.364915 2.384082 8.635223 1.385969 1.384973 24 C 7.900445 7.769712 1.475712 9.253972 9.142555 25 C 4.684206 4.172536 7.311513 5.295696 4.835376 26 C 9.124032 9.134250 2.510025 10.489311 10.501496 27 C 8.073555 7.529089 2.484006 9.380043 8.907227 28 C 10.313287 10.122985 3.780483 11.671264 11.503100 29 C 9.392322 8.694611 3.763632 10.680592 10.061100 30 C 10.434833 9.928076 4.269692 11.759571 11.305322 31 C 11.782556 11.147448 5.704860 13.092279 12.514233 32 H 2.751660 3.850931 4.310081 3.981700 4.821146 33 H 4.138220 4.472349 3.619445 5.461280 5.724323 34 H 2.923703 4.160192 4.698419 4.202710 5.157795 35 H 4.564624 3.834074 4.109981 5.586517 4.990261 36 H 3.376063 3.006289 5.356504 4.163003 3.855159 37 H 4.557579 4.631618 4.321705 5.526007 5.585390 38 H 3.997466 2.872515 4.912989 5.045489 4.186857 39 H 3.350781 1.082977 6.587302 3.865981 2.145395 40 H 2.151584 3.865424 8.647351 1.082440 3.409944 41 H 3.839248 2.163307 8.901994 3.399854 1.083114 42 H 3.413252 4.633363 7.090241 4.059845 5.146858 43 H 7.572758 8.317657 2.212348 8.917900 9.574974 44 H 5.568677 4.711571 8.037490 6.063687 5.265608 45 H 9.261984 9.535344 2.740329 10.627866 10.875428 46 H 7.296561 6.558259 2.673215 8.560891 7.928046 47 H 11.252671 11.158004 4.654811 12.618301 12.535834 48 H 9.717632 8.765315 4.630805 10.952059 10.099497 21 22 23 24 25 21 C 0.000000 22 C 6.887662 0.000000 23 C 4.793472 8.844202 0.000000 24 C 7.842631 2.537907 9.783342 0.000000 25 C 2.091263 7.716012 5.337625 8.015490 0.000000 26 C 8.968337 3.031610 11.090586 1.400527 9.218757 27 C 7.911395 3.763477 9.721493 1.400276 7.722426 28 C 9.998715 4.411700 12.189112 2.421695 10.037673 29 C 9.059118 4.946474 10.951830 2.422007 8.677596 30 C 10.040558 5.207960 12.127601 2.794165 9.793240 31 C 11.272514 6.619172 13.399293 4.229355 10.873768 32 H 4.832718 4.221125 4.846476 5.693970 5.970458 33 H 3.238989 3.841503 6.110584 4.617032 3.884520 34 H 2.644548 4.518946 5.146549 5.956908 4.136226 35 H 6.343382 4.880542 5.735472 4.918478 6.513519 36 H 6.019939 5.791777 4.337660 6.413293 6.495694 37 H 6.910567 4.657041 5.955721 5.393481 7.551912 38 H 3.704745 5.656239 5.087456 5.588541 3.184610 39 H 4.596163 7.261521 3.369174 7.389683 4.183271 40 H 4.721934 8.516098 2.161383 9.973608 6.026169 41 H 5.584373 9.420556 2.144243 9.811927 5.309310 42 H 1.080325 6.935341 4.875573 8.213217 3.150622 43 H 7.626676 1.079884 9.814445 2.942684 8.520597 44 H 3.135518 8.553149 5.900927 8.605614 1.080409 45 H 9.184106 2.744617 11.344260 2.162192 9.659297 46 H 7.221570 4.025464 8.807186 2.146568 6.913449 47 H 10.898892 5.074876 13.184648 3.404355 11.000249 48 H 9.326439 5.884764 11.093071 3.404982 8.706957 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803857 6.149270 8.073748 7.527738 8.391018 33 H 5.757237 4.827751 6.831797 6.066313 6.965003 34 H 7.023109 6.362074 8.230328 7.672137 8.516918 35 H 6.212271 4.762169 7.163622 5.942729 7.048687 36 H 7.669779 6.422960 8.738821 7.661628 8.736446 37 H 6.492529 5.654679 7.606973 6.901310 7.786437 38 H 6.948041 5.177537 7.789648 6.253839 7.489164 39 H 8.782721 6.971056 9.663705 8.043915 9.336457 40 H 11.150934 10.207244 12.381618 11.535049 12.558618 41 H 11.193668 9.449176 12.122519 10.524432 11.819344 42 H 9.270588 8.448006 10.383161 9.653351 10.557713 43 H 2.929513 4.299325 4.257944 5.300033 5.282918 44 H 9.812630 8.162010 10.524263 8.998069 10.152956 45 H 1.084263 3.402115 2.131757 3.872895 3.385113 46 H 3.392273 1.083462 3.871828 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797707 0.000000 33 H 8.279365 3.311507 0.000000 34 H 9.881207 2.593550 1.778255 0.000000 35 H 8.298038 3.058455 4.283605 4.731030 0.000000 36 H 10.024144 2.492619 4.743875 4.530643 1.775885 37 H 9.105343 2.474385 4.898075 4.856640 1.774421 38 H 8.656149 4.034877 2.572570 3.479096 3.481416 39 H 10.486862 4.306797 4.508518 4.617314 3.519987 40 H 13.918038 4.511796 6.141404 4.678097 6.462080 41 H 12.964700 5.797117 6.571481 6.157622 5.546169 42 H 11.837912 4.756418 3.632102 2.540626 6.742266 43 H 6.622839 5.156464 4.671889 5.293202 5.938642 44 H 11.138306 6.907501 4.774783 5.187891 7.120396 45 H 4.583639 6.828252 6.012004 7.076059 6.644533 46 H 4.597385 5.589716 4.282687 5.827070 3.960601 47 H 2.675785 8.947614 7.746410 9.088378 8.163696 48 H 2.675810 8.059893 6.517022 8.175177 6.188051 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979967 4.815643 0.000000 39 H 3.152179 4.691190 2.393736 0.000000 40 H 4.970903 6.179660 6.022943 4.948343 0.000000 41 H 4.520035 6.286684 4.733834 2.493973 4.298048 42 H 6.246024 7.042928 4.522104 5.254224 4.318622 43 H 6.830364 5.623657 6.644730 8.319359 9.355830 44 H 7.183402 8.308055 3.708463 4.557891 6.825076 45 H 7.949695 6.655173 7.500039 9.294450 11.201726 46 H 5.631453 5.100225 4.218919 5.944181 9.440396 47 H 9.706757 8.492930 8.835934 10.724551 13.291398 48 H 7.932039 7.349032 6.309189 8.009171 11.863798 41 42 43 44 45 41 H 0.000000 42 H 6.042085 0.000000 43 H 10.463762 7.606387 0.000000 44 H 5.539916 4.166540 9.360720 0.000000 45 H 11.637185 9.364451 2.295338 10.334896 0.000000 46 H 8.426033 7.827440 4.765927 7.322961 4.294904 47 H 13.175543 11.236736 4.714744 11.497092 2.454858 48 H 10.459997 10.014254 6.315961 8.904213 4.956924 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833750 0.0627201 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9428189243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9007016275 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 991. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1385. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1629 979. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000562 -0.000003494 -0.000002299 2 9 0.000000399 -0.000002266 -0.000000402 3 9 -0.000000316 0.000002010 0.000000462 4 8 -0.000000265 0.000001712 0.000000589 5 7 0.000000267 -0.000000919 0.000003298 6 7 0.000000035 -0.000000492 -0.000001586 7 7 -0.000000046 0.000000633 0.000004016 8 7 0.000000302 -0.000000664 0.000005622 9 7 -0.000000457 0.000001896 -0.000000500 10 6 -0.000000019 0.000000205 0.000000104 11 6 0.000000054 -0.000000518 -0.000001762 12 6 0.000000192 -0.000001317 0.000001475 13 6 -0.000000061 0.000000706 0.000000240 14 6 -0.000000284 0.000001147 -0.000003023 15 6 0.000000236 -0.000001136 -0.000001875 16 6 0.000000052 -0.000000585 0.000000053 17 6 -0.000000424 0.000002394 0.000000502 18 6 0.000000245 -0.000001514 -0.000001792 19 6 0.000000024 -0.000000158 -0.000000001 20 6 -0.000000513 0.000002863 0.000000668 21 6 0.000000284 -0.000001775 0.000004256 22 6 0.000000495 -0.000003184 -0.000002127 23 6 -0.000000260 0.000001580 0.000000358 24 6 0.000000065 -0.000000788 -0.000001550 25 6 0.000000055 0.000000603 0.000005526 26 6 0.000000279 -0.000001757 -0.000001978 27 6 -0.000000165 0.000000859 -0.000000808 28 6 0.000000164 -0.000000975 -0.000001802 29 6 -0.000000197 0.000001526 -0.000000550 30 6 -0.000000036 0.000000655 -0.000001080 31 6 -0.000000289 0.000001309 -0.000000735 32 1 0.000000181 -0.000001371 -0.000002134 33 1 0.000000312 -0.000001502 0.000001593 34 1 0.000000461 -0.000002558 0.000001124 35 1 -0.000000419 0.000002176 -0.000002724 36 1 -0.000000378 0.000001735 -0.000003038 37 1 -0.000000215 0.000000711 -0.000004415 38 1 -0.000000272 0.000001749 0.000001941 39 1 -0.000000576 0.000003374 0.000000786 40 1 0.000000195 -0.000001161 -0.000000198 41 1 -0.000000700 0.000004207 0.000000953 42 1 0.000000571 -0.000002848 0.000003745 43 1 0.000000696 -0.000004333 -0.000002316 44 1 -0.000000132 0.000001627 0.000006546 45 1 0.000000463 -0.000003017 -0.000002585 46 1 -0.000000299 0.000001588 -0.000000475 47 1 0.000000245 -0.000001781 -0.000002103 48 1 -0.000000511 0.000002848 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006546 RMS 0.000001799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000469 RMS 0.000000091 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= 1.82D-12 DEPred=-8.73D-12 R=-2.08D-01 Trust test=-2.08D-01 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00299 0.00370 0.00501 0.00507 0.00570 Eigenvalues --- 0.00834 0.01016 0.01205 0.01509 0.01514 Eigenvalues --- 0.01725 0.01857 0.01925 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02214 0.02222 0.02231 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02481 Eigenvalues --- 0.02517 0.02622 0.02793 0.03691 0.03981 Eigenvalues --- 0.05022 0.05179 0.05317 0.05522 0.05622 Eigenvalues --- 0.05701 0.06007 0.06400 0.06540 0.06965 Eigenvalues --- 0.08197 0.08433 0.08443 0.09335 0.12304 Eigenvalues --- 0.14649 0.15151 0.15514 0.15903 0.15979 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16110 0.16183 0.16482 0.16741 Eigenvalues --- 0.17353 0.19614 0.21587 0.22109 0.22216 Eigenvalues --- 0.22878 0.23162 0.23281 0.24086 0.24096 Eigenvalues --- 0.24649 0.24865 0.24941 0.25023 0.25118 Eigenvalues --- 0.25684 0.25888 0.26406 0.27012 0.28018 Eigenvalues --- 0.28793 0.29573 0.30119 0.31628 0.31923 Eigenvalues --- 0.32724 0.33306 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34714 0.34886 0.35033 0.35249 Eigenvalues --- 0.35492 0.35497 0.35580 0.35618 0.35674 Eigenvalues --- 0.35760 0.35808 0.36067 0.36078 0.36598 Eigenvalues --- 0.37165 0.40725 0.41773 0.42350 0.42701 Eigenvalues --- 0.43002 0.43758 0.44347 0.46094 0.46662 Eigenvalues --- 0.46775 0.47001 0.47647 0.47886 0.48030 Eigenvalues --- 0.48435 0.49327 0.50079 0.50643 0.52277 Eigenvalues --- 0.52599 0.53745 0.55726 0.56581 0.61417 Eigenvalues --- 0.63954 0.67740 1.33712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.93460661D-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: 0.48255 0.51745 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001026 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 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 -0.00000 0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 -0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 -0.00000 -0.00000 0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50123 0.00000 -0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 -0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 -0.00000 0.00000 2.05791 R24 2.63406 0.00000 0.00000 -0.00000 0.00000 2.63406 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 R30 2.62807 -0.00000 -0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.152625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763093 -1.701506 2.596195 2 9 0 -3.549681 -0.999364 1.766658 3 9 0 -6.991895 -0.956854 -1.398809 4 8 0 -0.814837 0.236280 -1.265804 5 7 0 -2.119005 2.019095 0.700536 6 7 0 1.555724 -1.052748 0.249912 7 7 0 -1.848825 2.725680 -0.421780 8 7 0 -3.658567 3.572140 0.623429 9 7 0 8.632972 0.990752 -1.670305 10 6 0 -1.514112 -0.222456 -0.134689 11 6 0 -0.878737 -1.580961 0.288758 12 6 0 -1.367008 0.817482 1.003852 13 6 0 -2.998754 -0.433063 -0.467697 14 6 0 -0.818917 -2.561948 -0.886632 15 6 0 0.489453 -1.408524 0.897806 16 6 0 -3.943043 -0.805872 0.487422 17 6 0 -3.470914 -0.247772 -1.767054 18 6 0 2.658954 -0.984322 1.074905 19 6 0 -5.286153 -0.988160 0.208305 20 6 0 -4.810086 -0.420065 -2.100252 21 6 0 -3.203559 2.529773 1.300435 22 6 0 2.417495 -1.300490 2.383284 23 6 0 -5.695428 -0.787354 -1.100542 24 6 0 3.953986 -0.573952 0.498526 25 6 0 -2.799147 3.644522 -0.422112 26 6 0 5.152187 -0.726531 1.207406 27 6 0 3.990369 -0.016906 -0.785666 28 6 0 6.357589 -0.323733 0.655656 29 6 0 5.190379 0.387395 -1.348976 30 6 0 6.379610 0.236360 -0.627129 31 6 0 7.625788 0.653288 -1.204177 32 1 0 -1.530274 -1.997727 1.061591 33 1 0 -0.312832 1.081532 1.107207 34 1 0 -1.734940 0.429391 1.952496 35 1 0 -0.160223 -2.178941 -1.666827 36 1 0 -1.815044 -2.714698 -1.308643 37 1 0 -0.436403 -3.527180 -0.546763 38 1 0 -1.012603 1.183107 -1.366277 39 1 0 -2.758082 0.032841 -2.532538 40 1 0 -5.983066 -1.274413 0.985510 41 1 0 -5.164005 -0.273795 -3.113407 42 1 0 -3.612863 2.120685 2.212696 43 1 0 3.102400 -1.307310 3.218154 44 1 0 -2.866821 4.390471 -1.200742 45 1 0 5.152727 -1.174241 2.194919 46 1 0 3.064061 0.097204 -1.335959 47 1 0 7.280619 -0.446657 1.210528 48 1 0 5.210014 0.820359 -2.342634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447601 0.000000 3 F 8.755251 4.676626 0.000000 4 O 4.599991 4.266381 6.292638 0.000000 5 N 5.073745 3.506358 6.083468 2.957326 0.000000 6 N 2.560116 5.326212 8.705703 3.094923 4.810709 7 N 5.960727 4.643073 6.400533 2.824645 1.353460 8 N 7.159206 4.713542 5.975978 4.773255 2.188183 9 N 9.348062 12.813677 15.748122 9.486514 11.058182 10 C 3.851101 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107472 6.372447 2.392302 3.829913 12 C 3.663085 2.940555 6.368705 2.407079 1.449611 13 C 5.014766 2.369928 4.133582 2.419604 2.855136 14 C 3.920867 4.115664 6.398774 2.823803 5.019490 15 C 1.745062 4.151737 7.838942 3.014591 4.311791 16 C 5.234196 1.352264 3.588337 3.734375 3.369418 17 C 6.251249 3.613616 3.610499 2.745961 3.613219 18 C 2.534356 6.247071 9.962876 4.363028 5.655931 19 C 6.542497 2.333222 2.343790 4.864659 4.395077 20 C 7.399935 4.108187 2.353817 4.133897 4.586484 21 C 5.942815 3.576587 5.813258 4.189473 1.340495 22 C 1.715573 6.006505 10.146868 5.111309 5.867804 23 C 7.497602 3.587481 1.341089 4.989519 4.889871 24 C 3.981632 7.621952 11.115701 5.148885 6.606506 25 C 7.097869 5.188419 6.301249 4.033040 2.089245 26 C 4.705683 8.724088 12.422726 6.530632 7.788814 27 C 4.968921 8.020719 11.039455 4.835767 6.608975 28 C 6.079666 9.992237 13.521479 7.446430 8.794516 29 C 6.287189 9.381840 12.256316 6.007693 7.764667 30 C 6.759468 10.288248 13.446799 7.222741 8.784492 31 C 8.190511 11.681106 14.707382 8.451145 10.022692 32 H 2.775300 2.360477 6.079991 3.304452 4.075761 33 H 3.334667 3.904125 7.419233 2.568587 2.075251 34 H 3.345929 2.317146 6.386588 3.352810 2.059628 35 H 4.387917 4.966755 6.945291 2.534291 5.202379 36 H 4.787600 3.925406 5.467900 3.116171 5.151504 37 H 3.827540 4.629716 7.092745 3.850177 5.928581 38 H 5.212991 4.584237 6.350781 0.972465 2.488919 39 H 6.458370 4.491677 4.493330 2.328562 3.847908 40 H 6.948912 2.570449 2.608363 5.836197 5.085211 41 H 8.352749 5.191101 2.597613 4.752797 5.392173 42 H 5.822819 3.152404 5.825124 4.845605 2.128041 43 H 2.452464 6.815560 11.105583 6.150878 6.683296 44 H 8.043953 6.190483 6.756430 4.633807 3.130097 45 H 4.439360 8.714694 12.667043 7.041164 8.081378 46 H 4.898127 7.387170 10.111243 3.882025 5.891108 47 H 6.780328 10.858644 14.518043 8.493234 9.731030 48 H 7.108230 9.845300 12.366725 6.148134 8.025732 6 7 8 9 10 6 N 0.000000 7 N 5.130170 0.000000 8 N 6.979823 2.254800 0.000000 9 N 7.612527 10.697517 12.767408 0.000000 10 C 3.203310 2.980933 4.424070 10.334085 0.000000 11 C 2.491409 4.471364 5.864632 10.046107 1.558379 12 C 3.550852 2.430184 3.603346 10.352814 1.548996 13 C 4.652122 3.361860 4.203280 11.780092 1.536037 14 C 3.034524 5.407014 6.926105 10.127883 2.553808 15 C 1.297412 4.929553 6.487555 8.869534 2.546974 16 C 5.509428 4.205266 4.389353 12.885644 2.574316 17 C 5.475695 3.644497 4.510139 12.167472 2.548398 18 C 1.379280 6.026960 7.802323 6.864838 4.411126 19 C 6.842308 5.099494 4.859805 14.184051 3.864225 20 C 6.815211 4.634874 4.968113 13.523723 3.842647 21 C 6.048870 2.199934 1.323593 12.300299 3.533918 22 C 2.314153 6.502301 7.984870 7.766178 4.791647 23 C 7.380607 5.253426 5.111367 14.449545 4.328439 24 C 2.458194 6.738483 8.669293 5.389345 5.515851 25 C 6.440564 1.321886 1.355359 11.802281 4.085027 26 C 3.736008 7.974094 9.820844 4.831785 6.818713 27 C 2.841283 6.461453 8.565805 4.832362 5.546651 28 C 4.873808 8.820715 10.747197 3.509321 7.911927 29 C 4.223881 7.475136 9.609206 3.509806 6.840805 30 C 5.069603 8.599188 10.651588 2.595181 7.922365 31 C 6.470751 9.730120 11.798157 1.159990 9.243837 32 H 3.327941 4.961093 5.978715 10.940102 2.140779 33 H 2.963378 2.720349 4.198941 9.367510 2.164663 34 H 3.990489 3.305011 3.917095 10.996973 2.197729 35 H 2.808322 5.334494 7.110458 9.347044 2.829893 36 H 4.068568 5.512294 6.830506 11.091538 2.771281 37 H 3.275069 6.411616 7.883656 10.194490 3.500352 38 H 3.769273 1.992705 4.082589 9.652282 1.934923 39 H 5.246851 3.540259 4.826763 11.463732 2.713359 40 H 7.577836 5.922259 5.387344 15.027072 4.725781 41 H 7.554697 5.218441 5.569696 13.929760 4.711382 42 H 6.374754 3.227741 2.152807 12.896315 3.924956 43 H 3.356706 7.350426 8.732257 7.730805 5.807810 44 H 7.161838 2.101101 2.150378 12.000993 4.923960 45 H 4.090995 8.430790 10.130973 5.633760 7.125989 46 H 2.472339 5.646331 7.817167 5.650043 4.743933 47 H 5.836484 9.801780 11.668813 3.492020 8.899841 48 H 4.856301 7.559572 9.747900 3.492521 7.153765 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526730 2.528223 0.000000 14 C 1.532140 3.910867 3.075605 0.000000 15 C 1.507521 2.900482 3.870880 2.495283 0.000000 16 C 3.167049 3.088355 1.393887 3.838227 4.492063 17 C 3.566951 3.638559 1.394847 3.628174 4.912569 18 C 3.672773 4.411339 5.890090 4.293264 2.217666 19 C 4.447830 4.387817 2.448940 4.861264 5.831787 20 C 4.744529 4.798101 2.438510 4.689346 6.168510 21 C 4.829744 2.528403 3.456390 6.032860 5.413929 22 C 3.915463 4.550946 6.181931 4.770533 2.436321 23 C 5.075478 5.073381 2.792502 5.193775 6.529319 24 C 4.940981 5.523081 7.020971 5.352700 3.585934 25 C 5.612395 3.475133 4.082722 6.531260 6.171737 26 C 6.160034 6.702635 8.326459 6.588461 4.722505 27 C 5.225787 5.709647 7.008718 5.442119 4.126390 28 C 7.353888 7.816202 9.424173 7.674014 5.972473 29 C 6.587167 6.979979 8.277180 6.709994 5.511085 30 C 7.538244 7.937752 9.403577 7.727656 6.302779 31 C 8.918951 9.261357 10.705300 9.041660 7.719889 32 H 1.093373 2.820531 2.635020 2.149406 2.110281 33 H 2.842354 1.091646 3.462440 4.184072 2.624479 34 H 2.746384 1.088996 2.863282 4.224672 3.072170 35 H 2.167523 4.191350 3.541647 1.090540 2.755534 36 H 2.171110 4.245547 2.704482 1.092564 3.447494 37 H 2.163683 4.706010 4.018141 1.092475 2.726297 38 H 3.224458 2.424210 2.713714 3.780609 3.754836 39 H 3.754464 3.880310 2.130389 3.633496 4.938752 40 H 5.160776 5.067973 3.424295 5.641905 6.474502 41 H 5.625560 5.706128 3.422494 5.392028 7.024175 42 H 4.987902 2.864176 3.752767 6.272082 5.568954 43 H 4.950324 5.421576 7.181496 5.813786 3.495962 44 H 6.467541 4.458242 4.880700 7.254564 7.021169 45 H 6.338567 6.920444 8.607294 6.861648 4.845979 46 H 4.582751 5.062400 6.147584 4.727632 3.726330 47 H 8.289234 8.741980 10.415475 8.629890 6.866069 48 H 7.054322 7.379444 8.512951 7.064556 6.144271 16 17 18 19 20 16 C 0.000000 17 C 2.370030 0.000000 18 C 6.630486 6.796655 0.000000 19 C 1.383863 2.783039 7.992229 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512030 4.146773 6.838771 4.231524 4.779869 22 C 6.655478 7.280583 1.367523 8.010885 8.550741 23 C 2.364915 2.384082 8.635222 1.385969 1.384973 24 C 7.900442 7.769710 1.475712 9.253970 9.142554 25 C 4.684203 4.172541 7.311506 5.295693 4.835380 26 C 9.124028 9.134249 2.510025 10.489308 10.501495 27 C 8.073552 7.529088 2.484006 9.380041 8.907226 28 C 10.313282 10.122983 3.780483 11.671260 11.503099 29 C 9.392319 8.694609 3.763632 10.680590 10.061099 30 C 10.434829 9.928074 4.269692 11.759567 11.305322 31 C 11.782551 11.147446 5.704860 13.092275 12.514232 32 H 2.751662 3.850930 4.310081 3.981701 4.821145 33 H 4.138220 4.472350 3.619435 5.461279 5.724324 34 H 2.923703 4.160194 4.698409 4.202710 5.157797 35 H 4.564629 3.834076 4.109984 5.586523 4.990263 36 H 3.376069 3.006289 5.356506 4.163011 3.855161 37 H 4.557585 4.631618 4.321709 5.526013 5.585391 38 H 3.997464 2.872513 4.912987 5.045487 4.186856 39 H 3.350781 1.082977 6.587301 3.865981 2.145395 40 H 2.151584 3.865424 8.647349 1.082440 3.409944 41 H 3.839248 2.163307 8.901994 3.399854 1.083114 42 H 3.413258 4.633373 7.090227 4.059852 5.146870 43 H 7.572755 8.317655 2.212348 8.917896 9.574972 44 H 5.568674 4.711574 8.037484 6.063683 5.265610 45 H 9.261980 9.535343 2.740329 10.627863 10.875428 46 H 7.296559 6.558258 2.673215 8.560890 7.928045 47 H 11.252666 11.158002 4.654811 12.618297 12.535833 48 H 9.717629 8.765313 4.630805 10.952057 10.099496 21 22 23 24 25 21 C 0.000000 22 C 6.887651 0.000000 23 C 4.793478 8.844200 0.000000 24 C 7.842616 2.537907 9.783341 0.000000 25 C 2.091263 7.716006 5.337625 8.015479 0.000000 26 C 8.968315 3.031609 11.090585 1.400527 9.218739 27 C 7.911384 3.763478 9.721492 1.400276 7.722418 28 C 9.998690 4.411700 12.189110 2.421695 10.037651 29 C 9.059104 4.946474 10.951829 2.422007 8.677585 30 C 10.040537 5.207960 12.127599 2.794165 9.793221 31 C 11.272491 6.619172 13.399291 4.229355 10.873747 32 H 4.832721 4.221125 4.846476 5.693970 5.970460 33 H 3.238988 3.841496 6.110583 4.617019 3.884520 34 H 2.644547 4.518936 5.146550 5.956896 4.136226 35 H 6.343384 4.880544 5.735476 4.918482 6.513521 36 H 6.019945 5.791778 4.337665 6.413296 6.495697 37 H 6.910570 4.657044 5.955725 5.393488 7.551914 38 H 3.704747 5.656238 5.087453 5.588538 3.184611 39 H 4.596172 7.261520 3.369174 7.389682 4.183279 40 H 4.721934 8.516095 2.161383 9.973605 6.026164 41 H 5.584383 9.420555 2.144243 9.811928 5.309316 42 H 1.080325 6.935327 4.875583 8.213200 3.150623 43 H 7.626663 1.079884 9.814442 2.942684 8.520589 44 H 3.135518 8.553144 5.900925 8.605603 1.080409 45 H 9.184081 2.744615 11.344259 2.162192 9.659277 46 H 7.221567 4.025465 8.807185 2.146568 6.913449 47 H 10.898863 5.074875 13.184646 3.404355 11.000224 48 H 9.326428 5.884765 11.093070 3.404981 8.706949 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803858 6.149269 8.073749 7.527737 8.391019 33 H 5.757219 4.827740 6.831778 6.066300 6.964986 34 H 7.023093 6.362065 8.230311 7.672127 8.516904 35 H 6.212279 4.762169 7.163630 5.942731 7.048693 36 H 7.669786 6.422960 8.738828 7.661629 8.736451 37 H 6.492540 5.654681 7.606985 6.901313 7.786446 38 H 6.948035 5.177535 7.789641 6.253834 7.489158 39 H 8.782720 6.971056 9.663704 8.043914 9.336456 40 H 11.150931 10.207242 12.381614 11.535047 12.558615 41 H 11.193668 9.449176 12.122519 10.524432 11.819344 42 H 9.270564 8.447994 10.383134 9.653335 10.557690 43 H 2.929512 4.299327 4.257943 5.300034 5.282918 44 H 9.812613 8.162004 10.524242 8.998059 10.152938 45 H 1.084263 3.402115 2.131757 3.872895 3.385113 46 H 3.392273 1.083462 3.871828 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797707 0.000000 33 H 8.279347 3.311508 0.000000 34 H 9.881192 2.593551 1.778255 0.000000 35 H 8.298044 3.058455 4.283601 4.731029 0.000000 36 H 10.024149 2.492619 4.743874 4.530645 1.775885 37 H 9.105352 2.474385 4.898073 4.856640 1.774421 38 H 8.656141 4.034877 2.572570 3.479096 3.481414 39 H 10.486861 4.306795 4.508519 4.617316 3.519986 40 H 13.918034 4.511799 6.141403 4.678096 6.462087 41 H 12.964700 5.797116 6.571482 6.157624 5.546171 42 H 11.837887 4.756421 3.632100 2.540625 6.742270 43 H 6.622840 5.156463 4.671882 5.293192 5.938644 44 H 11.138285 6.907502 4.774784 5.187891 7.120398 45 H 4.583639 6.828255 6.011986 7.076041 6.644542 46 H 4.597385 5.589714 4.282683 5.827066 3.960595 47 H 2.675785 8.947616 7.746388 9.088359 8.163706 48 H 2.675810 8.059891 6.517012 8.175169 6.188050 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979965 4.815643 0.000000 39 H 3.152176 4.691188 2.393736 0.000000 40 H 4.970912 6.179667 6.022940 4.948343 0.000000 41 H 4.520036 6.286684 4.733832 2.493973 4.298048 42 H 6.246032 7.042932 4.522107 5.254235 4.318627 43 H 6.830366 5.623660 6.644730 8.319358 9.355826 44 H 7.183405 8.308057 3.708464 4.557899 6.825070 45 H 7.949704 6.655187 7.500033 9.294450 11.201723 46 H 5.631448 5.100220 4.218921 5.944181 9.440395 47 H 9.706766 8.492945 8.835925 10.724550 13.291393 48 H 7.932037 7.349033 6.309186 8.009170 11.863796 41 42 43 44 45 41 H 0.000000 42 H 6.042098 0.000000 43 H 10.463760 7.606370 0.000000 44 H 5.539920 4.166540 9.360713 0.000000 45 H 11.637186 9.364424 2.295334 10.334877 0.000000 46 H 8.426033 7.827435 4.765929 7.322962 4.294904 47 H 13.175544 11.236705 4.714742 11.497067 2.454857 48 H 10.459997 10.014242 6.315962 8.904205 4.956924 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833749 0.0627201 0.0596629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9431821358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9010648430 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 818. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 818. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 3175 2860. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003457 -0.000002283 2 9 0.000000385 -0.000002275 -0.000000423 3 9 -0.000000321 0.000001985 0.000000447 4 8 -0.000000257 0.000001643 0.000000584 5 7 0.000000247 -0.000000837 0.000003200 6 7 0.000000192 -0.000000363 -0.000001671 7 7 0.000000099 0.000000741 0.000004166 8 7 0.000000183 -0.000000821 0.000005596 9 7 -0.000000269 0.000001903 -0.000000598 10 6 0.000000001 0.000000198 0.000000148 11 6 0.000000037 -0.000000398 -0.000001764 12 6 0.000000252 -0.000001310 0.000001515 13 6 -0.000000072 0.000000671 0.000000252 14 6 -0.000000267 0.000001138 -0.000003063 15 6 0.000000028 -0.000001270 -0.000001753 16 6 0.000000072 -0.000000600 0.000000085 17 6 -0.000000479 0.000002419 0.000000492 18 6 0.000000330 -0.000001521 -0.000001709 19 6 0.000000015 -0.000000196 0.000000005 20 6 -0.000000495 0.000002872 0.000000681 21 6 0.000000262 -0.000001658 0.000004182 22 6 0.000000498 -0.000003200 -0.000002243 23 6 -0.000000250 0.000001573 0.000000346 24 6 0.000000068 -0.000000800 -0.000001520 25 6 0.000000063 0.000000521 0.000005566 26 6 0.000000189 -0.000001752 -0.000002029 27 6 -0.000000175 0.000000869 -0.000000745 28 6 0.000000158 -0.000001119 -0.000001724 29 6 -0.000000330 0.000001618 -0.000000583 30 6 -0.000000127 0.000000591 -0.000001032 31 6 -0.000000284 0.000001359 -0.000000734 32 1 0.000000178 -0.000001379 -0.000002153 33 1 0.000000295 -0.000001469 0.000001604 34 1 0.000000459 -0.000002579 0.000001102 35 1 -0.000000430 0.000002168 -0.000002713 36 1 -0.000000376 0.000001736 -0.000003036 37 1 -0.000000215 0.000000697 -0.000004410 38 1 -0.000000261 0.000001810 0.000001917 39 1 -0.000000554 0.000003404 0.000000794 40 1 0.000000207 -0.000001185 -0.000000196 41 1 -0.000000700 0.000004213 0.000000953 42 1 0.000000547 -0.000002867 0.000003720 43 1 0.000000687 -0.000004357 -0.000002324 44 1 -0.000000136 0.000001625 0.000006551 45 1 0.000000487 -0.000003064 -0.000002622 46 1 -0.000000287 0.000001667 -0.000000447 47 1 0.000000286 -0.000001855 -0.000002142 48 1 -0.000000498 0.000002911 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006551 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000078 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= 1.36D-12 DEPred=-1.15D-11 R=-1.18D-01 Trust test=-1.18D-01 RLast= 2.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00299 0.00370 0.00501 0.00507 0.00570 Eigenvalues --- 0.00834 0.01016 0.01205 0.01509 0.01514 Eigenvalues --- 0.01725 0.01857 0.01925 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02214 0.02222 0.02231 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02481 Eigenvalues --- 0.02517 0.02622 0.02793 0.03691 0.03981 Eigenvalues --- 0.05022 0.05179 0.05317 0.05522 0.05622 Eigenvalues --- 0.05701 0.06007 0.06400 0.06540 0.06965 Eigenvalues --- 0.08197 0.08433 0.08443 0.09335 0.12304 Eigenvalues --- 0.14649 0.15151 0.15514 0.15903 0.15979 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16110 0.16183 0.16482 0.16741 Eigenvalues --- 0.17353 0.19614 0.21587 0.22109 0.22216 Eigenvalues --- 0.22878 0.23162 0.23281 0.24086 0.24096 Eigenvalues --- 0.24649 0.24865 0.24941 0.25023 0.25118 Eigenvalues --- 0.25684 0.25888 0.26406 0.27012 0.28018 Eigenvalues --- 0.28793 0.29573 0.30119 0.31628 0.31923 Eigenvalues --- 0.32724 0.33306 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34714 0.34886 0.35033 0.35249 Eigenvalues --- 0.35492 0.35497 0.35580 0.35618 0.35674 Eigenvalues --- 0.35760 0.35808 0.36067 0.36078 0.36598 Eigenvalues --- 0.37165 0.40725 0.41773 0.42350 0.42701 Eigenvalues --- 0.43002 0.43758 0.44347 0.46094 0.46662 Eigenvalues --- 0.46775 0.47001 0.47647 0.47886 0.48030 Eigenvalues --- 0.48435 0.49327 0.50079 0.50643 0.52277 Eigenvalues --- 0.52599 0.53745 0.55726 0.56581 0.61417 Eigenvalues --- 0.63954 0.67740 1.33712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.47582420D-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= 2.98670415D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004953 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 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.84880 0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63406 0.00000 0.00000 -0.00000 -0.00000 2.63406 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 -0.00000 -0.00000 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 0.00000 0.00000 -0.00000 -0.00000 1.79123 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 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91076 -0.00000 0.00000 -0.00000 -0.00000 1.91076 A14 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 -0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 -0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 -0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 -0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 -0.00000 0.00000 -0.00000 -0.00000 1.91847 A33 1.90018 0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 0.00000 0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18401 -0.00000 0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06015 -0.00000 0.00000 0.00000 0.00000 2.06015 A44 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A45 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A46 2.07385 -0.00000 0.00000 -0.00000 -0.00000 2.07385 A47 2.20548 0.00000 0.00000 0.00000 0.00000 2.20548 A48 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 A49 2.11168 -0.00000 0.00000 -0.00000 -0.00000 2.11168 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A53 2.09686 -0.00000 0.00000 -0.00000 -0.00000 2.09686 A54 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21416 0.00000 0.00000 -0.00000 -0.00000 2.21416 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11087 -0.00000 0.00000 -0.00000 -0.00000 2.11087 A59 2.25125 -0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08399 -0.00000 0.00000 -0.00000 -0.00000 2.08398 A62 2.13095 0.00000 0.00000 0.00000 0.00000 2.13095 A63 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A64 2.08475 -0.00000 0.00000 -0.00000 -0.00000 2.08475 A65 2.07751 0.00000 0.00000 -0.00000 -0.00000 2.07751 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12366 -0.00000 0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 -0.00000 0.00000 -0.00000 -0.00000 2.15687 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A71 2.07408 -0.00000 0.00000 -0.00000 -0.00000 2.07408 A72 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A73 2.07771 -0.00000 0.00000 0.00000 0.00000 2.07771 A74 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A75 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A76 2.09904 0.00000 0.00000 -0.00000 -0.00000 2.09904 A77 2.09560 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D11 1.05835 -0.00000 0.00000 -0.00002 -0.00002 1.05833 D12 3.12151 -0.00000 0.00000 -0.00002 -0.00002 3.12149 D13 1.97331 -0.00000 0.00000 -0.00003 -0.00003 1.97328 D14 -2.22355 -0.00000 0.00000 -0.00003 -0.00003 -2.22358 D15 -0.16039 -0.00000 0.00000 -0.00003 -0.00003 -0.16043 D16 -0.01601 0.00000 0.00000 -0.00000 -0.00000 -0.01601 D17 3.13210 -0.00000 0.00000 0.00000 0.00000 3.13210 D18 -3.02901 0.00000 0.00000 0.00001 0.00001 -3.02899 D19 0.11910 0.00000 0.00000 0.00002 0.00002 0.11912 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00636 D21 -3.13802 0.00000 0.00000 0.00001 0.00001 -3.13801 D22 0.00216 -0.00000 0.00000 -0.00000 -0.00000 0.00216 D23 -3.12640 -0.00000 0.00000 -0.00001 -0.00001 -3.12641 D24 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D25 3.13551 0.00000 0.00000 -0.00000 -0.00000 3.13551 D26 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13407 0.00000 0.00000 -0.00000 -0.00000 -3.13407 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 -0.92099 -0.00000 0.00000 -0.00002 -0.00002 -0.92101 D31 1.25066 -0.00000 0.00000 -0.00002 -0.00002 1.25064 D32 -2.98687 -0.00000 0.00000 -0.00002 -0.00002 -2.98689 D33 -2.99179 -0.00000 0.00000 -0.00002 -0.00002 -2.99181 D34 -0.82015 -0.00000 0.00000 -0.00002 -0.00002 -0.82017 D35 1.22551 -0.00000 0.00000 -0.00002 -0.00002 1.22549 D36 1.17503 -0.00000 0.00000 -0.00002 -0.00002 1.17502 D37 -2.93651 -0.00000 0.00000 -0.00002 -0.00002 -2.93653 D38 -0.89085 0.00000 0.00000 -0.00002 -0.00002 -0.89087 D39 1.23023 -0.00000 0.00000 -0.00001 -0.00001 1.23022 D40 -0.85392 -0.00000 0.00000 -0.00000 -0.00000 -0.85392 D41 -2.96111 -0.00000 0.00000 -0.00000 -0.00000 -2.96111 D42 -2.99817 0.00000 0.00000 -0.00000 -0.00000 -2.99817 D43 1.20087 0.00000 0.00000 -0.00000 -0.00000 1.20087 D44 -0.90632 0.00000 0.00000 -0.00000 -0.00000 -0.90632 D45 -0.88797 -0.00000 0.00000 -0.00001 -0.00001 -0.88798 D46 -2.97212 -0.00000 0.00000 -0.00000 -0.00000 -2.97213 D47 1.20388 -0.00000 0.00000 -0.00001 -0.00001 1.20387 D48 -3.07138 -0.00000 0.00000 -0.00002 -0.00002 -3.07140 D49 0.06379 -0.00000 0.00000 -0.00002 -0.00002 0.06377 D50 1.14895 -0.00000 0.00000 -0.00002 -0.00002 1.14893 D51 -1.99906 -0.00000 0.00000 -0.00002 -0.00002 -1.99908 D52 -0.96975 -0.00000 0.00000 -0.00002 -0.00002 -0.96976 D53 2.16543 -0.00000 0.00000 -0.00002 -0.00002 2.16541 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98381 0.00000 0.00000 -0.00000 -0.00000 -0.98381 D56 -3.07151 0.00000 0.00000 -0.00000 -0.00000 -3.07152 D57 -1.07249 -0.00000 0.00000 -0.00000 -0.00000 -1.07249 D58 3.10833 -0.00000 0.00000 -0.00000 -0.00000 3.10832 D59 1.02062 -0.00000 0.00000 -0.00000 -0.00000 1.02062 D60 -3.12412 -0.00000 0.00000 -0.00000 -0.00000 -3.12413 D61 1.05669 -0.00000 0.00000 -0.00000 -0.00000 1.05669 D62 -1.03101 -0.00000 0.00000 -0.00000 -0.00000 -1.03101 D63 1.93006 0.00000 0.00000 -0.00002 -0.00002 1.93004 D64 -1.22216 -0.00000 0.00000 -0.00002 -0.00002 -1.22218 D65 -2.17094 0.00000 0.00000 -0.00002 -0.00002 -2.17096 D66 0.96003 -0.00000 0.00000 -0.00002 -0.00002 0.96001 D67 -0.10469 -0.00000 0.00000 -0.00002 -0.00002 -0.10471 D68 3.02628 -0.00000 0.00000 -0.00002 -0.00002 3.02625 D69 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D70 3.13090 0.00000 0.00000 0.00000 0.00000 3.13091 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 -3.13281 -0.00000 0.00000 -0.00000 -0.00000 -3.13281 D74 0.01622 -0.00000 0.00000 0.00000 0.00000 0.01622 D75 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13139 -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 -0.00675 0.00000 0.00000 -0.00000 -0.00000 -0.00675 D85 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12333 -0.00000 0.00000 -0.00000 -0.00000 -3.12333 D87 3.13044 0.00000 0.00000 0.00001 0.00001 3.13045 D88 0.00409 0.00000 0.00000 0.00001 0.00001 0.00409 D89 -2.92630 0.00000 0.00000 0.00002 0.00002 -2.92628 D90 0.21693 0.00000 0.00000 0.00001 0.00001 0.21694 D91 0.22998 0.00000 0.00000 0.00001 0.00001 0.22999 D92 -2.90998 -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 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D96 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D97 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13064 -0.00000 0.00000 -0.00001 -0.00001 -3.13064 D102 0.02405 -0.00000 0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 -0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11916 0.00000 0.00000 0.00000 0.00000 -3.11916 D105 3.13281 0.00000 0.00000 0.00001 0.00001 3.13281 D106 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00720 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13695 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.12347 -0.00000 0.00000 -0.00000 -0.00000 3.12347 D112 -0.01142 -0.00000 0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 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 0.000050 0.000004 NO Predicted change in Energy=-4.051636D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763105 -1.701440 2.596218 2 9 0 -3.549691 -0.999421 1.766641 3 9 0 -6.991871 -0.956903 -1.398864 4 8 0 -0.814831 0.236324 -1.265766 5 7 0 -2.119052 2.019107 0.700565 6 7 0 1.555734 -1.052721 0.249923 7 7 0 -1.848843 2.725714 -0.421731 8 7 0 -3.658651 3.572113 0.623414 9 7 0 8.633004 0.990632 -1.670366 10 6 0 -1.514116 -0.222431 -0.134665 11 6 0 -0.878728 -1.580930 0.288779 12 6 0 -1.367046 0.817501 1.003887 13 6 0 -2.998750 -0.433056 -0.467695 14 6 0 -0.818900 -2.561915 -0.886611 15 6 0 0.489462 -1.408482 0.897825 16 6 0 -3.943043 -0.805907 0.487404 17 6 0 -3.470901 -0.247741 -1.767053 18 6 0 2.658966 -0.984290 1.074913 19 6 0 -5.286146 -0.988215 0.208268 20 6 0 -4.810066 -0.420051 -2.100269 21 6 0 -3.203645 2.529748 1.300424 22 6 0 2.417508 -1.300437 2.383297 23 6 0 -5.695411 -0.787384 -1.100578 24 6 0 3.954002 -0.573945 0.498523 25 6 0 -2.799189 3.644531 -0.422090 26 6 0 5.152205 -0.726541 1.207395 27 6 0 3.990385 -0.016912 -0.785675 28 6 0 6.357611 -0.323773 0.655631 29 6 0 5.190400 0.387359 -1.348998 30 6 0 6.379633 0.236306 -0.627160 31 6 0 7.625816 0.653199 -1.204224 32 1 0 -1.530260 -1.997703 1.061612 33 1 0 -0.312876 1.081565 1.107264 34 1 0 -1.734991 0.429397 1.952520 35 1 0 -0.160213 -2.178900 -1.666809 36 1 0 -1.815027 -2.714677 -1.308619 37 1 0 -0.436373 -3.527143 -0.546745 38 1 0 -1.012597 1.183153 -1.366228 39 1 0 -2.758066 0.032904 -2.532522 40 1 0 -5.983061 -1.274502 0.985459 41 1 0 -5.163977 -0.273762 -3.113424 42 1 0 -3.612976 2.120638 2.212663 43 1 0 3.102415 -1.307249 3.218166 44 1 0 -2.866849 4.390489 -1.200712 45 1 0 5.152744 -1.174242 2.194912 46 1 0 3.064076 0.097211 -1.335962 47 1 0 7.280642 -0.446713 1.210496 48 1 0 5.210035 0.820314 -2.342660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447610 0.000000 3 F 8.755265 4.676626 0.000000 4 O 4.599971 4.266382 6.292641 0.000000 5 N 5.073736 3.506388 6.083469 2.957324 0.000000 6 N 2.560116 5.326222 8.705701 3.094920 4.810744 7 N 5.960702 4.643112 6.400562 2.824648 1.353460 8 N 7.159206 4.713572 5.975948 4.773238 2.188183 9 N 9.348064 12.813718 15.748121 9.486531 11.058290 10 C 3.851094 2.891754 5.669519 1.406714 2.467397 11 C 2.834503 3.107454 6.372446 2.392302 3.829913 12 C 3.663076 2.940568 6.368703 2.407080 1.449612 13 C 5.014769 2.369928 4.133583 2.419605 2.855136 14 C 3.920874 4.115623 6.398753 2.823812 5.019490 15 C 1.745062 4.151739 7.838945 3.014581 4.311801 16 C 5.234205 1.352264 3.588337 3.734376 3.369434 17 C 6.251254 3.613616 3.610499 2.745963 3.613202 18 C 2.534356 6.247091 9.962880 4.363021 5.655969 19 C 6.542509 2.333222 2.343790 4.864661 4.395091 20 C 7.399944 4.108187 2.353817 4.133899 4.586471 21 C 5.942822 3.576610 5.813222 4.189458 1.340496 22 C 1.715573 6.006525 10.146880 5.111293 5.867822 23 C 7.497614 3.587480 1.341089 4.989521 4.889872 24 C 3.981632 7.621979 11.115704 5.148885 6.606567 25 C 7.097853 5.188457 6.301259 4.033031 2.089245 26 C 4.705683 8.724117 12.422730 6.530632 7.788879 27 C 4.968921 8.020748 11.039454 4.835776 6.609047 28 C 6.079666 9.992271 13.521482 7.446436 8.794596 29 C 6.287189 9.381874 12.256314 6.007706 7.764753 30 C 6.759468 10.288284 13.446799 7.222752 8.784582 31 C 8.190512 11.681145 14.707382 8.451159 10.022793 32 H 2.775303 2.360452 6.080000 3.304452 4.075757 33 H 3.334641 3.904133 7.419232 2.568592 2.075250 34 H 3.345937 2.317156 6.386579 3.352811 2.059629 35 H 4.387925 4.966720 6.945259 2.534298 5.202381 36 H 4.787605 3.925352 5.467873 3.116190 5.151501 37 H 3.827552 4.629674 7.092728 3.850183 5.928581 38 H 5.212961 4.584249 6.350797 0.972465 2.488914 39 H 6.458372 4.491678 4.493329 2.328564 3.847881 40 H 6.948926 2.570448 2.608364 5.836198 5.085232 41 H 8.352758 5.191101 2.597613 4.752798 5.392154 42 H 5.822841 3.152413 5.825059 4.845588 2.128041 43 H 2.452464 6.815585 11.105599 6.150861 6.683314 44 H 8.043932 6.190524 6.756454 4.633799 3.130097 45 H 4.439360 8.714721 12.667049 7.041161 8.081434 46 H 4.898127 7.387196 10.111240 3.882035 5.891175 47 H 6.780329 10.858679 14.518047 8.493239 9.731113 48 H 7.108231 9.845334 12.366720 6.148151 8.025824 6 7 8 9 10 6 N 0.000000 7 N 5.130188 0.000000 8 N 6.979856 2.254800 0.000000 9 N 7.612525 10.697603 12.767546 0.000000 10 C 3.203322 2.980941 4.424057 10.334115 0.000000 11 C 2.491409 4.471368 5.864623 10.046105 1.558378 12 C 3.550892 2.430183 3.603345 10.352903 1.548996 13 C 4.652127 3.361879 4.203257 11.780111 1.536037 14 C 3.034512 5.407025 6.926086 10.127850 2.553808 15 C 1.297412 4.929551 6.487563 8.869533 2.546975 16 C 5.509434 4.205300 4.389355 12.885669 2.574316 17 C 5.475696 3.644503 4.510085 12.167474 2.548399 18 C 1.379280 6.026974 7.802368 6.864838 4.411136 19 C 6.842311 5.099532 4.859803 14.184070 3.864225 20 C 6.815210 4.634886 4.968056 13.523719 3.842647 21 C 6.048911 2.199934 1.323592 12.300436 3.533904 22 C 2.314152 6.502293 7.984900 7.766180 4.791649 23 C 7.380607 5.253454 5.111336 14.449549 4.328439 24 C 2.458194 6.738518 8.669364 5.389345 5.515868 25 C 6.440585 1.321886 1.355359 11.802389 4.085024 26 C 3.736007 7.974132 9.820928 4.831786 6.818730 27 C 2.841283 6.461504 8.565885 4.832362 5.546674 28 C 4.873806 8.820769 10.747301 3.509321 7.911948 29 C 4.223881 7.475203 9.609306 3.509806 6.840832 30 C 5.069602 8.599254 10.651699 2.595181 7.922390 31 C 6.470749 9.730199 11.798284 1.159990 9.243865 32 H 3.327941 4.961096 5.978705 10.940099 2.140778 33 H 2.963429 2.720339 4.198946 9.367618 2.164664 34 H 3.990537 3.305011 3.917097 10.997072 2.197728 35 H 2.808312 5.334503 7.110439 9.347011 2.829892 36 H 4.068560 5.512311 6.830478 11.091507 2.771283 37 H 3.275047 6.411624 7.883640 10.194431 3.500352 38 H 3.769271 1.992706 4.082574 9.652315 1.934925 39 H 5.246852 3.540247 4.826695 11.463726 2.713360 40 H 7.577839 5.922303 5.387359 15.027095 4.725781 41 H 7.554694 5.218446 5.569625 13.929745 4.711382 42 H 6.374804 3.227741 2.152807 12.896467 3.924938 43 H 3.356705 7.350415 8.732292 7.730809 5.807811 44 H 7.161852 2.101101 2.150378 12.001092 4.923959 45 H 4.090993 8.430818 10.131050 5.633761 7.126001 46 H 2.472341 5.646381 7.817234 5.650043 4.743957 47 H 5.836482 9.801834 11.668923 3.492021 8.899862 48 H 4.856301 7.559648 9.748005 3.492521 7.153794 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910869 3.075594 0.000000 15 C 1.507521 2.900495 3.870882 2.495282 0.000000 16 C 3.167039 3.088360 1.393887 3.838197 4.492065 17 C 3.566959 3.638551 1.394847 3.628180 4.912573 18 C 3.672774 4.411380 5.890098 4.293254 2.217667 19 C 4.447823 4.387820 2.448940 4.861232 5.831789 20 C 4.744534 4.798094 2.438510 4.689344 6.168514 21 C 4.829735 2.528403 3.456361 6.032841 5.413944 22 C 3.915463 4.550965 6.181938 4.770531 2.436321 23 C 5.075477 5.073379 2.792502 5.193756 6.529321 24 C 4.940980 5.523139 7.020982 5.352682 3.585935 25 C 5.612392 3.475132 4.082722 6.531255 6.171737 26 C 6.160031 6.702694 8.326471 6.588440 4.722504 27 C 5.225789 5.709715 7.008731 5.442100 4.126391 28 C 7.353885 7.816272 9.424187 7.673988 5.972472 29 C 6.587168 6.980056 8.277195 6.709970 5.511086 30 C 7.538242 7.937830 9.403593 7.727628 6.302779 31 C 8.918949 9.261442 10.705318 9.041629 7.719888 32 H 1.093373 2.820522 2.635026 2.149405 2.110281 33 H 2.842355 1.091646 3.462440 4.184082 2.624490 34 H 2.746386 1.088997 2.863277 4.224670 3.072194 35 H 2.167524 4.191358 3.541630 1.090540 2.755534 36 H 2.171110 4.245545 2.704469 1.092564 3.447493 37 H 2.163683 4.706011 4.018134 1.092475 2.726294 38 H 3.224457 2.424207 2.713724 3.780619 3.754822 39 H 3.754479 3.880299 2.130390 3.633521 4.938756 40 H 5.160764 5.067979 3.424295 5.641865 6.474503 41 H 5.625569 5.706118 3.422494 5.392034 7.024178 42 H 4.987890 2.864177 3.752725 6.272054 5.568976 43 H 4.950324 5.421594 7.181504 5.813785 3.495962 44 H 6.467538 4.458240 4.880707 7.254562 7.021164 45 H 6.338564 6.920494 8.607304 6.861629 4.845977 46 H 4.582755 5.062465 6.147596 4.727617 3.726332 47 H 8.289230 8.742050 10.415490 8.629862 6.866068 48 H 7.054324 7.379525 8.512966 7.064531 6.144272 16 17 18 19 20 16 C 0.000000 17 C 2.370030 0.000000 18 C 6.630499 6.796657 0.000000 19 C 1.383864 2.783040 7.992240 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512023 4.146720 6.838825 4.231510 4.779814 22 C 6.655493 7.280586 1.367523 8.010900 8.550747 23 C 2.364915 2.384082 8.635227 1.385969 1.384973 24 C 7.900459 7.769712 1.475712 9.253983 9.142553 25 C 4.684227 4.172518 7.311529 5.295720 4.835364 26 C 9.124046 9.134251 2.510025 10.489323 10.501496 27 C 8.073570 7.529089 2.484006 9.380053 8.907223 28 C 10.313303 10.122985 3.780483 11.671276 11.503098 29 C 9.392339 8.694610 3.763632 10.680603 10.061095 30 C 10.434851 9.928076 4.269692 11.759583 11.305318 31 C 11.782576 11.147448 5.704860 13.092293 12.514228 32 H 2.751657 3.850948 4.310081 3.981701 4.821162 33 H 4.138223 4.472346 3.619482 5.461282 5.724320 34 H 2.923703 4.160183 4.698464 4.202707 5.157785 35 H 4.564597 3.834068 4.109976 5.586487 4.990247 36 H 3.376027 3.006303 5.356499 4.162966 3.855162 37 H 4.557556 4.631629 4.321690 5.525983 5.585395 38 H 3.997478 2.872521 4.912978 5.045503 4.186866 39 H 3.350781 1.082977 6.587299 3.865981 2.145394 40 H 2.151584 3.865424 8.647362 1.082440 3.409944 41 H 3.839247 2.163307 8.901992 3.399854 1.083114 42 H 3.413228 4.633308 7.090298 4.059811 5.146796 43 H 7.572773 8.317659 2.212348 8.917916 9.574979 44 H 5.568704 4.711560 8.037497 6.063718 5.265605 45 H 9.261997 9.535346 2.740330 10.627877 10.875429 46 H 7.296575 6.558258 2.673215 8.560899 7.928041 47 H 11.252688 11.158005 4.654811 12.618314 12.535833 48 H 9.717649 8.765313 4.630805 10.952070 10.099489 21 22 23 24 25 21 C 0.000000 22 C 6.887692 0.000000 23 C 4.793441 8.844211 0.000000 24 C 7.842695 2.537907 9.783345 0.000000 25 C 2.091263 7.716011 5.337632 8.015525 0.000000 26 C 8.968406 3.031611 11.090591 1.400527 9.218793 27 C 7.911470 3.763477 9.721494 1.400276 7.722478 28 C 9.998798 4.411701 12.189116 2.421695 10.037724 29 C 9.059208 4.946474 10.951831 2.422007 8.677664 30 C 10.040652 5.207961 12.127603 2.794165 9.793305 31 C 11.272618 6.619174 13.399295 4.229355 10.873845 32 H 4.832708 4.221126 4.846486 5.693969 5.970457 33 H 3.238996 3.841509 6.110583 4.617090 3.884517 34 H 2.644551 4.518976 5.146542 5.956966 4.136227 35 H 6.343368 4.880544 5.735447 4.918466 6.513514 36 H 6.019914 5.791776 4.337640 6.413282 6.495694 37 H 6.910554 4.657038 5.955711 5.393455 7.551910 38 H 3.704733 5.656216 5.087468 5.588541 3.184602 39 H 4.596112 7.261518 3.369174 7.389679 4.183236 40 H 4.721935 8.516114 2.161383 9.973621 6.026203 41 H 5.584319 9.420558 2.144243 9.811921 5.309286 42 H 1.080325 6.935389 4.875519 8.213295 3.150622 43 H 7.626708 1.079884 9.814456 2.942684 8.520594 44 H 3.135517 8.553139 5.900945 8.605638 1.080409 45 H 9.184165 2.744618 11.344266 2.162192 9.659322 46 H 7.221641 4.025463 8.807186 2.146568 6.913502 47 H 10.898977 5.074877 13.184653 3.404355 11.000300 48 H 9.326535 5.884765 11.093071 3.404982 8.707035 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803855 6.149271 8.073746 7.527737 8.391016 33 H 5.757289 4.827829 6.831862 6.066398 6.965082 34 H 7.023166 6.362141 8.230394 7.672211 8.516992 35 H 6.212260 4.762148 7.163606 5.942705 7.048665 36 H 7.669767 6.422945 8.738805 7.661609 8.736426 37 H 6.492502 5.654644 7.606938 6.901269 7.786396 38 H 6.948039 5.177551 7.789654 6.253859 7.489180 39 H 8.782717 6.971051 9.663700 8.043909 9.336451 40 H 11.150949 10.207257 12.381634 11.535064 12.558634 41 H 11.193663 9.449166 12.122511 10.524419 11.819332 42 H 9.270674 8.448092 10.383261 9.653451 10.557819 43 H 2.929515 4.299326 4.257946 5.300034 5.282920 44 H 9.812655 8.162053 10.524303 8.998127 10.153011 45 H 1.084263 3.402115 2.131757 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279450 3.311495 0.000000 34 H 9.881286 2.593540 1.778255 0.000000 35 H 8.298012 3.058455 4.283622 4.731034 0.000000 36 H 10.024121 2.492617 4.743881 4.530634 1.775885 37 H 9.105297 2.474386 4.898080 4.856639 1.774421 38 H 8.656169 4.034876 2.572566 3.479093 3.481423 39 H 10.486855 4.306817 4.508513 4.617304 3.519996 40 H 13.918056 4.511791 6.141408 4.678096 6.462045 41 H 12.964686 5.797137 6.571476 6.157611 5.546160 42 H 11.838029 4.756402 3.632113 2.540630 6.742248 43 H 6.622842 5.156465 4.671889 5.293231 5.938645 44 H 11.138373 6.907502 4.774779 5.187892 7.120393 45 H 4.583639 6.828250 6.012041 7.076108 6.644527 46 H 4.597385 5.589718 4.282769 5.827135 3.960578 47 H 2.675785 8.947611 7.746471 9.088444 8.163681 48 H 2.675810 8.059893 6.517115 8.175254 6.188022 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979987 4.815649 0.000000 39 H 3.152216 4.691216 2.393737 0.000000 40 H 4.970856 6.179627 6.022957 4.948343 0.000000 41 H 4.520050 6.286697 4.733841 2.493973 4.298048 42 H 6.245984 7.042909 4.522091 5.254168 4.318600 43 H 6.830364 5.623656 6.644704 8.319355 9.355851 44 H 7.183409 8.308055 3.708457 4.557861 6.825118 45 H 7.949685 6.655152 7.500030 9.294447 11.201740 46 H 5.631439 5.100191 4.218939 5.944175 9.440407 47 H 9.706740 8.492895 8.835937 10.724546 13.291415 48 H 7.932017 7.348988 6.309218 8.009163 11.863812 41 42 43 44 45 41 H 0.000000 42 H 6.042015 0.000000 43 H 10.463764 7.606440 0.000000 44 H 5.539901 4.166540 9.360706 0.000000 45 H 11.637183 9.364529 2.295340 10.334910 0.000000 46 H 8.426022 7.827517 4.765927 7.323005 4.294904 47 H 13.175536 11.236839 4.714747 11.497132 2.454857 48 H 10.459981 10.014357 6.315962 8.904283 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833755 0.0627197 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9415810757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8994637682 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= 0.000001 -0.000004 -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= 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 3.33D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2776 2500. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 4 cycles NFock= 4 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 0.000000552 -0.000003467 -0.000002319 2 9 0.000000373 -0.000002230 -0.000000421 3 9 -0.000000268 0.000002016 0.000000496 4 8 -0.000000324 0.000001733 0.000000680 5 7 0.000000297 -0.000001140 0.000003336 6 7 -0.000000117 -0.000000585 -0.000001519 7 7 -0.000000246 0.000000496 0.000003940 8 7 0.000000362 -0.000000649 0.000005587 9 7 -0.000000769 0.000001837 -0.000000341 10 6 -0.000000036 0.000000185 0.000000056 11 6 0.000000050 -0.000000558 -0.000001820 12 6 0.000000267 -0.000001302 0.000001536 13 6 -0.000000069 0.000000738 0.000000107 14 6 -0.000000288 0.000001176 -0.000003047 15 6 0.000000392 -0.000001013 -0.000001927 16 6 0.000000020 -0.000000586 0.000000096 17 6 -0.000000296 0.000002394 0.000000631 18 6 0.000000095 -0.000001476 -0.000001867 19 6 0.000000135 -0.000000118 0.000000042 20 6 -0.000000545 0.000002839 0.000000687 21 6 0.000000343 -0.000001714 0.000004288 22 6 0.000000537 -0.000003273 -0.000002042 23 6 -0.000000345 0.000001590 0.000000260 24 6 0.000000116 -0.000000793 -0.000001574 25 6 0.000000070 0.000000735 0.000005560 26 6 0.000000296 -0.000001844 -0.000002015 27 6 -0.000000168 0.000000956 -0.000000824 28 6 0.000000134 -0.000001030 -0.000001715 29 6 -0.000000307 0.000001523 -0.000000557 30 6 -0.000000100 0.000000678 -0.000001056 31 6 0.000000171 0.000001403 -0.000000957 32 1 0.000000194 -0.000001368 -0.000002112 33 1 0.000000350 -0.000001544 0.000001627 34 1 0.000000430 -0.000002524 0.000001127 35 1 -0.000000404 0.000002190 -0.000002737 36 1 -0.000000368 0.000001738 -0.000003038 37 1 -0.000000207 0.000000729 -0.000004431 38 1 -0.000000303 0.000001714 0.000001902 39 1 -0.000000585 0.000003346 0.000000782 40 1 0.000000162 -0.000001146 -0.000000205 41 1 -0.000000703 0.000004200 0.000000944 42 1 0.000000599 -0.000002840 0.000003742 43 1 0.000000725 -0.000004319 -0.000002293 44 1 -0.000000148 0.000001632 0.000006530 45 1 0.000000456 -0.000003042 -0.000002568 46 1 -0.000000297 0.000001598 -0.000000470 47 1 0.000000266 -0.000001782 -0.000002105 48 1 -0.000000504 0.000002898 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006530 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000481 RMS 0.000000095 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= 5.68D-11 DEPred=-4.05D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00299 0.00370 0.00501 0.00507 0.00570 Eigenvalues --- 0.00834 0.01016 0.01205 0.01509 0.01514 Eigenvalues --- 0.01725 0.01857 0.01925 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02214 0.02222 0.02231 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02481 Eigenvalues --- 0.02517 0.02622 0.02793 0.03691 0.03981 Eigenvalues --- 0.05022 0.05179 0.05317 0.05522 0.05622 Eigenvalues --- 0.05701 0.06007 0.06400 0.06540 0.06965 Eigenvalues --- 0.08197 0.08433 0.08443 0.09335 0.12304 Eigenvalues --- 0.14649 0.15151 0.15514 0.15903 0.15979 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16110 0.16183 0.16482 0.16741 Eigenvalues --- 0.17353 0.19614 0.21587 0.22109 0.22216 Eigenvalues --- 0.22878 0.23162 0.23281 0.24086 0.24096 Eigenvalues --- 0.24649 0.24865 0.24941 0.25023 0.25118 Eigenvalues --- 0.25684 0.25888 0.26406 0.27012 0.28018 Eigenvalues --- 0.28793 0.29573 0.30119 0.31628 0.31923 Eigenvalues --- 0.32724 0.33306 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34714 0.34886 0.35033 0.35249 Eigenvalues --- 0.35492 0.35497 0.35580 0.35618 0.35674 Eigenvalues --- 0.35760 0.35808 0.36067 0.36078 0.36598 Eigenvalues --- 0.37165 0.40725 0.41773 0.42350 0.42701 Eigenvalues --- 0.43002 0.43758 0.44347 0.46094 0.46662 Eigenvalues --- 0.46775 0.47001 0.47647 0.47886 0.48030 Eigenvalues --- 0.48435 0.49327 0.50079 0.50643 0.52277 Eigenvalues --- 0.52599 0.53745 0.55726 0.56581 0.61417 Eigenvalues --- 0.63954 0.67740 1.33712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.70306604D-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= 2.98670446D-03 Quartic linear search produced a step of -0.82565. Iteration 1 RMS(Cart)= 0.00004181 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 3.29769 0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 -0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 0.00000 2.65830 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 -0.00000 0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 0.00000 -0.00000 2.45175 R11 2.60646 -0.00000 -0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 -0.00000 0.00000 2.50123 R14 2.56126 -0.00000 -0.00000 0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 0.00000 2.94491 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 2.84880 0.00000 0.00000 -0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 -0.00000 0.00000 -0.00000 2.05791 R24 2.63406 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 -0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 -0.00000 -0.00000 -0.00000 -0.00000 1.87495 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 -0.00000 -0.00000 0.00000 0.00000 1.91104 A5 2.26772 0.00000 0.00000 -0.00000 0.00000 2.26772 A6 1.95225 -0.00000 -0.00000 0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 -0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 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 1.92928 -0.00000 -0.00000 0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91076 0.00000 0.00000 -0.00000 -0.00000 1.91076 A14 1.92111 0.00000 0.00000 -0.00000 0.00000 1.92111 A15 1.94509 0.00000 -0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 -0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 -0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 -0.00000 0.00000 1.89807 A20 1.87429 -0.00000 -0.00000 0.00000 -0.00000 1.87429 A21 1.93205 0.00000 0.00000 -0.00000 0.00000 1.93205 A22 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 -0.00000 -0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 -0.00000 0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 0.00000 -0.00000 0.00000 0.00000 1.90709 A27 2.14468 0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 -0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 -0.00000 0.00000 2.03143 A30 1.92576 -0.00000 -0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91847 0.00000 0.00000 -0.00000 -0.00000 1.91847 A33 1.90018 0.00000 -0.00000 0.00000 -0.00000 1.90018 A34 1.89799 0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 0.00000 0.00000 -0.00000 0.00000 1.89217 A36 1.98579 0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11334 -0.00000 -0.00000 0.00000 0.00000 2.11334 A38 2.18401 0.00000 0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 0.00000 -0.00000 0.00000 0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 -0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06015 0.00000 -0.00000 -0.00000 -0.00000 2.06015 A44 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A45 2.00376 0.00000 0.00000 -0.00000 -0.00000 2.00376 A46 2.07385 0.00000 0.00000 -0.00000 -0.00000 2.07385 A47 2.20548 -0.00000 -0.00000 0.00000 0.00000 2.20548 A48 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 A49 2.11168 0.00000 0.00000 0.00000 0.00000 2.11168 A50 2.12498 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A51 2.06630 -0.00000 -0.00000 -0.00000 -0.00000 2.06630 A52 2.12003 -0.00000 0.00000 -0.00000 0.00000 2.12003 A53 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A54 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 1.92756 A55 2.14144 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21416 0.00000 0.00000 0.00000 0.00000 2.21416 A57 1.92096 -0.00000 -0.00000 0.00000 -0.00000 1.92096 A58 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A59 2.25125 0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08399 A62 2.13095 -0.00000 -0.00000 -0.00000 -0.00000 2.13095 A63 2.12093 -0.00000 -0.00000 0.00000 -0.00000 2.12093 A64 2.08475 0.00000 0.00000 -0.00000 -0.00000 2.08475 A65 2.07751 0.00000 0.00000 0.00000 0.00000 2.07751 A66 2.00264 -0.00000 -0.00000 0.00000 -0.00000 2.00264 A67 2.12366 0.00000 0.00000 -0.00000 0.00000 2.12366 A68 2.15687 0.00000 0.00000 0.00000 0.00000 2.15687 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 -0.00000 -0.00000 -0.00000 -0.00000 2.10180 A71 2.07408 0.00000 0.00000 0.00000 0.00000 2.07408 A72 2.10749 -0.00000 -0.00000 0.00000 -0.00000 2.10749 A73 2.07771 0.00000 -0.00000 -0.00000 -0.00000 2.07771 A74 2.09798 0.00000 0.00000 -0.00000 0.00000 2.09798 A75 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A76 2.09904 -0.00000 0.00000 0.00000 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-0.00000 0.00000 3.13379 D120 -0.00495 0.00000 -0.00000 0.00000 -0.00000 -0.00495 D121 0.00321 0.00000 0.00000 -0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 -0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.636067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763097 -1.701502 2.596198 2 9 0 -3.549681 -0.999363 1.766658 3 9 0 -6.991889 -0.956877 -1.398816 4 8 0 -0.814838 0.236291 -1.265801 5 7 0 -2.119018 2.019101 0.700537 6 7 0 1.555725 -1.052732 0.249917 7 7 0 -1.848839 2.725688 -0.421778 8 7 0 -3.658585 3.572140 0.623429 9 7 0 8.632982 0.990718 -1.670317 10 6 0 -1.514113 -0.222447 -0.134687 11 6 0 -0.878735 -1.580950 0.288761 12 6 0 -1.367015 0.817492 1.003854 13 6 0 -2.998753 -0.433060 -0.467697 14 6 0 -0.818910 -2.561937 -0.886628 15 6 0 0.489455 -1.408511 0.897811 16 6 0 -3.943042 -0.805874 0.487421 17 6 0 -3.470913 -0.247774 -1.767056 18 6 0 2.658956 -0.984313 1.074909 19 6 0 -5.286150 -0.988170 0.208301 20 6 0 -4.810083 -0.420075 -2.100255 21 6 0 -3.203574 2.529775 1.300435 22 6 0 2.417499 -1.300487 2.383287 23 6 0 -5.695424 -0.787368 -1.100547 24 6 0 3.953990 -0.573948 0.498529 25 6 0 -2.799165 3.644525 -0.422111 26 6 0 5.152192 -0.726545 1.207401 27 6 0 3.990371 -0.016891 -0.785659 28 6 0 6.357596 -0.323755 0.655648 29 6 0 5.190383 0.387401 -1.348972 30 6 0 6.379617 0.236347 -0.627132 31 6 0 7.625796 0.653265 -1.204185 32 1 0 -1.530272 -1.997717 1.061593 33 1 0 -0.312841 1.081547 1.107212 34 1 0 -1.734948 0.429398 1.952497 35 1 0 -0.160212 -2.178932 -1.666821 36 1 0 -1.815035 -2.714688 -1.308643 37 1 0 -0.436399 -3.527170 -0.546756 38 1 0 -1.012610 1.183117 -1.366276 39 1 0 -2.758080 0.032842 -2.532538 40 1 0 -5.983063 -1.274427 0.985505 41 1 0 -5.164001 -0.273808 -3.113411 42 1 0 -3.612878 2.120684 2.212695 43 1 0 3.102405 -1.307313 3.218156 44 1 0 -2.866841 4.390474 -1.200741 45 1 0 5.152733 -1.174264 2.194910 46 1 0 3.064062 0.097232 -1.335947 47 1 0 7.280627 -0.446695 1.210514 48 1 0 5.210018 0.820373 -2.342627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447605 0.000000 3 F 8.755251 4.676626 0.000000 4 O 4.599995 4.266382 6.292639 0.000000 5 N 5.073756 3.506356 6.083470 2.957327 0.000000 6 N 2.560116 5.326211 8.705701 3.094924 4.810713 7 N 5.960738 4.643072 6.400535 2.824646 1.353460 8 N 7.159217 4.713541 5.975984 4.773257 2.188183 9 N 9.348063 12.813684 15.748125 9.486521 11.058210 10 C 3.851106 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107471 6.372444 2.392303 3.829912 12 C 3.663095 2.940555 6.368706 2.407079 1.449612 13 C 5.014769 2.369928 4.133582 2.419605 2.855135 14 C 3.920863 4.115662 6.398768 2.823805 5.019490 15 C 1.745062 4.151736 7.838940 3.014593 4.311794 16 C 5.234199 1.352264 3.588337 3.734375 3.369416 17 C 6.251251 3.613616 3.610499 2.745962 3.613219 18 C 2.534356 6.247073 9.962876 4.363032 5.655943 19 C 6.542498 2.333222 2.343790 4.864660 4.395077 20 C 7.399936 4.108187 2.353817 4.133898 4.586485 21 C 5.942826 3.576586 5.813263 4.189474 1.340495 22 C 1.715573 6.006509 10.146869 5.111314 5.867819 23 C 7.497603 3.587481 1.341089 4.989520 4.889872 24 C 3.981632 7.621956 11.115702 5.148890 6.606522 25 C 7.097880 5.188418 6.301253 4.033042 2.089245 26 C 4.705683 8.724093 12.422727 6.530638 7.788837 27 C 4.968921 8.020721 11.039456 4.835770 6.608985 28 C 6.079666 9.992244 13.521480 7.446437 8.794542 29 C 6.287189 9.381843 12.256318 6.007698 7.764681 30 C 6.759468 10.288254 13.446801 7.222747 8.784515 31 C 8.190512 11.681112 14.707385 8.451152 10.022718 32 H 2.775301 2.360475 6.079986 3.304452 4.075759 33 H 3.334679 3.904125 7.419234 2.568589 2.075251 34 H 3.345940 2.317143 6.386587 3.352810 2.059628 35 H 4.387911 4.966755 6.945291 2.534295 5.202382 36 H 4.787598 3.925406 5.467892 3.116169 5.151501 37 H 3.827534 4.629711 7.092734 3.850180 5.928581 38 H 5.213000 4.584236 6.350780 0.972465 2.488920 39 H 6.458372 4.491677 4.493330 2.328563 3.847908 40 H 6.948913 2.570449 2.608363 5.836197 5.085211 41 H 8.352750 5.191101 2.597613 4.752797 5.392175 42 H 5.822829 3.152402 5.825128 4.845606 2.128041 43 H 2.452464 6.815566 11.105585 6.150885 6.683315 44 H 8.043965 6.190482 6.756435 4.633809 3.130097 45 H 4.439360 8.714700 12.667043 7.041171 8.081404 46 H 4.898127 7.387169 10.111244 3.882025 5.891109 47 H 6.780329 10.858652 14.518045 8.493242 9.731061 48 H 7.108231 9.845302 12.366727 6.148137 8.025743 6 7 8 9 10 6 N 0.000000 7 N 5.130175 0.000000 8 N 6.979828 2.254800 0.000000 9 N 7.612526 10.697548 12.767444 0.000000 10 C 3.203311 2.980933 4.424070 10.334092 0.000000 11 C 2.491409 4.471364 5.864632 10.046105 1.558378 12 C 3.550855 2.430184 3.603346 10.352832 1.548996 13 C 4.652122 3.361859 4.203280 11.780098 1.536037 14 C 3.034522 5.407016 6.926105 10.127872 2.553808 15 C 1.297412 4.929557 6.487558 8.869533 2.546975 16 C 5.509428 4.205266 4.389353 12.885649 2.574316 17 C 5.475694 3.644498 4.510142 12.167476 2.548398 18 C 1.379279 6.026972 7.802335 6.864838 4.411130 19 C 6.842307 5.099495 4.859808 14.184056 3.864226 20 C 6.815209 4.634876 4.968117 13.523726 3.842647 21 C 6.048874 2.199934 1.323592 12.300330 3.533919 22 C 2.314152 6.502316 7.984885 7.766180 4.791652 23 C 7.380606 5.253428 5.111371 14.449548 4.328439 24 C 2.458193 6.738500 8.669310 5.389345 5.515855 25 C 6.440568 1.321886 1.355359 11.802317 4.085027 26 C 3.736007 7.974119 9.820872 4.831786 6.818720 27 C 2.841283 6.461465 8.565817 4.832362 5.546653 28 C 4.873806 8.820744 10.747229 3.509321 7.911934 29 C 4.223881 7.475153 9.609223 3.509806 6.840809 30 C 5.069602 8.599213 10.651616 2.595181 7.922371 31 C 6.470749 9.730149 11.798189 1.159990 9.243843 32 H 3.327941 4.961092 5.978713 10.940101 2.140778 33 H 2.963384 2.720350 4.198941 9.367532 2.164664 34 H 3.990491 3.305011 3.917094 10.996991 2.197728 35 H 2.808318 5.334499 7.110463 9.347029 2.829896 36 H 4.068567 5.512291 6.830504 11.091524 2.771279 37 H 3.275071 6.411617 7.883656 10.194477 3.500352 38 H 3.769277 1.992706 4.082590 9.652300 1.934923 39 H 5.246851 3.540260 4.826766 11.463736 2.713359 40 H 7.577834 5.922261 5.387347 15.027077 4.725781 41 H 7.554695 5.218444 5.569701 13.929762 4.711382 42 H 6.374757 3.227741 2.152807 12.896344 3.924956 43 H 3.356705 7.350445 8.732277 7.730808 5.807816 44 H 7.161843 2.101101 2.150378 12.001032 4.923961 45 H 4.090994 8.430818 10.131003 5.633761 7.125995 46 H 2.472339 5.646333 7.817169 5.650043 4.743933 47 H 5.836482 9.801813 11.668851 3.492020 8.899848 48 H 4.856301 7.559586 9.747914 3.492521 7.153768 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526729 2.528223 0.000000 14 C 1.532140 3.910868 3.075604 0.000000 15 C 1.507521 2.900485 3.870880 2.495282 0.000000 16 C 3.167047 3.088355 1.393887 3.838225 4.492062 17 C 3.566949 3.638560 1.394847 3.628171 4.912569 18 C 3.672773 4.411349 5.890093 4.293260 2.217667 19 C 4.447828 4.387817 2.448940 4.861260 5.831785 20 C 4.744526 4.798102 2.438510 4.689342 6.168509 21 C 4.829743 2.528403 3.456390 6.032860 5.413932 22 C 3.915464 4.550958 6.181935 4.770528 2.436321 23 C 5.075475 5.073382 2.792502 5.193770 6.529317 24 C 4.940980 5.523093 7.020974 5.352694 3.585934 25 C 5.612396 3.475133 4.082721 6.531261 6.171741 26 C 6.160032 6.702652 8.326464 6.588451 4.722504 27 C 5.225787 5.709654 7.008720 5.442117 4.126390 28 C 7.353885 7.816221 9.424178 7.674002 5.972472 29 C 6.587167 6.979989 8.277183 6.709990 5.511085 30 C 7.538242 7.937767 9.403581 7.727646 6.302778 31 C 8.918949 9.261375 10.705305 9.041649 7.719888 32 H 1.093373 2.820530 2.635017 2.149405 2.110281 33 H 2.842356 1.091646 3.462441 4.184075 2.624484 34 H 2.746383 1.088996 2.863280 4.224671 3.072171 35 H 2.167523 4.191352 3.541650 1.090540 2.755531 36 H 2.171110 4.245546 2.704479 1.092564 3.447494 37 H 2.163683 4.706010 4.018138 1.092475 2.726297 38 H 3.224459 2.424212 2.713713 3.780611 3.754840 39 H 3.754463 3.880310 2.130389 3.633495 4.938752 40 H 5.160773 5.067974 3.424295 5.641901 6.474500 41 H 5.625558 5.706129 3.422494 5.392023 7.024173 42 H 4.987901 2.864176 3.752766 6.272081 5.568956 43 H 4.950324 5.421591 7.181502 5.813780 3.495962 44 H 6.467541 4.458242 4.880700 7.254565 7.021173 45 H 6.338565 6.920464 8.607298 6.861635 4.845978 46 H 4.582752 5.062399 6.147585 4.727636 3.726330 47 H 8.289231 8.742002 10.415481 8.629876 6.866068 48 H 7.054322 7.379451 8.512953 7.064554 6.144271 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630488 6.796657 0.000000 19 C 1.383863 2.783039 7.992230 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512030 4.146775 6.838782 4.231526 4.779872 22 C 6.655482 7.280586 1.367523 8.010887 8.550743 23 C 2.364916 2.384082 8.635223 1.385969 1.384973 24 C 7.900445 7.769713 1.475712 9.253972 9.142556 25 C 4.684203 4.172543 7.311518 5.295695 4.835384 26 C 9.124032 9.134252 2.510025 10.489311 10.501497 27 C 8.073554 7.529091 2.484006 9.380042 8.907228 28 C 10.313287 10.122986 3.780483 11.671264 11.503101 29 C 9.392322 8.694612 3.763631 10.680592 10.061101 30 C 10.434833 9.928077 4.269692 11.759571 11.305324 31 C 11.782557 11.147450 5.704860 13.092279 12.514235 32 H 2.751658 3.850927 4.310081 3.981697 4.821141 33 H 4.138220 4.472351 3.619447 5.461280 5.724325 34 H 2.923701 4.160193 4.698418 4.202708 5.157796 35 H 4.564630 3.834078 4.109976 5.586523 4.990265 36 H 3.376067 3.006282 5.356503 4.163006 3.855153 37 H 4.557579 4.631613 4.321706 5.526004 5.585384 38 H 3.997463 2.872512 4.912997 5.045486 4.186854 39 H 3.350781 1.082977 6.587303 3.865981 2.145395 40 H 2.151584 3.865424 8.647350 1.082440 3.409944 41 H 3.839248 2.163307 8.901994 3.399854 1.083114 42 H 3.413257 4.633375 7.090238 4.059854 5.146873 43 H 7.572760 8.317660 2.212348 8.917900 9.574976 44 H 5.568674 4.711577 8.037497 6.063685 5.265615 45 H 9.261985 9.535346 2.740329 10.627866 10.875428 46 H 7.296559 6.558260 2.673215 8.560890 7.928047 47 H 11.252672 11.158006 4.654811 12.618301 12.535835 48 H 9.717631 8.765316 4.630805 10.952059 10.099498 21 22 23 24 25 21 C 0.000000 22 C 6.887666 0.000000 23 C 4.793481 8.844202 0.000000 24 C 7.842631 2.537908 9.783342 0.000000 25 C 2.091263 7.716021 5.337628 8.015497 0.000000 26 C 8.968339 3.031611 11.090586 1.400527 9.218766 27 C 7.911394 3.763477 9.721493 1.400276 7.722431 28 C 9.998718 4.411701 12.189112 2.421695 10.037683 29 C 9.059119 4.946474 10.951831 2.422007 8.677604 30 C 10.040561 5.207961 12.127602 2.794165 9.793250 31 C 11.272519 6.619173 13.399294 4.229355 10.873780 32 H 4.832718 4.221126 4.846471 5.693970 5.970458 33 H 3.238987 3.841511 6.110585 4.617034 3.884520 34 H 2.644547 4.518949 5.146549 5.956906 4.136226 35 H 6.343388 4.880536 5.735476 4.918472 6.513526 36 H 6.019943 5.791775 4.337659 6.413290 6.495694 37 H 6.910568 4.657038 5.955716 5.393483 7.551915 38 H 3.704748 5.656250 5.087452 5.588550 3.184612 39 H 4.596174 7.261523 3.369174 7.389685 4.183282 40 H 4.721937 8.516097 2.161383 9.973607 6.026166 41 H 5.584388 9.420557 2.144243 9.811929 5.309320 42 H 1.080325 6.935341 4.875586 8.213214 3.150623 43 H 7.626682 1.079884 9.814446 2.942685 8.520609 44 H 3.135518 8.553160 5.900929 8.605622 1.080409 45 H 9.184109 2.744617 11.344260 2.162192 9.659307 46 H 7.221567 4.025464 8.807186 2.146568 6.913451 47 H 10.898896 5.074877 13.184649 3.404355 11.000261 48 H 9.326440 5.884765 11.093072 3.404982 8.706964 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803857 6.149270 8.073748 7.527737 8.391018 33 H 5.757241 4.827750 6.831802 6.066313 6.965006 34 H 7.023110 6.362071 8.230329 7.672136 8.516919 35 H 6.212263 4.762164 7.163614 5.942723 7.048679 36 H 7.669775 6.422956 8.738816 7.661623 8.736440 37 H 6.492528 5.654682 7.606971 6.901311 7.786436 38 H 6.948051 5.177544 7.789659 6.253846 7.489174 39 H 8.782723 6.971058 9.663708 8.043917 9.336460 40 H 11.150934 10.207243 12.381617 11.535049 12.558618 41 H 11.193669 9.449178 12.122520 10.524434 11.819346 42 H 9.270587 8.448003 10.383161 9.653349 10.557712 43 H 2.929514 4.299326 4.257945 5.300035 5.282920 44 H 9.812641 8.162017 10.524276 8.998079 10.152969 45 H 1.084263 3.402115 2.131757 3.872895 3.385113 46 H 3.392273 1.083462 3.871828 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797706 0.000000 33 H 8.279369 3.311508 0.000000 34 H 9.881208 2.593548 1.778255 0.000000 35 H 8.298029 3.058455 4.283605 4.731029 0.000000 36 H 10.024137 2.492620 4.743874 4.530643 1.775885 37 H 9.105341 2.474383 4.898076 4.856638 1.774421 38 H 8.656158 4.034877 2.572575 3.479097 3.481419 39 H 10.486864 4.306792 4.508521 4.617315 3.519990 40 H 13.918038 4.511794 6.141404 4.678095 6.462086 41 H 12.964702 5.797112 6.571484 6.157624 5.546172 42 H 11.837913 4.756418 3.632099 2.540625 6.742273 43 H 6.622842 5.156464 4.671899 5.293207 5.938635 44 H 11.138320 6.907500 4.774784 5.187891 7.120405 45 H 4.583639 6.828253 6.012010 7.076061 6.644524 46 H 4.597385 5.589715 4.282683 5.827065 3.960599 47 H 2.675785 8.947614 7.746415 9.088381 8.163687 48 H 2.675810 8.059891 6.517021 8.175175 6.188045 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979961 4.815645 0.000000 39 H 3.152170 4.691185 2.393734 0.000000 40 H 4.970908 6.179657 6.022939 4.948343 0.000000 41 H 4.520028 6.286676 4.733831 2.493973 4.298048 42 H 6.246029 7.042929 4.522108 5.254236 4.318628 43 H 6.830361 5.623652 6.644743 8.319362 9.355830 44 H 7.183402 8.308058 3.708465 4.557902 6.825072 45 H 7.949691 6.655171 7.500050 9.294452 11.201725 46 H 5.631450 5.100229 4.218924 5.944183 9.440395 47 H 9.706751 8.492927 8.835945 10.724553 13.291397 48 H 7.932033 7.349034 6.309195 8.009173 11.863798 41 42 43 44 45 41 H 0.000000 42 H 6.042101 0.000000 43 H 10.463763 7.606389 0.000000 44 H 5.539926 4.166540 9.360734 0.000000 45 H 11.637186 9.364450 2.295338 10.334908 0.000000 46 H 8.426035 7.827435 4.765928 7.322965 4.294904 47 H 13.175545 11.236737 4.714746 11.497107 2.454858 48 H 10.460000 10.014252 6.315962 8.904222 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833748 0.0627200 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9424055802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9002883020 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.000002 0.000003 -0.000001 Rot= 1.000000 0.000011 0.000003 -0.000005 Ang= 0.00 deg. B after Tr= -0.000001 0.000003 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 4.00D-15 for 197. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3028 1924. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2314 1749. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000518 -0.000003359 -0.000002292 2 9 0.000000368 -0.000002219 -0.000000364 3 9 -0.000000356 0.000002004 0.000000450 4 8 -0.000000334 0.000001615 0.000000587 5 7 0.000000432 -0.000000821 0.000003526 6 7 -0.000000002 -0.000000608 -0.000001623 7 7 0.000000002 0.000000588 0.000004092 8 7 0.000000218 -0.000000742 0.000005579 9 7 -0.000000399 0.000001912 -0.000000519 10 6 -0.000000063 0.000000170 0.000000262 11 6 0.000000015 -0.000000401 -0.000001791 12 6 0.000000119 -0.000001400 0.000001470 13 6 -0.000000092 0.000000616 0.000000136 14 6 -0.000000318 0.000001186 -0.000003049 15 6 0.000000285 -0.000001161 -0.000001914 16 6 0.000000123 -0.000000695 -0.000000092 17 6 -0.000000414 0.000002500 0.000000607 18 6 0.000000182 -0.000001469 -0.000001791 19 6 -0.000000002 -0.000000145 -0.000000009 20 6 -0.000000483 0.000002854 0.000000660 21 6 0.000000292 -0.000001790 0.000004009 22 6 0.000000518 -0.000003302 -0.000002105 23 6 -0.000000228 0.000001578 0.000000421 24 6 0.000000092 -0.000000781 -0.000001558 25 6 0.000000001 0.000000664 0.000005596 26 6 0.000000314 -0.000001779 -0.000001994 27 6 -0.000000170 0.000000899 -0.000000855 28 6 0.000000136 -0.000001045 -0.000001782 29 6 -0.000000243 0.000001556 -0.000000530 30 6 -0.000000097 0.000000640 -0.000001037 31 6 -0.000000253 0.000001321 -0.000000763 32 1 0.000000245 -0.000001367 -0.000002117 33 1 0.000000292 -0.000001516 0.000001528 34 1 0.000000516 -0.000002482 0.000001109 35 1 -0.000000435 0.000002176 -0.000002731 36 1 -0.000000361 0.000001725 -0.000003027 37 1 -0.000000194 0.000000703 -0.000004428 38 1 -0.000000195 0.000001789 0.000001966 39 1 -0.000000585 0.000003360 0.000000788 40 1 0.000000206 -0.000001173 -0.000000194 41 1 -0.000000715 0.000004215 0.000000925 42 1 0.000000582 -0.000002816 0.000003735 43 1 0.000000705 -0.000004316 -0.000002299 44 1 -0.000000151 0.000001630 0.000006548 45 1 0.000000467 -0.000003022 -0.000002574 46 1 -0.000000289 0.000001622 -0.000000457 47 1 0.000000261 -0.000001795 -0.000002102 48 1 -0.000000510 0.000002879 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006548 RMS 0.000001801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000059 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= -3.14D-11 DEPred=-1.64D-11 R= 1.92D+00 Trust test= 1.92D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00299 0.00370 0.00501 0.00507 0.00570 Eigenvalues --- 0.00834 0.01016 0.01205 0.01509 0.01514 Eigenvalues --- 0.01725 0.01857 0.01925 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02214 0.02222 0.02231 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02481 Eigenvalues --- 0.02517 0.02622 0.02793 0.03691 0.03981 Eigenvalues --- 0.05022 0.05179 0.05317 0.05522 0.05622 Eigenvalues --- 0.05701 0.06007 0.06400 0.06540 0.06965 Eigenvalues --- 0.08197 0.08433 0.08443 0.09335 0.12304 Eigenvalues --- 0.14649 0.15151 0.15514 0.15903 0.15979 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16110 0.16183 0.16482 0.16741 Eigenvalues --- 0.17353 0.19614 0.21587 0.22109 0.22216 Eigenvalues --- 0.22878 0.23162 0.23281 0.24086 0.24096 Eigenvalues --- 0.24649 0.24865 0.24941 0.25023 0.25118 Eigenvalues --- 0.25684 0.25888 0.26406 0.27012 0.28018 Eigenvalues --- 0.28793 0.29573 0.30119 0.31628 0.31923 Eigenvalues --- 0.32724 0.33306 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34714 0.34886 0.35033 0.35249 Eigenvalues --- 0.35492 0.35497 0.35580 0.35618 0.35674 Eigenvalues --- 0.35760 0.35808 0.36067 0.36078 0.36598 Eigenvalues --- 0.37165 0.40725 0.41773 0.42350 0.42701 Eigenvalues --- 0.43002 0.43758 0.44347 0.46094 0.46662 Eigenvalues --- 0.46775 0.47001 0.47647 0.47886 0.48030 Eigenvalues --- 0.48435 0.49327 0.50079 0.50643 0.52277 Eigenvalues --- 0.52599 0.53745 0.55726 0.56581 0.61417 Eigenvalues --- 0.63954 0.67740 1.33712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-9.85907001D-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= 2.98670414D-03 Quartic linear search produced a step of -0.20339. Iteration 1 RMS(Cart)= 0.00003209 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 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 -0.00000 -0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 -0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 -0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 -0.00000 -0.00000 0.00000 0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 0.00000 0.00000 2.06618 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 -0.00000 -0.00000 -0.00000 2.63406 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 -0.00000 0.00000 0.00000 2.06082 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 2.61512 0.00000 0.00000 -0.00000 0.00000 2.61512 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 2.58424 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 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1.87495 -0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 -0.00000 -0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 -0.00000 -0.00000 0.00000 0.00000 2.26772 A6 1.95225 -0.00000 -0.00000 0.00000 0.00000 1.95225 A7 1.79218 0.00000 -0.00000 0.00000 0.00000 1.79218 A8 1.79123 -0.00000 -0.00000 0.00000 0.00000 1.79123 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 1.92928 -0.00000 0.00000 -0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91076 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 0.00000 -0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 -0.00000 0.00000 -0.00000 1.94509 A16 1.96070 -0.00000 -0.00000 -0.00000 -0.00000 1.96070 A17 1.85604 -0.00000 0.00000 -0.00000 0.00000 1.85604 A18 1.92595 0.00000 -0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 -0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 0.00000 -0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 -0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 -0.00000 0.00000 -0.00000 0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 -0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 0.00000 -0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 0.00000 -0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 -0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 -0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 -0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 -0.00000 0.00000 0.00000 1.89217 A36 1.98579 0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 -0.00000 -0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 -0.00000 -0.00000 0.00000 0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A44 2.09044 -0.00000 -0.00000 -0.00000 -0.00000 2.09044 A45 2.00376 0.00000 0.00000 -0.00000 -0.00000 2.00376 A46 2.07385 0.00000 0.00000 -0.00000 -0.00000 2.07385 A47 2.20548 -0.00000 -0.00000 0.00000 0.00000 2.20548 A48 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 A49 2.11168 -0.00000 -0.00000 0.00000 0.00000 2.11168 A50 2.12498 0.00000 0.00000 -0.00000 -0.00000 2.12498 A51 2.06630 -0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12003 0.00000 -0.00000 -0.00000 -0.00000 2.12003 A53 2.09686 -0.00000 -0.00000 0.00000 -0.00000 2.09686 A54 1.92756 0.00000 0.00000 -0.00000 0.00000 1.92756 A55 2.14144 -0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21416 -0.00000 -0.00000 -0.00000 -0.00000 2.21416 A57 1.92096 -0.00000 0.00000 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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 -0.00675 D85 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00302 D86 -3.12333 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 -0.00003 -0.00003 -2.92632 D90 0.21693 -0.00000 0.00000 -0.00003 -0.00003 0.21691 D91 0.22999 -0.00000 0.00000 -0.00003 -0.00003 0.22996 D92 -2.90998 -0.00000 0.00000 -0.00003 -0.00003 -2.91001 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 -0.00121 0.00000 -0.00000 0.00000 -0.00000 -0.00121 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14072 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00228 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 0.00000 -0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 -0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 -0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 -0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.545589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763094 -1.701477 2.596202 2 9 0 -3.549688 -0.999394 1.766646 3 9 0 -6.991886 -0.956861 -1.398838 4 8 0 -0.814833 0.236298 -1.265787 5 7 0 -2.119022 2.019093 0.700557 6 7 0 1.555728 -1.052744 0.249913 7 7 0 -1.848830 2.725691 -0.421748 8 7 0 -3.658590 3.572131 0.623446 9 7 0 8.632982 0.990702 -1.670335 10 6 0 -1.514114 -0.222450 -0.134680 11 6 0 -0.878734 -1.580955 0.288761 12 6 0 -1.367023 0.817480 1.003871 13 6 0 -2.998752 -0.433060 -0.467699 14 6 0 -0.818909 -2.561936 -0.886631 15 6 0 0.489456 -1.408512 0.897810 16 6 0 -3.943044 -0.805888 0.487410 17 6 0 -3.470907 -0.247754 -1.767056 18 6 0 2.658956 -0.984308 1.074907 19 6 0 -5.286151 -0.988179 0.208284 20 6 0 -4.810077 -0.420050 -2.100263 21 6 0 -3.203587 2.529758 1.300447 22 6 0 2.417496 -1.300462 2.383289 23 6 0 -5.695421 -0.787357 -1.100563 24 6 0 3.953990 -0.573948 0.498524 25 6 0 -2.799156 3.644528 -0.422083 26 6 0 5.152188 -0.726497 1.207416 27 6 0 3.990378 -0.016945 -0.785687 28 6 0 6.357591 -0.323711 0.655659 29 6 0 5.190390 0.387342 -1.349004 30 6 0 6.379617 0.236337 -0.627145 31 6 0 7.625797 0.653251 -1.204201 32 1 0 -1.530269 -1.997725 1.061593 33 1 0 -0.312849 1.081534 1.107236 34 1 0 -1.734961 0.429381 1.952508 35 1 0 -0.160215 -2.178925 -1.666825 36 1 0 -1.815036 -2.714687 -1.308645 37 1 0 -0.436394 -3.527169 -0.546766 38 1 0 -1.012601 1.183126 -1.366252 39 1 0 -2.758073 0.032873 -2.532533 40 1 0 -5.983067 -1.274447 0.985481 41 1 0 -5.163992 -0.273767 -3.113417 42 1 0 -3.612901 2.120659 2.212698 43 1 0 3.102400 -1.307274 3.218161 44 1 0 -2.866824 4.390485 -1.200706 45 1 0 5.152725 -1.174172 2.194944 46 1 0 3.064073 0.097142 -1.335990 47 1 0 7.280618 -0.446612 1.210541 48 1 0 5.210028 0.820272 -2.342677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599977 4.266381 6.292640 0.000000 5 N 5.073727 3.506367 6.083466 2.957325 0.000000 6 N 2.560116 5.326217 8.705704 3.094921 4.810722 7 N 5.960704 4.643085 6.400540 2.824646 1.353460 8 N 7.159190 4.713555 5.975974 4.773252 2.188183 9 N 9.348064 12.813694 15.748117 9.486516 11.058223 10 C 3.851093 2.891754 5.669519 1.406714 2.467397 11 C 2.834503 3.107467 6.372450 2.392302 3.829913 12 C 3.663068 2.940558 6.368703 2.407079 1.449611 13 C 5.014764 2.369928 4.133583 2.419605 2.855136 14 C 3.920874 4.115649 6.398770 2.823808 5.019491 15 C 1.745062 4.151739 7.838945 3.014585 4.311791 16 C 5.234198 1.352264 3.588337 3.734375 3.369422 17 C 6.251249 3.613616 3.610499 2.745962 3.613213 18 C 2.534357 6.247079 9.962878 4.363020 5.655938 19 C 6.542501 2.333222 2.343790 4.864660 4.395080 20 C 7.399938 4.108187 2.353817 4.133898 4.586479 21 C 5.942802 3.576596 5.813249 4.189470 1.340495 22 C 1.715573 6.006511 10.146872 5.111295 5.867795 23 C 7.497607 3.587480 1.341089 4.989520 4.889870 24 C 3.981632 7.621963 11.115701 5.148880 6.606524 25 C 7.097848 5.188433 6.301255 4.033039 2.089245 26 C 4.705683 8.724096 12.422727 6.530623 7.788816 27 C 4.968922 8.020735 11.039453 4.835771 6.609019 28 C 6.079666 9.992248 13.521478 7.446424 8.794528 29 C 6.287190 9.381858 12.256313 6.007698 7.764716 30 C 6.759469 10.288263 13.446796 7.222741 8.784525 31 C 8.190512 11.681122 14.707379 8.451146 10.022730 32 H 2.775302 2.360469 6.079998 3.304452 4.075758 33 H 3.334640 3.904126 7.419231 2.568589 2.075251 34 H 3.345920 2.317148 6.386583 3.352810 2.059628 35 H 4.387922 4.966743 6.945285 2.534297 5.202382 36 H 4.787607 3.925386 5.467894 3.116177 5.151502 37 H 3.827555 4.629700 7.092742 3.850181 5.928581 38 H 5.212972 4.584239 6.350784 0.972465 2.488917 39 H 6.458368 4.491677 4.493329 2.328564 3.847899 40 H 6.948919 2.570449 2.608363 5.836197 5.085216 41 H 8.352752 5.191101 2.597613 4.752798 5.392166 42 H 5.822812 3.152410 5.825106 4.845601 2.128041 43 H 2.452464 6.815567 11.105587 6.150863 6.683284 44 H 8.043930 6.190498 6.756441 4.633807 3.130097 45 H 4.439359 8.714698 12.667046 7.041153 8.081363 46 H 4.898129 7.387189 10.111240 3.882036 5.891171 47 H 6.780328 10.858652 14.518043 8.493226 9.731033 48 H 7.108232 9.845321 12.366719 6.148144 8.025797 6 7 8 9 10 6 N 0.000000 7 N 5.130177 0.000000 8 N 6.979836 2.254800 0.000000 9 N 7.612526 10.697548 12.767456 0.000000 10 C 3.203315 2.980935 4.424068 10.334095 0.000000 11 C 2.491409 4.471365 5.864632 10.046104 1.558379 12 C 3.550868 2.430184 3.603346 10.352849 1.548996 13 C 4.652125 3.361865 4.203277 11.780096 1.536037 14 C 3.034518 5.407019 6.926103 10.127866 2.553808 15 C 1.297411 4.929549 6.487555 8.869533 2.546973 16 C 5.509432 4.205276 4.389359 12.885652 2.574316 17 C 5.475695 3.644498 4.510128 12.167467 2.548399 18 C 1.379280 6.026957 7.802330 6.864838 4.411127 19 C 6.842310 5.099505 4.859809 14.184056 3.864225 20 C 6.815211 4.634876 4.968100 13.523715 3.842647 21 C 6.048886 2.199934 1.323593 12.300349 3.533916 22 C 2.314152 6.502283 7.984863 7.766181 4.791642 23 C 7.380608 5.253433 5.111362 14.449542 4.328439 24 C 2.458194 6.738490 8.669311 5.389345 5.515855 25 C 6.440571 1.321886 1.355359 11.802318 4.085028 26 C 3.736010 7.974085 9.820847 4.831786 6.818714 27 C 2.841280 6.461490 8.565853 4.832362 5.546663 28 C 4.873809 8.820715 10.747209 3.509321 7.911929 29 C 4.223879 7.475179 9.609260 3.509806 6.840818 30 C 5.069603 8.599210 10.651625 2.595181 7.922373 31 C 6.470750 9.730149 11.798201 1.159990 9.243846 32 H 3.327941 4.961093 5.978714 10.940100 2.140779 33 H 2.963397 2.720346 4.198942 9.367553 2.164663 34 H 3.990508 3.305011 3.917095 10.997014 2.197729 35 H 2.808314 5.334500 7.110458 9.347024 2.829895 36 H 4.068563 5.512299 6.830502 11.091519 2.771280 37 H 3.275062 6.411619 7.883654 10.194467 3.500352 38 H 3.769273 1.992705 4.082585 9.652293 1.934923 39 H 5.246851 3.540254 4.826746 11.463723 2.713360 40 H 7.577839 5.922272 5.387353 15.027080 4.725781 41 H 7.554696 5.218441 5.569678 13.929747 4.711382 42 H 6.374773 3.227741 2.152807 12.896371 3.924952 43 H 3.356706 7.350403 8.732246 7.730810 5.807803 44 H 7.161843 2.101101 2.150378 12.001025 4.923962 45 H 4.090999 8.430764 10.130956 5.633760 7.125985 46 H 2.472333 5.646390 7.817233 5.650043 4.743951 47 H 5.836486 9.801770 11.668815 3.492021 8.899841 48 H 4.856297 7.559634 9.747974 3.492520 7.153782 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910867 3.075603 0.000000 15 C 1.507521 2.900484 3.870881 2.495283 0.000000 16 C 3.167047 3.088356 1.393887 3.838218 4.492065 17 C 3.566956 3.638556 1.394847 3.628179 4.912571 18 C 3.672774 4.411349 5.890091 4.293262 2.217666 19 C 4.447830 4.387817 2.448940 4.861255 5.831789 20 C 4.744533 4.798098 2.438510 4.689349 6.168513 21 C 4.829742 2.528403 3.456384 6.032856 5.413932 22 C 3.915464 4.550941 6.181930 4.770537 2.436321 23 C 5.075480 5.073379 2.792502 5.193772 6.529321 24 C 4.940980 5.523100 7.020973 5.352693 3.585934 25 C 5.612396 3.475133 4.082725 6.531262 6.171734 26 C 6.160035 6.702642 8.326460 6.588465 4.722506 27 C 5.225784 5.709687 7.008724 5.442097 4.126388 28 C 7.353889 7.816216 9.424174 7.674013 5.972474 29 C 6.587164 6.980021 8.277186 6.709971 5.511084 30 C 7.538242 7.937782 9.403581 7.727642 6.302779 31 C 8.918949 9.261391 10.705305 9.041645 7.719888 32 H 1.093373 2.820525 2.635024 2.149406 2.110281 33 H 2.842353 1.091646 3.462440 4.184074 2.624477 34 H 2.746384 1.088997 2.863280 4.224671 3.072177 35 H 2.167523 4.191354 3.541644 1.090540 2.755533 36 H 2.171110 4.245545 2.704477 1.092564 3.447495 37 H 2.163682 4.706009 4.018139 1.092475 2.726299 38 H 3.224458 2.424210 2.713715 3.780614 3.754829 39 H 3.754472 3.880307 2.130390 3.633509 4.938754 40 H 5.160773 5.067974 3.424295 5.641893 6.474505 41 H 5.625566 5.706124 3.422494 5.392034 7.024177 42 H 4.987900 2.864176 3.752757 6.272075 5.568960 43 H 4.950324 5.421568 7.181495 5.813791 3.495962 44 H 6.467542 4.458242 4.880706 7.254568 7.021164 45 H 6.338572 6.920437 8.607293 6.861662 4.845982 46 H 4.582745 5.062454 6.147592 4.727597 3.726326 47 H 8.289236 8.741987 10.415475 8.629894 6.866071 48 H 7.054316 7.379498 8.512958 7.064523 6.144268 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630490 6.796654 0.000000 19 C 1.383863 2.783039 7.992233 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512031 4.146759 6.838782 4.231522 4.779854 22 C 6.655482 7.280581 1.367523 8.010890 8.550741 23 C 2.364915 2.384082 8.635224 1.385969 1.384973 24 C 7.900448 7.769708 1.475712 9.253975 9.142551 25 C 4.684214 4.172537 7.311505 5.295704 4.835378 26 C 9.124032 9.134246 2.510025 10.489312 10.501493 27 C 8.073562 7.529086 2.484006 9.380046 8.907222 28 C 10.313287 10.122979 3.780484 11.671264 11.503095 29 C 9.392328 8.694607 3.763632 10.680595 10.061093 30 C 10.434837 9.928071 4.269693 11.759573 11.305316 31 C 11.782560 11.147442 5.704861 13.092281 12.514226 32 H 2.751663 3.850939 4.310081 3.981705 4.821155 33 H 4.138220 4.472348 3.619444 5.461279 5.724322 34 H 2.923702 4.160190 4.698426 4.202707 5.157792 35 H 4.564620 3.834078 4.109980 5.586513 4.990263 36 H 3.376055 3.006295 5.356504 4.162997 3.855164 37 H 4.557575 4.631624 4.321708 5.526003 5.585395 38 H 3.997467 2.872513 4.912979 5.045490 4.186856 39 H 3.350781 1.082977 6.587298 3.865981 2.145394 40 H 2.151584 3.865424 8.647355 1.082440 3.409944 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413252 4.633356 7.090246 4.059842 5.146849 43 H 7.572759 8.317652 2.212348 8.917902 9.574972 44 H 5.568687 4.711574 8.037479 6.063697 5.265613 45 H 9.261983 9.535341 2.740330 10.627866 10.875427 46 H 7.296571 6.558257 2.673215 8.560896 7.928041 47 H 11.252670 11.157998 4.654811 12.618300 12.535830 48 H 9.717640 8.765310 4.630805 10.952063 10.099489 21 22 23 24 25 21 C 0.000000 22 C 6.887649 0.000000 23 C 4.793469 8.844203 0.000000 24 C 7.842639 2.537908 9.783341 0.000000 25 C 2.091263 7.715990 5.337630 8.015488 0.000000 26 C 8.968323 3.031609 11.090586 1.400527 9.218731 27 C 7.911433 3.763480 9.721491 1.400276 7.722459 28 C 9.998708 4.411700 12.189110 2.421695 10.037653 29 C 9.059160 4.946477 10.951827 2.422007 8.677632 30 C 10.040577 5.207962 12.127598 2.794165 9.793248 31 C 11.272537 6.619175 13.399289 4.229356 10.873780 32 H 4.832717 4.221126 4.846483 5.693970 5.970460 33 H 3.238989 3.841484 6.110582 4.617041 3.884518 34 H 2.644548 4.518941 5.146546 5.956921 4.136226 35 H 6.343383 4.880545 5.735471 4.918472 6.513524 36 H 6.019937 5.791782 4.337660 6.413290 6.495699 37 H 6.910566 4.657053 5.955722 5.393480 7.551916 38 H 3.704743 5.656221 5.087455 5.588535 3.184609 39 H 4.596156 7.261515 3.369174 7.389677 4.183269 40 H 4.721937 8.516103 2.161382 9.973612 6.026179 41 H 5.584366 9.420554 2.144243 9.811922 5.309309 42 H 1.080325 6.935334 4.875566 8.213230 3.150623 43 H 7.626658 1.079884 9.814446 2.942686 8.520568 44 H 3.135518 8.553124 5.900936 8.605607 1.080409 45 H 9.184071 2.744612 11.344261 2.162192 9.659250 46 H 7.221633 4.025468 8.807185 2.146568 6.913511 47 H 10.898872 5.074874 13.184646 3.404355 11.000215 48 H 9.326500 5.884768 11.093068 3.404981 8.707017 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803860 6.149266 8.073750 7.527734 8.391018 33 H 5.757225 4.827792 6.831794 6.066355 6.965023 34 H 7.023107 6.362109 8.230332 7.672173 8.516940 35 H 6.212280 4.762141 7.163627 5.942702 7.048676 36 H 7.669789 6.422938 8.738827 7.661606 8.736437 37 H 6.492547 5.654650 7.606984 6.901281 7.786428 38 H 6.948025 5.177550 7.789635 6.253852 7.489164 39 H 8.782715 6.971050 9.663698 8.043908 9.336450 40 H 11.150937 10.207250 12.381620 11.535055 12.558622 41 H 11.193664 9.449168 12.122512 10.524421 11.819335 42 H 9.270581 8.448048 10.383161 9.653395 10.557736 43 H 2.929510 4.299332 4.257943 5.300040 5.282922 44 H 9.812599 8.162040 10.524237 8.998102 10.152960 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797706 0.000000 33 H 8.279388 3.311499 0.000000 34 H 9.881230 2.593544 1.778255 0.000000 35 H 8.298025 3.058455 4.283609 4.731031 0.000000 36 H 10.024133 2.492620 4.743874 4.530639 1.775885 37 H 9.105331 2.474385 4.898074 4.856638 1.774421 38 H 8.656151 4.034876 2.572571 3.479096 3.481421 39 H 10.486853 4.306806 4.508518 4.617312 3.519995 40 H 13.918042 4.511799 6.141404 4.678095 6.462075 41 H 12.964689 5.797127 6.571480 6.157619 5.546173 42 H 11.837939 4.756415 3.632102 2.540626 6.742266 43 H 6.622844 5.156465 4.671866 5.293194 5.938646 44 H 11.138313 6.907503 4.774782 5.187891 7.120403 45 H 4.583639 6.828259 6.011972 7.076042 6.644555 46 H 4.597385 5.589709 4.282754 5.827120 3.960551 47 H 2.675786 8.947618 7.746395 9.088374 8.163709 48 H 2.675810 8.059886 6.517080 8.175224 6.188010 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979971 4.815647 0.000000 39 H 3.152192 4.691201 2.393735 0.000000 40 H 4.970894 6.179654 6.022943 4.948343 0.000000 41 H 4.520044 6.286692 4.733832 2.493973 4.298048 42 H 6.246018 7.042925 4.522102 5.254217 4.318621 43 H 6.830370 5.623671 6.644710 8.319352 9.355835 44 H 7.183410 8.308061 3.708463 4.557891 6.825088 45 H 7.949717 6.655210 7.500014 9.294446 11.201728 46 H 5.631415 5.100174 4.218951 5.944176 9.440404 47 H 9.706770 8.492952 8.835915 10.724543 13.291399 48 H 7.932004 7.348988 6.309214 8.009162 11.863805 41 42 43 44 45 41 H 0.000000 42 H 6.042074 0.000000 43 H 10.463759 7.606375 0.000000 44 H 5.539918 4.166541 9.360687 0.000000 45 H 11.637185 9.364423 2.295326 10.334844 0.000000 46 H 8.426023 7.827502 4.765936 7.323021 4.294904 47 H 13.175538 11.236723 4.714741 11.497051 2.454857 48 H 10.459983 10.014316 6.315969 8.904272 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833750 0.0627200 0.0596629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9428481571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9007308672 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 5.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2598 192. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000505 -0.000003379 -0.000002251 2 9 0.000000357 -0.000002284 -0.000000378 3 9 -0.000000331 0.000001995 0.000000439 4 8 -0.000000282 0.000001465 0.000000611 5 7 0.000000164 -0.000000633 0.000003044 6 7 0.000000371 -0.000000191 -0.000001783 7 7 0.000000191 0.000000596 0.000004199 8 7 0.000000313 -0.000000954 0.000005794 9 7 0.000000313 0.000002132 -0.000000853 10 6 0.000000039 0.000000080 0.000000228 11 6 -0.000000026 -0.000000105 -0.000001709 12 6 0.000000261 -0.000001351 0.000001504 13 6 -0.000000131 0.000000538 0.000000193 14 6 -0.000000244 0.000001150 -0.000003183 15 6 -0.000000222 -0.000001541 -0.000001638 16 6 0.000000100 -0.000000590 -0.000000016 17 6 -0.000000463 0.000002425 0.000000638 18 6 0.000000329 -0.000001584 -0.000001655 19 6 0.000000056 -0.000000178 0.000000125 20 6 -0.000000457 0.000002874 0.000000671 21 6 0.000000235 -0.000001340 0.000003980 22 6 0.000000538 -0.000003231 -0.000002344 23 6 -0.000000287 0.000001590 0.000000285 24 6 0.000000124 -0.000000842 -0.000001478 25 6 -0.000000096 0.000000404 0.000005696 26 6 0.000000213 -0.000001643 -0.000002066 27 6 -0.000000126 0.000000822 -0.000000882 28 6 0.000000115 -0.000001077 -0.000001807 29 6 -0.000000269 0.000001619 -0.000000512 30 6 -0.000000140 0.000000589 -0.000001003 31 6 -0.000000979 0.000001109 -0.000000426 32 1 0.000000213 -0.000001437 -0.000002188 33 1 0.000000300 -0.000001413 0.000001606 34 1 0.000000468 -0.000002573 0.000001072 35 1 -0.000000473 0.000002155 -0.000002689 36 1 -0.000000361 0.000001718 -0.000003029 37 1 -0.000000199 0.000000686 -0.000004423 38 1 -0.000000244 0.000001936 0.000001901 39 1 -0.000000512 0.000003359 0.000000758 40 1 0.000000202 -0.000001160 -0.000000183 41 1 -0.000000700 0.000004193 0.000000933 42 1 0.000000576 -0.000002811 0.000003734 43 1 0.000000700 -0.000004365 -0.000002312 44 1 -0.000000139 0.000001591 0.000006562 45 1 0.000000490 -0.000003089 -0.000002591 46 1 -0.000000275 0.000001668 -0.000000442 47 1 0.000000283 -0.000001852 -0.000002145 48 1 -0.000000498 0.000002925 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006562 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 0.000000755 RMS 0.000000080 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= -3.41D-11 DEPred=-3.55D-11 R= 9.62D-01 Trust test= 9.62D-01 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00299 0.00370 0.00501 0.00507 0.00570 Eigenvalues --- 0.00834 0.01016 0.01205 0.01509 0.01514 Eigenvalues --- 0.01725 0.01857 0.01925 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02214 0.02222 0.02231 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02481 Eigenvalues --- 0.02517 0.02622 0.02793 0.03691 0.03981 Eigenvalues --- 0.05022 0.05179 0.05317 0.05522 0.05622 Eigenvalues --- 0.05701 0.06007 0.06400 0.06540 0.06965 Eigenvalues --- 0.08197 0.08433 0.08443 0.09335 0.12304 Eigenvalues --- 0.14649 0.15151 0.15514 0.15903 0.15979 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16110 0.16183 0.16482 0.16741 Eigenvalues --- 0.17353 0.19614 0.21587 0.22109 0.22216 Eigenvalues --- 0.22878 0.23162 0.23281 0.24086 0.24096 Eigenvalues --- 0.24649 0.24865 0.24941 0.25023 0.25118 Eigenvalues --- 0.25684 0.25888 0.26406 0.27012 0.28018 Eigenvalues --- 0.28793 0.29573 0.30119 0.31628 0.31923 Eigenvalues --- 0.32724 0.33306 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34714 0.34886 0.35033 0.35249 Eigenvalues --- 0.35492 0.35497 0.35580 0.35618 0.35674 Eigenvalues --- 0.35760 0.35808 0.36067 0.36078 0.36598 Eigenvalues --- 0.37165 0.40725 0.41773 0.42350 0.42701 Eigenvalues --- 0.43002 0.43758 0.44347 0.46094 0.46662 Eigenvalues --- 0.46775 0.47001 0.47647 0.47886 0.48030 Eigenvalues --- 0.48435 0.49327 0.50079 0.50643 0.52277 Eigenvalues --- 0.52599 0.53745 0.55726 0.56581 0.61417 Eigenvalues --- 0.63954 0.67740 1.33712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-4.39191201D-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= 2.98670415D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001201 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 -0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63406 0.00000 0.00000 -0.00000 -0.00000 2.63406 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 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 2.61512 -0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 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 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91076 A14 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 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A40 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A44 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A45 2.00376 -0.00000 0.00000 0.00000 0.00000 2.00376 A46 2.07385 -0.00000 0.00000 -0.00000 -0.00000 2.07385 A47 2.20548 0.00000 0.00000 -0.00000 -0.00000 2.20548 A48 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 A49 2.11168 -0.00000 0.00000 -0.00000 -0.00000 2.11168 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06630 -0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A53 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A54 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A55 2.14144 -0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21416 -0.00000 0.00000 -0.00000 -0.00000 2.21416 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11087 -0.00000 0.00000 0.00000 0.00000 2.11087 A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25126 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08399 -0.00000 0.00000 -0.00000 -0.00000 2.08398 A62 2.13095 -0.00000 0.00000 0.00000 0.00000 2.13095 A63 2.12093 0.00000 0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12366 -0.00000 0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 -0.00000 0.00000 -0.00000 -0.00000 2.15687 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A71 2.07408 -0.00000 0.00000 0.00000 0.00000 2.07408 A72 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A74 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A75 2.08853 0.00000 0.00000 -0.00000 -0.00000 2.08853 A76 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A77 2.09560 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-1.02798 D11 1.05834 -0.00000 0.00000 -0.00000 -0.00000 1.05834 D12 3.12150 -0.00000 0.00000 -0.00000 -0.00000 3.12150 D13 1.97331 -0.00000 0.00000 -0.00001 -0.00001 1.97330 D14 -2.22356 -0.00000 0.00000 -0.00001 -0.00001 -2.22356 D15 -0.16040 -0.00000 0.00000 -0.00001 -0.00001 -0.16041 D16 -0.01601 0.00000 0.00000 0.00000 0.00000 -0.01601 D17 3.13210 0.00000 0.00000 0.00000 0.00000 3.13210 D18 -3.02901 0.00000 0.00000 0.00000 0.00000 -3.02900 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 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13801 D22 0.00216 -0.00000 0.00000 -0.00000 -0.00000 0.00216 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00076 D25 3.13551 0.00000 0.00000 0.00000 0.00000 3.13551 D26 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13407 0.00000 0.00000 -0.00000 -0.00000 -3.13407 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 -0.92100 0.00000 0.00000 -0.00000 -0.00000 -0.92100 D31 1.25065 -0.00000 0.00000 -0.00000 -0.00000 1.25064 D32 -2.98688 0.00000 0.00000 -0.00000 -0.00000 -2.98688 D33 -2.99180 -0.00000 0.00000 -0.00000 -0.00000 -2.99180 D34 -0.82016 -0.00000 0.00000 -0.00000 -0.00000 -0.82016 D35 1.22550 0.00000 0.00000 -0.00000 -0.00000 1.22550 D36 1.17503 -0.00000 0.00000 -0.00000 -0.00000 1.17502 D37 -2.93652 -0.00000 0.00000 -0.00000 -0.00000 -2.93652 D38 -0.89086 -0.00000 0.00000 -0.00000 -0.00000 -0.89086 D39 1.23023 -0.00000 0.00000 -0.00000 -0.00000 1.23023 D40 -0.85392 0.00000 0.00000 -0.00000 -0.00000 -0.85392 D41 -2.96111 -0.00000 0.00000 -0.00000 -0.00000 -2.96111 D42 -2.99817 0.00000 0.00000 -0.00000 -0.00000 -2.99817 D43 1.20087 0.00000 0.00000 0.00000 0.00000 1.20087 D44 -0.90632 0.00000 0.00000 -0.00000 -0.00000 -0.90632 D45 -0.88798 -0.00000 0.00000 -0.00000 -0.00000 -0.88798 D46 -2.97212 -0.00000 0.00000 -0.00000 -0.00000 -2.97212 D47 1.20387 -0.00000 0.00000 -0.00000 -0.00000 1.20387 D48 -3.07139 -0.00000 0.00000 -0.00000 -0.00000 -3.07139 D49 0.06379 -0.00000 0.00000 -0.00000 -0.00000 0.06378 D50 1.14894 0.00000 0.00000 -0.00000 -0.00000 1.14894 D51 -1.99907 0.00000 0.00000 -0.00000 -0.00000 -1.99907 D52 -0.96975 -0.00000 0.00000 -0.00000 -0.00000 -0.96976 D53 2.16542 -0.00000 0.00000 -0.00000 -0.00000 2.16542 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98381 0.00000 0.00000 -0.00000 -0.00000 -0.98381 D56 -3.07151 0.00000 0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07248 -0.00000 0.00000 -0.00000 -0.00000 -1.07249 D58 3.10833 -0.00000 0.00000 -0.00000 -0.00000 3.10833 D59 1.02063 -0.00000 0.00000 -0.00000 -0.00000 1.02062 D60 -3.12412 -0.00000 0.00000 -0.00000 -0.00000 -3.12412 D61 1.05670 -0.00000 0.00000 -0.00000 -0.00000 1.05669 D62 -1.03101 -0.00000 0.00000 -0.00000 -0.00000 -1.03101 D63 1.93004 0.00000 0.00000 -0.00000 -0.00000 1.93004 D64 -1.22217 0.00000 0.00000 -0.00000 -0.00000 -1.22217 D65 -2.17095 -0.00000 0.00000 -0.00000 -0.00000 -2.17095 D66 0.96001 -0.00000 0.00000 -0.00000 -0.00000 0.96001 D67 -0.10471 -0.00000 0.00000 -0.00000 -0.00000 -0.10471 D68 3.02626 -0.00000 0.00000 -0.00000 -0.00000 3.02626 D69 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D70 3.13090 0.00000 0.00000 0.00000 0.00000 3.13090 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 -3.13281 -0.00000 0.00000 -0.00000 -0.00000 -3.13281 D74 0.01622 0.00000 0.00000 0.00000 0.00000 0.01622 D75 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13139 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 -0.00675 -0.00000 0.00000 -0.00000 -0.00000 -0.00675 D85 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 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 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92632 0.00000 0.00000 0.00001 0.00001 -2.92631 D90 0.21691 0.00000 0.00000 0.00001 0.00001 0.21691 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 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D96 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D97 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13064 -0.00000 0.00000 -0.00000 -0.00000 -3.13064 D102 0.02405 0.00000 0.00000 0.00000 0.00000 0.02405 D103 0.00933 -0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11917 0.00000 0.00000 0.00000 0.00000 -3.11917 D105 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D106 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13695 0.00000 0.00000 0.00000 0.00000 3.13695 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 3.12347 -0.00000 0.00000 -0.00000 -0.00000 3.12347 D112 -0.01142 -0.00000 0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 -0.00000 0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.548605D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763098 -1.701466 2.596207 2 9 0 -3.549688 -0.999403 1.766644 3 9 0 -6.991881 -0.956875 -1.398846 4 8 0 -0.814833 0.236307 -1.265780 5 7 0 -2.119033 2.019098 0.700559 6 7 0 1.555730 -1.052736 0.249916 7 7 0 -1.848836 2.725699 -0.421743 8 7 0 -3.658611 3.572126 0.623436 9 7 0 8.632990 0.990680 -1.670344 10 6 0 -1.514115 -0.222443 -0.134675 11 6 0 -0.878732 -1.580946 0.288767 12 6 0 -1.367031 0.817489 1.003875 13 6 0 -2.998752 -0.433059 -0.467697 14 6 0 -0.818906 -2.561928 -0.886626 15 6 0 0.489458 -1.408502 0.897815 16 6 0 -3.943044 -0.805895 0.487409 17 6 0 -3.470906 -0.247750 -1.767055 18 6 0 2.658960 -0.984304 1.074909 19 6 0 -5.286150 -0.988192 0.208280 20 6 0 -4.810074 -0.420051 -2.100264 21 6 0 -3.203607 2.529757 1.300440 22 6 0 2.417501 -1.300456 2.383291 23 6 0 -5.695418 -0.787366 -1.100567 24 6 0 3.953995 -0.573949 0.498523 25 6 0 -2.799170 3.644529 -0.422086 26 6 0 5.152194 -0.726511 1.207409 27 6 0 3.990382 -0.016937 -0.785684 28 6 0 6.357598 -0.323731 0.655651 29 6 0 5.190394 0.387345 -1.349002 30 6 0 6.379623 0.236326 -0.627149 31 6 0 7.625804 0.653234 -1.204207 32 1 0 -1.530266 -1.997718 1.061599 33 1 0 -0.312859 1.081546 1.107244 34 1 0 -1.734971 0.429388 1.952512 35 1 0 -0.160215 -2.178914 -1.666821 36 1 0 -1.815033 -2.714685 -1.308636 37 1 0 -0.436385 -3.527159 -0.546761 38 1 0 -1.012600 1.183136 -1.366245 39 1 0 -2.758071 0.032883 -2.532529 40 1 0 -5.983065 -1.274465 0.985475 41 1 0 -5.163988 -0.273766 -3.113419 42 1 0 -3.612925 2.120654 2.212687 43 1 0 3.102406 -1.307270 3.218162 44 1 0 -2.866836 4.390486 -1.200709 45 1 0 5.152731 -1.174194 2.194935 46 1 0 3.064075 0.097161 -1.335982 47 1 0 7.280626 -0.446643 1.210528 48 1 0 5.210032 0.820283 -2.342672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447605 0.000000 3 F 8.755259 4.676626 0.000000 4 O 4.599976 4.266382 6.292640 0.000000 5 N 5.073732 3.506375 6.083467 2.957325 0.000000 6 N 2.560116 5.326219 8.705703 3.094922 4.810731 7 N 5.960706 4.643095 6.400546 2.824647 1.353460 8 N 7.159198 4.713562 5.975965 4.773248 2.188183 9 N 9.348064 12.813702 15.748120 9.486522 11.058247 10 C 3.851094 2.891755 5.669519 1.406714 2.467398 11 C 2.834503 3.107462 6.372448 2.392302 3.829913 12 C 3.663073 2.940562 6.368703 2.407079 1.449612 13 C 5.014766 2.369928 4.133583 2.419605 2.855136 14 C 3.920874 4.115641 6.398765 2.823809 5.019491 15 C 1.745062 4.151739 7.838945 3.014584 4.311796 16 C 5.234200 1.352264 3.588337 3.734375 3.369427 17 C 6.251250 3.613616 3.610499 2.745963 3.613209 18 C 2.534357 6.247083 9.962879 4.363022 5.655951 19 C 6.542504 2.333222 2.343790 4.864661 4.395084 20 C 7.399940 4.108187 2.353817 4.133899 4.586476 21 C 5.942811 3.576603 5.813241 4.189467 1.340495 22 C 1.715573 6.006516 10.146875 5.111296 5.867808 23 C 7.497609 3.587480 1.341089 4.989521 4.889870 24 C 3.981632 7.621969 11.115703 5.148883 6.606541 25 C 7.097852 5.188442 6.301255 4.033037 2.089245 26 C 4.705683 8.724102 12.422729 6.530627 7.788839 27 C 4.968922 8.020740 11.039454 4.835774 6.609032 28 C 6.079666 9.992255 13.521480 7.446429 8.794552 29 C 6.287190 9.381864 12.256315 6.007703 7.764731 30 C 6.759469 10.288271 13.446798 7.222746 8.784546 31 C 8.190512 11.681130 14.707381 8.451152 10.022752 32 H 2.775303 2.360464 6.079999 3.304452 4.075759 33 H 3.334644 3.904130 7.419231 2.568590 2.075250 34 H 3.345927 2.317151 6.386582 3.352810 2.059629 35 H 4.387923 4.966735 6.945275 2.534295 5.202381 36 H 4.787605 3.925375 5.467888 3.116182 5.151503 37 H 3.827552 4.629692 7.092739 3.850181 5.928582 38 H 5.212969 4.584244 6.350789 0.972465 2.488917 39 H 6.458369 4.491678 4.493329 2.328564 3.847893 40 H 6.948921 2.570448 2.608363 5.836198 5.085222 41 H 8.352754 5.191101 2.597613 4.752798 5.392161 42 H 5.822823 3.152414 5.825092 4.845598 2.128041 43 H 2.452464 6.815573 11.105591 6.150864 6.683298 44 H 8.043933 6.190507 6.756443 4.633805 3.130097 45 H 4.439360 8.714705 12.667048 7.041156 8.081388 46 H 4.898129 7.387193 10.111242 3.882038 5.891176 47 H 6.780328 10.858661 14.518045 8.493232 9.731061 48 H 7.108232 9.845326 12.366721 6.148148 8.025809 6 7 8 9 10 6 N 0.000000 7 N 5.130183 0.000000 8 N 6.979844 2.254800 0.000000 9 N 7.612526 10.697569 12.767488 0.000000 10 C 3.203318 2.980938 4.424065 10.334102 0.000000 11 C 2.491409 4.471366 5.864630 10.046105 1.558379 12 C 3.550877 2.430184 3.603346 10.352867 1.548996 13 C 4.652126 3.361870 4.203272 11.780102 1.536037 14 C 3.034515 5.407021 6.926098 10.127861 2.553808 15 C 1.297412 4.929551 6.487559 8.869533 2.546974 16 C 5.509433 4.205285 4.389359 12.885659 2.574316 17 C 5.475696 3.644499 4.510114 12.167471 2.548399 18 C 1.379280 6.026966 7.802345 6.864838 4.411131 19 C 6.842311 5.099513 4.859808 14.184061 3.864225 20 C 6.815211 4.634879 4.968086 13.523718 3.842647 21 C 6.048896 2.199934 1.323592 12.300379 3.533913 22 C 2.314152 6.502290 7.984878 7.766180 4.791645 23 C 7.380608 5.253439 5.111354 14.449546 4.328439 24 C 2.458194 6.738503 8.669332 5.389345 5.515860 25 C 6.440578 1.321886 1.355359 11.802344 4.085027 26 C 3.736009 7.974103 9.820875 4.831786 6.818720 27 C 2.841281 6.461499 8.565867 4.832362 5.546668 28 C 4.873808 8.820735 10.747241 3.509321 7.911936 29 C 4.223879 7.475191 9.609279 3.509806 6.840824 30 C 5.069603 8.599228 10.651652 2.595181 7.922380 31 C 6.470749 9.730168 11.798230 1.159990 9.243853 32 H 3.327941 4.961095 5.978712 10.940100 2.140779 33 H 2.963410 2.720344 4.198943 9.367575 2.164664 34 H 3.990518 3.305011 3.917096 10.997033 2.197729 35 H 2.808314 5.334500 7.110451 9.347021 2.829893 36 H 4.068562 5.512304 6.830496 11.091516 2.771282 37 H 3.275055 6.411621 7.883651 10.194452 3.500352 38 H 3.769273 1.992706 4.082583 9.652301 1.934924 39 H 5.246852 3.540252 4.826731 11.463726 2.713360 40 H 7.577839 5.922282 5.387356 15.027086 4.725781 41 H 7.554696 5.218442 5.569661 13.929748 4.711382 42 H 6.374784 3.227741 2.152807 12.896403 3.924949 43 H 3.356705 7.350411 8.732265 7.730810 5.807807 44 H 7.161848 2.101101 2.150378 12.001051 4.923961 45 H 4.090998 8.430784 10.130988 5.633760 7.125991 46 H 2.472335 5.646393 7.817239 5.650043 4.743955 47 H 5.836485 9.801793 11.668852 3.492021 8.899848 48 H 4.856298 7.559643 9.747988 3.492520 7.153787 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910869 3.075600 0.000000 15 C 1.507521 2.900489 3.870881 2.495283 0.000000 16 C 3.167044 3.088358 1.393887 3.838211 4.492065 17 C 3.566956 3.638554 1.394847 3.628178 4.912571 18 C 3.672774 4.411361 5.890094 4.293258 2.217667 19 C 4.447827 4.387818 2.448940 4.861248 5.831789 20 C 4.744533 4.798096 2.438510 4.689347 6.168513 21 C 4.829741 2.528403 3.456378 6.032852 5.413937 22 C 3.915464 4.550951 6.181934 4.770534 2.436321 23 C 5.075479 5.073379 2.792502 5.193767 6.529321 24 C 4.940980 5.523115 7.020977 5.352689 3.585935 25 C 5.612395 3.475132 4.082724 6.531260 6.171737 26 C 6.160034 6.702660 8.326464 6.588457 4.722506 27 C 5.225785 5.709699 7.008727 5.442096 4.126389 28 C 7.353888 7.816236 9.424179 7.674005 5.972473 29 C 6.587165 6.980035 8.277190 6.709969 5.511085 30 C 7.538243 7.937799 9.403586 7.727637 6.302779 31 C 8.918949 9.261408 10.705310 9.041639 7.719888 32 H 1.093373 2.820526 2.635025 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184078 2.624484 34 H 2.746385 1.088997 2.863279 4.224671 3.072183 35 H 2.167523 4.191355 3.541638 1.090540 2.755534 36 H 2.171110 4.245546 2.704475 1.092564 3.447494 37 H 2.163683 4.706011 4.018138 1.092475 2.726296 38 H 3.224458 2.424209 2.713719 3.780615 3.754827 39 H 3.754473 3.880303 2.130390 3.633511 4.938755 40 H 5.160770 5.067976 3.424295 5.641884 6.474504 41 H 5.625567 5.706122 3.422494 5.392034 7.024177 42 H 4.987898 2.864177 3.752748 6.272070 5.568966 43 H 4.950324 5.421580 7.181498 5.813788 3.495962 44 H 6.467541 4.458241 4.880706 7.254566 7.021166 45 H 6.338570 6.920457 8.607297 6.861652 4.845981 46 H 4.582748 5.062461 6.147595 4.727601 3.726328 47 H 8.289234 8.742008 10.415480 8.629884 6.866070 48 H 7.054319 7.379508 8.512962 7.064525 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630494 6.796656 0.000000 19 C 1.383864 2.783039 7.992236 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512030 4.146747 6.838799 4.231520 4.779841 22 C 6.655486 7.280583 1.367523 8.010893 8.550743 23 C 2.364916 2.384082 8.635226 1.385969 1.384973 24 C 7.900452 7.769710 1.475712 9.253978 9.142553 25 C 4.684218 4.172530 7.311516 5.295709 4.835373 26 C 9.124037 9.134248 2.510025 10.489316 10.501495 27 C 8.073565 7.529089 2.484006 9.380050 8.907224 28 C 10.313293 10.122982 3.780483 11.671269 11.503097 29 C 9.392333 8.694609 3.763632 10.680599 10.061095 30 C 10.434842 9.928074 4.269692 11.759577 11.305318 31 C 11.782566 11.147445 5.704860 13.092285 12.514228 32 H 2.751660 3.850942 4.310081 3.981703 4.821156 33 H 4.138221 4.472347 3.619460 5.461280 5.724321 34 H 2.923703 4.160188 4.698440 4.202707 5.157790 35 H 4.564612 3.834073 4.109979 5.586504 4.990256 36 H 3.376046 3.006298 5.356502 4.162987 3.855164 37 H 4.557570 4.631626 4.321699 5.525998 5.585396 38 H 3.997471 2.872517 4.912980 5.045495 4.186860 39 H 3.350781 1.082977 6.587299 3.865981 2.145394 40 H 2.151584 3.865424 8.647357 1.082440 3.409944 41 H 3.839248 2.163307 8.901992 3.399854 1.083114 42 H 3.413247 4.633342 7.090265 4.059834 5.146833 43 H 7.572763 8.317655 2.212348 8.917907 9.574975 44 H 5.568692 4.711569 8.037489 6.063703 5.265609 45 H 9.261987 9.535343 2.740330 10.627870 10.875429 46 H 7.296573 6.558259 2.673215 8.560899 7.928042 47 H 11.252676 11.158001 4.654811 12.618305 12.535832 48 H 9.717644 8.765313 4.630805 10.952067 10.099491 21 22 23 24 25 21 C 0.000000 22 C 6.887666 0.000000 23 C 4.793460 8.844206 0.000000 24 C 7.842660 2.537908 9.783343 0.000000 25 C 2.091263 7.716001 5.337630 8.015504 0.000000 26 C 8.968352 3.031609 11.090588 1.400527 9.218754 27 C 7.911449 3.763479 9.721493 1.400276 7.722470 28 C 9.998739 4.411700 12.189112 2.421695 10.037679 29 C 9.059179 4.946476 10.951830 2.422007 8.677647 30 C 10.040603 5.207962 12.127601 2.794165 9.793270 31 C 11.272565 6.619174 13.399292 4.229355 10.873805 32 H 4.832715 4.221126 4.846484 5.693969 5.970460 33 H 3.238991 3.841496 6.110582 4.617060 3.884517 34 H 2.644549 4.518954 5.146545 5.956937 4.136226 35 H 6.343378 4.880545 5.735462 4.918471 6.513520 36 H 6.019932 5.791779 4.337654 6.413287 6.495698 37 H 6.910564 4.657045 5.955720 5.393468 7.551914 38 H 3.704741 5.656221 5.087460 5.588539 3.184608 39 H 4.596143 7.261517 3.369174 7.389679 4.183258 40 H 4.721938 8.516106 2.161383 9.973615 6.026186 41 H 5.584351 9.420556 2.144243 9.811923 5.309301 42 H 1.080325 6.935354 4.875552 8.213253 3.150623 43 H 7.626678 1.079884 9.814449 2.942685 8.520581 44 H 3.135518 8.553133 5.900937 8.605622 1.080409 45 H 9.184103 2.744614 11.344263 2.162192 9.659276 46 H 7.221640 4.025467 8.807187 2.146568 6.913514 47 H 10.898907 5.074875 13.184649 3.404355 11.000246 48 H 9.326515 5.884767 11.093070 3.404981 8.707028 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803858 6.149268 8.073749 7.527735 8.391017 33 H 5.757248 4.827807 6.831818 6.066371 6.965044 34 H 7.023127 6.362121 8.230353 7.672186 8.516957 35 H 6.212275 4.762143 7.163622 5.942703 7.048673 36 H 7.669782 6.422940 8.738820 7.661607 8.736434 37 H 6.492530 5.654644 7.606967 6.901273 7.786415 38 H 6.948030 5.177552 7.789642 6.253856 7.489170 39 H 8.782717 6.971052 9.663700 8.043910 9.336452 40 H 11.150941 10.207253 12.381625 11.535059 12.558627 41 H 11.193665 9.449168 12.122513 10.524422 11.819335 42 H 9.270612 8.448065 10.383194 9.653415 10.557764 43 H 2.929511 4.299330 4.257944 5.300038 5.282921 44 H 9.812621 8.162050 10.524262 8.998115 10.152981 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279409 3.311500 0.000000 34 H 9.881249 2.593544 1.778255 0.000000 35 H 8.298022 3.058455 4.283613 4.731032 0.000000 36 H 10.024129 2.492618 4.743878 4.530639 1.775885 37 H 9.105317 2.474386 4.898077 4.856640 1.774421 38 H 8.656158 4.034877 2.572568 3.479095 3.481420 39 H 10.486855 4.306809 4.508515 4.617309 3.519993 40 H 13.918047 4.511797 6.141405 4.678096 6.462065 41 H 12.964689 5.797130 6.571478 6.157616 5.546167 42 H 11.837969 4.756413 3.632105 2.540627 6.742261 43 H 6.622843 5.156464 4.671878 5.293209 5.938646 44 H 11.138337 6.907503 4.774780 5.187891 7.120398 45 H 4.583639 6.828257 6.011997 7.076064 6.644548 46 H 4.597385 5.589712 4.282763 5.827127 3.960558 47 H 2.675785 8.947616 7.746421 9.088397 8.163701 48 H 2.675810 8.059888 6.517093 8.175235 6.188014 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979977 4.815646 0.000000 39 H 3.152200 4.691205 2.393736 0.000000 40 H 4.970882 6.179647 6.022948 4.948343 0.000000 41 H 4.520047 6.286694 4.733836 2.493973 4.298048 42 H 6.246010 7.042922 4.522100 5.254202 4.318616 43 H 6.830367 5.623663 6.644710 8.319353 9.355840 44 H 7.183410 8.308059 3.708462 4.557881 6.825097 45 H 7.949708 6.655190 7.500020 9.294447 11.201732 46 H 5.631422 5.100175 4.218950 5.944177 9.440406 47 H 9.706761 8.492932 8.835923 10.724545 13.291404 48 H 7.932009 7.348984 6.309217 8.009164 11.863808 41 42 43 44 45 41 H 0.000000 42 H 6.042056 0.000000 43 H 10.463761 7.606399 0.000000 44 H 5.539911 4.166540 9.360698 0.000000 45 H 11.637185 9.364458 2.295329 10.334869 0.000000 46 H 8.426024 7.827510 4.765933 7.323022 4.294904 47 H 13.175538 11.236761 4.714742 11.497081 2.454857 48 H 10.459985 10.014331 6.315967 8.904281 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833751 0.0627199 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9422146413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9000973530 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.33D-15 for 3135. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3481. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3121 594. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 3 cycles NFock= 3 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 0.000000556 -0.000003426 -0.000002294 2 9 0.000000397 -0.000002244 -0.000000373 3 9 -0.000000296 0.000002014 0.000000481 4 8 -0.000000329 0.000001677 0.000000617 5 7 0.000000306 -0.000001058 0.000003325 6 7 -0.000000165 -0.000000525 -0.000001567 7 7 -0.000000170 0.000000505 0.000004021 8 7 0.000000285 -0.000000692 0.000005602 9 7 -0.000000511 0.000001891 -0.000000467 10 6 -0.000000017 0.000000215 0.000000192 11 6 0.000000075 -0.000000406 -0.000001761 12 6 0.000000292 -0.000001383 0.000001532 13 6 -0.000000053 0.000000686 0.000000159 14 6 -0.000000277 0.000001196 -0.000003080 15 6 0.000000345 -0.000001139 -0.000001953 16 6 0.000000042 -0.000000560 -0.000000022 17 6 -0.000000345 0.000002365 0.000000596 18 6 0.000000093 -0.000001471 -0.000001871 19 6 0.000000038 -0.000000141 0.000000009 20 6 -0.000000499 0.000002848 0.000000680 21 6 0.000000334 -0.000001655 0.000004216 22 6 0.000000532 -0.000003261 -0.000002018 23 6 -0.000000310 0.000001570 0.000000363 24 6 0.000000133 -0.000000791 -0.000001543 25 6 0.000000043 0.000000716 0.000005538 26 6 0.000000323 -0.000001794 -0.000001972 27 6 -0.000000182 0.000000916 -0.000000866 28 6 0.000000168 -0.000000992 -0.000001817 29 6 -0.000000193 0.000001556 -0.000000537 30 6 -0.000000024 0.000000668 -0.000001083 31 6 -0.000000234 0.000001319 -0.000000767 32 1 0.000000196 -0.000001386 -0.000002155 33 1 0.000000315 -0.000001526 0.000001622 34 1 0.000000463 -0.000002511 0.000001070 35 1 -0.000000437 0.000002160 -0.000002704 36 1 -0.000000374 0.000001739 -0.000003035 37 1 -0.000000214 0.000000708 -0.000004417 38 1 -0.000000273 0.000001750 0.000001903 39 1 -0.000000574 0.000003365 0.000000797 40 1 0.000000187 -0.000001149 -0.000000202 41 1 -0.000000711 0.000004201 0.000000931 42 1 0.000000599 -0.000002849 0.000003737 43 1 0.000000720 -0.000004350 -0.000002288 44 1 -0.000000138 0.000001623 0.000006540 45 1 0.000000459 -0.000003035 -0.000002573 46 1 -0.000000307 0.000001587 -0.000000466 47 1 0.000000243 -0.000001786 -0.000002107 48 1 -0.000000511 0.000002856 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006540 RMS 0.000001800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000078 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= -6.82D-12 DEPred=-5.55D-12 R= 1.23D+00 Trust test= 1.23D+00 RLast= 3.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00299 0.00370 0.00501 0.00507 0.00570 Eigenvalues --- 0.00834 0.01016 0.01205 0.01509 0.01514 Eigenvalues --- 0.01725 0.01857 0.01925 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02214 0.02222 0.02231 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02481 Eigenvalues --- 0.02517 0.02622 0.02793 0.03691 0.03981 Eigenvalues --- 0.05022 0.05179 0.05317 0.05522 0.05622 Eigenvalues --- 0.05701 0.06007 0.06400 0.06540 0.06965 Eigenvalues --- 0.08197 0.08433 0.08443 0.09335 0.12304 Eigenvalues --- 0.14649 0.15151 0.15514 0.15903 0.15979 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16110 0.16183 0.16482 0.16741 Eigenvalues --- 0.17353 0.19614 0.21587 0.22109 0.22216 Eigenvalues --- 0.22878 0.23162 0.23281 0.24086 0.24096 Eigenvalues --- 0.24649 0.24865 0.24941 0.25023 0.25118 Eigenvalues --- 0.25684 0.25888 0.26406 0.27012 0.28018 Eigenvalues --- 0.28793 0.29573 0.30119 0.31628 0.31923 Eigenvalues --- 0.32724 0.33306 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34714 0.34886 0.35033 0.35249 Eigenvalues --- 0.35492 0.35497 0.35580 0.35618 0.35674 Eigenvalues --- 0.35760 0.35808 0.36067 0.36078 0.36598 Eigenvalues --- 0.37165 0.40725 0.41773 0.42350 0.42701 Eigenvalues --- 0.43002 0.43758 0.44347 0.46094 0.46662 Eigenvalues --- 0.46775 0.47001 0.47647 0.47886 0.48030 Eigenvalues --- 0.48435 0.49327 0.50079 0.50643 0.52277 Eigenvalues --- 0.52599 0.53745 0.55726 0.56581 0.61417 Eigenvalues --- 0.63954 0.67740 1.33712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.25911404D-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= 2.98670424D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003269 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 -0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63406 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 -0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 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 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91076 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96069 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 -0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 -0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 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0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.817985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763091 -1.701473 2.596201 2 9 0 -3.549692 -0.999404 1.766641 3 9 0 -6.991887 -0.956841 -1.398846 4 8 0 -0.814831 0.236297 -1.265782 5 7 0 -2.119018 2.019085 0.700568 6 7 0 1.555728 -1.052757 0.249908 7 7 0 -1.848823 2.725687 -0.421734 8 7 0 -3.658578 3.572131 0.623465 9 7 0 8.632976 0.990713 -1.670336 10 6 0 -1.514114 -0.222456 -0.134679 11 6 0 -0.878735 -1.580963 0.288757 12 6 0 -1.367023 0.817470 1.003876 13 6 0 -2.998752 -0.433061 -0.467701 14 6 0 -0.818912 -2.561939 -0.886640 15 6 0 0.489455 -1.408521 0.897805 16 6 0 -3.943047 -0.805890 0.487406 17 6 0 -3.470906 -0.247748 -1.767058 18 6 0 2.658955 -0.984312 1.074904 19 6 0 -5.286154 -0.988175 0.208277 20 6 0 -4.810075 -0.420036 -2.100266 21 6 0 -3.203580 2.529753 1.300460 22 6 0 2.417492 -1.300455 2.383288 23 6 0 -5.695422 -0.787345 -1.100568 24 6 0 3.953988 -0.573951 0.498520 25 6 0 -2.799145 3.644530 -0.422064 26 6 0 5.152181 -0.726458 1.207429 27 6 0 3.990381 -0.016988 -0.785708 28 6 0 6.357584 -0.323668 0.655674 29 6 0 5.190392 0.387300 -1.349025 30 6 0 6.379614 0.236340 -0.627148 31 6 0 7.625792 0.653258 -1.204203 32 1 0 -1.530269 -1.997736 1.061589 33 1 0 -0.312848 1.081519 1.107244 34 1 0 -1.734962 0.429367 1.952513 35 1 0 -0.160223 -2.178922 -1.666835 36 1 0 -1.815040 -2.714692 -1.308649 37 1 0 -0.436392 -3.527172 -0.546780 38 1 0 -1.012596 1.183126 -1.366243 39 1 0 -2.758070 0.032881 -2.532532 40 1 0 -5.983072 -1.274443 0.985473 41 1 0 -5.163989 -0.273747 -3.113420 42 1 0 -3.612895 2.120652 2.212710 43 1 0 3.102394 -1.307261 3.218161 44 1 0 -2.866809 4.390490 -1.200683 45 1 0 5.152715 -1.174099 2.194973 46 1 0 3.064080 0.097065 -1.336025 47 1 0 7.280606 -0.446534 1.210571 48 1 0 5.210034 0.820199 -2.342711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447602 0.000000 3 F 8.755259 4.676626 0.000000 4 O 4.599968 4.266381 6.292639 0.000000 5 N 5.073709 3.506368 6.083464 2.957325 0.000000 6 N 2.560116 5.326221 8.705706 3.094920 4.810724 7 N 5.960685 4.643086 6.400537 2.824645 1.353460 8 N 7.159172 4.713559 5.975975 4.773253 2.188183 9 N 9.348064 12.813695 15.748112 9.486510 11.058214 10 C 3.851085 2.891754 5.669519 1.406714 2.467398 11 C 2.834503 3.107468 6.372453 2.392302 3.829913 12 C 3.663052 2.940558 6.368701 2.407079 1.449611 13 C 5.014760 2.369928 4.133583 2.419604 2.855137 14 C 3.920882 4.115649 6.398774 2.823808 5.019491 15 C 1.745063 4.151742 7.838948 3.014581 4.311788 16 C 5.234197 1.352264 3.588337 3.734375 3.369423 17 C 6.251245 3.613616 3.610499 2.745962 3.613213 18 C 2.534357 6.247081 9.962878 4.363013 5.655930 19 C 6.542502 2.333222 2.343790 4.864659 4.395079 20 C 7.399936 4.108187 2.353817 4.133898 4.586478 21 C 5.942785 3.576600 5.813249 4.189470 1.340495 22 C 1.715573 6.006510 10.146873 5.111285 5.867778 23 C 7.497608 3.587481 1.341089 4.989520 4.889868 24 C 3.981632 7.621965 11.115700 5.148874 6.606517 25 C 7.097829 5.188436 6.301254 4.033040 2.089245 26 C 4.705683 8.724093 12.422727 6.530613 7.788789 27 C 4.968923 8.020743 11.039451 4.835772 6.609036 28 C 6.079666 9.992245 13.521477 7.446415 8.794503 29 C 6.287191 9.381865 12.256310 6.007699 7.764730 30 C 6.759470 10.288265 13.446794 7.222735 8.784518 31 C 8.190513 11.681124 14.707374 8.451141 10.022722 32 H 2.775303 2.360473 6.080006 3.304453 4.075759 33 H 3.334619 3.904126 7.419229 2.568588 2.075250 34 H 3.345905 2.317149 6.386583 3.352811 2.059628 35 H 4.387931 4.966741 6.945282 2.534293 5.202378 36 H 4.787611 3.925383 5.467899 3.116182 5.151505 37 H 3.827566 4.629704 7.092752 3.850179 5.928582 38 H 5.212958 4.584239 6.350783 0.972465 2.488917 39 H 6.458363 4.491678 4.493329 2.328564 3.847900 40 H 6.948921 2.570449 2.608362 5.836197 5.085215 41 H 8.352751 5.191101 2.597613 4.752797 5.392164 42 H 5.822796 3.152415 5.825108 4.845602 2.128041 43 H 2.452463 6.815565 11.105587 6.150851 6.683262 44 H 8.043911 6.190501 6.756441 4.633808 3.130098 45 H 4.439359 8.714693 12.667048 7.041140 8.081322 46 H 4.898131 7.387202 10.111238 3.882045 5.891211 47 H 6.780327 10.858647 14.518041 8.493214 9.730997 48 H 7.108233 9.845330 12.366715 6.148148 8.025826 6 7 8 9 10 6 N 0.000000 7 N 5.130177 0.000000 8 N 6.979837 2.254800 0.000000 9 N 7.612526 10.697535 12.767441 0.000000 10 C 3.203316 2.980936 4.424071 10.334092 0.000000 11 C 2.491409 4.471365 5.864634 10.046105 1.558379 12 C 3.550871 2.430184 3.603346 10.352845 1.548996 13 C 4.652125 3.361866 4.203282 11.780092 1.536037 14 C 3.034516 5.407019 6.926106 10.127868 2.553808 15 C 1.297411 4.929544 6.487553 8.869533 2.546971 16 C 5.509434 4.205276 4.389363 12.885650 2.574315 17 C 5.475695 3.644497 4.510132 12.167461 2.548398 18 C 1.379280 6.026946 7.802320 6.864838 4.411124 19 C 6.842313 5.099503 4.859813 14.184054 3.864225 20 C 6.815211 4.634874 4.968104 13.523708 3.842647 21 C 6.048888 2.199934 1.323593 12.300339 3.533917 22 C 2.314152 6.502263 7.984843 7.766181 4.791635 23 C 7.380610 5.253431 5.111365 14.449537 4.328439 24 C 2.458194 6.738479 8.669301 5.389345 5.515853 25 C 6.440571 1.321886 1.355359 11.802301 4.085030 26 C 3.736013 7.974054 9.820813 4.831785 6.818706 27 C 2.841277 6.461505 8.565870 4.832362 5.546667 28 C 4.873811 8.820685 10.747176 3.509321 7.911923 29 C 4.223877 7.475191 9.609274 3.509805 6.840822 30 C 5.069604 8.599200 10.651613 2.595180 7.922371 31 C 6.470750 9.730137 11.798187 1.159990 9.243844 32 H 3.327940 4.961094 5.978718 10.940101 2.140779 33 H 2.963399 2.720346 4.198941 9.367549 2.164662 34 H 3.990513 3.305011 3.917095 10.997013 2.197729 35 H 2.808316 5.334496 7.110456 9.347029 2.829891 36 H 4.068563 5.512304 6.830509 11.091524 2.771282 37 H 3.275055 6.411619 7.883658 10.194465 3.500352 38 H 3.769271 1.992704 4.082586 9.652283 1.934924 39 H 5.246850 3.540255 4.826751 11.463715 2.713360 40 H 7.577842 5.922270 5.387356 15.027079 4.725780 41 H 7.554695 5.218439 5.569682 13.929738 4.711382 42 H 6.374776 3.227741 2.152807 12.896363 3.924954 43 H 3.356706 7.350378 8.732220 7.730811 5.807795 44 H 7.161842 2.101101 2.150378 12.001005 4.923964 45 H 4.091005 8.430720 10.130905 5.633760 7.125974 46 H 2.472327 5.646432 7.817277 5.650042 4.743963 47 H 5.836489 9.801729 11.668767 3.492021 8.899831 48 H 4.856294 7.559663 9.748006 3.492520 7.153789 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526733 2.528222 0.000000 14 C 1.532139 3.910867 3.075603 0.000000 15 C 1.507521 2.900482 3.870881 2.495284 0.000000 16 C 3.167050 3.088355 1.393887 3.838219 4.492067 17 C 3.566957 3.638556 1.394847 3.628180 4.912570 18 C 3.672774 4.411344 5.890089 4.293264 2.217666 19 C 4.447833 4.387815 2.448940 4.861258 5.831792 20 C 4.744536 4.798097 2.438510 4.689352 6.168513 21 C 4.829744 2.528403 3.456387 6.032858 5.413930 22 C 3.915464 4.550927 6.181926 4.770543 2.436321 23 C 5.075483 5.073378 2.792502 5.193775 6.529324 24 C 4.940981 5.523097 7.020971 5.352695 3.585934 25 C 5.612398 3.475133 4.082729 6.531264 6.171731 26 C 6.160039 6.702623 8.326455 6.588480 4.722509 27 C 5.225781 5.709703 7.008725 5.442083 4.126386 28 C 7.353892 7.816200 9.424169 7.674026 5.972475 29 C 6.587161 6.980035 8.277186 6.709959 5.511082 30 C 7.538243 7.937779 9.403578 7.727644 6.302779 31 C 8.918949 9.261388 10.705301 9.041647 7.719889 32 H 1.093373 2.820525 2.635028 2.149406 2.110281 33 H 2.842351 1.091646 3.462439 4.184073 2.624472 34 H 2.746386 1.088997 2.863281 4.224671 3.072177 35 H 2.167523 4.191352 3.541638 1.090540 2.755536 36 H 2.171109 4.245546 2.704479 1.092564 3.447495 37 H 2.163682 4.706009 4.018142 1.092475 2.726299 38 H 3.224458 2.424209 2.713716 3.780614 3.754824 39 H 3.754473 3.880306 2.130390 3.633509 4.938752 40 H 5.160777 5.067973 3.424295 5.641896 6.474509 41 H 5.625569 5.706123 3.422494 5.392037 7.024178 42 H 4.987903 2.864176 3.752762 6.272078 5.568960 43 H 4.950324 5.421551 7.181489 5.813798 3.495962 44 H 6.467544 4.458242 4.880709 7.254570 7.021160 45 H 6.338579 6.920407 8.607287 6.861688 4.845987 46 H 4.582738 5.062489 6.147598 4.727566 3.726323 47 H 8.289240 8.741962 10.415468 8.629914 6.866073 48 H 7.054312 7.379521 8.512961 7.064503 6.144266 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630491 6.796650 0.000000 19 C 1.383863 2.783039 7.992234 0.000000 20 C 2.756205 1.390714 8.135510 2.424625 0.000000 21 C 3.512034 4.146762 6.838775 4.231524 4.779856 22 C 6.655480 7.280576 1.367523 8.010890 8.550738 23 C 2.364916 2.384082 8.635224 1.385969 1.384973 24 C 7.900448 7.769704 1.475712 9.253975 9.142548 25 C 4.684217 4.172540 7.311493 5.295706 4.835380 26 C 9.124029 9.134241 2.510026 10.489311 10.501490 27 C 8.073565 7.529083 2.484006 9.380049 8.907218 28 C 10.313284 10.122973 3.780484 11.671262 11.503091 29 C 9.392331 8.694603 3.763632 10.680597 10.061089 30 C 10.434836 9.928065 4.269693 11.759572 11.305311 31 C 11.782559 11.147436 5.704861 13.092279 12.514220 32 H 2.751668 3.850944 4.310082 3.981711 4.821160 33 H 4.138219 4.472347 3.619436 5.461277 5.724320 34 H 2.923703 4.160191 4.698424 4.202707 5.157792 35 H 4.564617 3.834071 4.109986 5.586510 4.990258 36 H 3.376055 3.006301 5.356507 4.162999 3.855171 37 H 4.557581 4.631628 4.321709 5.526012 5.585402 38 H 3.997467 2.872514 4.912969 5.045489 4.186857 39 H 3.350781 1.082977 6.587293 3.865980 2.145394 40 H 2.151584 3.865424 8.647357 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413257 4.633360 7.090240 4.059846 5.146853 43 H 7.572756 8.317646 2.212349 8.917901 9.574967 44 H 5.568690 4.711578 8.037466 6.063699 5.265615 45 H 9.261978 9.535337 2.740331 10.627865 10.875426 46 H 7.296578 6.558256 2.673215 8.560901 7.928038 47 H 11.252665 11.157992 4.654811 12.618297 12.535825 48 H 9.717645 8.765307 4.630805 10.952065 10.099483 21 22 23 24 25 21 C 0.000000 22 C 6.887631 0.000000 23 C 4.793470 8.844202 0.000000 24 C 7.842632 2.537909 9.783340 0.000000 25 C 2.091264 7.715969 5.337631 8.015476 0.000000 26 C 8.968294 3.031607 11.090584 1.400527 9.218696 27 C 7.911452 3.763483 9.721490 1.400276 7.722474 28 C 9.998681 4.411699 12.189107 2.421695 10.037619 29 C 9.059175 4.946479 10.951825 2.422008 8.677644 30 C 10.040569 5.207963 12.127595 2.794165 9.793234 31 C 11.272528 6.619175 13.399285 4.229356 10.873765 32 H 4.832720 4.221126 4.846490 5.693970 5.970463 33 H 3.238988 3.841464 6.110580 4.617036 3.884517 34 H 2.644548 4.518930 5.146546 5.956920 4.136226 35 H 6.343381 4.880554 5.735467 4.918478 6.513521 36 H 6.019942 5.791786 4.337664 6.413293 6.495706 37 H 6.910569 4.657061 5.955731 5.393478 7.551918 38 H 3.704743 5.656205 5.087455 5.588526 3.184610 39 H 4.596159 7.261509 3.369174 7.389672 4.183272 40 H 4.721938 8.516104 2.161382 9.973614 6.026180 41 H 5.584367 9.420551 2.144243 9.811918 5.309310 42 H 1.080325 6.935318 4.875569 8.213225 3.150623 43 H 7.626635 1.079884 9.814444 2.942687 8.520541 44 H 3.135518 8.553102 5.900937 8.605594 1.080409 45 H 9.184027 2.744608 11.344261 2.162193 9.659200 46 H 7.221675 4.025472 8.807185 2.146568 6.913554 47 H 10.898831 5.074871 13.184643 3.404355 11.000167 48 H 9.326531 5.884771 11.093065 3.404981 8.707048 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803863 6.149264 8.073753 7.527732 8.391018 33 H 5.757201 4.827812 6.831773 6.066371 6.965020 34 H 7.023092 6.362125 8.230319 7.672187 8.516940 35 H 6.212301 4.762127 7.163645 5.942691 7.048682 36 H 7.669804 6.422927 8.738841 7.661597 8.736441 37 H 6.492565 5.654626 7.606999 6.901260 7.786426 38 H 6.948005 5.177555 7.789616 6.253855 7.489155 39 H 8.782709 6.971045 9.663691 8.043901 9.336442 40 H 11.150937 10.207254 12.381620 11.535058 12.558623 41 H 11.193661 9.449161 12.122508 10.524413 11.819328 42 H 9.270554 8.448066 10.383136 9.653411 10.557731 43 H 2.929505 4.299337 4.257941 5.300044 5.282924 44 H 9.812561 8.162054 10.524199 8.998113 10.152943 45 H 1.084263 3.402115 2.131756 3.872894 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797706 0.000000 33 H 8.279384 3.311497 0.000000 34 H 9.881230 2.593545 1.778255 0.000000 35 H 8.298030 3.058455 4.283607 4.731031 0.000000 36 H 10.024137 2.492618 4.743874 4.530640 1.775885 37 H 9.105329 2.474387 4.898071 4.856640 1.774421 38 H 8.656141 4.034877 2.572568 3.479095 3.481417 39 H 10.486845 4.306809 4.508517 4.617313 3.519988 40 H 13.918042 4.511806 6.141402 4.678095 6.462073 41 H 12.964681 5.797133 6.571478 6.157619 5.546168 42 H 11.837932 4.756419 3.632102 2.540626 6.742266 43 H 6.622845 5.156465 4.671843 5.293180 5.938657 44 H 11.138294 6.907506 4.774781 5.187891 7.120400 45 H 4.583639 6.828266 6.011934 7.076015 6.644587 46 H 4.597385 5.589704 4.282798 5.827153 3.960516 47 H 2.675786 8.947622 7.746365 9.088352 8.163734 48 H 2.675810 8.059882 6.517109 8.175247 6.187988 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979977 4.815645 0.000000 39 H 3.152199 4.691202 2.393736 0.000000 40 H 4.970895 6.179663 6.022943 4.948342 0.000000 41 H 4.520052 6.286699 4.733832 2.493972 4.298047 42 H 6.246023 7.042931 4.522103 5.254221 4.318624 43 H 6.830375 5.623681 6.644692 8.319344 9.355835 44 H 7.183418 8.308062 3.708464 4.557895 6.825089 45 H 7.949742 6.655244 7.499989 9.294440 11.201728 46 H 5.631389 5.100128 4.218972 5.944172 9.440410 47 H 9.706790 8.492977 8.835890 10.724536 13.291397 48 H 7.931986 7.348955 6.309226 8.009156 11.863808 41 42 43 44 45 41 H 0.000000 42 H 6.042077 0.000000 43 H 10.463754 7.606354 0.000000 44 H 5.539920 4.166541 9.360659 0.000000 45 H 11.637184 9.364381 2.295313 10.334791 0.000000 46 H 8.426016 7.827542 4.765943 7.323064 4.294904 47 H 13.175533 11.236685 4.714735 11.496999 2.454856 48 H 10.459974 10.014346 6.315975 8.904303 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833749 0.0627200 0.0596629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9432418088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9011245228 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.000001 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 2783. Iteration 1 A*A^-1 deviation from orthogonality is 5.11D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 5.33D-15 for 3610 233. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000521 -0.000003375 -0.000002236 2 9 0.000000352 -0.000002288 -0.000000371 3 9 -0.000000351 0.000001988 0.000000433 4 8 -0.000000202 0.000001421 0.000000611 5 7 0.000000031 -0.000000635 0.000002851 6 7 0.000000615 -0.000000037 -0.000001893 7 7 0.000000295 0.000000616 0.000004316 8 7 0.000000256 -0.000001078 0.000005807 9 7 0.000000597 0.000002195 -0.000000993 10 6 0.000000064 0.000000089 0.000000261 11 6 -0.000000042 -0.000000004 -0.000001741 12 6 0.000000386 -0.000001303 0.000001550 13 6 -0.000000179 0.000000544 0.000000259 14 6 -0.000000201 0.000001114 -0.000003200 15 6 -0.000000526 -0.000001708 -0.000001463 16 6 0.000000095 -0.000000570 -0.000000040 17 6 -0.000000507 0.000002374 0.000000606 18 6 0.000000459 -0.000001589 -0.000001521 19 6 0.000000057 -0.000000198 0.000000146 20 6 -0.000000437 0.000002869 0.000000676 21 6 0.000000341 -0.000001133 0.000003975 22 6 0.000000529 -0.000003215 -0.000002492 23 6 -0.000000262 0.000001587 0.000000298 24 6 0.000000096 -0.000000856 -0.000001457 25 6 -0.000000147 0.000000343 0.000005738 26 6 0.000000165 -0.000001592 -0.000002096 27 6 -0.000000104 0.000000787 -0.000000857 28 6 0.000000092 -0.000001122 -0.000001810 29 6 -0.000000296 0.000001649 -0.000000502 30 6 -0.000000168 0.000000554 -0.000000997 31 6 -0.000001237 0.000001063 -0.000000307 32 1 0.000000190 -0.000001435 -0.000002223 33 1 0.000000280 -0.000001362 0.000001654 34 1 0.000000457 -0.000002629 0.000001016 35 1 -0.000000466 0.000002133 -0.000002672 36 1 -0.000000354 0.000001735 -0.000003029 37 1 -0.000000217 0.000000658 -0.000004409 38 1 -0.000000290 0.000001974 0.000001872 39 1 -0.000000510 0.000003389 0.000000769 40 1 0.000000213 -0.000001176 -0.000000181 41 1 -0.000000705 0.000004197 0.000000932 42 1 0.000000542 -0.000002836 0.000003699 43 1 0.000000674 -0.000004379 -0.000002337 44 1 -0.000000141 0.000001589 0.000006555 45 1 0.000000505 -0.000003095 -0.000002606 46 1 -0.000000270 0.000001692 -0.000000440 47 1 0.000000296 -0.000001873 -0.000002156 48 1 -0.000000494 0.000002927 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006555 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 0.000001075 RMS 0.000000135 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= 1.96D-11 DEPred=-2.82D-11 R=-6.94D-01 Trust test=-6.94D-01 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00299 0.00370 0.00501 0.00507 0.00570 Eigenvalues --- 0.00834 0.01016 0.01205 0.01509 0.01514 Eigenvalues --- 0.01725 0.01857 0.01925 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02214 0.02222 0.02231 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02481 Eigenvalues --- 0.02517 0.02622 0.02793 0.03691 0.03981 Eigenvalues --- 0.05022 0.05179 0.05317 0.05522 0.05622 Eigenvalues --- 0.05701 0.06007 0.06400 0.06540 0.06965 Eigenvalues --- 0.08197 0.08433 0.08443 0.09335 0.12304 Eigenvalues --- 0.14649 0.15151 0.15514 0.15903 0.15979 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16110 0.16183 0.16482 0.16741 Eigenvalues --- 0.17353 0.19614 0.21587 0.22109 0.22216 Eigenvalues --- 0.22878 0.23162 0.23281 0.24086 0.24096 Eigenvalues --- 0.24649 0.24865 0.24941 0.25023 0.25118 Eigenvalues --- 0.25684 0.25888 0.26406 0.27012 0.28018 Eigenvalues --- 0.28793 0.29573 0.30119 0.31628 0.31923 Eigenvalues --- 0.32724 0.33306 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34714 0.34886 0.35033 0.35249 Eigenvalues --- 0.35492 0.35497 0.35580 0.35618 0.35674 Eigenvalues --- 0.35760 0.35808 0.36067 0.36078 0.36598 Eigenvalues --- 0.37165 0.40725 0.41773 0.42350 0.42701 Eigenvalues --- 0.43002 0.43758 0.44347 0.46094 0.46662 Eigenvalues --- 0.46775 0.47001 0.47647 0.47886 0.48030 Eigenvalues --- 0.48435 0.49327 0.50079 0.50643 0.52277 Eigenvalues --- 0.52599 0.53745 0.55726 0.56581 0.61417 Eigenvalues --- 0.63954 0.67740 1.33712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.85884519D-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= 2.98670407D-03 Quartic linear search produced a step of -0.72900. Iteration 1 RMS(Cart)= 0.00002492 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 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 -0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 -0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84880 -0.00000 -0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 0.00000 2.05791 R24 2.63407 0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 -0.00000 0.00000 -0.00000 2.04551 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 2.64661 -0.00000 -0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 -0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 -0.00000 0.00000 1.91104 A5 2.26772 -0.00000 -0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 0.00000 -0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 -0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 -0.00000 -0.00000 -0.00000 -0.00000 1.79123 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 1.92928 0.00000 0.00000 -0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 0.00000 1.92497 A13 1.91077 -0.00000 -0.00000 0.00000 -0.00000 1.91077 A14 1.92111 -0.00000 -0.00000 0.00000 -0.00000 1.92111 A15 1.94509 -0.00000 0.00000 -0.00000 0.00000 1.94509 A16 1.96069 0.00000 0.00000 -0.00000 0.00000 1.96070 A17 1.85604 -0.00000 -0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 -0.00000 0.00000 -0.00000 1.92595 A19 1.89807 0.00000 -0.00000 0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 -0.00000 0.00000 -0.00000 1.87429 A21 1.93205 -0.00000 -0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 -0.00000 -0.00000 0.00000 -0.00000 1.89680 A23 1.87802 0.00000 0.00000 -0.00000 0.00000 1.87802 A24 1.90042 0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 -0.00000 -0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 -0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 -0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 0.00000 -0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 -0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91847 0.00000 -0.00000 0.00000 -0.00000 1.91847 A33 1.90018 -0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 -0.00000 -0.00000 0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 -0.00000 0.00000 -0.00000 1.98579 A37 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 0.00000 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0.00000 -3.13985 D119 3.13379 -0.00000 -0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 -0.00000 0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.651909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763093 -1.701469 2.596204 2 9 0 -3.549686 -0.999401 1.766645 3 9 0 -6.991886 -0.956857 -1.398837 4 8 0 -0.814833 0.236297 -1.265786 5 7 0 -2.119022 2.019093 0.700557 6 7 0 1.555729 -1.052747 0.249912 7 7 0 -1.848828 2.725692 -0.421747 8 7 0 -3.658595 3.572126 0.623441 9 7 0 8.632983 0.990702 -1.670334 10 6 0 -1.514113 -0.222451 -0.134679 11 6 0 -0.878734 -1.580955 0.288762 12 6 0 -1.367023 0.817480 1.003871 13 6 0 -2.998752 -0.433061 -0.467698 14 6 0 -0.818910 -2.561936 -0.886631 15 6 0 0.489456 -1.408513 0.897810 16 6 0 -3.943044 -0.805892 0.487410 17 6 0 -3.470908 -0.247751 -1.767055 18 6 0 2.658957 -0.984308 1.074907 19 6 0 -5.286151 -0.988182 0.208284 20 6 0 -4.810077 -0.420045 -2.100261 21 6 0 -3.203591 2.529755 1.300442 22 6 0 2.417496 -1.300455 2.383290 23 6 0 -5.695421 -0.787355 -1.100561 24 6 0 3.953991 -0.573949 0.498523 25 6 0 -2.799157 3.644526 -0.422085 26 6 0 5.152188 -0.726500 1.207414 27 6 0 3.990379 -0.016944 -0.785687 28 6 0 6.357592 -0.323714 0.655658 29 6 0 5.190391 0.387342 -1.349004 30 6 0 6.379618 0.236336 -0.627145 31 6 0 7.625797 0.653250 -1.204200 32 1 0 -1.530268 -1.997726 1.061594 33 1 0 -0.312849 1.081534 1.107237 34 1 0 -1.734961 0.429381 1.952509 35 1 0 -0.160218 -2.178924 -1.666826 36 1 0 -1.815037 -2.714689 -1.308643 37 1 0 -0.436393 -3.527169 -0.546767 38 1 0 -1.012597 1.183126 -1.366250 39 1 0 -2.758073 0.032879 -2.532531 40 1 0 -5.983066 -1.274451 0.985481 41 1 0 -5.163993 -0.273759 -3.113415 42 1 0 -3.612907 2.120655 2.212692 43 1 0 3.102398 -1.307262 3.218162 44 1 0 -2.866824 4.390483 -1.200707 45 1 0 5.152725 -1.174177 2.194942 46 1 0 3.064074 0.097144 -1.335990 47 1 0 7.280619 -0.446616 1.210540 48 1 0 5.210029 0.820274 -2.342676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447599 0.000000 3 F 8.755256 4.676626 0.000000 4 O 4.599973 4.266382 6.292639 0.000000 5 N 5.073721 3.506373 6.083464 2.957326 0.000000 6 N 2.560116 5.326217 8.705704 3.094922 4.810725 7 N 5.960697 4.643091 6.400540 2.824647 1.353460 8 N 7.159185 4.713559 5.975962 4.773250 2.188183 9 N 9.348063 12.813694 15.748118 9.486517 11.058224 10 C 3.851089 2.891755 5.669519 1.406714 2.467398 11 C 2.834503 3.107464 6.372450 2.392302 3.829913 12 C 3.663062 2.940562 6.368702 2.407079 1.449611 13 C 5.014762 2.369928 4.133582 2.419605 2.855136 14 C 3.920878 4.115645 6.398771 2.823807 5.019491 15 C 1.745062 4.151737 7.838946 3.014584 4.311792 16 C 5.234195 1.352264 3.588337 3.734375 3.369425 17 C 6.251247 3.613616 3.610499 2.745962 3.613209 18 C 2.534357 6.247078 9.962878 4.363019 5.655938 19 C 6.542499 2.333222 2.343790 4.864660 4.395081 20 C 7.399937 4.108187 2.353817 4.133898 4.586475 21 C 5.942797 3.576601 5.813240 4.189468 1.340495 22 C 1.715573 6.006508 10.146872 5.111292 5.867791 23 C 7.497606 3.587481 1.341089 4.989520 4.889868 24 C 3.981632 7.621963 11.115701 5.148880 6.606525 25 C 7.097842 5.188438 6.301250 4.033038 2.089245 26 C 4.705683 8.724095 12.422727 6.530623 7.788818 27 C 4.968922 8.020736 11.039453 4.835772 6.609020 28 C 6.079666 9.992248 13.521479 7.446425 8.794529 29 C 6.287190 9.381859 12.256314 6.007699 7.764717 30 C 6.759469 10.288264 13.446797 7.222741 8.784526 31 C 8.190512 11.681122 14.707379 8.451147 10.022731 32 H 2.775303 2.360466 6.080000 3.304452 4.075759 33 H 3.334634 3.904129 7.419230 2.568589 2.075250 34 H 3.345914 2.317151 6.386582 3.352811 2.059628 35 H 4.387926 4.966739 6.945283 2.534294 5.202381 36 H 4.787609 3.925381 5.467895 3.116178 5.151503 37 H 3.827560 4.629696 7.092744 3.850180 5.928581 38 H 5.212965 4.584243 6.350786 0.972465 2.488917 39 H 6.458366 4.491677 4.493329 2.328563 3.847894 40 H 6.948917 2.570449 2.608363 5.836197 5.085219 41 H 8.352751 5.191101 2.597613 4.752797 5.392161 42 H 5.822808 3.152412 5.825094 4.845599 2.128041 43 H 2.452464 6.815564 11.105586 6.150859 6.683278 44 H 8.043924 6.190503 6.756437 4.633806 3.130097 45 H 4.439360 8.714698 12.667046 7.041152 8.081365 46 H 4.898129 7.387190 10.111241 3.882037 5.891171 47 H 6.780328 10.858652 14.518043 8.493226 9.731035 48 H 7.108232 9.845322 12.366720 6.148145 8.025798 6 7 8 9 10 6 N 0.000000 7 N 5.130179 0.000000 8 N 6.979839 2.254800 0.000000 9 N 7.612526 10.697547 12.767460 0.000000 10 C 3.203316 2.980937 4.424066 10.334096 0.000000 11 C 2.491409 4.471366 5.864630 10.046105 1.558379 12 C 3.550871 2.430184 3.603346 10.352850 1.548996 13 C 4.652125 3.361868 4.203273 11.780097 1.536037 14 C 3.034517 5.407020 6.926099 10.127868 2.553808 15 C 1.297412 4.929549 6.487555 8.869533 2.546973 16 C 5.509432 4.205281 4.389357 12.885653 2.574316 17 C 5.475696 3.644497 4.510117 12.167468 2.548398 18 C 1.379280 6.026956 7.802331 6.864838 4.411127 19 C 6.842311 5.099508 4.859805 14.184057 3.864225 20 C 6.815212 4.634875 4.968087 13.523716 3.842647 21 C 6.048889 2.199934 1.323592 12.300353 3.533914 22 C 2.314152 6.502277 7.984860 7.766180 4.791639 23 C 7.380609 5.253434 5.111352 14.449543 4.328439 24 C 2.458194 6.738489 8.669314 5.389345 5.515855 25 C 6.440574 1.321886 1.355359 11.802319 4.085027 26 C 3.736010 7.974085 9.820851 4.831785 6.818714 27 C 2.841281 6.461489 8.565855 4.832362 5.546664 28 C 4.873809 8.820715 10.747214 3.509321 7.911930 29 C 4.223880 7.475178 9.609263 3.509806 6.840819 30 C 5.069603 8.599210 10.651628 2.595181 7.922374 31 C 6.470750 9.730148 11.798204 1.159990 9.243846 32 H 3.327941 4.961094 5.978713 10.940101 2.140778 33 H 2.963402 2.720345 4.198943 9.367554 2.164663 34 H 3.990511 3.305011 3.917096 10.997015 2.197729 35 H 2.808315 5.334499 7.110453 9.347027 2.829893 36 H 4.068563 5.512302 6.830498 11.091522 2.771281 37 H 3.275058 6.411620 7.883652 10.194466 3.500352 38 H 3.769271 1.992706 4.082585 9.652290 1.934924 39 H 5.246852 3.540251 4.826735 11.463724 2.713360 40 H 7.577839 5.922276 5.387351 15.027081 4.725781 41 H 7.554697 5.218438 5.569663 13.929748 4.711382 42 H 6.374777 3.227741 2.152807 12.896376 3.924950 43 H 3.356706 7.350394 8.732241 7.730808 5.807800 44 H 7.161845 2.101101 2.150378 12.001025 4.923961 45 H 4.090999 8.430764 10.130961 5.633760 7.125984 46 H 2.472335 5.646389 7.817234 5.650043 4.743952 47 H 5.836485 9.801770 11.668820 3.492021 8.899841 48 H 4.856299 7.559633 9.747976 3.492520 7.153784 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910868 3.075602 0.000000 15 C 1.507521 2.900485 3.870880 2.495284 0.000000 16 C 3.167046 3.088357 1.393887 3.838215 4.492064 17 C 3.566957 3.638554 1.394847 3.628180 4.912571 18 C 3.672774 4.411349 5.890091 4.293262 2.217667 19 C 4.447829 4.387817 2.448940 4.861253 5.831789 20 C 4.744534 4.798096 2.438510 4.689351 6.168513 21 C 4.829741 2.528403 3.456380 6.032853 5.413933 22 C 3.915464 4.550937 6.181928 4.770539 2.436321 23 C 5.075480 5.073378 2.792502 5.193772 6.529322 24 C 4.940980 5.523101 7.020973 5.352694 3.585935 25 C 5.612395 3.475132 4.082724 6.531260 6.171734 26 C 6.160035 6.702643 8.326460 6.588465 4.722506 27 C 5.225785 5.709688 7.008724 5.442098 4.126389 28 C 7.353889 7.816218 9.424174 7.674013 5.972474 29 C 6.587165 6.980023 8.277187 6.709972 5.511084 30 C 7.538243 7.937783 9.403581 7.727643 6.302779 31 C 8.918949 9.261391 10.705305 9.041646 7.719888 32 H 1.093373 2.820526 2.635024 2.149406 2.110281 33 H 2.842354 1.091646 3.462440 4.184075 2.624479 34 H 2.746385 1.088997 2.863280 4.224671 3.072178 35 H 2.167523 4.191353 3.541641 1.090540 2.755534 36 H 2.171110 4.245546 2.704477 1.092564 3.447495 37 H 2.163683 4.706010 4.018139 1.092475 2.726298 38 H 3.224458 2.424209 2.713718 3.780614 3.754827 39 H 3.754473 3.880304 2.130390 3.633511 4.938754 40 H 5.160772 5.067975 3.424295 5.641891 6.474504 41 H 5.625568 5.706122 3.422494 5.392037 7.024178 42 H 4.987898 2.864176 3.752751 6.272072 5.568961 43 H 4.950324 5.421563 7.181492 5.813794 3.495962 44 H 6.467541 4.458241 4.880705 7.254566 7.021164 45 H 6.338571 6.920438 8.607292 6.861661 4.845982 46 H 4.582746 5.062455 6.147593 4.727599 3.726328 47 H 8.289236 8.741988 10.415475 8.629894 6.866071 48 H 7.054318 7.379499 8.512960 7.064526 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630490 6.796654 0.000000 19 C 1.383863 2.783039 7.992233 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512030 4.146750 6.838785 4.231518 4.779843 22 C 6.655480 7.280579 1.367523 8.010888 8.550740 23 C 2.364916 2.384082 8.635224 1.385969 1.384973 24 C 7.900448 7.769708 1.475712 9.253975 9.142552 25 C 4.684216 4.172531 7.311505 5.295704 4.835371 26 C 9.124032 9.134246 2.510025 10.489312 10.501493 27 C 8.073562 7.529087 2.484006 9.380047 8.907223 28 C 10.313288 10.122980 3.780484 11.671264 11.503096 29 C 9.392329 8.694608 3.763632 10.680596 10.061094 30 C 10.434837 9.928071 4.269692 11.759573 11.305317 31 C 11.782560 11.147442 5.704860 13.092281 12.514226 32 H 2.751661 3.850941 4.310081 3.981704 4.821156 33 H 4.138221 4.472347 3.619445 5.461279 5.724320 34 H 2.923703 4.160189 4.698427 4.202708 5.157791 35 H 4.564617 3.834077 4.109982 5.586510 4.990262 36 H 3.376052 3.006299 5.356505 4.162995 3.855168 37 H 4.557573 4.631627 4.321708 5.526003 5.585399 38 H 3.997470 2.872515 4.912975 5.045493 4.186859 39 H 3.350781 1.082977 6.587298 3.865981 2.145394 40 H 2.151584 3.865424 8.647355 1.082440 3.409944 41 H 3.839248 2.163307 8.901992 3.399854 1.083114 42 H 3.413248 4.633346 7.090249 4.059835 5.146837 43 H 7.572756 8.317650 2.212348 8.917900 9.574970 44 H 5.568689 4.711568 8.037478 6.063698 5.265606 45 H 9.261982 9.535341 2.740330 10.627866 10.875427 46 H 7.296571 6.558258 2.673215 8.560897 7.928042 47 H 11.252670 11.157999 4.654811 12.618300 12.535830 48 H 9.717641 8.765312 4.630805 10.952064 10.099490 21 22 23 24 25 21 C 0.000000 22 C 6.887647 0.000000 23 C 4.793460 8.844202 0.000000 24 C 7.842642 2.537908 9.783342 0.000000 25 C 2.091263 7.715985 5.337626 8.015489 0.000000 26 C 8.968328 3.031609 11.090586 1.400527 9.218733 27 C 7.911436 3.763480 9.721492 1.400276 7.722459 28 C 9.998713 4.411700 12.189110 2.421695 10.037655 29 C 9.059163 4.946476 10.951828 2.422007 8.677632 30 C 10.040581 5.207961 12.127599 2.794165 9.793249 31 C 11.272540 6.619174 13.399289 4.229355 10.873781 32 H 4.832716 4.221126 4.846485 5.693970 5.970460 33 H 3.238990 3.841480 6.110581 4.617043 3.884518 34 H 2.644549 4.518938 5.146545 5.956922 4.136226 35 H 6.343380 4.880548 5.735469 4.918475 6.513521 36 H 6.019934 5.791783 4.337660 6.413291 6.495698 37 H 6.910564 4.657056 5.955724 5.393478 7.551914 38 H 3.704742 5.656214 5.087458 5.588532 3.184609 39 H 4.596146 7.261514 3.369174 7.389677 4.183260 40 H 4.721935 8.516101 2.161383 9.973612 6.026181 41 H 5.584353 9.420554 2.144243 9.811923 5.309299 42 H 1.080325 6.935333 4.875555 8.213234 3.150623 43 H 7.626654 1.079884 9.814444 2.942685 8.520561 44 H 3.135518 8.553119 5.900932 8.605608 1.080409 45 H 9.184077 2.744613 11.344261 2.162192 9.659253 46 H 7.221634 4.025467 8.807186 2.146568 6.913510 47 H 10.898877 5.074874 13.184647 3.404355 11.000218 48 H 9.326502 5.884767 11.093069 3.404981 8.707017 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803860 6.149267 8.073750 7.527735 8.391018 33 H 5.757227 4.827794 6.831796 6.066356 6.965024 34 H 7.023109 6.362110 8.230334 7.672174 8.516941 35 H 6.212282 4.762144 7.163629 5.942705 7.048679 36 H 7.669789 6.422940 8.738827 7.661608 8.736439 37 H 6.492544 5.654650 7.606982 6.901281 7.786427 38 H 6.948021 5.177546 7.789632 6.253849 7.489161 39 H 8.782715 6.971051 9.663698 8.043908 9.336450 40 H 11.150937 10.207251 12.381621 11.535056 12.558623 41 H 11.193664 9.449168 12.122513 10.524422 11.819335 42 H 9.270586 8.448051 10.383167 9.653399 10.557741 43 H 2.929510 4.299330 4.257943 5.300038 5.282921 44 H 9.812600 8.162039 10.524238 8.998102 10.152960 45 H 1.084263 3.402115 2.131757 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797706 0.000000 33 H 8.279389 3.311501 0.000000 34 H 9.881231 2.593545 1.778255 0.000000 35 H 8.298028 3.058455 4.283610 4.731031 0.000000 36 H 10.024135 2.492619 4.743875 4.530640 1.775885 37 H 9.105330 2.474386 4.898075 4.856639 1.774421 38 H 8.656147 4.034876 2.572568 3.479095 3.481419 39 H 10.486853 4.306807 4.508515 4.617310 3.519996 40 H 13.918042 4.511799 6.141405 4.678096 6.462072 41 H 12.964689 5.797130 6.571477 6.157617 5.546173 42 H 11.837944 4.756414 3.632105 2.540627 6.742263 43 H 6.622842 5.156465 4.671860 5.293189 5.938650 44 H 11.138313 6.907503 4.774781 5.187891 7.120399 45 H 4.583639 6.828259 6.011975 7.076044 6.644556 46 H 4.597385 5.589711 4.282755 5.827121 3.960554 47 H 2.675785 8.947617 7.746397 9.088375 8.163710 48 H 2.675810 8.059888 6.517081 8.175225 6.188014 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979973 4.815646 0.000000 39 H 3.152197 4.691204 2.393735 0.000000 40 H 4.970891 6.179653 6.022947 4.948343 0.000000 41 H 4.520049 6.286697 4.733834 2.493973 4.298048 42 H 6.246014 7.042923 4.522101 5.254207 4.318616 43 H 6.830372 5.623675 6.644701 8.319349 9.355833 44 H 7.183409 8.308059 3.708463 4.557882 6.825091 45 H 7.949717 6.655207 7.500011 9.294445 11.201728 46 H 5.631418 5.100174 4.218947 5.944177 9.440405 47 H 9.706770 8.492950 8.835911 10.724543 13.291399 48 H 7.932008 7.348989 6.309211 8.009163 11.863806 41 42 43 44 45 41 H 0.000000 42 H 6.042061 0.000000 43 H 10.463757 7.606373 0.000000 44 H 5.539908 4.166540 9.360680 0.000000 45 H 11.637185 9.364430 2.295328 10.334846 0.000000 46 H 8.426024 7.827504 4.765934 7.323019 4.294904 47 H 13.175538 11.236730 4.714741 11.497053 2.454857 48 H 10.459985 10.014319 6.315967 8.904271 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833753 0.0627200 0.0596629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9430537066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9009364012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.000002 0.000004 -0.000002 Rot= 1.000000 0.000010 0.000003 -0.000005 Ang= 0.00 deg. 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 3.77D-15 for 2398. 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 3.77D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2292 1676. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000583 -0.000003428 -0.000002251 2 9 0.000000405 -0.000002275 -0.000000330 3 9 -0.000000327 0.000001983 0.000000454 4 8 -0.000000244 0.000001706 0.000000659 5 7 0.000000144 -0.000000906 0.000003212 6 7 0.000000034 -0.000000438 -0.000001648 7 7 0.000000033 0.000000629 0.000004197 8 7 0.000000212 -0.000000785 0.000005647 9 7 -0.000000427 0.000001863 -0.000000517 10 6 -0.000000026 0.000000227 0.000000147 11 6 0.000000034 -0.000000453 -0.000001783 12 6 0.000000272 -0.000001281 0.000001503 13 6 -0.000000121 0.000000668 0.000000262 14 6 -0.000000258 0.000001188 -0.000003062 15 6 0.000000165 -0.000001159 -0.000001841 16 6 0.000000065 -0.000000507 -0.000000147 17 6 -0.000000390 0.000002377 0.000000590 18 6 0.000000214 -0.000001475 -0.000001751 19 6 0.000000042 -0.000000185 0.000000032 20 6 -0.000000475 0.000002860 0.000000662 21 6 0.000000411 -0.000001670 0.000004217 22 6 0.000000527 -0.000003274 -0.000002164 23 6 -0.000000279 0.000001565 0.000000390 24 6 0.000000104 -0.000000810 -0.000001555 25 6 0.000000041 0.000000602 0.000005456 26 6 0.000000234 -0.000001699 -0.000001967 27 6 -0.000000158 0.000000829 -0.000000822 28 6 0.000000159 -0.000001093 -0.000001737 29 6 -0.000000344 0.000001587 -0.000000581 30 6 -0.000000135 0.000000605 -0.000001031 31 6 -0.000000113 0.000001403 -0.000000817 32 1 0.000000202 -0.000001428 -0.000002153 33 1 0.000000280 -0.000001473 0.000001623 34 1 0.000000450 -0.000002555 0.000001068 35 1 -0.000000443 0.000002159 -0.000002710 36 1 -0.000000357 0.000001728 -0.000003031 37 1 -0.000000206 0.000000698 -0.000004417 38 1 -0.000000279 0.000001760 0.000001902 39 1 -0.000000594 0.000003385 0.000000800 40 1 0.000000200 -0.000001174 -0.000000198 41 1 -0.000000709 0.000004202 0.000000934 42 1 0.000000564 -0.000002857 0.000003697 43 1 0.000000704 -0.000004373 -0.000002314 44 1 -0.000000147 0.000001632 0.000006534 45 1 0.000000474 -0.000003048 -0.000002589 46 1 -0.000000294 0.000001637 -0.000000455 47 1 0.000000275 -0.000001825 -0.000002121 48 1 -0.000000500 0.000002882 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006534 RMS 0.000001800 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 0.000000045 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= -1.86D-11 DEPred=-1.65D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00299 0.00370 0.00501 0.00507 0.00570 Eigenvalues --- 0.00834 0.01016 0.01205 0.01509 0.01514 Eigenvalues --- 0.01725 0.01857 0.01925 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02214 0.02222 0.02231 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02481 Eigenvalues --- 0.02517 0.02622 0.02793 0.03691 0.03981 Eigenvalues --- 0.05022 0.05179 0.05317 0.05522 0.05622 Eigenvalues --- 0.05701 0.06007 0.06400 0.06540 0.06965 Eigenvalues --- 0.08197 0.08433 0.08443 0.09335 0.12304 Eigenvalues --- 0.14649 0.15151 0.15514 0.15903 0.15979 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16110 0.16183 0.16482 0.16741 Eigenvalues --- 0.17353 0.19614 0.21587 0.22109 0.22216 Eigenvalues --- 0.22878 0.23162 0.23281 0.24086 0.24096 Eigenvalues --- 0.24649 0.24865 0.24941 0.25023 0.25118 Eigenvalues --- 0.25684 0.25888 0.26406 0.27012 0.28018 Eigenvalues --- 0.28793 0.29573 0.30119 0.31628 0.31923 Eigenvalues --- 0.32724 0.33306 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34714 0.34886 0.35033 0.35249 Eigenvalues --- 0.35492 0.35497 0.35580 0.35618 0.35674 Eigenvalues --- 0.35760 0.35808 0.36067 0.36078 0.36598 Eigenvalues --- 0.37165 0.40725 0.41773 0.42350 0.42701 Eigenvalues --- 0.43002 0.43758 0.44347 0.46094 0.46662 Eigenvalues --- 0.46775 0.47001 0.47647 0.47886 0.48030 Eigenvalues --- 0.48435 0.49327 0.50079 0.50643 0.52277 Eigenvalues --- 0.52599 0.53745 0.55726 0.56581 0.61417 Eigenvalues --- 0.63954 0.67740 1.33712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-5.92104559D-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= 2.98670422D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004882 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63406 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 0.00000 0.00000 2.06082 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 2.61512 -0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 -0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 0.00000 0.00000 -0.00000 -0.00000 1.96069 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 -0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 -0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 -0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 -0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18401 -0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A44 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A45 2.00376 0.00000 0.00000 -0.00000 -0.00000 2.00376 A46 2.07385 -0.00000 0.00000 -0.00000 -0.00000 2.07385 A47 2.20548 0.00000 0.00000 0.00000 0.00000 2.20548 A48 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 A49 2.11168 0.00000 0.00000 0.00000 0.00000 2.11168 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A53 2.09686 -0.00000 0.00000 0.00000 0.00000 2.09686 A54 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21416 0.00000 0.00000 0.00000 0.00000 2.21416 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11087 -0.00000 0.00000 -0.00000 -0.00000 2.11087 A59 2.25126 0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08399 0.00000 0.00000 -0.00000 -0.00000 2.08399 A62 2.13095 -0.00000 0.00000 -0.00000 -0.00000 2.13095 A63 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A64 2.08475 -0.00000 0.00000 0.00000 0.00000 2.08475 A65 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00264 -0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12366 0.00000 0.00000 0.00000 0.00000 2.12366 A68 2.15687 0.00000 0.00000 -0.00000 -0.00000 2.15687 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A71 2.07408 0.00000 0.00000 -0.00000 -0.00000 2.07407 A72 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A73 2.07771 -0.00000 0.00000 0.00000 0.00000 2.07771 A74 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A75 2.08853 -0.00000 0.00000 0.00000 0.00000 2.08853 A76 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A77 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A78 2.08828 -0.00000 0.00000 0.00000 0.00000 2.08828 A79 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A81 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09343 0.00000 0.00000 -0.00000 -0.00000 2.09343 A84 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84307 -0.00000 0.00000 0.00001 0.00001 -2.84306 D6 -0.75733 0.00000 0.00000 0.00001 0.00001 -0.75732 D7 1.35589 0.00000 0.00000 0.00001 0.00001 1.35589 D8 3.03743 -0.00000 0.00000 -0.00001 -0.00001 3.03742 D9 0.00984 -0.00000 0.00000 0.00000 0.00000 0.00984 D10 -1.02798 -0.00000 0.00000 -0.00001 -0.00001 -1.02799 D11 1.05834 -0.00000 0.00000 -0.00001 -0.00001 1.05833 D12 3.12150 -0.00000 0.00000 -0.00001 -0.00001 3.12149 D13 1.97330 -0.00000 0.00000 -0.00002 -0.00002 1.97328 D14 -2.22356 -0.00000 0.00000 -0.00002 -0.00002 -2.22358 D15 -0.16041 -0.00000 0.00000 -0.00002 -0.00002 -0.16043 D16 -0.01601 0.00000 0.00000 -0.00000 -0.00000 -0.01601 D17 3.13210 -0.00000 0.00000 0.00000 0.00000 3.13210 D18 -3.02900 0.00000 0.00000 0.00001 0.00001 -3.02900 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 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13802 D22 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D25 3.13551 0.00000 0.00000 -0.00000 -0.00000 3.13551 D26 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01438 D27 -3.13407 0.00000 0.00000 -0.00000 -0.00000 -3.13407 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 -0.92100 -0.00000 0.00000 -0.00002 -0.00002 -0.92101 D31 1.25065 -0.00000 0.00000 -0.00002 -0.00002 1.25063 D32 -2.98688 -0.00000 0.00000 -0.00002 -0.00002 -2.98690 D33 -2.99180 -0.00000 0.00000 -0.00002 -0.00002 -2.99182 D34 -0.82016 -0.00000 0.00000 -0.00002 -0.00002 -0.82017 D35 1.22550 -0.00000 0.00000 -0.00002 -0.00002 1.22549 D36 1.17503 -0.00000 0.00000 -0.00002 -0.00002 1.17501 D37 -2.93652 -0.00000 0.00000 -0.00002 -0.00002 -2.93653 D38 -0.89086 -0.00000 0.00000 -0.00002 -0.00002 -0.89087 D39 1.23023 0.00000 0.00000 -0.00000 -0.00000 1.23022 D40 -0.85392 -0.00000 0.00000 -0.00000 -0.00000 -0.85392 D41 -2.96111 -0.00000 0.00000 -0.00000 -0.00000 -2.96111 D42 -2.99817 0.00000 0.00000 -0.00000 -0.00000 -2.99817 D43 1.20087 0.00000 0.00000 -0.00000 -0.00000 1.20087 D44 -0.90632 0.00000 0.00000 -0.00000 -0.00000 -0.90632 D45 -0.88798 -0.00000 0.00000 -0.00000 -0.00000 -0.88798 D46 -2.97212 -0.00000 0.00000 -0.00000 -0.00000 -2.97212 D47 1.20387 -0.00000 0.00000 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0.00000 -0.00002 -0.00002 -2.17098 D66 0.96001 -0.00000 0.00000 -0.00003 -0.00003 0.95998 D67 -0.10471 -0.00000 0.00000 -0.00002 -0.00002 -0.10473 D68 3.02626 -0.00000 0.00000 -0.00003 -0.00003 3.02623 D69 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D70 3.13090 0.00000 0.00000 0.00000 0.00000 3.13090 D71 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13281 -0.00000 0.00000 -0.00000 -0.00000 -3.13281 D74 0.01622 -0.00000 0.00000 -0.00000 -0.00000 0.01622 D75 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13139 -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 3.13449 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D84 -0.00675 0.00000 0.00000 -0.00000 -0.00000 -0.00675 D85 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12333 -0.00000 0.00000 -0.00000 -0.00000 -3.12333 D87 3.13044 0.00000 0.00000 0.00001 0.00001 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92631 -0.00000 0.00000 -0.00002 -0.00002 -2.92634 D90 0.21691 -0.00000 0.00000 -0.00003 -0.00003 0.21688 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 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D96 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D97 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13064 -0.00000 0.00000 -0.00000 -0.00000 -3.13064 D102 0.02405 -0.00000 0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 -0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11917 0.00000 0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13695 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 3.12347 -0.00000 0.00000 0.00000 0.00000 3.12347 D112 -0.01142 -0.00000 0.00000 0.00000 0.00000 -0.01142 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 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 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 0.000049 0.000004 NO Predicted change in Energy=-2.499051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763100 -1.701412 2.596219 2 9 0 -3.549701 -0.999447 1.766626 3 9 0 -6.991866 -0.956889 -1.398894 4 8 0 -0.814827 0.236340 -1.265751 5 7 0 -2.119062 2.019097 0.700595 6 7 0 1.555738 -1.052732 0.249916 7 7 0 -1.848849 2.725718 -0.421691 8 7 0 -3.658657 3.572107 0.623461 9 7 0 8.633008 0.990603 -1.670387 10 6 0 -1.514118 -0.222431 -0.134659 11 6 0 -0.878726 -1.580933 0.288774 12 6 0 -1.367056 0.817489 1.003906 13 6 0 -2.998749 -0.433054 -0.467700 14 6 0 -0.818896 -2.561907 -0.886625 15 6 0 0.489464 -1.408481 0.897820 16 6 0 -3.943047 -0.805918 0.487390 17 6 0 -3.470894 -0.247723 -1.767057 18 6 0 2.658966 -0.984284 1.074909 19 6 0 -5.286148 -0.988222 0.208246 20 6 0 -4.810057 -0.420029 -2.100282 21 6 0 -3.203655 2.529732 1.300458 22 6 0 2.417504 -1.300407 2.383298 23 6 0 -5.695407 -0.787374 -1.100600 24 6 0 3.954003 -0.573947 0.498516 25 6 0 -2.799193 3.644537 -0.422041 26 6 0 5.152197 -0.726465 1.207421 27 6 0 3.990399 -0.016998 -0.785718 28 6 0 6.357604 -0.323704 0.655654 29 6 0 5.190414 0.387263 -1.349046 30 6 0 6.379638 0.236288 -0.627174 31 6 0 7.625820 0.653174 -1.204242 32 1 0 -1.530256 -1.997713 1.061604 33 1 0 -0.312886 1.081553 1.107291 34 1 0 -1.735003 0.429374 1.952534 35 1 0 -0.160212 -2.178882 -1.666821 36 1 0 -1.815023 -2.714671 -1.308632 37 1 0 -0.436364 -3.527136 -0.546767 38 1 0 -1.012595 1.183169 -1.366202 39 1 0 -2.758056 0.032933 -2.532521 40 1 0 -5.983068 -1.274518 0.985429 41 1 0 -5.163964 -0.273727 -3.113437 42 1 0 -3.612989 2.120611 2.212691 43 1 0 3.102407 -1.307207 3.218170 44 1 0 -2.866850 4.390505 -1.200653 45 1 0 5.152729 -1.174097 2.194970 46 1 0 3.064097 0.097065 -1.336031 47 1 0 7.280627 -0.446582 1.210547 48 1 0 5.210058 0.820150 -2.342737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447610 0.000000 3 F 8.755270 4.676626 0.000000 4 O 4.599950 4.266381 6.292641 0.000000 5 N 5.073700 3.506388 6.083467 2.957324 0.000000 6 N 2.560116 5.326232 8.705704 3.094920 4.810758 7 N 5.960666 4.643111 6.400558 2.824648 1.353460 8 N 7.159170 4.713577 5.975952 4.773241 2.188183 9 N 9.348065 12.813733 15.748115 9.486529 11.058317 10 C 3.851078 2.891754 5.669519 1.406714 2.467398 11 C 2.834504 3.107455 6.372451 2.392302 3.829914 12 C 3.663043 2.940568 6.368701 2.407079 1.449611 13 C 5.014762 2.369928 4.133583 2.419605 2.855136 14 C 3.920888 4.115619 6.398755 2.823816 5.019491 15 C 1.745063 4.151745 7.838949 3.014573 4.311797 16 C 5.234204 1.352264 3.588337 3.734375 3.369434 17 C 6.251248 3.613616 3.610499 2.745964 3.613202 18 C 2.534357 6.247099 9.962882 4.363010 5.655966 19 C 6.542512 2.333222 2.343790 4.864661 4.395089 20 C 7.399942 4.108187 2.353817 4.133900 4.586470 21 C 5.942787 3.576614 5.813223 4.189460 1.340495 22 C 1.715573 6.006529 10.146882 5.111273 5.867795 23 C 7.497617 3.587480 1.341089 4.989522 4.889870 24 C 3.981632 7.621990 11.115704 5.148878 6.606575 25 C 7.097816 5.188459 6.301260 4.033033 2.089245 26 C 4.705682 8.724119 12.422731 6.530616 7.788850 27 C 4.968924 8.020771 11.039453 4.835784 6.609109 28 C 6.079666 9.992276 13.521481 7.446423 8.794578 29 C 6.287192 9.381897 12.256312 6.007715 7.764815 30 C 6.759470 10.288298 13.446797 7.222749 8.784604 31 C 8.190513 11.681160 14.707377 8.451158 10.022818 32 H 2.775305 2.360455 6.080012 3.304453 4.075755 33 H 3.334598 3.904133 7.419230 2.568590 2.075249 34 H 3.345908 2.317157 6.386579 3.352811 2.059629 35 H 4.387937 4.966715 6.945253 2.534300 5.202382 36 H 4.787616 3.925342 5.467874 3.116199 5.151503 37 H 3.827577 4.629672 7.092736 3.850185 5.928582 38 H 5.212934 4.584248 6.350795 0.972465 2.488914 39 H 6.458364 4.491678 4.493329 2.328566 3.847882 40 H 6.948933 2.570449 2.608363 5.836198 5.085231 41 H 8.352756 5.191101 2.597613 4.752799 5.392152 42 H 5.822809 3.152418 5.825063 4.845590 2.128041 43 H 2.452463 6.815587 11.105600 6.150838 6.683278 44 H 8.043894 6.190526 6.756455 4.633802 3.130097 45 H 4.439358 8.714715 12.667052 7.041139 8.081372 46 H 4.898132 7.387228 10.111239 3.882060 5.891280 47 H 6.780327 10.858678 14.518046 8.493221 9.731072 48 H 7.108234 9.845363 12.366716 6.148169 8.025917 6 7 8 9 10 6 N 0.000000 7 N 5.130199 0.000000 8 N 6.979870 2.254800 0.000000 9 N 7.612525 10.697626 12.767574 0.000000 10 C 3.203328 2.980941 4.424060 10.334122 0.000000 11 C 2.491409 4.471368 5.864627 10.046103 1.558379 12 C 3.550908 2.430183 3.603345 10.352927 1.548996 13 C 4.652131 3.361878 4.203263 11.780112 1.536037 14 C 3.034504 5.407027 6.926091 10.127838 2.553808 15 C 1.297411 4.929545 6.487560 8.869532 2.546972 16 C 5.509441 4.205299 4.389361 12.885676 2.574315 17 C 5.475696 3.644502 4.510092 12.167467 2.548399 18 C 1.379280 6.026966 7.802363 6.864838 4.411134 19 C 6.842317 5.099529 4.859808 14.184073 3.864225 20 C 6.815210 4.634884 4.968063 13.523709 3.842647 21 C 6.048926 2.199934 1.323593 12.300465 3.533907 22 C 2.314152 6.502261 7.984870 7.766182 4.791637 23 C 7.380610 5.253451 5.111341 14.449545 4.328439 24 C 2.458194 6.738521 8.669370 5.389345 5.515870 25 C 6.440596 1.321886 1.355359 11.802413 4.085027 26 C 3.736012 7.974097 9.820890 4.831785 6.818723 27 C 2.841278 6.461565 8.565951 4.832362 5.546691 28 C 4.873810 8.820743 10.747273 3.509321 7.911944 29 C 4.223877 7.475265 9.609374 3.509806 6.840848 30 C 5.069603 8.599272 10.651720 2.595181 7.922397 31 C 6.470749 9.730220 11.798309 1.159990 9.243871 32 H 3.327940 4.961095 5.978709 10.940098 2.140779 33 H 2.963447 2.720339 4.198944 9.367646 2.164663 34 H 3.990554 3.305011 3.917097 10.997100 2.197729 35 H 2.808306 5.334505 7.110442 9.346998 2.829891 36 H 4.068554 5.512317 6.830486 11.091496 2.771284 37 H 3.275034 6.411625 7.883645 10.194410 3.500352 38 H 3.769273 1.992706 4.082576 9.652319 1.934924 39 H 5.246850 3.540247 4.826702 11.463715 2.713362 40 H 7.577846 5.922300 5.387363 15.027102 4.725780 41 H 7.554692 5.218443 5.569631 13.929729 4.711382 42 H 6.374820 3.227741 2.152807 12.896498 3.924940 43 H 3.356706 7.350374 8.732251 7.730813 5.807796 44 H 7.161862 2.101101 2.150378 12.001114 4.923962 45 H 4.091003 8.430750 10.130973 5.633760 7.125986 46 H 2.472329 5.646492 7.817349 5.650042 4.743988 47 H 5.836488 9.801786 11.668867 3.492021 8.899851 48 H 4.856295 7.559747 9.748113 3.492520 7.153819 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075594 0.000000 15 C 1.507521 2.900493 3.870883 2.495283 0.000000 16 C 3.167042 3.088360 1.393887 3.838194 4.492069 17 C 3.566963 3.638550 1.394847 3.628182 4.912572 18 C 3.672774 4.411381 5.890097 4.293255 2.217667 19 C 4.447826 4.387819 2.448940 4.861231 5.831794 20 C 4.744539 4.798092 2.438510 4.689347 6.168515 21 C 4.829737 2.528402 3.456366 6.032843 5.413942 22 C 3.915464 4.550944 6.181932 4.770540 2.436321 23 C 5.075482 5.073377 2.792502 5.193758 6.529325 24 C 4.940980 5.523150 7.020983 5.352678 3.585935 25 C 5.612395 3.475132 4.082726 6.531260 6.171733 26 C 6.160037 6.702676 8.326467 6.588461 4.722508 27 C 5.225782 5.709767 7.008740 5.442063 4.126387 28 C 7.353890 7.816263 9.424183 7.674003 5.972475 29 C 6.587162 6.980106 8.277203 6.709936 5.511083 30 C 7.538242 7.937851 9.403595 7.727619 6.302779 31 C 8.918948 9.261465 10.705320 9.041618 7.719888 32 H 1.093373 2.820518 2.635034 2.149406 2.110282 33 H 2.842353 1.091646 3.462439 4.184082 2.624484 34 H 2.746387 1.088997 2.863279 4.224670 3.072196 35 H 2.167523 4.191359 3.541624 1.090540 2.755536 36 H 2.171110 4.245545 2.704469 1.092564 3.447494 37 H 2.163682 4.706011 4.018136 1.092475 2.726296 38 H 3.224457 2.424206 2.713723 3.780623 3.754814 39 H 3.754483 3.880299 2.130390 3.633526 4.938754 40 H 5.160767 5.067978 3.424295 5.641864 6.474510 41 H 5.625574 5.706117 3.422494 5.392038 7.024179 42 H 4.987893 2.864176 3.752730 6.272056 5.568976 43 H 4.950324 5.421567 7.181496 5.813796 3.495962 44 H 6.467542 4.458241 4.880711 7.254569 7.021159 45 H 6.338576 6.920451 8.607296 6.861672 4.845985 46 H 4.582742 5.062552 6.147612 4.727550 3.726325 47 H 8.289238 8.742024 10.415482 8.629890 6.866072 48 H 7.054314 7.379597 8.512979 7.064478 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370030 0.000000 18 C 6.630503 6.796652 0.000000 19 C 1.383864 2.783039 7.992244 0.000000 20 C 2.756205 1.390714 8.135511 2.424625 0.000000 21 C 3.512027 4.146725 6.838824 4.231513 4.779817 22 C 6.655493 7.280578 1.367523 8.010903 8.550742 23 C 2.364915 2.384082 8.635229 1.385969 1.384973 24 C 7.900464 7.769707 1.475712 9.253987 9.142549 25 C 4.684230 4.172522 7.311521 5.295721 4.835366 26 C 9.124046 9.134244 2.510026 10.489324 10.501491 27 C 8.073584 7.529087 2.484006 9.380062 8.907218 28 C 10.313304 10.122978 3.780484 11.671278 11.503092 29 C 9.392352 8.694607 3.763632 10.680612 10.061089 30 C 10.434858 9.928070 4.269693 11.759588 11.305312 31 C 11.782583 11.147441 5.704861 13.092297 12.514220 32 H 2.751664 3.850957 4.310081 3.981711 4.821173 33 H 4.138222 4.472344 3.619480 5.461280 5.724318 34 H 2.923704 4.160184 4.698470 4.202707 5.157786 35 H 4.564591 3.834063 4.109978 5.586481 4.990242 36 H 3.376021 3.006309 5.356499 4.162962 3.855168 37 H 4.557558 4.631634 4.321690 5.525988 5.585402 38 H 3.997476 2.872520 4.912966 5.045501 4.186865 39 H 3.350781 1.082977 6.587291 3.865980 2.145394 40 H 2.151584 3.865424 8.647369 1.082440 3.409944 41 H 3.839247 2.163307 8.901987 3.399854 1.083114 42 H 3.413234 4.633313 7.090299 4.059815 5.146801 43 H 7.572771 8.317649 2.212349 8.917917 9.574973 44 H 5.568707 4.711565 8.037486 6.063720 5.265608 45 H 9.261993 9.535339 2.740331 10.627877 10.875427 46 H 7.296596 6.558260 2.673215 8.560913 7.928037 47 H 11.252685 11.157996 4.654811 12.618313 12.535826 48 H 9.717667 8.765312 4.630805 10.952081 10.099482 21 22 23 24 25 21 C 0.000000 22 C 6.887665 0.000000 23 C 4.793443 8.844211 0.000000 24 C 7.842704 2.537908 9.783346 0.000000 25 C 2.091263 7.715978 5.337634 8.015528 0.000000 26 C 8.968375 3.031607 11.090590 1.400527 9.218753 27 C 7.911535 3.763482 9.721495 1.400276 7.722542 28 C 9.998778 4.411699 12.189114 2.421695 10.037693 29 C 9.059274 4.946479 10.951831 2.422008 8.677729 30 C 10.040675 5.207963 12.127602 2.794165 9.793322 31 C 11.272645 6.619176 13.399292 4.229356 10.873867 32 H 4.832709 4.221127 4.846497 5.693969 5.970459 33 H 3.238994 3.841478 6.110581 4.617102 3.884515 34 H 2.644550 4.518962 5.146542 5.956981 4.136227 35 H 6.343370 4.880554 5.735441 4.918463 6.513517 36 H 6.019918 5.791784 4.337641 6.413279 6.495703 37 H 6.910557 4.657055 5.955717 5.393447 7.551914 38 H 3.704734 5.656189 5.087466 5.588535 3.184604 39 H 4.596117 7.261507 3.369174 7.389670 4.183241 40 H 4.721937 8.516120 2.161383 9.973628 6.026204 41 H 5.584322 9.420552 2.144243 9.811914 5.309288 42 H 1.080325 6.935367 4.875524 8.213307 3.150623 43 H 7.626673 1.079884 9.814455 2.942687 8.520550 44 H 3.135518 8.553103 5.900947 8.605637 1.080409 45 H 9.184098 2.744609 11.344267 2.162193 9.659246 46 H 7.221749 4.025472 8.807189 2.146568 6.913617 47 H 10.898931 5.074873 13.184650 3.404355 11.000244 48 H 9.326635 5.884771 11.093071 3.404981 8.707143 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803860 6.149265 8.073750 7.527732 8.391016 33 H 5.757264 4.827894 6.831849 6.066461 6.965107 34 H 7.023154 6.362193 8.230390 7.672262 8.517017 35 H 6.212284 4.762106 7.163624 5.942666 7.048656 36 H 7.669787 6.422912 8.738819 7.661577 8.736418 37 H 6.492530 5.654590 7.606957 6.901217 7.786379 38 H 6.948014 5.177577 7.789634 6.253885 7.489182 39 H 8.782708 6.971044 9.663690 8.043901 9.336442 40 H 11.150953 10.207269 12.381639 11.535076 12.558643 41 H 11.193657 9.449155 12.122502 10.524406 11.819321 42 H 9.270647 8.448156 10.383245 9.653516 10.557845 43 H 2.929507 4.299336 4.257943 5.300044 5.282925 44 H 9.812610 8.162115 10.524267 8.998193 10.153026 45 H 1.084263 3.402115 2.131756 3.872894 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279478 3.311488 0.000000 34 H 9.881313 2.593536 1.778255 0.000000 35 H 8.298002 3.058455 4.283625 4.731036 0.000000 36 H 10.024111 2.492617 4.743881 4.530631 1.775885 37 H 9.105278 2.474388 4.898078 4.856639 1.774421 38 H 8.656174 4.034876 2.572564 3.479093 3.481425 39 H 10.486845 4.306826 4.508512 4.617306 3.519993 40 H 13.918063 4.511801 6.141406 4.678097 6.462039 41 H 12.964673 5.797148 6.571474 6.157611 5.546155 42 H 11.838059 4.756403 3.632111 2.540629 6.742249 43 H 6.622847 5.156466 4.671853 5.293211 5.938657 44 H 11.138392 6.907505 4.774777 5.187892 7.120397 45 H 4.583639 6.828261 6.011984 7.076069 6.644574 46 H 4.597385 5.589708 4.282879 5.827217 3.960496 47 H 2.675786 8.947617 7.746438 9.088423 8.163713 48 H 2.675810 8.059884 6.517204 8.175325 6.187961 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979995 4.815651 0.000000 39 H 3.152228 4.691222 2.393737 0.000000 40 H 4.970850 6.179631 6.022955 4.948343 0.000000 41 H 4.520059 6.286706 4.733840 2.493972 4.298048 42 H 6.245986 7.042911 4.522093 5.254174 4.318604 43 H 6.830373 5.623676 6.644673 8.319341 9.355856 44 H 7.183420 8.308061 3.708460 4.557866 6.825119 45 H 7.949726 6.655214 7.499991 9.294439 11.201742 46 H 5.631378 5.100098 4.218998 5.944171 9.440424 47 H 9.706767 8.492933 8.835907 10.724535 13.291416 48 H 7.931967 7.348910 6.309264 8.009156 11.863827 41 42 43 44 45 41 H 0.000000 42 H 6.042020 0.000000 43 H 10.463757 7.606409 0.000000 44 H 5.539903 4.166541 9.360659 0.000000 45 H 11.637181 9.364466 2.295317 10.334829 0.000000 46 H 8.426010 7.827621 4.765941 7.323120 4.294904 47 H 13.175528 11.236799 4.714738 11.497068 2.454856 48 H 10.459965 10.014454 6.315974 8.904394 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833756 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9416116761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8994943818 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= 0.000000 -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 3.77D-15 for 3320. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 2791 2479. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1629 979. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000456 -0.000003316 -0.000002295 2 9 0.000000323 -0.000002245 -0.000000418 3 9 -0.000000309 0.000002008 0.000000464 4 8 -0.000000260 0.000001476 0.000000620 5 7 0.000000145 -0.000000946 0.000002971 6 7 0.000000335 -0.000000157 -0.000001664 7 7 -0.000000067 0.000000440 0.000004072 8 7 0.000000328 -0.000000942 0.000005638 9 7 0.000000096 0.000002090 -0.000000753 10 6 -0.000000005 0.000000119 0.000000250 11 6 -0.000000045 -0.000000071 -0.000001780 12 6 0.000000431 -0.000001326 0.000001606 13 6 -0.000000106 0.000000602 0.000000124 14 6 -0.000000224 0.000001161 -0.000003193 15 6 -0.000000154 -0.000001623 -0.000001636 16 6 0.000000098 -0.000000596 0.000000161 17 6 -0.000000399 0.000002378 0.000000633 18 6 0.000000298 -0.000001533 -0.000001675 19 6 0.000000086 -0.000000148 0.000000116 20 6 -0.000000499 0.000002845 0.000000685 21 6 0.000000378 -0.000001264 0.000004083 22 6 0.000000572 -0.000003320 -0.000002342 23 6 -0.000000294 0.000001595 0.000000232 24 6 0.000000143 -0.000000856 -0.000001484 25 6 -0.000000041 0.000000595 0.000005824 26 6 0.000000222 -0.000001666 -0.000002118 27 6 -0.000000125 0.000000860 -0.000000871 28 6 0.000000043 -0.000001103 -0.000001780 29 6 -0.000000273 0.000001592 -0.000000475 30 6 -0.000000165 0.000000616 -0.000001020 31 6 -0.000000714 0.000001162 -0.000000555 32 1 0.000000196 -0.000001408 -0.000002178 33 1 0.000000356 -0.000001466 0.000001682 34 1 0.000000423 -0.000002588 0.000001057 35 1 -0.000000434 0.000002160 -0.000002699 36 1 -0.000000371 0.000001735 -0.000003031 37 1 -0.000000206 0.000000694 -0.000004418 38 1 -0.000000338 0.000001896 0.000001851 39 1 -0.000000503 0.000003373 0.000000758 40 1 0.000000189 -0.000001154 -0.000000183 41 1 -0.000000703 0.000004195 0.000000947 42 1 0.000000553 -0.000002820 0.000003739 43 1 0.000000705 -0.000004328 -0.000002315 44 1 -0.000000150 0.000001597 0.000006548 45 1 0.000000488 -0.000003089 -0.000002578 46 1 -0.000000282 0.000001663 -0.000000451 47 1 0.000000297 -0.000001837 -0.000002141 48 1 -0.000000493 0.000002948 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006548 RMS 0.000001805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000513 RMS 0.000000071 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= 2.73D-12 DEPred=-2.50D-11 R=-1.09D-01 Trust test=-1.09D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00299 0.00370 0.00501 0.00507 0.00570 Eigenvalues --- 0.00834 0.01016 0.01205 0.01509 0.01514 Eigenvalues --- 0.01725 0.01857 0.01925 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02214 0.02222 0.02231 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02481 Eigenvalues --- 0.02517 0.02622 0.02793 0.03691 0.03981 Eigenvalues --- 0.05022 0.05179 0.05317 0.05522 0.05622 Eigenvalues --- 0.05701 0.06007 0.06400 0.06540 0.06965 Eigenvalues --- 0.08197 0.08433 0.08443 0.09335 0.12304 Eigenvalues --- 0.14649 0.15151 0.15514 0.15903 0.15979 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16110 0.16183 0.16482 0.16741 Eigenvalues --- 0.17353 0.19614 0.21587 0.22109 0.22216 Eigenvalues --- 0.22878 0.23162 0.23281 0.24086 0.24096 Eigenvalues --- 0.24649 0.24865 0.24941 0.25023 0.25118 Eigenvalues --- 0.25684 0.25888 0.26406 0.27012 0.28018 Eigenvalues --- 0.28793 0.29573 0.30119 0.31628 0.31923 Eigenvalues --- 0.32724 0.33306 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34714 0.34886 0.35033 0.35249 Eigenvalues --- 0.35492 0.35497 0.35580 0.35618 0.35674 Eigenvalues --- 0.35760 0.35808 0.36067 0.36078 0.36598 Eigenvalues --- 0.37165 0.40725 0.41773 0.42350 0.42701 Eigenvalues --- 0.43002 0.43758 0.44347 0.46094 0.46662 Eigenvalues --- 0.46775 0.47001 0.47647 0.47886 0.48030 Eigenvalues --- 0.48435 0.49327 0.50079 0.50643 0.52277 Eigenvalues --- 0.52599 0.53745 0.55726 0.56581 0.61417 Eigenvalues --- 0.63954 0.67740 1.33712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-5.94948170D-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= 2.98670431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004087 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63406 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91076 A14 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96069 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 0.00000 0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 -0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 0.00000 0.00000 -0.00000 -0.00000 1.91847 A33 1.90018 0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18401 0.00000 0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 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2.11087 A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25126 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08399 -0.00000 0.00000 0.00000 0.00000 2.08399 A62 2.13095 0.00000 0.00000 0.00000 0.00000 2.13095 A63 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12366 -0.00000 0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 -0.00000 0.00000 0.00000 0.00000 2.15687 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10749 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A74 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A75 2.08853 0.00000 0.00000 -0.00000 -0.00000 2.08853 A76 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A77 2.09560 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.201983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763095 -1.701458 2.596206 2 9 0 -3.549689 -0.999402 1.766644 3 9 0 -6.991882 -0.956873 -1.398847 4 8 0 -0.814834 0.236310 -1.265781 5 7 0 -2.119035 2.019096 0.700563 6 7 0 1.555731 -1.052739 0.249914 7 7 0 -1.848844 2.725696 -0.421741 8 7 0 -3.658611 3.572127 0.623450 9 7 0 8.632993 0.990675 -1.670342 10 6 0 -1.514115 -0.222443 -0.134676 11 6 0 -0.878731 -1.580946 0.288763 12 6 0 -1.367031 0.817487 1.003876 13 6 0 -2.998752 -0.433059 -0.467698 14 6 0 -0.818904 -2.561925 -0.886633 15 6 0 0.489458 -1.408502 0.897812 16 6 0 -3.943044 -0.805894 0.487408 17 6 0 -3.470906 -0.247751 -1.767056 18 6 0 2.658960 -0.984303 1.074907 19 6 0 -5.286150 -0.988190 0.208279 20 6 0 -4.810073 -0.420051 -2.100265 21 6 0 -3.203604 2.529756 1.300450 22 6 0 2.417499 -1.300449 2.383290 23 6 0 -5.695418 -0.787365 -1.100568 24 6 0 3.953995 -0.573950 0.498522 25 6 0 -2.799175 3.644529 -0.422077 26 6 0 5.152192 -0.726501 1.207415 27 6 0 3.990385 -0.016951 -0.785691 28 6 0 6.357597 -0.323722 0.655657 29 6 0 5.190398 0.387330 -1.349009 30 6 0 6.379626 0.236323 -0.627149 31 6 0 7.625806 0.653230 -1.204207 32 1 0 -1.530265 -1.997721 1.061593 33 1 0 -0.312859 1.081545 1.107245 34 1 0 -1.734970 0.429384 1.952512 35 1 0 -0.160214 -2.178908 -1.666827 36 1 0 -1.815030 -2.714681 -1.308644 37 1 0 -0.436382 -3.527156 -0.546770 38 1 0 -1.012605 1.183137 -1.366245 39 1 0 -2.758070 0.032882 -2.532530 40 1 0 -5.983066 -1.274462 0.985474 41 1 0 -5.163987 -0.273767 -3.113420 42 1 0 -3.612917 2.120654 2.212700 43 1 0 3.102402 -1.307260 3.218162 44 1 0 -2.866845 4.390486 -1.200700 45 1 0 5.152727 -1.174172 2.194945 46 1 0 3.064081 0.097138 -1.335994 47 1 0 7.280623 -0.446625 1.210539 48 1 0 5.210039 0.820257 -2.342682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599972 4.266382 6.292639 0.000000 5 N 5.073723 3.506370 6.083465 2.957325 0.000000 6 N 2.560116 5.326222 8.705704 3.094924 4.810734 7 N 5.960699 4.643088 6.400538 2.824646 1.353460 8 N 7.159186 4.713558 5.975970 4.773252 2.188183 9 N 9.348064 12.813705 15.748122 9.486526 11.058252 10 C 3.851089 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107466 6.372449 2.392301 3.829913 12 C 3.663064 2.940561 6.368703 2.407079 1.449612 13 C 5.014762 2.369928 4.133582 2.419605 2.855136 14 C 3.920878 4.115646 6.398766 2.823807 5.019490 15 C 1.745062 4.151740 7.838945 3.014584 4.311795 16 C 5.234197 1.352264 3.588337 3.734375 3.369423 17 C 6.251246 3.613616 3.610499 2.745962 3.613211 18 C 2.534357 6.247084 9.962879 4.363022 5.655950 19 C 6.542501 2.333222 2.343790 4.864660 4.395080 20 C 7.399936 4.108187 2.353817 4.133898 4.586476 21 C 5.942799 3.576600 5.813247 4.189470 1.340495 22 C 1.715573 6.006514 10.146874 5.111294 5.867801 23 C 7.497606 3.587481 1.341089 4.989520 4.889869 24 C 3.981632 7.621970 11.115703 5.148885 6.606543 25 C 7.097843 5.188436 6.301251 4.033039 2.089245 26 C 4.705683 8.724102 12.422729 6.530628 7.788834 27 C 4.968922 8.020745 11.039456 4.835779 6.609043 28 C 6.079666 9.992255 13.521481 7.446431 8.794550 29 C 6.287190 9.381868 12.256317 6.007708 7.764742 30 C 6.759469 10.288273 13.446800 7.222749 8.784551 31 C 8.190512 11.681132 14.707383 8.451155 10.022757 32 H 2.775303 2.360469 6.079999 3.304452 4.075759 33 H 3.334634 3.904128 7.419231 2.568590 2.075251 34 H 3.345917 2.317150 6.386583 3.352810 2.059628 35 H 4.387927 4.966740 6.945277 2.534293 5.202379 36 H 4.787609 3.925381 5.467889 3.116180 5.151502 37 H 3.827560 4.629699 7.092740 3.850179 5.928581 38 H 5.212966 4.584242 6.350784 0.972465 2.488918 39 H 6.458365 4.491678 4.493329 2.328563 3.847896 40 H 6.948919 2.570449 2.608363 5.836197 5.085218 41 H 8.352750 5.191101 2.597613 4.752797 5.392163 42 H 5.822809 3.152414 5.825105 4.845602 2.128041 43 H 2.452464 6.815571 11.105589 6.150861 6.683289 44 H 8.043925 6.190500 6.756437 4.633806 3.130097 45 H 4.439359 8.714703 12.667047 7.041156 8.081378 46 H 4.898130 7.387199 10.111244 3.882046 5.891195 47 H 6.780328 10.858660 14.518045 8.493232 9.731055 48 H 7.108232 9.845332 12.366725 6.148155 8.025825 6 7 8 9 10 6 N 0.000000 7 N 5.130188 0.000000 8 N 6.979848 2.254800 0.000000 9 N 7.612526 10.697580 12.767494 0.000000 10 C 3.203320 2.980935 4.424068 10.334105 0.000000 11 C 2.491409 4.471365 5.864632 10.046105 1.558378 12 C 3.550879 2.430184 3.603346 10.352870 1.548996 13 C 4.652127 3.361865 4.203276 11.780104 1.536037 14 C 3.034513 5.407018 6.926101 10.127858 2.553807 15 C 1.297412 4.929552 6.487559 8.869533 2.546973 16 C 5.509435 4.205277 4.389359 12.885661 2.574316 17 C 5.475696 3.644495 4.510123 12.167473 2.548398 18 C 1.379280 6.026969 7.802344 6.864838 4.411131 19 C 6.842313 5.099505 4.859808 14.184064 3.864225 20 C 6.815211 4.634873 4.968095 13.523720 3.842647 21 C 6.048898 2.199934 1.323592 12.300382 3.533916 22 C 2.314152 6.502287 7.984870 7.766180 4.791643 23 C 7.380609 5.253431 5.111359 14.449548 4.328439 24 C 2.458194 6.738509 8.669333 5.389345 5.515861 25 C 6.440583 1.321886 1.355359 11.802355 4.085028 26 C 3.736010 7.974103 9.820869 4.831785 6.818719 27 C 2.841280 6.461515 8.565880 4.832362 5.546672 28 C 4.873809 8.820738 10.747237 3.509321 7.911936 29 C 4.223879 7.475207 9.609292 3.509806 6.840828 30 C 5.069603 8.599238 10.651656 2.595181 7.922382 31 C 6.470750 9.730178 11.798235 1.159990 9.243855 32 H 3.327941 4.961093 5.978714 10.940100 2.140779 33 H 2.963412 2.720347 4.198942 9.367577 2.164664 34 H 3.990519 3.305011 3.917095 10.997035 2.197729 35 H 2.808312 5.334497 7.110453 9.347018 2.829892 36 H 4.068561 5.512299 6.830499 11.091514 2.771281 37 H 3.275051 6.411618 7.883653 10.194448 3.500351 38 H 3.769278 1.992705 4.082586 9.652309 1.934924 39 H 5.246851 3.540250 4.826742 11.463728 2.713359 40 H 7.577841 5.922273 5.387353 15.027088 4.725781 41 H 7.554695 5.218437 5.569672 13.929750 4.711381 42 H 6.374785 3.227741 2.152807 12.896402 3.924953 43 H 3.356705 7.350407 8.732253 7.730810 5.807803 44 H 7.161854 2.101101 2.150378 12.001064 4.923961 45 H 4.090999 8.430779 10.130974 5.633760 7.125988 46 H 2.472334 5.646416 7.817260 5.650043 4.743962 47 H 5.836485 9.801793 11.668842 3.492021 8.899847 48 H 4.856298 7.559665 9.748008 3.492520 7.153793 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910868 3.075600 0.000000 15 C 1.507521 2.900488 3.870881 2.495283 0.000000 16 C 3.167046 3.088357 1.393887 3.838214 4.492065 17 C 3.566955 3.638555 1.394847 3.628176 4.912570 18 C 3.672774 4.411360 5.890094 4.293258 2.217667 19 C 4.447829 4.387817 2.448940 4.861251 5.831790 20 C 4.744532 4.798097 2.438510 4.689346 6.168512 21 C 4.829743 2.528403 3.456383 6.032855 5.413936 22 C 3.915464 4.550945 6.181931 4.770536 2.436321 23 C 5.075479 5.073379 2.792502 5.193768 6.529321 24 C 4.940980 5.523115 7.020978 5.352688 3.585935 25 C 5.612396 3.475133 4.082724 6.531260 6.171737 26 C 6.160035 6.702656 8.326464 6.588460 4.722506 27 C 5.225785 5.709706 7.008731 5.442090 4.126389 28 C 7.353888 7.816233 9.424179 7.674007 5.972474 29 C 6.587165 6.980042 8.277194 6.709963 5.511085 30 C 7.538243 7.937801 9.403588 7.727635 6.302779 31 C 8.918949 9.261411 10.705312 9.041637 7.719889 32 H 1.093373 2.820527 2.635024 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184077 2.624483 34 H 2.746386 1.088997 2.863280 4.224672 3.072182 35 H 2.167523 4.191353 3.541638 1.090540 2.755535 36 H 2.171110 4.245546 2.704475 1.092564 3.447494 37 H 2.163683 4.706010 4.018138 1.092475 2.726296 38 H 3.224458 2.424210 2.713717 3.780613 3.754829 39 H 3.754470 3.880305 2.130390 3.633506 4.938752 40 H 5.160772 5.067975 3.424295 5.641889 6.474506 41 H 5.625565 5.706123 3.422494 5.392031 7.024176 42 H 4.987901 2.864176 3.752757 6.272075 5.568964 43 H 4.950324 5.421572 7.181495 5.813791 3.495962 44 H 6.467541 4.458242 4.880704 7.254565 7.021167 45 H 6.338571 6.920448 8.607295 6.861658 4.845982 46 H 4.582746 5.062474 6.147600 4.727590 3.726328 47 H 8.289235 8.742003 10.415480 8.629888 6.866071 48 H 7.054318 7.379520 8.512967 7.064516 6.144270 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630494 6.796655 0.000000 19 C 1.383863 2.783039 7.992236 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512032 4.146756 6.838796 4.231523 4.779851 22 C 6.655484 7.280580 1.367523 8.010892 8.550741 23 C 2.364916 2.384082 8.635225 1.385969 1.384973 24 C 7.900453 7.769711 1.475712 9.253979 9.142553 25 C 4.684214 4.172533 7.311517 5.295704 4.835373 26 C 9.124036 9.134248 2.510025 10.489316 10.501495 27 C 8.073569 7.529091 2.484006 9.380053 8.907226 28 C 10.313293 10.122982 3.780483 11.671269 11.503098 29 C 9.392337 8.694612 3.763632 10.680602 10.061098 30 C 10.434844 9.928075 4.269692 11.759579 11.305320 31 C 11.782568 11.147447 5.704860 13.092287 12.514230 32 H 2.751662 3.850940 4.310081 3.981705 4.821155 33 H 4.138221 4.472348 3.619458 5.461279 5.724321 34 H 2.923702 4.160189 4.698438 4.202707 5.157791 35 H 4.564614 3.834070 4.109979 5.586506 4.990255 36 H 3.376050 3.006295 5.356502 4.162991 3.855162 37 H 4.557574 4.631623 4.321699 5.526002 5.585394 38 H 3.997468 2.872513 4.912984 5.045491 4.186856 39 H 3.350781 1.082977 6.587298 3.865981 2.145394 40 H 2.151584 3.865424 8.647358 1.082440 3.409944 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413254 4.633354 7.090259 4.059843 5.146848 43 H 7.572761 8.317652 2.212348 8.917904 9.574972 44 H 5.568687 4.711569 8.037491 6.063696 5.265607 45 H 9.261986 9.535342 2.740330 10.627869 10.875428 46 H 7.296579 6.558262 2.673215 8.560903 7.928045 47 H 11.252676 11.158001 4.654811 12.618305 12.535832 48 H 9.717649 8.765317 4.630805 10.952071 10.099494 21 22 23 24 25 21 C 0.000000 22 C 6.887656 0.000000 23 C 4.793467 8.844204 0.000000 24 C 7.842659 2.537908 9.783344 0.000000 25 C 2.091263 7.715995 5.337627 8.015509 0.000000 26 C 8.968344 3.031608 11.090588 1.400527 9.218752 27 C 7.911459 3.763480 9.721496 1.400276 7.722485 28 C 9.998733 4.411700 12.189113 2.421695 10.037679 29 C 9.059188 4.946476 10.951833 2.422007 8.677663 30 C 10.040605 5.207962 12.127603 2.794165 9.793279 31 C 11.272567 6.619174 13.399294 4.229355 10.873814 32 H 4.832718 4.221126 4.846484 5.693969 5.970460 33 H 3.238989 3.841489 6.110582 4.617061 3.884519 34 H 2.644548 4.518948 5.146546 5.956937 4.136226 35 H 6.343380 4.880547 5.735463 4.918470 6.513519 36 H 6.019936 5.791781 4.337655 6.413286 6.495698 37 H 6.910566 4.657050 5.955721 5.393466 7.551914 38 H 3.704744 5.656220 5.087456 5.588544 3.184610 39 H 4.596153 7.261513 3.369174 7.389679 4.183264 40 H 4.721938 8.516105 2.161383 9.973617 6.026179 41 H 5.584362 9.420553 2.144243 9.811923 5.309303 42 H 1.080325 6.935342 4.875565 8.213249 3.150623 43 H 7.626665 1.079884 9.814447 2.942686 8.520573 44 H 3.135518 8.553129 5.900932 8.605628 1.080409 45 H 9.184088 2.744612 11.344263 2.162192 9.659267 46 H 7.221657 4.025468 8.807190 2.146568 6.913537 47 H 10.898896 5.074874 13.184649 3.404355 11.000241 48 H 9.326531 5.884768 11.093074 3.404982 8.707051 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803859 6.149267 8.073749 7.527734 8.391017 33 H 5.757243 4.827816 6.831814 6.066379 6.965046 34 H 7.023122 6.362127 8.230349 7.672192 8.516959 35 H 6.212279 4.762135 7.163624 5.942696 7.048671 36 H 7.669785 6.422934 8.738822 7.661601 8.736432 37 H 6.492534 5.654634 7.606969 6.901264 7.786411 38 H 6.948033 5.177563 7.789646 6.253867 7.489178 39 H 8.782716 6.971053 9.663700 8.043912 9.336453 40 H 11.150941 10.207257 12.381626 11.535063 12.558629 41 H 11.193665 9.449170 12.122514 10.524424 11.819337 42 H 9.270600 8.448072 10.383184 9.653422 10.557763 43 H 2.929510 4.299331 4.257943 5.300039 5.282922 44 H 9.812620 8.162067 10.524265 8.998135 10.152992 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279412 3.311501 0.000000 34 H 9.881250 2.593545 1.778255 0.000000 35 H 8.298019 3.058455 4.283612 4.731032 0.000000 36 H 10.024127 2.492618 4.743877 4.530639 1.775885 37 H 9.105313 2.474386 4.898076 4.856640 1.774421 38 H 8.656165 4.034877 2.572571 3.479096 3.481417 39 H 10.486857 4.306806 4.508516 4.617310 3.519988 40 H 13.918049 4.511799 6.141404 4.678095 6.462068 41 H 12.964691 5.797128 6.571478 6.157617 5.546164 42 H 11.837968 4.756417 3.632102 2.540626 6.742264 43 H 6.622843 5.156465 4.671869 5.293200 5.938649 44 H 11.138349 6.907503 4.774782 5.187891 7.120397 45 H 4.583639 6.828258 6.011987 7.076054 6.644555 46 H 4.597385 5.589711 4.282779 5.827139 3.960544 47 H 2.675785 8.947616 7.746415 9.088390 8.163706 48 H 2.675810 8.059888 6.517106 8.175245 6.188003 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979974 4.815645 0.000000 39 H 3.152193 4.691199 2.393733 0.000000 40 H 4.970888 6.179653 6.022945 4.948343 0.000000 41 H 4.520043 6.286691 4.733832 2.493973 4.298048 42 H 6.246017 7.042927 4.522103 5.254215 4.318624 43 H 6.830369 5.623669 6.644708 8.319350 9.355838 44 H 7.183409 8.308058 3.708463 4.557885 6.825088 45 H 7.949714 6.655199 7.500020 9.294446 11.201731 46 H 5.631412 5.100158 4.218966 5.944180 9.440411 47 H 9.706764 8.492937 8.835925 10.724545 13.291404 48 H 7.932000 7.348971 6.309231 8.009168 11.863813 41 42 43 44 45 41 H 0.000000 42 H 6.042072 0.000000 43 H 10.463758 7.606383 0.000000 44 H 5.539911 4.166540 9.360692 0.000000 45 H 11.637184 9.364440 2.295326 10.334862 0.000000 46 H 8.426026 7.827525 4.765935 7.323047 4.294904 47 H 13.175539 11.236747 4.714741 11.497079 2.454857 48 H 10.459987 10.014344 6.315968 8.904308 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833753 0.0627198 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9422896625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9001723779 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 4.22D-15 for 2259. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3416 3122. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2259. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3038 1919. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000612 -0.000003514 -0.000002296 2 9 0.000000402 -0.000002259 -0.000000347 3 9 -0.000000338 0.000001997 0.000000457 4 8 -0.000000251 0.000001717 0.000000619 5 7 0.000000231 -0.000000872 0.000003325 6 7 -0.000000106 -0.000000566 -0.000001652 7 7 0.000000138 0.000000687 0.000004156 8 7 0.000000252 -0.000000741 0.000005689 9 7 -0.000000499 0.000001853 -0.000000485 10 6 -0.000000036 0.000000229 0.000000190 11 6 0.000000061 -0.000000472 -0.000001762 12 6 0.000000226 -0.000001360 0.000001474 13 6 -0.000000121 0.000000693 0.000000271 14 6 -0.000000271 0.000001148 -0.000003024 15 6 0.000000285 -0.000001038 -0.000001928 16 6 0.000000097 -0.000000552 -0.000000144 17 6 -0.000000417 0.000002397 0.000000543 18 6 0.000000195 -0.000001508 -0.000001788 19 6 -0.000000027 -0.000000173 -0.000000043 20 6 -0.000000460 0.000002858 0.000000665 21 6 0.000000337 -0.000001715 0.000004193 22 6 0.000000489 -0.000003193 -0.000002034 23 6 -0.000000255 0.000001555 0.000000483 24 6 0.000000112 -0.000000774 -0.000001548 25 6 -0.000000049 0.000000521 0.000005425 26 6 0.000000297 -0.000001794 -0.000001969 27 6 -0.000000201 0.000000907 -0.000000820 28 6 0.000000162 -0.000001057 -0.000001744 29 6 -0.000000283 0.000001584 -0.000000581 30 6 -0.000000112 0.000000614 -0.000001035 31 6 -0.000000078 0.000001414 -0.000000835 32 1 0.000000194 -0.000001398 -0.000002161 33 1 0.000000258 -0.000001472 0.000001574 34 1 0.000000481 -0.000002525 0.000001049 35 1 -0.000000441 0.000002154 -0.000002701 36 1 -0.000000350 0.000001736 -0.000003030 37 1 -0.000000215 0.000000693 -0.000004424 38 1 -0.000000251 0.000001754 0.000001940 39 1 -0.000000620 0.000003373 0.000000810 40 1 0.000000211 -0.000001175 -0.000000200 41 1 -0.000000720 0.000004212 0.000000920 42 1 0.000000562 -0.000002856 0.000003703 43 1 0.000000704 -0.000004346 -0.000002307 44 1 -0.000000136 0.000001632 0.000006545 45 1 0.000000470 -0.000003036 -0.000002593 46 1 -0.000000302 0.000001611 -0.000000464 47 1 0.000000266 -0.000001809 -0.000002114 48 1 -0.000000505 0.000002863 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006545 RMS 0.000001801 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 0.000000045 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= -5.00D-12 DEPred=-2.20D-11 R= 2.27D-01 Trust test= 2.27D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00299 0.00370 0.00501 0.00507 0.00570 Eigenvalues --- 0.00834 0.01016 0.01205 0.01509 0.01514 Eigenvalues --- 0.01725 0.01857 0.01925 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02214 0.02222 0.02231 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02481 Eigenvalues --- 0.02517 0.02622 0.02793 0.03691 0.03981 Eigenvalues --- 0.05022 0.05179 0.05317 0.05522 0.05622 Eigenvalues --- 0.05701 0.06007 0.06400 0.06540 0.06965 Eigenvalues --- 0.08197 0.08433 0.08443 0.09335 0.12304 Eigenvalues --- 0.14649 0.15151 0.15514 0.15903 0.15979 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16110 0.16183 0.16482 0.16741 Eigenvalues --- 0.17353 0.19614 0.21587 0.22109 0.22216 Eigenvalues --- 0.22878 0.23162 0.23281 0.24086 0.24096 Eigenvalues --- 0.24649 0.24865 0.24941 0.25023 0.25118 Eigenvalues --- 0.25684 0.25888 0.26406 0.27012 0.28018 Eigenvalues --- 0.28793 0.29573 0.30119 0.31628 0.31923 Eigenvalues --- 0.32724 0.33306 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34714 0.34886 0.35033 0.35249 Eigenvalues --- 0.35492 0.35497 0.35580 0.35618 0.35674 Eigenvalues --- 0.35760 0.35808 0.36067 0.36078 0.36598 Eigenvalues --- 0.37165 0.40725 0.41773 0.42350 0.42701 Eigenvalues --- 0.43002 0.43758 0.44347 0.46094 0.46662 Eigenvalues --- 0.46775 0.47001 0.47647 0.47886 0.48030 Eigenvalues --- 0.48435 0.49327 0.50079 0.50643 0.52277 Eigenvalues --- 0.52599 0.53745 0.55726 0.56581 0.61417 Eigenvalues --- 0.63954 0.67740 1.33712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-4.95139907D-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= 2.98670419D-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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 -0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63406 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 0.00000 0.00000 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 -0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 -0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91076 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96069 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.269163D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763098 -1.701412 2.596216 2 9 0 -3.549698 -0.999449 1.766627 3 9 0 -6.991870 -0.956882 -1.398886 4 8 0 -0.814829 0.236338 -1.265754 5 7 0 -2.119060 2.019095 0.700593 6 7 0 1.555738 -1.052735 0.249914 7 7 0 -1.848849 2.725715 -0.421693 8 7 0 -3.658655 3.572105 0.623462 9 7 0 8.633009 0.990607 -1.670381 10 6 0 -1.514117 -0.222432 -0.134662 11 6 0 -0.878726 -1.580935 0.288769 12 6 0 -1.367053 0.817486 1.003903 13 6 0 -2.998750 -0.433054 -0.467699 14 6 0 -0.818894 -2.561907 -0.886631 15 6 0 0.489464 -1.408484 0.897817 16 6 0 -3.943046 -0.805918 0.487392 17 6 0 -3.470897 -0.247722 -1.767056 18 6 0 2.658966 -0.984285 1.074908 19 6 0 -5.286148 -0.988220 0.208250 20 6 0 -4.810061 -0.420025 -2.100278 21 6 0 -3.203652 2.529730 1.300459 22 6 0 2.417501 -1.300407 2.383297 23 6 0 -5.695410 -0.787369 -1.100594 24 6 0 3.954003 -0.573948 0.498516 25 6 0 -2.799193 3.644534 -0.422042 26 6 0 5.152195 -0.726459 1.207425 27 6 0 3.990401 -0.017006 -0.785721 28 6 0 6.357603 -0.323697 0.655660 29 6 0 5.190416 0.387256 -1.349047 30 6 0 6.379638 0.236289 -0.627171 31 6 0 7.625821 0.653177 -1.204238 32 1 0 -1.530256 -1.997717 1.061599 33 1 0 -0.312884 1.081550 1.107287 34 1 0 -1.735000 0.429372 1.952532 35 1 0 -0.160211 -2.178881 -1.666826 36 1 0 -1.815021 -2.714670 -1.308639 37 1 0 -0.436363 -3.527137 -0.546775 38 1 0 -1.012597 1.183167 -1.366205 39 1 0 -2.758060 0.032934 -2.532520 40 1 0 -5.983066 -1.274515 0.985435 41 1 0 -5.163970 -0.273721 -3.113432 42 1 0 -3.612984 2.120610 2.212692 43 1 0 3.102403 -1.307205 3.218170 44 1 0 -2.866851 4.390502 -1.200654 45 1 0 5.152726 -1.174085 2.194976 46 1 0 3.064100 0.097052 -1.336037 47 1 0 7.280625 -0.446569 1.210556 48 1 0 5.210062 0.820139 -2.342740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447604 0.000000 3 F 8.755266 4.676626 0.000000 4 O 4.599950 4.266381 6.292641 0.000000 5 N 5.073696 3.506388 6.083463 2.957323 0.000000 6 N 2.560116 5.326231 8.705706 3.094923 4.810758 7 N 5.960663 4.643111 6.400554 2.824647 1.353460 8 N 7.159165 4.713576 5.975946 4.773240 2.188183 9 N 9.348065 12.813731 15.748119 9.486532 11.058313 10 C 3.851076 2.891754 5.669519 1.406714 2.467397 11 C 2.834504 3.107456 6.372452 2.392302 3.829914 12 C 3.663039 2.940568 6.368700 2.407079 1.449611 13 C 5.014759 2.369928 4.133583 2.419605 2.855135 14 C 3.920890 4.115622 6.398760 2.823814 5.019491 15 C 1.745063 4.151743 7.838950 3.014574 4.311796 16 C 5.234199 1.352264 3.588337 3.734376 3.369432 17 C 6.251246 3.613616 3.610499 2.745964 3.613200 18 C 2.534357 6.247096 9.962883 4.363012 5.655964 19 C 6.542508 2.333222 2.343790 4.864661 4.395087 20 C 7.399940 4.108187 2.353817 4.133900 4.586467 21 C 5.942782 3.576614 5.813219 4.189460 1.340495 22 C 1.715573 6.006523 10.146880 5.111273 5.867790 23 C 7.497613 3.587480 1.341089 4.989522 4.889867 24 C 3.981633 7.621987 11.115705 5.148881 6.606572 25 C 7.097812 5.188459 6.301253 4.033032 2.089245 26 C 4.705682 8.724115 12.422732 6.530618 7.788844 27 C 4.968924 8.020770 11.039456 4.835788 6.609110 28 C 6.079666 9.992272 13.521482 7.446425 8.794572 29 C 6.287192 9.381896 12.256316 6.007718 7.764815 30 C 6.759470 10.288296 13.446800 7.222752 8.784601 31 C 8.190513 11.681157 14.707381 8.451160 10.022814 32 H 2.775306 2.360455 6.080012 3.304453 4.075756 33 H 3.334595 3.904132 7.419229 2.568590 2.075249 34 H 3.345903 2.317157 6.386577 3.352811 2.059628 35 H 4.387939 4.966717 6.945260 2.534298 5.202380 36 H 4.787618 3.925346 5.467881 3.116195 5.151502 37 H 3.827581 4.629675 7.092741 3.850183 5.928582 38 H 5.212933 4.584248 6.350794 0.972465 2.488913 39 H 6.458363 4.491678 4.493329 2.328566 3.847880 40 H 6.948928 2.570449 2.608363 5.836198 5.085229 41 H 8.352755 5.191101 2.597613 4.752799 5.392149 42 H 5.822803 3.152419 5.825059 4.845590 2.128041 43 H 2.452463 6.815581 11.105596 6.150838 6.683273 44 H 8.043891 6.190525 6.756447 4.633801 3.130097 45 H 4.439358 8.714709 12.667053 7.041140 8.081364 46 H 4.898132 7.387229 10.111244 3.882065 5.891286 47 H 6.780327 10.858673 14.518047 8.493223 9.731065 48 H 7.108234 9.845364 12.366721 6.148173 8.025920 6 7 8 9 10 6 N 0.000000 7 N 5.130200 0.000000 8 N 6.979870 2.254800 0.000000 9 N 7.612526 10.697624 12.767571 0.000000 10 C 3.203329 2.980940 4.424060 10.334122 0.000000 11 C 2.491409 4.471368 5.864627 10.046104 1.558379 12 C 3.550907 2.430183 3.603345 10.352923 1.548996 13 C 4.652132 3.361877 4.203262 11.780114 1.536037 14 C 3.034504 5.407025 6.926090 10.127838 2.553808 15 C 1.297411 4.929545 6.487559 8.869533 2.546972 16 C 5.509441 4.205298 4.389359 12.885676 2.574315 17 C 5.475699 3.644498 4.510089 12.167471 2.548399 18 C 1.379280 6.026965 7.802360 6.864838 4.411134 19 C 6.842317 5.099526 4.859804 14.184074 3.864225 20 C 6.815213 4.634880 4.968058 13.523714 3.842647 21 C 6.048925 2.199934 1.323593 12.300461 3.533907 22 C 2.314152 6.502259 7.984865 7.766182 4.791636 23 C 7.380612 5.253447 5.111336 14.449548 4.328439 24 C 2.458194 6.738520 8.669367 5.389345 5.515870 25 C 6.440597 1.321886 1.355359 11.802412 4.085026 26 C 3.736013 7.974093 9.820883 4.831786 6.818722 27 C 2.841277 6.461568 8.565954 4.832362 5.546692 28 C 4.873811 8.820740 10.747266 3.509321 7.911943 29 C 4.223877 7.475267 9.609376 3.509805 6.840850 30 C 5.069603 8.599271 10.651717 2.595181 7.922397 31 C 6.470750 9.730219 11.798306 1.159990 9.243872 32 H 3.327940 4.961096 5.978709 10.940098 2.140779 33 H 2.963446 2.720340 4.198944 9.367642 2.164664 34 H 3.990552 3.305011 3.917097 10.997095 2.197729 35 H 2.808305 5.334502 7.110441 9.346999 2.829891 36 H 4.068554 5.512314 6.830486 11.091496 2.771284 37 H 3.275033 6.411624 7.883645 10.194410 3.500352 38 H 3.769277 1.992705 4.082575 9.652322 1.934924 39 H 5.246854 3.540244 4.826699 11.463720 2.713362 40 H 7.577846 5.922298 5.387359 15.027102 4.725780 41 H 7.554696 5.218438 5.569625 13.929736 4.711382 42 H 6.374818 3.227741 2.152807 12.896493 3.924940 43 H 3.356706 7.350370 8.732244 7.730813 5.807794 44 H 7.161863 2.101101 2.150378 12.001114 4.923961 45 H 4.091004 8.430744 10.130963 5.633760 7.125985 46 H 2.472328 5.646500 7.817356 5.650042 4.743991 47 H 5.836488 9.801781 11.668858 3.492021 8.899850 48 H 4.856294 7.559753 9.748118 3.492520 7.153821 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526733 2.528221 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900492 3.870883 2.495283 0.000000 16 C 3.167043 3.088359 1.393887 3.838198 4.492068 17 C 3.566963 3.638549 1.394847 3.628184 4.912573 18 C 3.672774 4.411378 5.890097 4.293255 2.217667 19 C 4.447827 4.387818 2.448940 4.861236 5.831794 20 C 4.744540 4.798091 2.438510 4.689351 6.168516 21 C 4.829738 2.528402 3.456365 6.032844 5.413941 22 C 3.915464 4.550940 6.181930 4.770542 2.436321 23 C 5.075482 5.073376 2.792502 5.193762 6.529325 24 C 4.940980 5.523147 7.020983 5.352679 3.585935 25 C 5.612394 3.475132 4.082724 6.531258 6.171732 26 C 6.160038 6.702671 8.326466 6.588464 4.722508 27 C 5.225782 5.709767 7.008742 5.442061 4.126387 28 C 7.353890 7.816258 9.424183 7.674005 5.972475 29 C 6.587162 6.980106 8.277205 6.709933 5.511083 30 C 7.538242 7.937848 9.403596 7.727619 6.302779 31 C 8.918948 9.261462 10.705321 9.041618 7.719888 32 H 1.093373 2.820520 2.635033 2.149406 2.110281 33 H 2.842354 1.091646 3.462439 4.184081 2.624483 34 H 2.746387 1.088997 2.863278 4.224671 3.072194 35 H 2.167523 4.191358 3.541627 1.090540 2.755536 36 H 2.171110 4.245545 2.704471 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424206 2.713723 3.780621 3.754815 39 H 3.754483 3.880298 2.130390 3.633526 4.938756 40 H 5.160768 5.067977 3.424295 5.641868 6.474509 41 H 5.625575 5.706116 3.422494 5.392042 7.024180 42 H 4.987893 2.864176 3.752730 6.272057 5.568975 43 H 4.950324 5.421562 7.181493 5.813798 3.495962 44 H 6.467541 4.458241 4.880709 7.254566 7.021159 45 H 6.338577 6.920443 8.607295 6.861676 4.845986 46 H 4.582740 5.062555 6.147615 4.727544 3.726324 47 H 8.289238 8.742018 10.415482 8.629893 6.866073 48 H 7.054313 7.379598 8.512982 7.064475 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370030 0.000000 18 C 6.630501 6.796654 0.000000 19 C 1.383863 2.783039 7.992243 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512026 4.146723 6.838820 4.231511 4.779814 22 C 6.655489 7.280578 1.367523 8.010899 8.550742 23 C 2.364915 2.384082 8.635229 1.385969 1.384973 24 C 7.900463 7.769710 1.475712 9.253987 9.142552 25 C 4.684228 4.172518 7.311520 5.295717 4.835361 26 C 9.124044 9.134246 2.510026 10.489323 10.501493 27 C 8.073585 7.529091 2.484006 9.380063 8.907223 28 C 10.313303 10.122980 3.780484 11.671277 11.503095 29 C 9.392353 8.694612 3.763632 10.680614 10.061094 30 C 10.434858 9.928074 4.269693 11.759589 11.305316 31 C 11.782583 11.147445 5.704861 13.092298 12.514225 32 H 2.751664 3.850956 4.310081 3.981710 4.821172 33 H 4.138222 4.472344 3.619477 5.461279 5.724317 34 H 2.923703 4.160183 4.698466 4.202706 5.157785 35 H 4.564595 3.834066 4.109979 5.586485 4.990247 36 H 3.376026 3.006311 5.356500 4.162968 3.855172 37 H 4.557561 4.631636 4.321691 5.525992 5.585405 38 H 3.997476 2.872519 4.912968 5.045500 4.186864 39 H 3.350781 1.082977 6.587294 3.865981 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413233 4.633312 7.090295 4.059814 5.146798 43 H 7.572766 8.317648 2.212349 8.917913 9.574971 44 H 5.568705 4.711560 8.037486 6.063716 5.265601 45 H 9.261990 9.535341 2.740331 10.627875 10.875429 46 H 7.296598 6.558264 2.673215 8.560916 7.928042 47 H 11.252683 11.157998 4.654811 12.618311 12.535829 48 H 9.717669 8.765317 4.630805 10.952084 10.099488 21 22 23 24 25 21 C 0.000000 22 C 6.887659 0.000000 23 C 4.793440 8.844209 0.000000 24 C 7.842701 2.537909 9.783347 0.000000 25 C 2.091263 7.715974 5.337628 8.015527 0.000000 26 C 8.968367 3.031607 11.090591 1.400527 9.218748 27 C 7.911536 3.763483 9.721498 1.400276 7.722546 28 C 9.998770 4.411699 12.189115 2.421695 10.037689 29 C 9.059275 4.946479 10.951835 2.422008 8.677733 30 C 10.040671 5.207963 12.127605 2.794166 9.793322 31 C 11.272641 6.619176 13.399295 4.229356 10.873866 32 H 4.832710 4.221127 4.846496 5.693969 5.970460 33 H 3.238994 3.841474 6.110580 4.617099 3.884516 34 H 2.644550 4.518956 5.146541 5.956977 4.136227 35 H 6.343369 4.880555 5.735447 4.918463 6.513515 36 H 6.019918 5.791785 4.337647 6.413279 6.495700 37 H 6.910557 4.657058 5.955721 5.393447 7.551913 38 H 3.704734 5.656189 5.087465 5.588538 3.184603 39 H 4.596115 7.261508 3.369174 7.389674 4.183237 40 H 4.721935 8.516116 2.161383 9.973627 6.026200 41 H 5.584319 9.420553 2.144243 9.811918 5.309282 42 H 1.080325 6.935360 4.875521 8.213303 3.150623 43 H 7.626665 1.079884 9.814452 2.942687 8.520545 44 H 3.135518 8.553101 5.900941 8.605638 1.080409 45 H 9.184088 2.744608 11.344267 2.162193 9.659238 46 H 7.221755 4.025472 8.807193 2.146568 6.913625 47 H 10.898922 5.074872 13.184651 3.404355 11.000237 48 H 9.326638 5.884772 11.093075 3.404981 8.707149 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803861 6.149265 8.073750 7.527732 8.391016 33 H 5.757258 4.827894 6.831843 6.066460 6.965103 34 H 7.023147 6.362192 8.230383 7.672261 8.517013 35 H 6.212287 4.762103 7.163626 5.942664 7.048656 36 H 7.669789 6.422909 8.738822 7.661575 8.736418 37 H 6.492534 5.654587 7.606960 6.901214 7.786380 38 H 6.948015 5.177582 7.789635 6.253890 7.489185 39 H 8.782711 6.971049 9.663694 8.043906 9.336447 40 H 11.150951 10.207270 12.381636 11.535077 12.558642 41 H 11.193661 9.449161 12.122507 10.524412 11.819327 42 H 9.270638 8.448156 10.383236 9.653515 10.557840 43 H 2.929507 4.299337 4.257942 5.300045 5.282925 44 H 9.812607 8.162120 10.524264 8.998197 10.153026 45 H 1.084263 3.402115 2.131756 3.872894 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279474 3.311491 0.000000 34 H 9.881308 2.593539 1.778255 0.000000 35 H 8.298002 3.058455 4.283623 4.731035 0.000000 36 H 10.024111 2.492617 4.743880 4.530633 1.775885 37 H 9.105278 2.474388 4.898078 4.856640 1.774421 38 H 8.656176 4.034876 2.572564 3.479093 3.481422 39 H 10.486850 4.306825 4.508512 4.617305 3.519996 40 H 13.918063 4.511800 6.141406 4.678095 6.462044 41 H 12.964679 5.797147 6.571473 6.157610 5.546161 42 H 11.838054 4.756405 3.632111 2.540628 6.742249 43 H 6.622847 5.156466 4.671848 5.293204 5.938658 44 H 11.138392 6.907505 4.774778 5.187892 7.120394 45 H 4.583639 6.828262 6.011976 7.076060 6.644579 46 H 4.597385 5.589707 4.282883 5.827219 3.960489 47 H 2.675786 8.947618 7.746430 9.088415 8.163716 48 H 2.675810 8.059883 6.517204 8.175325 6.187957 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979992 4.815649 0.000000 39 H 3.152227 4.691222 2.393736 0.000000 40 H 4.970857 6.179635 6.022954 4.948343 0.000000 41 H 4.520062 6.286709 4.733838 2.493972 4.298048 42 H 6.245988 7.042913 4.522092 5.254172 4.318602 43 H 6.830375 5.623680 6.644673 8.319342 9.355850 44 H 7.183417 8.308059 3.708458 4.557862 6.825115 45 H 7.949731 6.655221 7.499991 9.294442 11.201739 46 H 5.631373 5.100090 4.219006 5.944176 9.440426 47 H 9.706771 8.492938 8.835907 10.724539 13.291414 48 H 7.931963 7.348905 6.309270 8.009162 11.863829 41 42 43 44 45 41 H 0.000000 42 H 6.042017 0.000000 43 H 10.463756 7.606400 0.000000 44 H 5.539896 4.166541 9.360656 0.000000 45 H 11.637184 9.364454 2.295315 10.334823 0.000000 46 H 8.426015 7.827625 4.765943 7.323129 4.294904 47 H 13.175533 11.236788 4.714737 11.497063 2.454856 48 H 10.459972 10.014456 6.315975 8.904402 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833760 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9418576616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8997403596 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 4.00D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2273 1747. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2865 1257. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000475 -0.000003343 -0.000002261 2 9 0.000000354 -0.000002267 -0.000000381 3 9 -0.000000306 0.000001995 0.000000458 4 8 -0.000000273 0.000001503 0.000000632 5 7 0.000000179 -0.000000874 0.000003059 6 7 0.000000286 -0.000000174 -0.000001669 7 7 -0.000000133 0.000000436 0.000004101 8 7 0.000000285 -0.000000902 0.000005635 9 7 0.000000024 0.000002056 -0.000000719 10 6 0.000000032 0.000000102 0.000000165 11 6 -0.000000024 -0.000000165 -0.000001767 12 6 0.000000372 -0.000001302 0.000001589 13 6 -0.000000109 0.000000600 0.000000188 14 6 -0.000000234 0.000001167 -0.000003162 15 6 -0.000000097 -0.000001539 -0.000001672 16 6 0.000000080 -0.000000568 0.000000045 17 6 -0.000000413 0.000002373 0.000000635 18 6 0.000000284 -0.000001521 -0.000001699 19 6 0.000000091 -0.000000156 0.000000127 20 6 -0.000000480 0.000002856 0.000000671 21 6 0.000000371 -0.000001386 0.000004101 22 6 0.000000555 -0.000003307 -0.000002337 23 6 -0.000000316 0.000001598 0.000000242 24 6 0.000000120 -0.000000832 -0.000001505 25 6 0.000000037 0.000000671 0.000005740 26 6 0.000000215 -0.000001685 -0.000002085 27 6 -0.000000116 0.000000864 -0.000000854 28 6 0.000000096 -0.000001091 -0.000001769 29 6 -0.000000315 0.000001595 -0.000000519 30 6 -0.000000162 0.000000606 -0.000001015 31 6 -0.000000635 0.000001195 -0.000000590 32 1 0.000000204 -0.000001404 -0.000002166 33 1 0.000000332 -0.000001461 0.000001663 34 1 0.000000433 -0.000002595 0.000001087 35 1 -0.000000436 0.000002156 -0.000002704 36 1 -0.000000376 0.000001736 -0.000003042 37 1 -0.000000213 0.000000696 -0.000004410 38 1 -0.000000314 0.000001874 0.000001853 39 1 -0.000000503 0.000003368 0.000000764 40 1 0.000000188 -0.000001154 -0.000000181 41 1 -0.000000698 0.000004185 0.000000950 42 1 0.000000580 -0.000002823 0.000003739 43 1 0.000000711 -0.000004352 -0.000002310 44 1 -0.000000154 0.000001601 0.000006542 45 1 0.000000485 -0.000003090 -0.000002587 46 1 -0.000000276 0.000001665 -0.000000444 47 1 0.000000288 -0.000001843 -0.000002144 48 1 -0.000000496 0.000002938 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006542 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000061 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= 4.55D-13 DEPred=-2.27D-11 R=-2.00D-02 Trust test=-2.00D-02 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00299 0.00370 0.00501 0.00507 0.00570 Eigenvalues --- 0.00834 0.01016 0.01205 0.01509 0.01514 Eigenvalues --- 0.01725 0.01857 0.01925 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02214 0.02222 0.02231 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02481 Eigenvalues --- 0.02517 0.02622 0.02793 0.03691 0.03981 Eigenvalues --- 0.05022 0.05179 0.05317 0.05522 0.05622 Eigenvalues --- 0.05701 0.06007 0.06400 0.06540 0.06965 Eigenvalues --- 0.08197 0.08433 0.08443 0.09335 0.12304 Eigenvalues --- 0.14649 0.15151 0.15514 0.15903 0.15979 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16110 0.16183 0.16482 0.16741 Eigenvalues --- 0.17353 0.19614 0.21587 0.22109 0.22216 Eigenvalues --- 0.22878 0.23162 0.23281 0.24086 0.24096 Eigenvalues --- 0.24649 0.24865 0.24941 0.25023 0.25118 Eigenvalues --- 0.25684 0.25888 0.26406 0.27012 0.28018 Eigenvalues --- 0.28793 0.29573 0.30119 0.31628 0.31923 Eigenvalues --- 0.32724 0.33306 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34714 0.34886 0.35033 0.35249 Eigenvalues --- 0.35492 0.35497 0.35580 0.35618 0.35674 Eigenvalues --- 0.35760 0.35808 0.36067 0.36078 0.36598 Eigenvalues --- 0.37165 0.40725 0.41773 0.42350 0.42701 Eigenvalues --- 0.43002 0.43758 0.44347 0.46094 0.46662 Eigenvalues --- 0.46775 0.47001 0.47647 0.47886 0.48030 Eigenvalues --- 0.48435 0.49327 0.50079 0.50643 0.52277 Eigenvalues --- 0.52599 0.53745 0.55726 0.56581 0.61417 Eigenvalues --- 0.63954 0.67740 1.33712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-4.82972258D-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= 2.98670433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003398 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63406 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 -0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91076 A14 1.92110 0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96069 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 0.00000 0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 -0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 -0.00000 0.00000 -0.00000 -0.00000 1.91847 A33 1.90018 -0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 0.00000 0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18401 0.00000 0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A44 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A45 2.00376 -0.00000 0.00000 0.00000 0.00000 2.00376 A46 2.07385 0.00000 0.00000 0.00000 0.00000 2.07385 A47 2.20548 0.00000 0.00000 -0.00000 -0.00000 2.20548 A48 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 A49 2.11168 0.00000 0.00000 0.00000 0.00000 2.11168 A50 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A51 2.06630 -0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12003 -0.00000 0.00000 0.00000 0.00000 2.12003 A53 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A54 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21416 -0.00000 0.00000 0.00000 0.00000 2.21416 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11087 -0.00000 0.00000 0.00000 0.00000 2.11087 A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25126 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08399 -0.00000 0.00000 0.00000 0.00000 2.08399 A62 2.13095 0.00000 0.00000 0.00000 0.00000 2.13095 A63 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00264 0.00000 0.00000 -0.00000 -0.00000 2.00264 A67 2.12366 -0.00000 0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 -0.00000 0.00000 0.00000 0.00000 2.15687 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A74 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A75 2.08853 0.00000 0.00000 -0.00000 -0.00000 2.08853 A76 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A77 2.09560 -0.00000 0.00000 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1.05833 0.00000 0.00000 0.00001 0.00001 1.05834 D12 3.12149 0.00000 0.00000 0.00001 0.00001 3.12150 D13 1.97328 0.00000 0.00000 0.00002 0.00002 1.97330 D14 -2.22358 0.00000 0.00000 0.00002 0.00002 -2.22356 D15 -0.16042 0.00000 0.00000 0.00002 0.00002 -0.16040 D16 -0.01601 0.00000 0.00000 0.00000 0.00000 -0.01601 D17 3.13210 0.00000 0.00000 -0.00000 -0.00000 3.13210 D18 -3.02900 -0.00000 0.00000 -0.00001 -0.00001 -3.02900 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 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13802 D22 0.00216 -0.00000 0.00000 -0.00000 -0.00000 0.00216 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D25 3.13551 0.00000 0.00000 0.00000 0.00000 3.13551 D26 0.01438 -0.00000 0.00000 -0.00000 -0.00000 0.01437 D27 -3.13407 -0.00000 0.00000 -0.00000 -0.00000 -3.13407 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 -0.92101 0.00000 0.00000 0.00001 0.00001 -0.92100 D31 1.25063 0.00000 0.00000 0.00001 0.00001 1.25064 D32 -2.98689 0.00000 0.00000 0.00001 0.00001 -2.98688 D33 -2.99181 0.00000 0.00000 0.00001 0.00001 -2.99180 D34 -0.82017 0.00000 0.00000 0.00001 0.00001 -0.82016 D35 1.22549 0.00000 0.00000 0.00001 0.00001 1.22550 D36 1.17501 -0.00000 0.00000 0.00001 0.00001 1.17502 D37 -2.93653 -0.00000 0.00000 0.00001 0.00001 -2.93652 D38 -0.89087 -0.00000 0.00000 0.00001 0.00001 -0.89086 D39 1.23022 -0.00000 0.00000 0.00000 0.00000 1.23023 D40 -0.85392 0.00000 0.00000 0.00000 0.00000 -0.85392 D41 -2.96111 0.00000 0.00000 0.00000 0.00000 -2.96111 D42 -2.99817 -0.00000 0.00000 0.00000 0.00000 -2.99817 D43 1.20087 0.00000 0.00000 0.00000 0.00000 1.20087 D44 -0.90632 0.00000 0.00000 0.00000 0.00000 -0.90632 D45 -0.88798 -0.00000 0.00000 0.00000 0.00000 -0.88798 D46 -2.97212 0.00000 0.00000 0.00000 0.00000 -2.97212 D47 1.20387 0.00000 0.00000 0.00000 0.00000 1.20387 D48 -3.07140 -0.00000 0.00000 0.00001 0.00001 -3.07139 D49 0.06377 -0.00000 0.00000 0.00001 0.00001 0.06378 D50 1.14893 0.00000 0.00000 0.00001 0.00001 1.14894 D51 -1.99908 0.00000 0.00000 0.00001 0.00001 -1.99907 D52 -0.96976 -0.00000 0.00000 0.00001 0.00001 -0.96975 D53 2.16541 -0.00000 0.00000 0.00001 0.00001 2.16542 D54 1.11855 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98381 0.00000 0.00000 0.00000 0.00000 -0.98381 D56 -3.07152 0.00000 0.00000 0.00000 0.00000 -3.07151 D57 -1.07249 -0.00000 0.00000 0.00000 0.00000 -1.07249 D58 3.10833 -0.00000 0.00000 0.00000 0.00000 3.10833 D59 1.02062 -0.00000 0.00000 0.00000 0.00000 1.02062 D60 -3.12413 0.00000 0.00000 0.00000 0.00000 -3.12413 D61 1.05669 0.00000 0.00000 0.00000 0.00000 1.05669 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03101 D63 1.93001 0.00000 0.00000 0.00002 0.00002 1.93003 D64 -1.22220 0.00000 0.00000 0.00002 0.00002 -1.22218 D65 -2.17099 0.00000 0.00000 0.00002 0.00002 -2.17097 D66 0.95998 0.00000 0.00000 0.00002 0.00002 0.96000 D67 -0.10474 0.00000 0.00000 0.00002 0.00002 -0.10472 D68 3.02623 0.00000 0.00000 0.00002 0.00002 3.02625 D69 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D70 3.13090 -0.00000 0.00000 0.00000 0.00000 3.13090 D71 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13281 -0.00000 0.00000 -0.00000 -0.00000 -3.13281 D74 0.01622 0.00000 0.00000 -0.00000 -0.00000 0.01622 D75 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00276 D76 -3.13139 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 3.13449 -0.00000 0.00000 0.00000 0.00000 3.13449 D84 -0.00675 -0.00000 0.00000 0.00000 0.00000 -0.00675 D85 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D86 -3.12333 0.00000 0.00000 0.00000 0.00000 -3.12333 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 0.00002 0.00002 -2.92632 D90 0.21688 0.00000 0.00000 0.00002 0.00002 0.21690 D91 0.22993 0.00000 0.00000 0.00002 0.00002 0.22995 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 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D96 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D97 3.13966 0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13064 0.00000 0.00000 0.00000 0.00000 -3.13064 D102 0.02405 0.00000 0.00000 0.00000 0.00000 0.02405 D103 0.00933 -0.00000 0.00000 0.00000 0.00000 0.00933 D104 -3.11917 0.00000 0.00000 0.00000 0.00000 -3.11917 D105 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D106 -0.00623 0.00000 0.00000 -0.00000 -0.00000 -0.00624 D107 -0.00719 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13695 0.00000 0.00000 0.00000 0.00000 3.13695 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 3.12347 0.00000 0.00000 -0.00000 -0.00000 3.12347 D112 -0.01142 -0.00000 0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 -0.00000 0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 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 0.000034 0.000004 NO Predicted change in Energy=-1.740095D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701448 2.596207 2 9 0 -3.549691 -0.999409 1.766641 3 9 0 -6.991879 -0.956879 -1.398854 4 8 0 -0.814834 0.236317 -1.265776 5 7 0 -2.119041 2.019097 0.700568 6 7 0 1.555733 -1.052736 0.249914 7 7 0 -1.848850 2.725700 -0.421733 8 7 0 -3.658621 3.572124 0.623455 9 7 0 8.632998 0.990658 -1.670349 10 6 0 -1.514116 -0.222440 -0.134674 11 6 0 -0.878730 -1.580942 0.288763 12 6 0 -1.367036 0.817488 1.003881 13 6 0 -2.998752 -0.433058 -0.467698 14 6 0 -0.818901 -2.561919 -0.886634 15 6 0 0.489459 -1.408497 0.897812 16 6 0 -3.943045 -0.805898 0.487405 17 6 0 -3.470904 -0.247747 -1.767056 18 6 0 2.658961 -0.984299 1.074908 19 6 0 -5.286150 -0.988196 0.208273 20 6 0 -4.810071 -0.420050 -2.100268 21 6 0 -3.203613 2.529753 1.300454 22 6 0 2.417499 -1.300441 2.383291 23 6 0 -5.695417 -0.787369 -1.100573 24 6 0 3.953997 -0.573949 0.498521 25 6 0 -2.799183 3.644531 -0.422070 26 6 0 5.152193 -0.726494 1.207417 27 6 0 3.990389 -0.016960 -0.785696 28 6 0 6.357599 -0.323720 0.655657 29 6 0 5.190403 0.387316 -1.349015 30 6 0 6.379629 0.236315 -0.627153 31 6 0 7.625811 0.653217 -1.204212 32 1 0 -1.530263 -1.997719 1.061593 33 1 0 -0.312864 1.081548 1.107252 34 1 0 -1.734976 0.429383 1.952516 35 1 0 -0.160211 -2.178900 -1.666827 36 1 0 -1.815027 -2.714677 -1.308645 37 1 0 -0.436377 -3.527150 -0.546773 38 1 0 -1.012606 1.183144 -1.366239 39 1 0 -2.758069 0.032889 -2.532529 40 1 0 -5.983066 -1.274473 0.985467 41 1 0 -5.163983 -0.273763 -3.113423 42 1 0 -3.612928 2.120648 2.212702 43 1 0 3.102402 -1.307251 3.218164 44 1 0 -2.866852 4.390489 -1.200691 45 1 0 5.152727 -1.174158 2.194950 46 1 0 3.064085 0.097124 -1.336001 47 1 0 7.280624 -0.446618 1.210542 48 1 0 5.210045 0.820236 -2.342692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599969 4.266382 6.292639 0.000000 5 N 5.073718 3.506372 6.083466 2.957325 0.000000 6 N 2.560116 5.326224 8.705704 3.094925 4.810739 7 N 5.960694 4.643090 6.400540 2.824647 1.353460 8 N 7.159183 4.713560 5.975969 4.773251 2.188183 9 N 9.348064 12.813711 15.748123 9.486529 11.058268 10 C 3.851087 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107465 6.372448 2.392301 3.829913 12 C 3.663060 2.940562 6.368703 2.407079 1.449612 13 C 5.014761 2.369928 4.133582 2.419605 2.855136 14 C 3.920881 4.115644 6.398764 2.823808 5.019490 15 C 1.745062 4.151741 7.838945 3.014583 4.311796 16 C 5.234197 1.352264 3.588337 3.734375 3.369424 17 C 6.251245 3.613616 3.610499 2.745962 3.613210 18 C 2.534357 6.247087 9.962880 4.363022 5.655955 19 C 6.542502 2.333222 2.343790 4.864660 4.395081 20 C 7.399936 4.108187 2.353817 4.133898 4.586476 21 C 5.942796 3.576602 5.813246 4.189469 1.340495 22 C 1.715573 6.006516 10.146874 5.111291 5.867801 23 C 7.497607 3.587481 1.341089 4.989520 4.889869 24 C 3.981632 7.621974 11.115704 5.148886 6.606551 25 C 7.097839 5.188438 6.301252 4.033039 2.089245 26 C 4.705683 8.724105 12.422729 6.530628 7.788839 27 C 4.968923 8.020751 11.039457 4.835783 6.609058 28 C 6.079666 9.992259 13.521482 7.446432 8.794557 29 C 6.287191 9.381875 12.256318 6.007712 7.764759 30 C 6.759469 10.288278 13.446801 7.222752 8.784564 31 C 8.190512 11.681138 14.707384 8.451158 10.022772 32 H 2.775304 2.360468 6.080000 3.304452 4.075759 33 H 3.334629 3.904129 7.419231 2.568590 2.075251 34 H 3.345914 2.317151 6.386583 3.352810 2.059628 35 H 4.387929 4.966737 6.945273 2.534294 5.202380 36 H 4.787611 3.925377 5.467886 3.116181 5.151502 37 H 3.827564 4.629696 7.092738 3.850179 5.928581 38 H 5.212962 4.584242 6.350785 0.972465 2.488918 39 H 6.458363 4.491678 4.493329 2.328563 3.847895 40 H 6.948920 2.570449 2.608363 5.836197 5.085219 41 H 8.352750 5.191101 2.597613 4.752797 5.392162 42 H 5.822807 3.152416 5.825103 4.845601 2.128041 43 H 2.452463 6.815573 11.105590 6.150858 6.683289 44 H 8.043921 6.190503 6.756438 4.633807 3.130097 45 H 4.439359 8.714704 12.667048 7.041154 8.081378 46 H 4.898130 7.387206 10.111246 3.882051 5.891214 47 H 6.780328 10.858663 14.518046 8.493232 9.731060 48 H 7.108233 9.845339 12.366726 6.148160 8.025846 6 7 8 9 10 6 N 0.000000 7 N 5.130192 0.000000 8 N 6.979853 2.254800 0.000000 9 N 7.612526 10.697595 12.767513 0.000000 10 C 3.203322 2.980936 4.424067 10.334109 0.000000 11 C 2.491409 4.471365 5.864631 10.046104 1.558378 12 C 3.550885 2.430184 3.603346 10.352882 1.548996 13 C 4.652128 3.361866 4.203275 11.780108 1.536037 14 C 3.034511 5.407018 6.926100 10.127853 2.553807 15 C 1.297412 4.929552 6.487560 8.869533 2.546973 16 C 5.509436 4.205279 4.389360 12.885665 2.574316 17 C 5.475696 3.644495 4.510121 12.167475 2.548398 18 C 1.379280 6.026972 7.802349 6.864838 4.411132 19 C 6.842314 5.099507 4.859809 14.184067 3.864225 20 C 6.815211 4.634874 4.968093 13.523721 3.842647 21 C 6.048904 2.199934 1.323592 12.300400 3.533915 22 C 2.314152 6.502285 7.984870 7.766181 4.791642 23 C 7.380610 5.253433 5.111358 14.449550 4.328439 24 C 2.458194 6.738515 8.669342 5.389345 5.515864 25 C 6.440587 1.321886 1.355359 11.802372 4.085028 26 C 3.736010 7.974107 9.820874 4.831785 6.818721 27 C 2.841280 6.461530 8.565897 4.832362 5.546677 28 C 4.873809 8.820744 10.747246 3.509321 7.911939 29 C 4.223879 7.475224 9.609311 3.509806 6.840833 30 C 5.069603 8.599250 10.651672 2.595181 7.922386 31 C 6.470750 9.730193 11.798253 1.159990 9.243859 32 H 3.327940 4.961094 5.978714 10.940100 2.140779 33 H 2.963419 2.720346 4.198942 9.367592 2.164664 34 H 3.990525 3.305011 3.917095 10.997047 2.197729 35 H 2.808310 5.334497 7.110453 9.347012 2.829892 36 H 4.068559 5.512301 6.830498 11.091509 2.771281 37 H 3.275048 6.411619 7.883653 10.194439 3.500351 38 H 3.769280 1.992706 4.082586 9.652316 1.934924 39 H 5.246851 3.540250 4.826739 11.463728 2.713360 40 H 7.577842 5.922275 5.387355 15.027092 4.725781 41 H 7.554695 5.218437 5.569670 13.929749 4.711382 42 H 6.374791 3.227741 2.152807 12.896421 3.924952 43 H 3.356705 7.350404 8.732253 7.730810 5.807803 44 H 7.161858 2.101101 2.150378 12.001082 4.923962 45 H 4.091000 8.430778 10.130975 5.633760 7.125988 46 H 2.472333 5.646435 7.817280 5.650042 4.743968 47 H 5.836486 9.801797 11.668849 3.492021 8.899849 48 H 4.856297 7.559687 9.748033 3.492520 7.153800 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910868 3.075599 0.000000 15 C 1.507521 2.900489 3.870881 2.495283 0.000000 16 C 3.167046 3.088357 1.393887 3.838212 4.492066 17 C 3.566955 3.638555 1.394847 3.628175 4.912570 18 C 3.672774 4.411364 5.890095 4.293257 2.217667 19 C 4.447828 4.387817 2.448940 4.861249 5.831790 20 C 4.744532 4.798097 2.438510 4.689345 6.168512 21 C 4.829743 2.528403 3.456383 6.032854 5.413938 22 C 3.915464 4.550946 6.181931 4.770537 2.436321 23 C 5.075479 5.073379 2.792502 5.193766 6.529321 24 C 4.940980 5.523123 7.020979 5.352685 3.585935 25 C 5.612396 3.475133 4.082724 6.531260 6.171738 26 C 6.160035 6.702660 8.326465 6.588459 4.722506 27 C 5.225784 5.709719 7.008734 5.442083 4.126389 28 C 7.353888 7.816240 9.424181 7.674005 5.972474 29 C 6.587164 6.980056 8.277197 6.709957 5.511084 30 C 7.538242 7.937812 9.403591 7.727631 6.302779 31 C 8.918949 9.261423 10.705315 9.041632 7.719888 32 H 1.093373 2.820526 2.635025 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184078 2.624484 34 H 2.746386 1.088997 2.863280 4.224672 3.072184 35 H 2.167523 4.191354 3.541636 1.090540 2.755535 36 H 2.171110 4.245546 2.704474 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224458 2.424210 2.713717 3.780614 3.754828 39 H 3.754471 3.880304 2.130390 3.633507 4.938752 40 H 5.160772 5.067975 3.424295 5.641886 6.474506 41 H 5.625565 5.706122 3.422494 5.392030 7.024176 42 H 4.987901 2.864176 3.752756 6.272074 5.568966 43 H 4.950324 5.421572 7.181495 5.813791 3.495962 44 H 6.467542 4.458242 4.880705 7.254565 7.021167 45 H 6.338572 6.920449 8.607296 6.861660 4.845983 46 H 4.582745 5.062490 6.147604 4.727581 3.726328 47 H 8.289235 8.742008 10.415481 8.629887 6.866071 48 H 7.054317 7.379536 8.512972 7.064507 6.144269 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630496 6.796655 0.000000 19 C 1.383863 2.783039 7.992238 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512033 4.146754 6.838802 4.231523 4.779849 22 C 6.655485 7.280580 1.367523 8.010893 8.550741 23 C 2.364916 2.384082 8.635226 1.385969 1.384973 24 C 7.900456 7.769711 1.475712 9.253981 9.142554 25 C 4.684216 4.172532 7.311521 5.295705 4.835373 26 C 9.124038 9.134248 2.510025 10.489317 10.501495 27 C 8.073573 7.529092 2.484006 9.380056 8.907226 28 C 10.313296 10.122983 3.780483 11.671271 11.503098 29 C 9.392341 8.694613 3.763632 10.680606 10.061098 30 C 10.434848 9.928076 4.269692 11.759582 11.305321 31 C 11.782572 11.147448 5.704860 13.092290 12.514231 32 H 2.751663 3.850941 4.310081 3.981705 4.821157 33 H 4.138221 4.472347 3.619464 5.461280 5.724321 34 H 2.923702 4.160188 4.698444 4.202707 5.157791 35 H 4.564612 3.834069 4.109978 5.586504 4.990252 36 H 3.376047 3.006295 5.356501 4.162988 3.855161 37 H 4.557572 4.631623 4.321697 5.526000 5.585394 38 H 3.997469 2.872514 4.912984 5.045492 4.186857 39 H 3.350781 1.082977 6.587297 3.865981 2.145394 40 H 2.151584 3.865424 8.647360 1.082440 3.409944 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413253 4.633352 7.090266 4.059843 5.146845 43 H 7.572762 8.317651 2.212348 8.917906 9.574971 44 H 5.568689 4.711569 8.037494 6.063698 5.265607 45 H 9.261987 9.535342 2.740330 10.627870 10.875428 46 H 7.296584 6.558264 2.673215 8.560907 7.928046 47 H 11.252678 11.158002 4.654811 12.618306 12.535832 48 H 9.717655 8.765319 4.630805 10.952075 10.099495 21 22 23 24 25 21 C 0.000000 22 C 6.887658 0.000000 23 C 4.793466 8.844205 0.000000 24 C 7.842669 2.537908 9.783345 0.000000 25 C 2.091263 7.715995 5.337628 8.015516 0.000000 26 C 8.968350 3.031608 11.090589 1.400527 9.218756 27 C 7.911475 3.763481 9.721497 1.400276 7.722501 28 C 9.998742 4.411699 12.189114 2.421695 10.037687 29 C 9.059207 4.946477 10.951834 2.422007 8.677682 30 C 10.040620 5.207962 12.127604 2.794165 9.793293 31 C 11.272584 6.619174 13.399295 4.229355 10.873831 32 H 4.832718 4.221126 4.846485 5.693969 5.970460 33 H 3.238989 3.841489 6.110582 4.617070 3.884518 34 H 2.644548 4.518950 5.146545 5.956945 4.136226 35 H 6.343380 4.880548 5.735460 4.918467 6.513519 36 H 6.019934 5.791781 4.337653 6.413284 6.495698 37 H 6.910566 4.657050 5.955719 5.393461 7.551914 38 H 3.704743 5.656217 5.087457 5.588547 3.184610 39 H 4.596150 7.261512 3.369174 7.389678 4.183262 40 H 4.721939 8.516107 2.161383 9.973619 6.026182 41 H 5.584359 9.420553 2.144243 9.811923 5.309302 42 H 1.080325 6.935345 4.875563 8.213259 3.150623 43 H 7.626666 1.079884 9.814448 2.942686 8.520572 44 H 3.135518 8.553127 5.900933 8.605635 1.080409 45 H 9.184090 2.744611 11.344263 2.162192 9.659267 46 H 7.221677 4.025469 8.807192 2.146568 6.913558 47 H 10.898904 5.074873 13.184650 3.404355 11.000247 48 H 9.326553 5.884769 11.093076 3.404982 8.707075 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803859 6.149267 8.073749 7.527734 8.391017 33 H 5.757248 4.827832 6.831822 6.066396 6.965059 34 H 7.023127 6.362140 8.230357 7.672206 8.516970 35 H 6.212278 4.762128 7.163622 5.942688 7.048667 36 H 7.669784 6.422928 8.738820 7.661595 8.736428 37 H 6.492532 5.654624 7.606965 6.901253 7.786403 38 H 6.948033 5.177571 7.789648 6.253875 7.489183 39 H 8.782716 6.971054 9.663700 8.043912 9.336453 40 H 11.150943 10.207260 12.381628 11.535066 12.558632 41 H 11.193664 9.449169 12.122513 10.524423 11.819336 42 H 9.270608 8.448088 10.383195 9.653440 10.557778 43 H 2.929509 4.299332 4.257943 5.300040 5.282922 44 H 9.812624 8.162082 10.524272 8.998153 10.153006 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279426 3.311500 0.000000 34 H 9.881262 2.593545 1.778255 0.000000 35 H 8.298014 3.058455 4.283614 4.731032 0.000000 36 H 10.024122 2.492618 4.743878 4.530638 1.775885 37 H 9.105304 2.474386 4.898077 4.856640 1.774421 38 H 8.656172 4.034877 2.572571 3.479096 3.481418 39 H 10.486857 4.306807 4.508516 4.617310 3.519987 40 H 13.918053 4.511800 6.141405 4.678096 6.462065 41 H 12.964691 5.797129 6.571478 6.157617 5.546162 42 H 11.837985 4.756416 3.632103 2.540626 6.742264 43 H 6.622844 5.156465 4.671868 5.293202 5.938650 44 H 11.138366 6.907503 4.774782 5.187891 7.120397 45 H 4.583639 6.828258 6.011987 7.076056 6.644558 46 H 4.597385 5.589710 4.282799 5.827154 3.960533 47 H 2.675785 8.947616 7.746420 9.088396 8.163706 48 H 2.675810 8.059887 6.517125 8.175260 6.187993 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979975 4.815645 0.000000 39 H 3.152195 4.691200 2.393733 0.000000 40 H 4.970883 6.179650 6.022946 4.948343 0.000000 41 H 4.520043 6.286691 4.733832 2.493973 4.298048 42 H 6.246015 7.042926 4.522103 5.254212 4.318624 43 H 6.830370 5.623670 6.644705 8.319348 9.355840 44 H 7.183409 8.308058 3.708463 4.557884 6.825091 45 H 7.949715 6.655201 7.500018 9.294445 11.201732 46 H 5.631404 5.100145 4.218977 5.944180 9.440415 47 H 9.706764 8.492935 8.835926 10.724545 13.291406 48 H 7.931992 7.348957 6.309242 8.009169 11.863818 41 42 43 44 45 41 H 0.000000 42 H 6.042069 0.000000 43 H 10.463757 7.606386 0.000000 44 H 5.539910 4.166540 9.360690 0.000000 45 H 11.637184 9.364442 2.295324 10.334860 0.000000 46 H 8.426025 7.827545 4.765937 7.323067 4.294904 47 H 13.175538 11.236755 4.714740 11.497083 2.454856 48 H 10.459986 10.014367 6.315970 8.904333 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833754 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9420288954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8999116146 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1328. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2444 948. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000611 -0.000003535 -0.000002317 2 9 0.000000396 -0.000002246 -0.000000376 3 9 -0.000000354 0.000002003 0.000000454 4 8 -0.000000270 0.000001744 0.000000606 5 7 0.000000230 -0.000000924 0.000003331 6 7 -0.000000131 -0.000000572 -0.000001608 7 7 0.000000130 0.000000679 0.000004142 8 7 0.000000248 -0.000000684 0.000005677 9 7 -0.000000558 0.000001840 -0.000000455 10 6 -0.000000064 0.000000251 0.000000208 11 6 0.000000061 -0.000000497 -0.000001765 12 6 0.000000222 -0.000001356 0.000001458 13 6 -0.000000116 0.000000706 0.000000262 14 6 -0.000000277 0.000001150 -0.000003008 15 6 0.000000329 -0.000001020 -0.000001947 16 6 0.000000113 -0.000000558 -0.000000106 17 6 -0.000000399 0.000002395 0.000000543 18 6 0.000000189 -0.000001525 -0.000001822 19 6 -0.000000027 -0.000000166 -0.000000054 20 6 -0.000000475 0.000002859 0.000000662 21 6 0.000000356 -0.000001756 0.000004207 22 6 0.000000492 -0.000003174 -0.000002006 23 6 -0.000000229 0.000001541 0.000000490 24 6 0.000000112 -0.000000781 -0.000001553 25 6 -0.000000048 0.000000503 0.000005421 26 6 0.000000296 -0.000001801 -0.000001966 27 6 -0.000000214 0.000000900 -0.000000802 28 6 0.000000170 -0.000001060 -0.000001753 29 6 -0.000000263 0.000001594 -0.000000578 30 6 -0.000000108 0.000000617 -0.000001034 31 6 -0.000000021 0.000001427 -0.000000867 32 1 0.000000186 -0.000001390 -0.000002159 33 1 0.000000265 -0.000001487 0.000001577 34 1 0.000000479 -0.000002514 0.000001052 35 1 -0.000000434 0.000002160 -0.000002704 36 1 -0.000000352 0.000001737 -0.000003027 37 1 -0.000000214 0.000000695 -0.000004422 38 1 -0.000000250 0.000001740 0.000001938 39 1 -0.000000619 0.000003373 0.000000809 40 1 0.000000209 -0.000001170 -0.000000199 41 1 -0.000000720 0.000004213 0.000000922 42 1 0.000000559 -0.000002854 0.000003714 43 1 0.000000702 -0.000004337 -0.000002306 44 1 -0.000000136 0.000001634 0.000006544 45 1 0.000000471 -0.000003031 -0.000002602 46 1 -0.000000307 0.000001612 -0.000000464 47 1 0.000000266 -0.000001804 -0.000002115 48 1 -0.000000506 0.000002867 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006544 RMS 0.000001801 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 0.000000046 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= 1.36D-12 DEPred=-1.74D-11 R=-7.84D-02 Trust test=-7.84D-02 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00299 0.00370 0.00501 0.00507 0.00570 Eigenvalues --- 0.00834 0.01016 0.01205 0.01509 0.01514 Eigenvalues --- 0.01725 0.01857 0.01925 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02214 0.02222 0.02231 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02481 Eigenvalues --- 0.02517 0.02622 0.02793 0.03691 0.03981 Eigenvalues --- 0.05022 0.05179 0.05317 0.05522 0.05622 Eigenvalues --- 0.05701 0.06007 0.06400 0.06540 0.06965 Eigenvalues --- 0.08197 0.08433 0.08443 0.09335 0.12304 Eigenvalues --- 0.14649 0.15151 0.15514 0.15903 0.15979 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16110 0.16183 0.16482 0.16741 Eigenvalues --- 0.17353 0.19614 0.21587 0.22109 0.22216 Eigenvalues --- 0.22878 0.23162 0.23281 0.24086 0.24096 Eigenvalues --- 0.24649 0.24865 0.24941 0.25023 0.25118 Eigenvalues --- 0.25684 0.25888 0.26406 0.27012 0.28018 Eigenvalues --- 0.28793 0.29573 0.30119 0.31628 0.31923 Eigenvalues --- 0.32724 0.33306 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34714 0.34886 0.35033 0.35249 Eigenvalues --- 0.35492 0.35497 0.35580 0.35618 0.35674 Eigenvalues --- 0.35760 0.35808 0.36067 0.36078 0.36598 Eigenvalues --- 0.37165 0.40725 0.41773 0.42350 0.42701 Eigenvalues --- 0.43002 0.43758 0.44347 0.46094 0.46662 Eigenvalues --- 0.46775 0.47001 0.47647 0.47886 0.48030 Eigenvalues --- 0.48435 0.49327 0.50079 0.50643 0.52277 Eigenvalues --- 0.52599 0.53745 0.55726 0.56581 0.61417 Eigenvalues --- 0.63954 0.67740 1.33712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-4.06077381D-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= 2.98670419D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003404 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63406 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 0.00000 0.00000 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 -0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 -0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91076 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96069 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 -0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 -0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 -0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A44 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A45 2.00376 0.00000 0.00000 -0.00000 -0.00000 2.00376 A46 2.07385 -0.00000 0.00000 -0.00000 -0.00000 2.07385 A47 2.20548 -0.00000 0.00000 0.00000 0.00000 2.20548 A48 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 A49 2.11168 -0.00000 0.00000 -0.00000 -0.00000 2.11168 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A53 2.09686 -0.00000 0.00000 -0.00000 -0.00000 2.09686 A54 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21416 0.00000 0.00000 -0.00000 -0.00000 2.21416 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11087 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09560 A78 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A81 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09343 0.00000 0.00000 -0.00000 -0.00000 2.09343 A84 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84308 0.00000 0.00000 0.00001 0.00001 -2.84307 D6 -0.75733 -0.00000 0.00000 0.00001 0.00001 -0.75732 D7 1.35588 -0.00000 0.00000 0.00001 0.00001 1.35589 D8 3.03743 -0.00000 0.00000 -0.00001 -0.00001 3.03742 D9 0.00984 -0.00000 0.00000 0.00000 0.00000 0.00984 D10 -1.02798 -0.00000 0.00000 -0.00001 -0.00001 -1.02799 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3.13449 0.00000 0.00000 -0.00000 -0.00000 3.13449 D84 -0.00675 0.00000 0.00000 -0.00000 -0.00000 -0.00675 D85 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12333 -0.00000 0.00000 -0.00000 -0.00000 -3.12333 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 0.22993 D92 -2.91001 -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 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D97 3.13966 -0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13064 -0.00000 0.00000 -0.00000 -0.00000 -3.13064 D102 0.02405 -0.00000 0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11917 -0.00000 0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00624 -0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 -0.00000 -0.00000 3.13695 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 3.12347 -0.00000 0.00000 0.00000 0.00000 3.12347 D112 -0.01142 0.00000 0.00000 0.00000 0.00000 -0.01142 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 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.634356D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763097 -1.701412 2.596215 2 9 0 -3.549698 -0.999447 1.766627 3 9 0 -6.991870 -0.956881 -1.398884 4 8 0 -0.814829 0.236338 -1.265755 5 7 0 -2.119059 2.019094 0.700593 6 7 0 1.555738 -1.052736 0.249913 7 7 0 -1.848851 2.725714 -0.421695 8 7 0 -3.658654 3.572106 0.623465 9 7 0 8.633010 0.990607 -1.670379 10 6 0 -1.514118 -0.222432 -0.134662 11 6 0 -0.878726 -1.580935 0.288768 12 6 0 -1.367053 0.817486 1.003902 13 6 0 -2.998750 -0.433054 -0.467699 14 6 0 -0.818894 -2.561906 -0.886633 15 6 0 0.489464 -1.408485 0.897816 16 6 0 -3.943046 -0.805916 0.487393 17 6 0 -3.470897 -0.247723 -1.767056 18 6 0 2.658966 -0.984285 1.074908 19 6 0 -5.286148 -0.988218 0.208251 20 6 0 -4.810062 -0.420026 -2.100278 21 6 0 -3.203649 2.529732 1.300462 22 6 0 2.417501 -1.300407 2.383297 23 6 0 -5.695410 -0.787369 -1.100594 24 6 0 3.954003 -0.573948 0.498516 25 6 0 -2.799194 3.644534 -0.422041 26 6 0 5.152195 -0.726457 1.207427 27 6 0 3.990401 -0.017008 -0.785722 28 6 0 6.357602 -0.323695 0.655661 29 6 0 5.190417 0.387254 -1.349048 30 6 0 6.379639 0.236289 -0.627170 31 6 0 7.625821 0.653177 -1.204237 32 1 0 -1.530256 -1.997718 1.061597 33 1 0 -0.312883 1.081550 1.107285 34 1 0 -1.734999 0.429372 1.952531 35 1 0 -0.160210 -2.178880 -1.666828 36 1 0 -1.815021 -2.714669 -1.308641 37 1 0 -0.436363 -3.527136 -0.546778 38 1 0 -1.012599 1.183167 -1.366207 39 1 0 -2.758061 0.032932 -2.532521 40 1 0 -5.983067 -1.274513 0.985436 41 1 0 -5.163970 -0.273723 -3.113431 42 1 0 -3.612980 2.120612 2.212696 43 1 0 3.102402 -1.307205 3.218170 44 1 0 -2.866855 4.390501 -1.200654 45 1 0 5.152725 -1.174082 2.194978 46 1 0 3.064101 0.097048 -1.336039 47 1 0 7.280624 -0.446565 1.210558 48 1 0 5.210063 0.820135 -2.342741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755265 4.676626 0.000000 4 O 4.599951 4.266382 6.292641 0.000000 5 N 5.073695 3.506386 6.083463 2.957323 0.000000 6 N 2.560116 5.326231 8.705707 3.094924 4.810758 7 N 5.960663 4.643108 6.400551 2.824647 1.353460 8 N 7.159163 4.713574 5.975948 4.773242 2.188183 9 N 9.348065 12.813730 15.748120 9.486533 11.058313 10 C 3.851075 2.891754 5.669519 1.406714 2.467397 11 C 2.834504 3.107457 6.372452 2.392301 3.829914 12 C 3.663038 2.940567 6.368700 2.407079 1.449611 13 C 5.014759 2.369928 4.133583 2.419605 2.855135 14 C 3.920890 4.115624 6.398761 2.823814 5.019490 15 C 1.745063 4.151743 7.838949 3.014575 4.311796 16 C 5.234198 1.352264 3.588337 3.734376 3.369431 17 C 6.251245 3.613616 3.610499 2.745963 3.613201 18 C 2.534357 6.247096 9.962883 4.363013 5.655964 19 C 6.542507 2.333222 2.343790 4.864661 4.395086 20 C 7.399939 4.108187 2.353817 4.133900 4.586467 21 C 5.942780 3.576613 5.813222 4.189461 1.340495 22 C 1.715573 6.006523 10.146879 5.111274 5.867790 23 C 7.497612 3.587480 1.341089 4.989521 4.889867 24 C 3.981633 7.621987 11.115706 5.148882 6.606572 25 C 7.097811 5.188456 6.301252 4.033033 2.089245 26 C 4.705682 8.724114 12.422732 6.530619 7.788843 27 C 4.968924 8.020771 11.039457 4.835789 6.609111 28 C 6.079666 9.992271 13.521483 7.446426 8.794571 29 C 6.287192 9.381896 12.256317 6.007720 7.764816 30 C 6.759470 10.288296 13.446801 7.222753 8.784601 31 C 8.190513 11.681157 14.707382 8.451161 10.022814 32 H 2.775306 2.360457 6.080011 3.304453 4.075757 33 H 3.334595 3.904132 7.419229 2.568590 2.075250 34 H 3.345901 2.317156 6.386578 3.352811 2.059628 35 H 4.387939 4.966720 6.945261 2.534297 5.202380 36 H 4.787618 3.925350 5.467882 3.116194 5.151502 37 H 3.827582 4.629678 7.092741 3.850183 5.928581 38 H 5.212934 4.584247 6.350792 0.972465 2.488914 39 H 6.458362 4.491678 4.493329 2.328566 3.847881 40 H 6.948927 2.570449 2.608363 5.836198 5.085227 41 H 8.352754 5.191101 2.597613 4.752799 5.392150 42 H 5.822800 3.152419 5.825065 4.845591 2.128041 43 H 2.452463 6.815579 11.105595 6.150839 6.683272 44 H 8.043890 6.190522 6.756445 4.633801 3.130097 45 H 4.439358 8.714708 12.667052 7.041141 8.081362 46 H 4.898132 7.387230 10.111245 3.882067 5.891289 47 H 6.780327 10.858672 14.518047 8.493224 9.731063 48 H 7.108235 9.845364 12.366723 6.148174 8.025922 6 7 8 9 10 6 N 0.000000 7 N 5.130201 0.000000 8 N 6.979870 2.254800 0.000000 9 N 7.612526 10.697627 12.767570 0.000000 10 C 3.203329 2.980940 4.424061 10.334122 0.000000 11 C 2.491409 4.471367 5.864627 10.046104 1.558379 12 C 3.550906 2.430183 3.603345 10.352922 1.548996 13 C 4.652133 3.361875 4.203263 11.780114 1.536037 14 C 3.034504 5.407024 6.926091 10.127838 2.553808 15 C 1.297411 4.929546 6.487559 8.869533 2.546972 16 C 5.509441 4.205295 4.389359 12.885676 2.574315 17 C 5.475699 3.644497 4.510093 12.167472 2.548399 18 C 1.379280 6.026967 7.802360 6.864838 4.411134 19 C 6.842318 5.099523 4.859805 14.184074 3.864225 20 C 6.815213 4.634878 4.968062 13.523715 3.842647 21 C 6.048925 2.199934 1.323593 12.300459 3.533908 22 C 2.314152 6.502260 7.984863 7.766182 4.791635 23 C 7.380612 5.253444 5.111338 14.449549 4.328439 24 C 2.458194 6.738522 8.669367 5.389345 5.515870 25 C 6.440598 1.321886 1.355359 11.802413 4.085026 26 C 3.736013 7.974094 9.820881 4.831786 6.818722 27 C 2.841277 6.461571 8.565955 4.832362 5.546693 28 C 4.873811 8.820741 10.747264 3.509321 7.911943 29 C 4.223877 7.475271 9.609377 3.509805 6.840850 30 C 5.069603 8.599273 10.651717 2.595181 7.922397 31 C 6.470750 9.730221 11.798306 1.159990 9.243872 32 H 3.327940 4.961095 5.978710 10.940098 2.140779 33 H 2.963445 2.720341 4.198944 9.367641 2.164664 34 H 3.990551 3.305011 3.917096 10.997094 2.197729 35 H 2.808305 5.334501 7.110442 9.346998 2.829891 36 H 4.068554 5.512312 6.830487 11.091495 2.771283 37 H 3.275033 6.411623 7.883646 10.194410 3.500352 38 H 3.769278 1.992705 4.082576 9.652324 1.934924 39 H 5.246854 3.540244 4.826704 11.463722 2.713362 40 H 7.577846 5.922294 5.387359 15.027103 4.725780 41 H 7.554696 5.218437 5.569630 13.929738 4.711382 42 H 6.374817 3.227741 2.152807 12.896490 3.924942 43 H 3.356706 7.350371 8.732241 7.730814 5.807794 44 H 7.161864 2.101101 2.150378 12.001117 4.923961 45 H 4.091004 8.430744 10.130960 5.633760 7.125984 46 H 2.472328 5.646504 7.817360 5.650042 4.743992 47 H 5.836488 9.801781 11.668855 3.492021 8.899850 48 H 4.856294 7.559756 9.748121 3.492520 7.153822 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900492 3.870882 2.495283 0.000000 16 C 3.167043 3.088359 1.393887 3.838199 4.492068 17 C 3.566963 3.638550 1.394847 3.628183 4.912573 18 C 3.672774 4.411377 5.890097 4.293255 2.217667 19 C 4.447828 4.387817 2.448940 4.861237 5.831794 20 C 4.744539 4.798092 2.438510 4.689350 6.168516 21 C 4.829738 2.528403 3.456368 6.032845 5.413941 22 C 3.915464 4.550939 6.181930 4.770542 2.436321 23 C 5.075482 5.073376 2.792502 5.193763 6.529325 24 C 4.940980 5.523146 7.020983 5.352678 3.585935 25 C 5.612394 3.475132 4.082724 6.531258 6.171733 26 C 6.160038 6.702669 8.326466 6.588464 4.722508 27 C 5.225781 5.709768 7.008743 5.442059 4.126387 28 C 7.353891 7.816256 9.424184 7.674006 5.972475 29 C 6.587162 6.980106 8.277206 6.709932 5.511083 30 C 7.538242 7.937847 9.403597 7.727619 6.302779 31 C 8.918949 9.261461 10.705322 9.041618 7.719888 32 H 1.093373 2.820521 2.635032 2.149406 2.110281 33 H 2.842354 1.091646 3.462439 4.184081 2.624483 34 H 2.746387 1.088997 2.863278 4.224671 3.072193 35 H 2.167523 4.191358 3.541628 1.090540 2.755536 36 H 2.171109 4.245545 2.704471 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424207 2.713722 3.780620 3.754816 39 H 3.754482 3.880299 2.130390 3.633524 4.938755 40 H 5.160769 5.067977 3.424295 5.641871 6.474509 41 H 5.625574 5.706116 3.422494 5.392041 7.024180 42 H 4.987895 2.864176 3.752734 6.272060 5.568974 43 H 4.950324 5.421561 7.181493 5.813798 3.495962 44 H 6.467541 4.458241 4.880708 7.254565 7.021159 45 H 6.338578 6.920441 8.607295 6.861678 4.845986 46 H 4.582740 5.062556 6.147616 4.727542 3.726324 47 H 8.289239 8.742016 10.415482 8.629894 6.866073 48 H 7.054313 7.379599 8.512983 7.064473 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630501 6.796654 0.000000 19 C 1.383863 2.783039 7.992243 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512027 4.146726 6.838819 4.231512 4.779818 22 C 6.655488 7.280577 1.367523 8.010898 8.550741 23 C 2.364915 2.384082 8.635229 1.385969 1.384973 24 C 7.900463 7.769710 1.475712 9.253987 9.142552 25 C 4.684226 4.172519 7.311520 5.295715 4.835361 26 C 9.124043 9.134246 2.510026 10.489322 10.501494 27 C 8.073585 7.529092 2.484006 9.380064 8.907224 28 C 10.313302 10.122981 3.780484 11.671277 11.503096 29 C 9.392354 8.694613 3.763632 10.680614 10.061095 30 C 10.434858 9.928075 4.269693 11.759589 11.305317 31 C 11.782583 11.147446 5.704861 13.092298 12.514226 32 H 2.751664 3.850954 4.310081 3.981710 4.821171 33 H 4.138222 4.472344 3.619476 5.461279 5.724318 34 H 2.923703 4.160184 4.698465 4.202706 5.157785 35 H 4.564597 3.834066 4.109978 5.586487 4.990247 36 H 3.376028 3.006309 5.356500 4.162970 3.855171 37 H 4.557562 4.631634 4.321691 5.525993 5.585404 38 H 3.997475 2.872518 4.912970 5.045499 4.186862 39 H 3.350781 1.082977 6.587295 3.865981 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413236 4.633317 7.090292 4.059817 5.146804 43 H 7.572765 8.317647 2.212349 8.917911 9.574971 44 H 5.568702 4.711560 8.037487 6.063713 5.265601 45 H 9.261989 9.535341 2.740331 10.627874 10.875429 46 H 7.296599 6.558266 2.673215 8.560917 7.928043 47 H 11.252683 11.157999 4.654811 12.618311 12.535830 48 H 9.717670 8.765319 4.630805 10.952085 10.099490 21 22 23 24 25 21 C 0.000000 22 C 6.887657 0.000000 23 C 4.793443 8.844208 0.000000 24 C 7.842700 2.537909 9.783347 0.000000 25 C 2.091263 7.715974 5.337627 8.015528 0.000000 26 C 8.968364 3.031607 11.090591 1.400527 9.218748 27 C 7.911536 3.763483 9.721499 1.400276 7.722549 28 C 9.998767 4.411699 12.189115 2.421695 10.037689 29 C 9.059275 4.946479 10.951836 2.422008 8.677736 30 C 10.040670 5.207963 12.127605 2.794166 9.793323 31 C 11.272640 6.619176 13.399296 4.229356 10.873868 32 H 4.832711 4.221128 4.846496 5.693969 5.970460 33 H 3.238993 3.841473 6.110580 4.617098 3.884516 34 H 2.644549 4.518954 5.146541 5.956975 4.136227 35 H 6.343371 4.880555 5.735448 4.918462 6.513515 36 H 6.019920 5.791786 4.337648 6.413279 6.495700 37 H 6.910559 4.657059 5.955721 5.393448 7.551913 38 H 3.704735 5.656191 5.087464 5.588540 3.184603 39 H 4.596119 7.261508 3.369174 7.389675 4.183239 40 H 4.721936 8.516115 2.161383 9.973627 6.026197 41 H 5.584323 9.420552 2.144243 9.811919 5.309283 42 H 1.080325 6.935356 4.875527 8.213300 3.150623 43 H 7.626662 1.079884 9.814451 2.942687 8.520545 44 H 3.135518 8.553101 5.900939 8.605640 1.080409 45 H 9.184083 2.744608 11.344266 2.162193 9.659237 46 H 7.221757 4.025472 8.807194 2.146568 6.913630 47 H 10.898918 5.074872 13.184651 3.404355 11.000237 48 H 9.326640 5.884772 11.093077 3.404981 8.707153 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149265 8.073750 7.527732 8.391016 33 H 5.757256 4.827894 6.831841 6.066459 6.965102 34 H 7.023145 6.362192 8.230381 7.672260 8.517011 35 H 6.212287 4.762101 7.163626 5.942662 7.048656 36 H 7.669790 6.422908 8.738822 7.661574 8.736418 37 H 6.492535 5.654585 7.606961 6.901213 7.786380 38 H 6.948017 5.177585 7.789637 6.253893 7.489187 39 H 8.782712 6.971050 9.663695 8.043908 9.336448 40 H 11.150950 10.207271 12.381636 11.535078 12.558642 41 H 11.193661 9.449162 12.122508 10.524414 11.819328 42 H 9.270634 8.448155 10.383232 9.653514 10.557837 43 H 2.929506 4.299337 4.257942 5.300045 5.282925 44 H 9.812608 8.162124 10.524265 8.998201 10.153029 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279473 3.311491 0.000000 34 H 9.881307 2.593539 1.778255 0.000000 35 H 8.298001 3.058455 4.283622 4.731035 0.000000 36 H 10.024110 2.492617 4.743880 4.530633 1.775885 37 H 9.105278 2.474388 4.898078 4.856640 1.774421 38 H 8.656178 4.034877 2.572565 3.479093 3.481422 39 H 10.486852 4.306823 4.508513 4.617306 3.519995 40 H 13.918063 4.511801 6.141405 4.678095 6.462046 41 H 12.964681 5.797146 6.571474 6.157610 5.546161 42 H 11.838051 4.756407 3.632109 2.540628 6.742251 43 H 6.622847 5.156466 4.671847 5.293202 5.938658 44 H 11.138395 6.907504 4.774779 5.187892 7.120394 45 H 4.583639 6.828262 6.011973 7.076057 6.644580 46 H 4.597385 5.589707 4.282884 5.827220 3.960486 47 H 2.675786 8.947618 7.746428 9.088413 8.163717 48 H 2.675810 8.059883 6.517205 8.175325 6.187955 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979990 4.815649 0.000000 39 H 3.152224 4.691220 2.393735 0.000000 40 H 4.970860 6.179637 6.022953 4.948343 0.000000 41 H 4.520061 6.286707 4.733837 2.493972 4.298048 42 H 6.245992 7.042915 4.522094 5.254177 4.318605 43 H 6.830375 5.623681 6.644674 8.319341 9.355849 44 H 7.183415 8.308058 3.708458 4.557863 6.825112 45 H 7.949732 6.655223 7.499992 9.294443 11.201738 46 H 5.631370 5.100088 4.219010 5.944178 9.440427 47 H 9.706771 8.492940 8.835909 10.724540 13.291413 48 H 7.931961 7.348903 6.309273 8.009164 11.863830 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.463756 7.606396 0.000000 44 H 5.539896 4.166541 9.360656 0.000000 45 H 11.637185 9.364449 2.295314 10.334823 0.000000 46 H 8.426017 7.827626 4.765943 7.323135 4.294904 47 H 13.175534 11.236782 4.714737 11.497064 2.454856 48 H 10.459974 10.014456 6.315976 8.904408 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833760 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9418583193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8997410199 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 2508 2075. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1490. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 814 242. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000483 -0.000003357 -0.000002255 2 9 0.000000361 -0.000002269 -0.000000371 3 9 -0.000000312 0.000001991 0.000000457 4 8 -0.000000261 0.000001516 0.000000634 5 7 0.000000189 -0.000000846 0.000003108 6 7 0.000000262 -0.000000209 -0.000001669 7 7 -0.000000127 0.000000457 0.000004108 8 7 0.000000269 -0.000000893 0.000005633 9 7 -0.000000015 0.000002038 -0.000000703 10 6 0.000000025 0.000000110 0.000000153 11 6 -0.000000016 -0.000000199 -0.000001762 12 6 0.000000346 -0.000001296 0.000001567 13 6 -0.000000112 0.000000607 0.000000200 14 6 -0.000000237 0.000001160 -0.000003144 15 6 -0.000000057 -0.000001502 -0.000001696 16 6 0.000000083 -0.000000568 0.000000014 17 6 -0.000000417 0.000002372 0.000000625 18 6 0.000000272 -0.000001509 -0.000001708 19 6 0.000000075 -0.000000162 0.000000113 20 6 -0.000000475 0.000002856 0.000000669 21 6 0.000000377 -0.000001435 0.000004106 22 6 0.000000550 -0.000003305 -0.000002319 23 6 -0.000000309 0.000001603 0.000000268 24 6 0.000000114 -0.000000820 -0.000001509 25 6 0.000000048 0.000000677 0.000005709 26 6 0.000000224 -0.000001697 -0.000002076 27 6 -0.000000118 0.000000871 -0.000000851 28 6 0.000000103 -0.000001085 -0.000001765 29 6 -0.000000318 0.000001590 -0.000000526 30 6 -0.000000161 0.000000607 -0.000001017 31 6 -0.000000593 0.000001214 -0.000000608 32 1 0.000000207 -0.000001399 -0.000002163 33 1 0.000000322 -0.000001457 0.000001653 34 1 0.000000443 -0.000002593 0.000001086 35 1 -0.000000437 0.000002155 -0.000002705 36 1 -0.000000374 0.000001734 -0.000003042 37 1 -0.000000214 0.000000694 -0.000004412 38 1 -0.000000307 0.000001862 0.000001866 39 1 -0.000000514 0.000003368 0.000000770 40 1 0.000000191 -0.000001156 -0.000000182 41 1 -0.000000700 0.000004185 0.000000948 42 1 0.000000580 -0.000002824 0.000003733 43 1 0.000000711 -0.000004355 -0.000002310 44 1 -0.000000154 0.000001606 0.000006540 45 1 0.000000484 -0.000003089 -0.000002586 46 1 -0.000000278 0.000001662 -0.000000445 47 1 0.000000284 -0.000001844 -0.000002143 48 1 -0.000000498 0.000002932 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006540 RMS 0.000001803 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 0.000000053 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= -1.09D-11 DEPred=-1.63D-11 R= 6.68D-01 Trust test= 6.68D-01 RLast= 9.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00299 0.00370 0.00501 0.00507 0.00570 Eigenvalues --- 0.00834 0.01016 0.01205 0.01509 0.01514 Eigenvalues --- 0.01725 0.01857 0.01925 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02214 0.02222 0.02231 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02481 Eigenvalues --- 0.02517 0.02622 0.02793 0.03691 0.03981 Eigenvalues --- 0.05022 0.05179 0.05317 0.05522 0.05622 Eigenvalues --- 0.05701 0.06007 0.06400 0.06540 0.06965 Eigenvalues --- 0.08197 0.08433 0.08443 0.09335 0.12304 Eigenvalues --- 0.14649 0.15151 0.15514 0.15903 0.15979 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16110 0.16183 0.16482 0.16741 Eigenvalues --- 0.17353 0.19614 0.21587 0.22109 0.22216 Eigenvalues --- 0.22878 0.23162 0.23281 0.24086 0.24096 Eigenvalues --- 0.24649 0.24865 0.24941 0.25023 0.25118 Eigenvalues --- 0.25684 0.25888 0.26406 0.27012 0.28018 Eigenvalues --- 0.28793 0.29573 0.30119 0.31628 0.31923 Eigenvalues --- 0.32724 0.33306 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34714 0.34886 0.35033 0.35249 Eigenvalues --- 0.35492 0.35497 0.35580 0.35618 0.35674 Eigenvalues --- 0.35760 0.35808 0.36067 0.36078 0.36598 Eigenvalues --- 0.37165 0.40725 0.41773 0.42350 0.42701 Eigenvalues --- 0.43002 0.43758 0.44347 0.46094 0.46662 Eigenvalues --- 0.46775 0.47001 0.47647 0.47886 0.48030 Eigenvalues --- 0.48435 0.49327 0.50079 0.50643 0.52277 Eigenvalues --- 0.52599 0.53745 0.55726 0.56581 0.61417 Eigenvalues --- 0.63954 0.67740 1.33712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-3.62895177D-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= 2.98670431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002799 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63406 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.211553D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701441 2.596209 2 9 0 -3.549692 -0.999414 1.766639 3 9 0 -6.991877 -0.956882 -1.398860 4 8 0 -0.814834 0.236321 -1.265773 5 7 0 -2.119046 2.019097 0.700573 6 7 0 1.555734 -1.052735 0.249913 7 7 0 -1.848853 2.725703 -0.421727 8 7 0 -3.658628 3.572121 0.623458 9 7 0 8.633001 0.990647 -1.670354 10 6 0 -1.514116 -0.222438 -0.134672 11 6 0 -0.878729 -1.580940 0.288764 12 6 0 -1.367039 0.817489 1.003884 13 6 0 -2.998752 -0.433057 -0.467698 14 6 0 -0.818899 -2.561916 -0.886634 15 6 0 0.489460 -1.408494 0.897813 16 6 0 -3.943045 -0.805901 0.487403 17 6 0 -3.470903 -0.247744 -1.767056 18 6 0 2.658962 -0.984296 1.074908 19 6 0 -5.286149 -0.988200 0.208270 20 6 0 -4.810069 -0.420047 -2.100270 21 6 0 -3.203619 2.529750 1.300457 22 6 0 2.417500 -1.300435 2.383292 23 6 0 -5.695415 -0.787370 -1.100577 24 6 0 3.953999 -0.573949 0.498520 25 6 0 -2.799187 3.644532 -0.422064 26 6 0 5.152194 -0.726488 1.207419 27 6 0 3.990392 -0.016969 -0.785700 28 6 0 6.357600 -0.323716 0.655658 29 6 0 5.190406 0.387304 -1.349021 30 6 0 6.379632 0.236309 -0.627156 31 6 0 7.625814 0.653208 -1.204216 32 1 0 -1.530261 -1.997719 1.061593 33 1 0 -0.312868 1.081550 1.107258 34 1 0 -1.734979 0.429381 1.952518 35 1 0 -0.160210 -2.178895 -1.666828 36 1 0 -1.815025 -2.714674 -1.308645 37 1 0 -0.436374 -3.527147 -0.546775 38 1 0 -1.012606 1.183149 -1.366234 39 1 0 -2.758067 0.032895 -2.532528 40 1 0 -5.983066 -1.274480 0.985462 41 1 0 -5.163981 -0.273759 -3.113425 42 1 0 -3.612936 2.120643 2.212704 43 1 0 3.102402 -1.307243 3.218165 44 1 0 -2.866856 4.390491 -1.200684 45 1 0 5.152727 -1.174145 2.194955 46 1 0 3.064089 0.097111 -1.336008 47 1 0 7.280625 -0.446611 1.210545 48 1 0 5.210049 0.820217 -2.342701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755258 4.676626 0.000000 4 O 4.599966 4.266382 6.292640 0.000000 5 N 5.073714 3.506374 6.083465 2.957325 0.000000 6 N 2.560116 5.326226 8.705705 3.094925 4.810743 7 N 5.960689 4.643092 6.400541 2.824647 1.353460 8 N 7.159179 4.713562 5.975968 4.773251 2.188183 9 N 9.348064 12.813715 15.748124 9.486531 11.058278 10 C 3.851085 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107464 6.372449 2.392301 3.829914 12 C 3.663056 2.940562 6.368703 2.407079 1.449612 13 C 5.014760 2.369928 4.133582 2.419605 2.855136 14 C 3.920882 4.115642 6.398763 2.823808 5.019490 15 C 1.745062 4.151742 7.838946 3.014582 4.311796 16 C 5.234197 1.352264 3.588337 3.734376 3.369425 17 C 6.251245 3.613616 3.610499 2.745962 3.613209 18 C 2.534357 6.247089 9.962880 4.363021 5.655958 19 C 6.542502 2.333222 2.343790 4.864660 4.395082 20 C 7.399936 4.108187 2.353817 4.133898 4.586475 21 C 5.942792 3.576604 5.813244 4.189469 1.340495 22 C 1.715573 6.006518 10.146875 5.111289 5.867800 23 C 7.497607 3.587481 1.341089 4.989520 4.889869 24 C 3.981632 7.621977 11.115705 5.148886 6.606556 25 C 7.097834 5.188440 6.301252 4.033039 2.089245 26 C 4.705683 8.724107 12.422730 6.530627 7.788841 27 C 4.968923 8.020755 11.039458 4.835785 6.609069 28 C 6.079666 9.992262 13.521482 7.446432 8.794562 29 C 6.287191 9.381879 12.256319 6.007715 7.764771 30 C 6.759469 10.288282 13.446802 7.222753 8.784572 31 C 8.190512 11.681142 14.707384 8.451160 10.022782 32 H 2.775304 2.360467 6.080001 3.304452 4.075759 33 H 3.334623 3.904130 7.419231 2.568590 2.075251 34 H 3.345911 2.317151 6.386582 3.352810 2.059628 35 H 4.387931 4.966736 6.945272 2.534294 5.202380 36 H 4.787612 3.925374 5.467885 3.116183 5.151502 37 H 3.827567 4.629694 7.092738 3.850180 5.928581 38 H 5.212958 4.584243 6.350786 0.972465 2.488917 39 H 6.458363 4.491678 4.493329 2.328563 3.847893 40 H 6.948921 2.570449 2.608363 5.836198 5.085220 41 H 8.352750 5.191101 2.597613 4.752797 5.392161 42 H 5.822805 3.152416 5.825100 4.845600 2.128041 43 H 2.452463 6.815574 11.105591 6.150855 6.683287 44 H 8.043916 6.190505 6.756439 4.633806 3.130097 45 H 4.439359 8.714705 12.667048 7.041153 8.081377 46 H 4.898131 7.387211 10.111246 3.882055 5.891229 47 H 6.780328 10.858665 14.518046 8.493232 9.731063 48 H 7.108233 9.845344 12.366726 6.148164 8.025862 6 7 8 9 10 6 N 0.000000 7 N 5.130196 0.000000 8 N 6.979857 2.254800 0.000000 9 N 7.612526 10.697605 12.767527 0.000000 10 C 3.203323 2.980936 4.424067 10.334113 0.000000 11 C 2.491409 4.471366 5.864631 10.046104 1.558378 12 C 3.550889 2.430184 3.603346 10.352891 1.548996 13 C 4.652129 3.361867 4.203274 11.780110 1.536037 14 C 3.034509 5.407019 6.926099 10.127849 2.553807 15 C 1.297412 4.929552 6.487560 8.869533 2.546973 16 C 5.509437 4.205281 4.389360 12.885668 2.574316 17 C 5.475697 3.644495 4.510119 12.167475 2.548398 18 C 1.379280 6.026973 7.802351 6.864838 4.411133 19 C 6.842314 5.099508 4.859809 14.184069 3.864225 20 C 6.815212 4.634874 4.968090 13.523721 3.842647 21 C 6.048908 2.199934 1.323592 12.300413 3.533915 22 C 2.314152 6.502283 7.984870 7.766181 4.791641 23 C 7.380610 5.253434 5.111357 14.449551 4.328439 24 C 2.458194 6.738519 8.669348 5.389345 5.515866 25 C 6.440591 1.321886 1.355359 11.802384 4.085028 26 C 3.736011 7.974107 9.820877 4.831785 6.818721 27 C 2.841279 6.461540 8.565909 4.832362 5.546680 28 C 4.873809 8.820747 10.747251 3.509321 7.911940 29 C 4.223878 7.475236 9.609326 3.509806 6.840837 30 C 5.069603 8.599258 10.651682 2.595181 7.922389 31 C 6.470750 9.730202 11.798265 1.159990 9.243862 32 H 3.327940 4.961094 5.978714 10.940099 2.140779 33 H 2.963425 2.720346 4.198942 9.367602 2.164664 34 H 3.990530 3.305011 3.917095 10.997056 2.197729 35 H 2.808309 5.334498 7.110452 9.347009 2.829892 36 H 4.068558 5.512302 6.830497 11.091505 2.771282 37 H 3.275045 6.411619 7.883652 10.194433 3.500351 38 H 3.769281 1.992706 4.082585 9.652320 1.934924 39 H 5.246852 3.540249 4.826736 11.463729 2.713360 40 H 7.577843 5.922277 5.387356 15.027095 4.725781 41 H 7.554695 5.218437 5.569666 13.929748 4.711382 42 H 6.374796 3.227741 2.152807 12.896434 3.924951 43 H 3.356705 7.350401 8.732252 7.730811 5.807801 44 H 7.161861 2.101101 2.150378 12.001094 4.923962 45 H 4.091001 8.430774 10.130973 5.633760 7.125988 46 H 2.472332 5.646450 7.817297 5.650042 4.743973 47 H 5.836486 9.801798 11.668852 3.492021 8.899850 48 H 4.856297 7.559703 9.748051 3.492520 7.153805 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910869 3.075598 0.000000 15 C 1.507521 2.900490 3.870881 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838210 4.492066 17 C 3.566956 3.638554 1.394847 3.628176 4.912570 18 C 3.672774 4.411367 5.890096 4.293256 2.217667 19 C 4.447828 4.387817 2.448940 4.861247 5.831791 20 C 4.744533 4.798096 2.438510 4.689345 6.168512 21 C 4.829743 2.528403 3.456381 6.032854 5.413938 22 C 3.915464 4.550945 6.181931 4.770537 2.436321 23 C 5.075479 5.073379 2.792502 5.193765 6.529322 24 C 4.940980 5.523127 7.020981 5.352683 3.585935 25 C 5.612396 3.475133 4.082724 6.531260 6.171738 26 C 6.160036 6.702663 8.326466 6.588459 4.722507 27 C 5.225784 5.709729 7.008736 5.442079 4.126388 28 C 7.353889 7.816243 9.424182 7.674004 5.972474 29 C 6.587164 6.980066 8.277200 6.709952 5.511084 30 C 7.538242 7.937819 9.403592 7.727628 6.302779 31 C 8.918949 9.261431 10.705317 9.041628 7.719889 32 H 1.093373 2.820526 2.635026 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184079 2.624484 34 H 2.746386 1.088997 2.863279 4.224672 3.072185 35 H 2.167523 4.191355 3.541635 1.090540 2.755535 36 H 2.171110 4.245546 2.704473 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224458 2.424210 2.713718 3.780614 3.754827 39 H 3.754472 3.880304 2.130390 3.633508 4.938752 40 H 5.160772 5.067976 3.424295 5.641884 6.474507 41 H 5.625566 5.706122 3.422494 5.392031 7.024176 42 H 4.987900 2.864176 3.752754 6.272072 5.568968 43 H 4.950324 5.421571 7.181495 5.813792 3.495962 44 H 6.467542 4.458242 4.880705 7.254565 7.021167 45 H 6.338573 6.920448 8.607296 6.861663 4.845983 46 H 4.582745 5.062503 6.147607 4.727574 3.726327 47 H 8.289236 8.742010 10.415482 8.629887 6.866071 48 H 7.054316 7.379548 8.512975 7.064500 6.144269 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796655 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512033 4.146752 6.838805 4.231522 4.779846 22 C 6.655485 7.280579 1.367523 8.010894 8.550741 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900457 7.769711 1.475712 9.253982 9.142554 25 C 4.684217 4.172531 7.311523 5.295706 4.835372 26 C 9.124039 9.134248 2.510025 10.489318 10.501495 27 C 8.073576 7.529093 2.484006 9.380058 8.907227 28 C 10.313297 10.122983 3.780484 11.671272 11.503098 29 C 9.392344 8.694614 3.763632 10.680608 10.061099 30 C 10.434850 9.928077 4.269693 11.759584 11.305321 31 C 11.782575 11.147449 5.704860 13.092293 12.514231 32 H 2.751663 3.850942 4.310081 3.981706 4.821158 33 H 4.138221 4.472347 3.619467 5.461280 5.724321 34 H 2.923703 4.160188 4.698448 4.202707 5.157790 35 H 4.564610 3.834068 4.109978 5.586501 4.990251 36 H 3.376044 3.006296 5.356500 4.162985 3.855162 37 H 4.557570 4.631624 4.321695 5.525999 5.585394 38 H 3.997470 2.872514 4.912983 5.045492 4.186857 39 H 3.350781 1.082977 6.587297 3.865981 2.145394 40 H 2.151584 3.865424 8.647362 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413252 4.633348 7.090270 4.059841 5.146841 43 H 7.572762 8.317650 2.212348 8.917906 9.574971 44 H 5.568690 4.711568 8.037495 6.063700 5.265606 45 H 9.261987 9.535342 2.740330 10.627871 10.875428 46 H 7.296587 6.558265 2.673216 8.560910 7.928046 47 H 11.252679 11.158002 4.654811 12.618307 12.535832 48 H 9.717658 8.765320 4.630805 10.952078 10.099495 21 22 23 24 25 21 C 0.000000 22 C 6.887658 0.000000 23 C 4.793464 8.844205 0.000000 24 C 7.842675 2.537908 9.783346 0.000000 25 C 2.091263 7.715993 5.337628 8.015521 0.000000 26 C 8.968353 3.031608 11.090589 1.400527 9.218757 27 C 7.911487 3.763481 9.721498 1.400276 7.722513 28 C 9.998748 4.411699 12.189115 2.421695 10.037691 29 C 9.059221 4.946477 10.951836 2.422007 8.677695 30 C 10.040631 5.207962 12.127605 2.794165 9.793302 31 C 11.272596 6.619175 13.399296 4.229355 10.873841 32 H 4.832717 4.221127 4.846486 5.693969 5.970460 33 H 3.238990 3.841487 6.110582 4.617076 3.884518 34 H 2.644548 4.518951 5.146545 5.956950 4.136226 35 H 6.343379 4.880548 5.735458 4.918465 6.513519 36 H 6.019933 5.791782 4.337651 6.413282 6.495698 37 H 6.910565 4.657052 5.955719 5.393458 7.551914 38 H 3.704743 5.656214 5.087457 5.588548 3.184609 39 H 4.596147 7.261511 3.369174 7.389678 4.183260 40 H 4.721939 8.516109 2.161383 9.973621 6.026183 41 H 5.584356 9.420553 2.144243 9.811922 5.309300 42 H 1.080325 6.935346 4.875560 8.213267 3.150623 43 H 7.626666 1.079884 9.814448 2.942686 8.520569 44 H 3.135518 8.553125 5.900933 8.605639 1.080409 45 H 9.184089 2.744611 11.344264 2.162192 9.659264 46 H 7.221693 4.025470 8.807193 2.146568 6.913573 47 H 10.898907 5.074873 13.184651 3.404355 11.000248 48 H 9.326571 5.884769 11.093077 3.404982 8.707093 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803859 6.149266 8.073749 7.527734 8.391017 33 H 5.757250 4.827844 6.831827 6.066408 6.965068 34 H 7.023130 6.362150 8.230361 7.672216 8.516978 35 H 6.212279 4.762122 7.163622 5.942683 7.048664 36 H 7.669785 6.422924 8.738820 7.661591 8.736425 37 H 6.492532 5.654617 7.606963 6.901245 7.786398 38 H 6.948032 5.177576 7.789649 6.253881 7.489187 39 H 8.782715 6.971054 9.663700 8.043912 9.336453 40 H 11.150945 10.207263 12.381630 11.535069 12.558635 41 H 11.193664 9.449168 12.122513 10.524422 11.819336 42 H 9.270612 8.448101 10.383201 9.653454 10.557789 43 H 2.929508 4.299333 4.257943 5.300041 5.282923 44 H 9.812624 8.162093 10.524275 8.998166 10.153014 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279435 3.311499 0.000000 34 H 9.881271 2.593544 1.778255 0.000000 35 H 8.298011 3.058455 4.283615 4.731033 0.000000 36 H 10.024119 2.492618 4.743878 4.530638 1.775885 37 H 9.105298 2.474386 4.898077 4.856640 1.774421 38 H 8.656176 4.034877 2.572570 3.479096 3.481418 39 H 10.486857 4.306809 4.508516 4.617309 3.519988 40 H 13.918055 4.511800 6.141405 4.678096 6.462063 41 H 12.964690 5.797131 6.571478 6.157616 5.546162 42 H 11.837998 4.756416 3.632103 2.540626 6.742263 43 H 6.622844 5.156465 4.671866 5.293202 5.938651 44 H 11.138376 6.907504 4.774782 5.187891 7.120397 45 H 4.583639 6.828259 6.011986 7.076056 6.644561 46 H 4.597385 5.589710 4.282815 5.827166 3.960524 47 H 2.675785 8.947616 7.746423 9.088399 8.163707 48 H 2.675810 8.059886 6.517141 8.175273 6.187985 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979977 4.815645 0.000000 39 H 3.152198 4.691202 2.393733 0.000000 40 H 4.970880 6.179648 6.022946 4.948343 0.000000 41 H 4.520044 6.286692 4.733832 2.493972 4.298048 42 H 6.246012 7.042925 4.522102 5.254209 4.318622 43 H 6.830371 5.623671 6.644701 8.319347 9.355842 44 H 7.183410 8.308058 3.708463 4.557882 6.825093 45 H 7.949718 6.655204 7.500016 9.294445 11.201733 46 H 5.631397 5.100134 4.218985 5.944181 9.440418 47 H 9.706764 8.492935 8.835925 10.724544 13.291408 48 H 7.931986 7.348947 6.309250 8.009169 11.863821 41 42 43 44 45 41 H 0.000000 42 H 6.042065 0.000000 43 H 10.463757 7.606387 0.000000 44 H 5.539909 4.166540 9.360686 0.000000 45 H 11.637184 9.364443 2.295322 10.334856 0.000000 46 H 8.426024 7.827560 4.765938 7.323083 4.294904 47 H 13.175538 11.236760 4.714739 11.497084 2.454856 48 H 10.459986 10.014384 6.315971 8.904351 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833755 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9419023620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8997850813 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3169 2865. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3121 594. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000607 -0.000003535 -0.000002321 2 9 0.000000396 -0.000002246 -0.000000385 3 9 -0.000000353 0.000002004 0.000000455 4 8 -0.000000281 0.000001744 0.000000599 5 7 0.000000230 -0.000000940 0.000003325 6 7 -0.000000124 -0.000000552 -0.000001598 7 7 0.000000109 0.000000665 0.000004131 8 7 0.000000252 -0.000000672 0.000005670 9 7 -0.000000564 0.000001843 -0.000000451 10 6 -0.000000063 0.000000244 0.000000207 11 6 0.000000059 -0.000000498 -0.000001765 12 6 0.000000223 -0.000001351 0.000001466 13 6 -0.000000111 0.000000703 0.000000257 14 6 -0.000000280 0.000001154 -0.000003012 15 6 0.000000321 -0.000001028 -0.000001941 16 6 0.000000112 -0.000000557 -0.000000086 17 6 -0.000000396 0.000002395 0.000000550 18 6 0.000000193 -0.000001532 -0.000001826 19 6 -0.000000017 -0.000000162 -0.000000045 20 6 -0.000000480 0.000002860 0.000000662 21 6 0.000000358 -0.000001761 0.000004212 22 6 0.000000495 -0.000003172 -0.000002011 23 6 -0.000000230 0.000001539 0.000000476 24 6 0.000000111 -0.000000787 -0.000001555 25 6 -0.000000041 0.000000511 0.000005430 26 6 0.000000291 -0.000001800 -0.000001968 27 6 -0.000000214 0.000000898 -0.000000796 28 6 0.000000172 -0.000001062 -0.000001751 29 6 -0.000000265 0.000001597 -0.000000578 30 6 -0.000000107 0.000000618 -0.000001035 31 6 -0.000000014 0.000001425 -0.000000871 32 1 0.000000185 -0.000001387 -0.000002157 33 1 0.000000271 -0.000001492 0.000001581 34 1 0.000000476 -0.000002516 0.000001060 35 1 -0.000000432 0.000002162 -0.000002706 36 1 -0.000000355 0.000001737 -0.000003028 37 1 -0.000000214 0.000000698 -0.000004420 38 1 -0.000000249 0.000001743 0.000001926 39 1 -0.000000610 0.000003372 0.000000805 40 1 0.000000207 -0.000001168 -0.000000198 41 1 -0.000000718 0.000004211 0.000000925 42 1 0.000000560 -0.000002852 0.000003719 43 1 0.000000702 -0.000004336 -0.000002306 44 1 -0.000000137 0.000001632 0.000006542 45 1 0.000000471 -0.000003033 -0.000002606 46 1 -0.000000306 0.000001615 -0.000000463 47 1 0.000000266 -0.000001805 -0.000002118 48 1 -0.000000505 0.000002872 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006542 RMS 0.000001801 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 0.000000041 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= -1.82D-12 DEPred=-1.21D-11 R= 1.50D-01 Trust test= 1.50D-01 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00299 0.00370 0.00501 0.00507 0.00570 Eigenvalues --- 0.00834 0.01016 0.01205 0.01509 0.01514 Eigenvalues --- 0.01725 0.01857 0.01925 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02214 0.02222 0.02231 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02481 Eigenvalues --- 0.02517 0.02622 0.02793 0.03691 0.03981 Eigenvalues --- 0.05022 0.05179 0.05317 0.05522 0.05622 Eigenvalues --- 0.05701 0.06007 0.06400 0.06540 0.06965 Eigenvalues --- 0.08197 0.08433 0.08443 0.09335 0.12304 Eigenvalues --- 0.14649 0.15151 0.15514 0.15903 0.15979 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16110 0.16183 0.16482 0.16741 Eigenvalues --- 0.17353 0.19614 0.21587 0.22109 0.22216 Eigenvalues --- 0.22878 0.23162 0.23281 0.24086 0.24096 Eigenvalues --- 0.24649 0.24865 0.24941 0.25023 0.25118 Eigenvalues --- 0.25684 0.25888 0.26406 0.27012 0.28018 Eigenvalues --- 0.28793 0.29573 0.30119 0.31628 0.31923 Eigenvalues --- 0.32724 0.33306 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34714 0.34886 0.35033 0.35249 Eigenvalues --- 0.35492 0.35497 0.35580 0.35618 0.35674 Eigenvalues --- 0.35760 0.35808 0.36067 0.36078 0.36598 Eigenvalues --- 0.37165 0.40725 0.41773 0.42350 0.42701 Eigenvalues --- 0.43002 0.43758 0.44347 0.46094 0.46662 Eigenvalues --- 0.46775 0.47001 0.47647 0.47886 0.48030 Eigenvalues --- 0.48435 0.49327 0.50079 0.50643 0.52277 Eigenvalues --- 0.52599 0.53745 0.55726 0.56581 0.61417 Eigenvalues --- 0.63954 0.67740 1.33712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-2.94323080D-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= 2.98670420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002739 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 -0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92110 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96069 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13064 D102 0.02405 -0.00000 0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11917 -0.00000 0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00623 -0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 -0.00000 -0.00000 3.13695 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 3.12347 -0.00000 0.00000 0.00000 0.00000 3.12347 D112 -0.01142 0.00000 0.00000 0.00000 0.00000 -0.01142 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 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 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 0.000027 0.000004 NO Predicted change in Energy=-1.091820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763097 -1.701413 2.596215 2 9 0 -3.549697 -0.999444 1.766628 3 9 0 -6.991871 -0.956882 -1.398883 4 8 0 -0.814830 0.236338 -1.265756 5 7 0 -2.119059 2.019094 0.700593 6 7 0 1.555738 -1.052736 0.249913 7 7 0 -1.848853 2.725713 -0.421696 8 7 0 -3.658652 3.572107 0.623467 9 7 0 8.633010 0.990608 -1.670378 10 6 0 -1.514118 -0.222432 -0.134663 11 6 0 -0.878726 -1.580935 0.288767 12 6 0 -1.367052 0.817486 1.003902 13 6 0 -2.998750 -0.433054 -0.467700 14 6 0 -0.818894 -2.561906 -0.886635 15 6 0 0.489463 -1.408485 0.897815 16 6 0 -3.943046 -0.805915 0.487393 17 6 0 -3.470898 -0.247724 -1.767056 18 6 0 2.658966 -0.984286 1.074908 19 6 0 -5.286148 -0.988217 0.208252 20 6 0 -4.810062 -0.420028 -2.100277 21 6 0 -3.203648 2.529733 1.300463 22 6 0 2.417500 -1.300407 2.383296 23 6 0 -5.695410 -0.787370 -1.100593 24 6 0 3.954003 -0.573948 0.498516 25 6 0 -2.799195 3.644534 -0.422041 26 6 0 5.152195 -0.726457 1.207427 27 6 0 3.990401 -0.017008 -0.785721 28 6 0 6.357602 -0.323695 0.655662 29 6 0 5.190417 0.387254 -1.349047 30 6 0 6.379639 0.236289 -0.627170 31 6 0 7.625822 0.653178 -1.204235 32 1 0 -1.530256 -1.997718 1.061596 33 1 0 -0.312882 1.081550 1.107284 34 1 0 -1.734998 0.429372 1.952530 35 1 0 -0.160209 -2.178879 -1.666829 36 1 0 -1.815020 -2.714668 -1.308643 37 1 0 -0.436363 -3.527136 -0.546779 38 1 0 -1.012600 1.183167 -1.366209 39 1 0 -2.758061 0.032929 -2.532521 40 1 0 -5.983067 -1.274511 0.985437 41 1 0 -5.163971 -0.273725 -3.113431 42 1 0 -3.612976 2.120614 2.212699 43 1 0 3.102402 -1.307206 3.218170 44 1 0 -2.866857 4.390500 -1.200654 45 1 0 5.152725 -1.174082 2.194979 46 1 0 3.064101 0.097048 -1.336039 47 1 0 7.280624 -0.446565 1.210559 48 1 0 5.210064 0.820135 -2.342741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755264 4.676626 0.000000 4 O 4.599951 4.266382 6.292641 0.000000 5 N 5.073695 3.506385 6.083463 2.957323 0.000000 6 N 2.560116 5.326231 8.705707 3.094924 4.810757 7 N 5.960664 4.643106 6.400549 2.824647 1.353460 8 N 7.159163 4.713573 5.975950 4.773243 2.188183 9 N 9.348065 12.813730 15.748121 9.486534 11.058313 10 C 3.851075 2.891754 5.669519 1.406714 2.467397 11 C 2.834504 3.107458 6.372452 2.392301 3.829914 12 C 3.663038 2.940566 6.368700 2.407079 1.449611 13 C 5.014758 2.369928 4.133583 2.419605 2.855135 14 C 3.920891 4.115626 6.398761 2.823813 5.019490 15 C 1.745063 4.151743 7.838949 3.014575 4.311796 16 C 5.234198 1.352264 3.588337 3.734376 3.369430 17 C 6.251244 3.613616 3.610499 2.745963 3.613201 18 C 2.534357 6.247096 9.962883 4.363013 5.655964 19 C 6.542506 2.333222 2.343790 4.864661 4.395085 20 C 7.399939 4.108187 2.353817 4.133899 4.586468 21 C 5.942779 3.576612 5.813225 4.189462 1.340495 22 C 1.715573 6.006522 10.146879 5.111275 5.867790 23 C 7.497612 3.587480 1.341089 4.989521 4.889867 24 C 3.981633 7.621987 11.115706 5.148883 6.606572 25 C 7.097812 5.188454 6.301251 4.033033 2.089245 26 C 4.705682 8.724113 12.422732 6.530620 7.788843 27 C 4.968924 8.020771 11.039458 4.835790 6.609111 28 C 6.079666 9.992270 13.521483 7.446427 8.794571 29 C 6.287192 9.381896 12.256318 6.007721 7.764816 30 C 6.759470 10.288295 13.446801 7.222754 8.784601 31 C 8.190513 11.681157 14.707383 8.451162 10.022814 32 H 2.775306 2.360458 6.080010 3.304453 4.075757 33 H 3.334596 3.904132 7.419229 2.568590 2.075250 34 H 3.345900 2.317156 6.386578 3.352811 2.059628 35 H 4.387939 4.966722 6.945262 2.534297 5.202380 36 H 4.787618 3.925352 5.467882 3.116193 5.151502 37 H 3.827582 4.629680 7.092741 3.850182 5.928581 38 H 5.212935 4.584247 6.350791 0.972465 2.488914 39 H 6.458361 4.491678 4.493329 2.328565 3.847883 40 H 6.948926 2.570449 2.608363 5.836198 5.085226 41 H 8.352753 5.191101 2.597613 4.752799 5.392151 42 H 5.822799 3.152419 5.825069 4.845592 2.128041 43 H 2.452463 6.815579 11.105595 6.150840 6.683272 44 H 8.043891 6.190520 6.756444 4.633802 3.130097 45 H 4.439358 8.714708 12.667052 7.041142 8.081362 46 H 4.898132 7.387230 10.111246 3.882068 5.891289 47 H 6.780327 10.858671 14.518047 8.493225 9.731063 48 H 7.108235 9.845364 12.366724 6.148175 8.025922 6 7 8 9 10 6 N 0.000000 7 N 5.130202 0.000000 8 N 6.979870 2.254800 0.000000 9 N 7.612526 10.697628 12.767570 0.000000 10 C 3.203329 2.980939 4.424062 10.334123 0.000000 11 C 2.491409 4.471367 5.864628 10.046104 1.558379 12 C 3.550906 2.430183 3.603345 10.352922 1.548996 13 C 4.652133 3.361874 4.203265 11.780115 1.536037 14 C 3.034503 5.407023 6.926092 10.127838 2.553808 15 C 1.297411 4.929546 6.487559 8.869533 2.546972 16 C 5.509441 4.205293 4.389359 12.885677 2.574315 17 C 5.475699 3.644496 4.510096 12.167473 2.548399 18 C 1.379280 6.026968 7.802359 6.864838 4.411134 19 C 6.842318 5.099521 4.859805 14.184075 3.864225 20 C 6.815213 4.634877 4.968065 13.523717 3.842647 21 C 6.048924 2.199934 1.323593 12.300458 3.533909 22 C 2.314152 6.502261 7.984863 7.766182 4.791635 23 C 7.380613 5.253442 5.111341 14.449550 4.328439 24 C 2.458194 6.738523 8.669366 5.389345 5.515870 25 C 6.440598 1.321886 1.355359 11.802415 4.085026 26 C 3.736013 7.974095 9.820881 4.831786 6.818722 27 C 2.841277 6.461573 8.565955 4.832362 5.546693 28 C 4.873811 8.820743 10.747263 3.509321 7.911943 29 C 4.223877 7.475272 9.609378 3.509806 6.840850 30 C 5.069603 8.599275 10.651716 2.595181 7.922397 31 C 6.470750 9.730223 11.798305 1.159990 9.243872 32 H 3.327940 4.961095 5.978711 10.940099 2.140779 33 H 2.963445 2.720341 4.198944 9.367640 2.164664 34 H 3.990550 3.305011 3.917096 10.997092 2.197729 35 H 2.808304 5.334501 7.110443 9.346998 2.829891 36 H 4.068554 5.512310 6.830488 11.091495 2.771283 37 H 3.275033 6.411622 7.883647 10.194411 3.500352 38 H 3.769280 1.992705 4.082577 9.652326 1.934924 39 H 5.246854 3.540244 4.826708 11.463723 2.713361 40 H 7.577847 5.922292 5.387358 15.027103 4.725780 41 H 7.554696 5.218436 5.569634 13.929739 4.711382 42 H 6.374816 3.227741 2.152807 12.896487 3.924943 43 H 3.356706 7.350373 8.732241 7.730814 5.807794 44 H 7.161865 2.101101 2.150378 12.001119 4.923961 45 H 4.091004 8.430746 10.130959 5.633760 7.125984 46 H 2.472328 5.646505 7.817360 5.650042 4.743992 47 H 5.836488 9.801783 11.668855 3.492021 8.899850 48 H 4.856294 7.559758 9.748121 3.492520 7.153822 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528221 0.000000 14 C 1.532140 3.910869 3.075596 0.000000 15 C 1.507521 2.900492 3.870882 2.495283 0.000000 16 C 3.167044 3.088359 1.393887 3.838200 4.492068 17 C 3.566962 3.638550 1.394847 3.628182 4.912572 18 C 3.672774 4.411376 5.890097 4.293255 2.217667 19 C 4.447828 4.387817 2.448940 4.861238 5.831793 20 C 4.744539 4.798092 2.438510 4.689350 6.168515 21 C 4.829739 2.528403 3.456369 6.032846 5.413940 22 C 3.915464 4.550938 6.181929 4.770542 2.436321 23 C 5.075482 5.073376 2.792502 5.193763 6.529325 24 C 4.940980 5.523145 7.020984 5.352678 3.585935 25 C 5.612395 3.475132 4.082723 6.531258 6.171733 26 C 6.160038 6.702668 8.326466 6.588464 4.722508 27 C 5.225781 5.709767 7.008743 5.442059 4.126387 28 C 7.353891 7.816255 9.424184 7.674005 5.972475 29 C 6.587162 6.980105 8.277207 6.709932 5.511083 30 C 7.538242 7.937846 9.403597 7.727619 6.302779 31 C 8.918948 9.261460 10.705322 9.041618 7.719889 32 H 1.093373 2.820521 2.635032 2.149406 2.110281 33 H 2.842354 1.091646 3.462440 4.184081 2.624483 34 H 2.746387 1.088997 2.863278 4.224671 3.072193 35 H 2.167523 4.191357 3.541628 1.090540 2.755536 36 H 2.171110 4.245545 2.704471 1.092564 3.447494 37 H 2.163682 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424207 2.713721 3.780619 3.754817 39 H 3.754481 3.880299 2.130390 3.633522 4.938755 40 H 5.160769 5.067976 3.424295 5.641872 6.474509 41 H 5.625573 5.706117 3.422494 5.392040 7.024179 42 H 4.987896 2.864176 3.752736 6.272061 5.568973 43 H 4.950324 5.421560 7.181492 5.813798 3.495962 44 H 6.467541 4.458241 4.880707 7.254565 7.021160 45 H 6.338578 6.920440 8.607295 6.861678 4.845986 46 H 4.582740 5.062556 6.147617 4.727542 3.726324 47 H 8.289239 8.742015 10.415482 8.629894 6.866073 48 H 7.054313 7.379598 8.512984 7.064473 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630501 6.796654 0.000000 19 C 1.383863 2.783039 7.992243 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512028 4.146729 6.838818 4.231514 4.779821 22 C 6.655488 7.280577 1.367523 8.010898 8.550741 23 C 2.364915 2.384082 8.635229 1.385969 1.384973 24 C 7.900463 7.769710 1.475712 9.253987 9.142553 25 C 4.684225 4.172520 7.311521 5.295714 4.835362 26 C 9.124043 9.134247 2.510026 10.489322 10.501494 27 C 8.073586 7.529093 2.484006 9.380064 8.907224 28 C 10.313302 10.122981 3.780484 11.671277 11.503096 29 C 9.392354 8.694614 3.763632 10.680615 10.061096 30 C 10.434858 9.928076 4.269693 11.759589 11.305318 31 C 11.782583 11.147447 5.704861 13.092298 12.514227 32 H 2.751664 3.850953 4.310081 3.981710 4.821170 33 H 4.138222 4.472344 3.619476 5.461279 5.724318 34 H 2.923703 4.160184 4.698464 4.202706 5.157786 35 H 4.564598 3.834066 4.109978 5.586489 4.990248 36 H 3.376030 3.006307 5.356500 4.162972 3.855170 37 H 4.557563 4.631633 4.321691 5.525994 5.585403 38 H 3.997474 2.872517 4.912972 5.045498 4.186862 39 H 3.350781 1.082977 6.587295 3.865981 2.145394 40 H 2.151584 3.865424 8.647367 1.082440 3.409944 41 H 3.839248 2.163307 8.901989 3.399854 1.083114 42 H 3.413239 4.633321 7.090290 4.059821 5.146809 43 H 7.572765 8.317647 2.212349 8.917911 9.574970 44 H 5.568700 4.711561 8.037489 6.063711 5.265601 45 H 9.261989 9.535341 2.740331 10.627874 10.875429 46 H 7.296599 6.558267 2.673215 8.560918 7.928044 47 H 11.252682 11.157999 4.654811 12.618311 12.535830 48 H 9.717670 8.765320 4.630805 10.952085 10.099491 21 22 23 24 25 21 C 0.000000 22 C 6.887656 0.000000 23 C 4.793446 8.844208 0.000000 24 C 7.842699 2.537909 9.783347 0.000000 25 C 2.091263 7.715975 5.337627 8.015529 0.000000 26 C 8.968363 3.031607 11.090591 1.400527 9.218749 27 C 7.911536 3.763483 9.721500 1.400276 7.722550 28 C 9.998766 4.411699 12.189116 2.421695 10.037690 29 C 9.059274 4.946479 10.951836 2.422008 8.677737 30 C 10.040669 5.207963 12.127606 2.794166 9.793324 31 C 11.272639 6.619176 13.399297 4.229356 10.873869 32 H 4.832712 4.221128 4.846495 5.693969 5.970460 33 H 3.238993 3.841474 6.110580 4.617097 3.884517 34 H 2.644549 4.518953 5.146542 5.956974 4.136226 35 H 6.343372 4.880555 5.735449 4.918462 6.513515 36 H 6.019922 5.791786 4.337648 6.413279 6.495699 37 H 6.910560 4.657059 5.955721 5.393448 7.551913 38 H 3.704736 5.656193 5.087463 5.588542 3.184604 39 H 4.596123 7.261507 3.369174 7.389675 4.183241 40 H 4.721936 8.516114 2.161383 9.973627 6.026195 41 H 5.584327 9.420552 2.144243 9.811919 5.309284 42 H 1.080325 6.935354 4.875531 8.213298 3.150623 43 H 7.626661 1.079884 9.814451 2.942687 8.520546 44 H 3.135518 8.553103 5.900938 8.605642 1.080409 45 H 9.184082 2.744608 11.344266 2.162193 9.659238 46 H 7.221757 4.025473 8.807195 2.146568 6.913631 47 H 10.898916 5.074872 13.184651 3.404355 11.000237 48 H 9.326639 5.884772 11.093078 3.404982 8.707155 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149264 8.073750 7.527732 8.391016 33 H 5.757255 4.827893 6.831840 6.066458 6.965101 34 H 7.023143 6.362191 8.230380 7.672259 8.517010 35 H 6.212287 4.762101 7.163626 5.942662 7.048655 36 H 7.669790 6.422907 8.738822 7.661574 8.736418 37 H 6.492535 5.654585 7.606961 6.901213 7.786380 38 H 6.948018 5.177587 7.789639 6.253895 7.489189 39 H 8.782712 6.971051 9.663696 8.043909 9.336449 40 H 11.150950 10.207271 12.381636 11.535078 12.558643 41 H 11.193662 9.449163 12.122509 10.524415 11.819329 42 H 9.270631 8.448154 10.383229 9.653513 10.557835 43 H 2.929506 4.299337 4.257942 5.300045 5.282925 44 H 9.812609 8.162126 10.524267 8.998204 10.153031 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279472 3.311492 0.000000 34 H 9.881306 2.593540 1.778255 0.000000 35 H 8.298001 3.058455 4.283621 4.731035 0.000000 36 H 10.024110 2.492617 4.743880 4.530634 1.775885 37 H 9.105278 2.474387 4.898078 4.856641 1.774421 38 H 8.656180 4.034877 2.572566 3.479094 3.481421 39 H 10.486853 4.306822 4.508513 4.617306 3.519994 40 H 13.918064 4.511801 6.141405 4.678095 6.462048 41 H 12.964682 5.797144 6.571474 6.157611 5.546161 42 H 11.838048 4.756408 3.632109 2.540628 6.742253 43 H 6.622847 5.156466 4.671848 5.293201 5.938658 44 H 11.138398 6.907504 4.774779 5.187891 7.120394 45 H 4.583639 6.828262 6.011973 7.076056 6.644580 46 H 4.597385 5.589707 4.282883 5.827219 3.960486 47 H 2.675786 8.947618 7.746427 9.088411 8.163716 48 H 2.675810 8.059883 6.517204 8.175324 6.187954 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979988 4.815648 0.000000 39 H 3.152221 4.691218 2.393735 0.000000 40 H 4.970862 6.179639 6.022952 4.948343 0.000000 41 H 4.520059 6.286705 4.733836 2.493972 4.298048 42 H 6.245994 7.042916 4.522095 5.254181 4.318608 43 H 6.830375 5.623681 6.644676 8.319341 9.355848 44 H 7.183414 8.308058 3.708459 4.557865 6.825109 45 H 7.949732 6.655223 7.499994 9.294443 11.201737 46 H 5.631370 5.100087 4.219012 5.944179 9.440428 47 H 9.706771 8.492940 8.835911 10.724540 13.291413 48 H 7.931960 7.348903 6.309275 8.009165 11.863831 41 42 43 44 45 41 H 0.000000 42 H 6.042029 0.000000 43 H 10.463755 7.606393 0.000000 44 H 5.539897 4.166540 9.360658 0.000000 45 H 11.637185 9.364446 2.295314 10.334824 0.000000 46 H 8.426018 7.827625 4.765943 7.323137 4.294904 47 H 13.175534 11.236779 4.714737 11.497066 2.454856 48 H 10.459976 10.014455 6.315976 8.904410 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833760 0.0627195 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9418320387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8997147422 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1629 979. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000508 -0.000003396 -0.000002252 2 9 0.000000365 -0.000002247 -0.000000402 3 9 -0.000000283 0.000001995 0.000000474 4 8 -0.000000237 0.000001517 0.000000610 5 7 0.000000259 -0.000000865 0.000003123 6 7 0.000000476 -0.000000135 -0.000001714 7 7 -0.000000146 0.000000540 0.000003918 8 7 0.000000400 -0.000000922 0.000005628 9 7 -0.000000100 0.000002024 -0.000000657 10 6 0.000000081 0.000000129 0.000000070 11 6 -0.000000007 -0.000000252 -0.000001797 12 6 0.000000341 -0.000001344 0.000001569 13 6 -0.000000062 0.000000644 0.000000230 14 6 -0.000000244 0.000001144 -0.000003128 15 6 -0.000000228 -0.000001528 -0.000001579 16 6 0.000000041 -0.000000611 0.000000196 17 6 -0.000000516 0.000002365 0.000000467 18 6 0.000000407 -0.000001501 -0.000001609 19 6 0.000000034 -0.000000141 0.000000070 20 6 -0.000000477 0.000002836 0.000000705 21 6 0.000000182 -0.000001282 0.000004160 22 6 0.000000544 -0.000003278 -0.000002473 23 6 -0.000000299 0.000001621 0.000000216 24 6 0.000000050 -0.000000831 -0.000001515 25 6 0.000000010 0.000000593 0.000005785 26 6 0.000000091 -0.000001734 -0.000002141 27 6 -0.000000127 0.000000842 -0.000000704 28 6 0.000000100 -0.000001194 -0.000001590 29 6 -0.000000517 0.000001642 -0.000000609 30 6 -0.000000268 0.000000577 -0.000000958 31 6 -0.000000243 0.000001324 -0.000000774 32 1 0.000000185 -0.000001395 -0.000002142 33 1 0.000000363 -0.000001450 0.000001641 34 1 0.000000423 -0.000002615 0.000001130 35 1 -0.000000424 0.000002168 -0.000002716 36 1 -0.000000385 0.000001739 -0.000003041 37 1 -0.000000214 0.000000695 -0.000004404 38 1 -0.000000326 0.000001862 0.000001902 39 1 -0.000000501 0.000003355 0.000000776 40 1 0.000000193 -0.000001145 -0.000000174 41 1 -0.000000685 0.000004172 0.000000969 42 1 0.000000601 -0.000002839 0.000003758 43 1 0.000000683 -0.000004365 -0.000002334 44 1 -0.000000148 0.000001583 0.000006545 45 1 0.000000507 -0.000003107 -0.000002622 46 1 -0.000000253 0.000001694 -0.000000446 47 1 0.000000324 -0.000001863 -0.000002158 48 1 -0.000000476 0.000002978 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006545 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 0.000000465 RMS 0.000000102 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= 4.09D-12 DEPred=-1.09D-11 R=-3.75D-01 Trust test=-3.75D-01 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00299 0.00370 0.00501 0.00507 0.00570 Eigenvalues --- 0.00834 0.01016 0.01205 0.01509 0.01514 Eigenvalues --- 0.01725 0.01857 0.01925 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02214 0.02222 0.02231 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02481 Eigenvalues --- 0.02517 0.02622 0.02793 0.03691 0.03981 Eigenvalues --- 0.05022 0.05179 0.05317 0.05522 0.05622 Eigenvalues --- 0.05701 0.06007 0.06400 0.06540 0.06965 Eigenvalues --- 0.08197 0.08433 0.08443 0.09335 0.12304 Eigenvalues --- 0.14649 0.15151 0.15514 0.15903 0.15979 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16110 0.16183 0.16482 0.16741 Eigenvalues --- 0.17353 0.19614 0.21587 0.22109 0.22216 Eigenvalues --- 0.22878 0.23162 0.23281 0.24086 0.24096 Eigenvalues --- 0.24649 0.24865 0.24941 0.25023 0.25118 Eigenvalues --- 0.25684 0.25888 0.26406 0.27012 0.28018 Eigenvalues --- 0.28793 0.29573 0.30119 0.31628 0.31923 Eigenvalues --- 0.32724 0.33306 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34714 0.34886 0.35033 0.35249 Eigenvalues --- 0.35492 0.35497 0.35580 0.35618 0.35674 Eigenvalues --- 0.35760 0.35808 0.36067 0.36078 0.36598 Eigenvalues --- 0.37165 0.40725 0.41773 0.42350 0.42701 Eigenvalues --- 0.43002 0.43758 0.44347 0.46094 0.46662 Eigenvalues --- 0.46775 0.47001 0.47647 0.47886 0.48030 Eigenvalues --- 0.48435 0.49327 0.50079 0.50643 0.52277 Eigenvalues --- 0.52599 0.53745 0.55726 0.56581 0.61417 Eigenvalues --- 0.63954 0.67740 1.33712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-2.33827615D-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: 0.23707 0.76293 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002163 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 3.29769 -0.00000 -0.00000 0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 -0.00000 0.00000 3.24196 R3 2.55541 -0.00000 -0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 -0.00000 0.00000 1.83769 R7 2.55767 0.00000 -0.00000 0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 -0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 -0.00000 0.00000 2.45175 R11 2.60646 -0.00000 -0.00000 0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 -0.00000 0.00000 2.19206 R16 2.94491 -0.00000 -0.00000 0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 -0.00000 0.00000 2.89532 R20 2.84880 0.00000 -0.00000 0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 -0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 -0.00000 0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 -0.00000 0.00000 2.04551 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 2.64661 -0.00000 -0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 0.00000 -0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 -0.00000 0.00000 0.00000 2.71212 A1 1.56198 -0.00000 -0.00000 0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 -0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 0.00000 -0.00000 0.00000 2.09751 A4 1.91104 -0.00000 -0.00000 0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 -0.00000 -0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 0.00000 -0.00000 0.00000 -0.00000 1.79123 A9 1.87558 -0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90167 -0.00000 0.00000 -0.00000 0.00000 1.90167 A11 1.92928 0.00000 -0.00000 0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 0.00000 1.92497 A13 1.91077 -0.00000 -0.00000 0.00000 -0.00000 1.91077 A14 1.92110 0.00000 0.00000 -0.00000 0.00000 1.92111 A15 1.94509 -0.00000 -0.00000 0.00000 -0.00000 1.94509 A16 1.96069 0.00000 0.00000 -0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 -0.00000 0.00000 -0.00000 1.92595 A19 1.89807 0.00000 -0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 -0.00000 0.00000 -0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 0.00000 -0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 0.00000 1.90042 A25 1.94867 0.00000 -0.00000 0.00000 -0.00000 1.94867 A26 1.90709 -0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 0.00000 0.00000 -0.00000 0.00000 2.14468 A28 2.10705 -0.00000 -0.00000 0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 -0.00000 0.00000 2.03143 A30 1.92576 0.00000 -0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 -0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91847 -0.00000 -0.00000 0.00000 -0.00000 1.91847 A33 1.90018 0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 0.00000 -0.00000 0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11334 -0.00000 0.00000 -0.00000 0.00000 2.11334 A38 2.18401 0.00000 -0.00000 0.00000 -0.00000 2.18401 A39 2.08222 0.00000 0.00000 -0.00000 0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 -0.00000 0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 -0.00000 0.00000 2.13257 A43 2.06015 -0.00000 -0.00000 0.00000 -0.00000 2.06015 A44 2.09044 0.00000 0.00000 -0.00000 0.00000 2.09044 A45 2.00376 -0.00000 0.00000 0.00000 0.00000 2.00376 A46 2.07385 0.00000 0.00000 0.00000 0.00000 2.07385 A47 2.20548 -0.00000 -0.00000 -0.00000 -0.00000 2.20548 A48 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 A49 2.11168 -0.00000 0.00000 -0.00000 -0.00000 2.11168 A50 2.12498 0.00000 -0.00000 0.00000 -0.00000 2.12498 A51 2.06630 0.00000 -0.00000 0.00000 -0.00000 2.06630 A52 2.12003 -0.00000 0.00000 -0.00000 0.00000 2.12003 A53 2.09686 -0.00000 0.00000 -0.00000 0.00000 2.09686 A54 1.92756 0.00000 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.471924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701435 2.596209 2 9 0 -3.549692 -0.999420 1.766637 3 9 0 -6.991877 -0.956880 -1.398861 4 8 0 -0.814833 0.236325 -1.265771 5 7 0 -2.119047 2.019096 0.700576 6 7 0 1.555735 -1.052736 0.249913 7 7 0 -1.848852 2.725705 -0.421721 8 7 0 -3.658634 3.572116 0.623459 9 7 0 8.633004 0.990640 -1.670357 10 6 0 -1.514116 -0.222437 -0.134671 11 6 0 -0.878728 -1.580939 0.288763 12 6 0 -1.367041 0.817488 1.003887 13 6 0 -2.998752 -0.433056 -0.467699 14 6 0 -0.818898 -2.561914 -0.886636 15 6 0 0.489461 -1.408493 0.897812 16 6 0 -3.943045 -0.805903 0.487402 17 6 0 -3.470903 -0.247739 -1.767056 18 6 0 2.658963 -0.984294 1.074907 19 6 0 -5.286149 -0.988203 0.208268 20 6 0 -4.810070 -0.420042 -2.100270 21 6 0 -3.203625 2.529745 1.300457 22 6 0 2.417499 -1.300429 2.383293 23 6 0 -5.695415 -0.787369 -1.100578 24 6 0 3.954000 -0.573949 0.498520 25 6 0 -2.799190 3.644530 -0.422060 26 6 0 5.152194 -0.726481 1.207421 27 6 0 3.990395 -0.016978 -0.785705 28 6 0 6.357600 -0.323711 0.655661 29 6 0 5.190409 0.387293 -1.349026 30 6 0 6.379634 0.236305 -0.627158 31 6 0 7.625816 0.653202 -1.204219 32 1 0 -1.530260 -1.997719 1.061592 33 1 0 -0.312870 1.081550 1.107261 34 1 0 -1.734982 0.429379 1.952520 35 1 0 -0.160210 -2.178891 -1.666830 36 1 0 -1.815024 -2.714672 -1.308647 37 1 0 -0.436372 -3.527145 -0.546777 38 1 0 -1.012605 1.183153 -1.366229 39 1 0 -2.758068 0.032903 -2.532526 40 1 0 -5.983065 -1.274485 0.985459 41 1 0 -5.163981 -0.273750 -3.113424 42 1 0 -3.612944 2.120635 2.212701 43 1 0 3.102401 -1.307234 3.218166 44 1 0 -2.866857 4.390491 -1.200679 45 1 0 5.152726 -1.174131 2.194961 46 1 0 3.064092 0.097096 -1.336015 47 1 0 7.280624 -0.446599 1.210550 48 1 0 5.210053 0.820199 -2.342709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447601 0.000000 3 F 8.755258 4.676626 0.000000 4 O 4.599963 4.266382 6.292640 0.000000 5 N 5.073709 3.506375 6.083464 2.957324 0.000000 6 N 2.560116 5.326226 8.705706 3.094926 4.810746 7 N 5.960683 4.643095 6.400542 2.824646 1.353460 8 N 7.159174 4.713562 5.975960 4.773248 2.188183 9 N 9.348064 12.813717 15.748125 9.486533 11.058285 10 C 3.851083 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107463 6.372450 2.392301 3.829913 12 C 3.663051 2.940563 6.368702 2.407079 1.449611 13 C 5.014759 2.369928 4.133582 2.419605 2.855135 14 C 3.920884 4.115639 6.398764 2.823809 5.019490 15 C 1.745062 4.151741 7.838946 3.014581 4.311796 16 C 5.234196 1.352264 3.588337 3.734376 3.369426 17 C 6.251245 3.613616 3.610499 2.745963 3.613207 18 C 2.534357 6.247089 9.962881 4.363020 5.655958 19 C 6.542501 2.333222 2.343790 4.864661 4.395082 20 C 7.399936 4.108187 2.353817 4.133899 4.586473 21 C 5.942788 3.576604 5.813237 4.189466 1.340496 22 C 1.715573 6.006517 10.146875 5.111286 5.867796 23 C 7.497607 3.587481 1.341089 4.989521 4.889868 24 C 3.981632 7.621978 11.115706 5.148887 6.606558 25 C 7.097829 5.188442 6.301249 4.033036 2.089245 26 C 4.705683 8.724106 12.422731 6.530627 7.788840 27 C 4.968923 8.020757 11.039459 4.835787 6.609078 28 C 6.079666 9.992262 13.521483 7.446432 8.794562 29 C 6.287191 9.381882 12.256320 6.007717 7.764780 30 C 6.759470 10.288284 13.446803 7.222754 8.784577 31 C 8.190513 11.681144 14.707386 8.451162 10.022788 32 H 2.775305 2.360465 6.080003 3.304452 4.075758 33 H 3.334617 3.904130 7.419231 2.568590 2.075250 34 H 3.345907 2.317152 6.386581 3.352810 2.059628 35 H 4.387933 4.966733 6.945272 2.534295 5.202380 36 H 4.787614 3.925371 5.467886 3.116184 5.151502 37 H 3.827571 4.629692 7.092740 3.850180 5.928581 38 H 5.212953 4.584244 6.350787 0.972465 2.488916 39 H 6.458363 4.491678 4.493329 2.328564 3.847891 40 H 6.948920 2.570449 2.608363 5.836198 5.085221 41 H 8.352750 5.191101 2.597613 4.752798 5.392158 42 H 5.822802 3.152415 5.825089 4.845598 2.128041 43 H 2.452463 6.815573 11.105590 6.150852 6.683282 44 H 8.043910 6.190507 6.756437 4.633804 3.130097 45 H 4.439358 8.714704 12.667049 7.041151 8.081372 46 H 4.898131 7.387215 10.111248 3.882059 5.891242 47 H 6.780327 10.858664 14.518047 8.493231 9.731061 48 H 7.108234 9.845348 12.366728 6.148168 8.025875 6 7 8 9 10 6 N 0.000000 7 N 5.130197 0.000000 8 N 6.979859 2.254800 0.000000 9 N 7.612526 10.697609 12.767536 0.000000 10 C 3.203325 2.980937 4.424064 10.334115 0.000000 11 C 2.491409 4.471366 5.864629 10.046104 1.558379 12 C 3.550892 2.430184 3.603346 10.352896 1.548996 13 C 4.652131 3.361868 4.203270 11.780112 1.536037 14 C 3.034508 5.407020 6.926096 10.127847 2.553808 15 C 1.297412 4.929550 6.487559 8.869533 2.546973 16 C 5.509438 4.205283 4.389357 12.885670 2.574316 17 C 5.475699 3.644495 4.510111 12.167477 2.548399 18 C 1.379280 6.026971 7.802353 6.864838 4.411133 19 C 6.842315 5.099511 4.859805 14.184071 3.864225 20 C 6.815213 4.634874 4.968081 13.523722 3.842647 21 C 6.048911 2.199934 1.323592 12.300422 3.533912 22 C 2.314152 6.502277 7.984867 7.766181 4.791639 23 C 7.380612 5.253435 5.111349 14.449552 4.328439 24 C 2.458194 6.738520 8.669352 5.389345 5.515867 25 C 6.440592 1.321886 1.355359 11.802391 4.085026 26 C 3.736011 7.974104 9.820877 4.831786 6.818721 27 C 2.841279 6.461547 8.565919 4.832362 5.546683 28 C 4.873810 8.820745 10.747253 3.509321 7.911941 29 C 4.223878 7.475243 9.609337 3.509806 6.840840 30 C 5.069603 8.599261 10.651689 2.595181 7.922391 31 C 6.470750 9.730205 11.798274 1.159990 9.243865 32 H 3.327940 4.961094 5.978712 10.940099 2.140779 33 H 2.963428 2.720345 4.198943 9.367608 2.164664 34 H 3.990533 3.305011 3.917095 10.997062 2.197729 35 H 2.808308 5.334498 7.110449 9.347007 2.829892 36 H 4.068557 5.512303 6.830493 11.091504 2.771282 37 H 3.275042 6.411620 7.883650 10.194429 3.500352 38 H 3.769281 1.992705 4.082582 9.652322 1.934924 39 H 5.246854 3.540248 4.826727 11.463730 2.713360 40 H 7.577844 5.922280 5.387353 15.027097 4.725781 41 H 7.554697 5.218436 5.569655 13.929749 4.711382 42 H 6.374800 3.227741 2.152807 12.896444 3.924948 43 H 3.356706 7.350393 8.732248 7.730811 5.807799 44 H 7.161862 2.101101 2.150378 12.001100 4.923960 45 H 4.091002 8.430767 10.130969 5.633760 7.125987 46 H 2.472331 5.646463 7.817311 5.650042 4.743978 47 H 5.836487 9.801793 11.668852 3.492021 8.899850 48 H 4.856296 7.559715 9.748067 3.492520 7.153809 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075598 0.000000 15 C 1.507521 2.900490 3.870881 2.495283 0.000000 16 C 3.167045 3.088358 1.393887 3.838209 4.492066 17 C 3.566957 3.638553 1.394847 3.628178 4.912571 18 C 3.672774 4.411368 5.890096 4.293256 2.217667 19 C 4.447828 4.387817 2.448940 4.861246 5.831791 20 C 4.744534 4.798095 2.438510 4.689347 6.168513 21 C 4.829741 2.528403 3.456377 6.032851 5.413938 22 C 3.915464 4.550942 6.181930 4.770539 2.436321 23 C 5.075480 5.073378 2.792502 5.193766 6.529322 24 C 4.940980 5.523130 7.020982 5.352682 3.585935 25 C 5.612395 3.475132 4.082722 6.531258 6.171736 26 C 6.160036 6.702662 8.326466 6.588461 4.722507 27 C 5.225783 5.709736 7.008738 5.442074 4.126388 28 C 7.353889 7.816245 9.424183 7.674005 5.972474 29 C 6.587163 6.980073 8.277202 6.709947 5.511084 30 C 7.538243 7.937824 9.403594 7.727626 6.302779 31 C 8.918949 9.261436 10.705319 9.041627 7.719889 32 H 1.093373 2.820525 2.635027 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184079 2.624484 34 H 2.746386 1.088997 2.863279 4.224672 3.072186 35 H 2.167523 4.191355 3.541635 1.090540 2.755535 36 H 2.171110 4.245546 2.704473 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424209 2.713719 3.780615 3.754825 39 H 3.754475 3.880303 2.130390 3.633512 4.938754 40 H 5.160771 5.067975 3.424295 5.641883 6.474507 41 H 5.625568 5.706120 3.422494 5.392034 7.024177 42 H 4.987898 2.864176 3.752748 6.272069 5.568968 43 H 4.950324 5.421567 7.181494 5.813794 3.495962 44 H 6.467540 4.458241 4.880704 7.254564 7.021165 45 H 6.338574 6.920445 8.607295 6.861667 4.845984 46 H 4.582744 5.062514 6.147610 4.727566 3.726326 47 H 8.289237 8.742010 10.415482 8.629890 6.866072 48 H 7.054316 7.379558 8.512978 7.064494 6.144269 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796656 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512029 4.146745 6.838807 4.231518 4.779838 22 C 6.655485 7.280579 1.367523 8.010893 8.550741 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900458 7.769712 1.475712 9.253983 9.142555 25 C 4.684217 4.172526 7.311522 5.295706 4.835367 26 C 9.124040 9.134249 2.510025 10.489319 10.501496 27 C 8.073578 7.529094 2.484006 9.380060 8.907228 28 C 10.313298 10.122984 3.780484 11.671273 11.503099 29 C 9.392347 8.694616 3.763632 10.680610 10.061100 30 C 10.434852 9.928078 4.269693 11.759585 11.305322 31 C 11.782576 11.147450 5.704861 13.092294 12.514232 32 H 2.751663 3.850945 4.310081 3.981706 4.821160 33 H 4.138221 4.472346 3.619468 5.461279 5.724320 34 H 2.923703 4.160187 4.698449 4.202707 5.157789 35 H 4.564609 3.834069 4.109978 5.586500 4.990252 36 H 3.376043 3.006299 5.356500 4.162984 3.855165 37 H 4.557570 4.631626 4.321695 5.525999 5.585397 38 H 3.997471 2.872515 4.912981 5.045494 4.186859 39 H 3.350781 1.082977 6.587298 3.865981 2.145394 40 H 2.151584 3.865424 8.647362 1.082440 3.409944 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413246 4.633340 7.090274 4.059833 5.146831 43 H 7.572761 8.317650 2.212348 8.917906 9.574971 44 H 5.568690 4.711564 8.037493 6.063700 5.265602 45 H 9.261987 9.535343 2.740331 10.627870 10.875429 46 H 7.296590 6.558268 2.673215 8.560912 7.928048 47 H 11.252679 11.158002 4.654811 12.618308 12.535833 48 H 9.717661 8.765322 4.630805 10.952080 10.099497 21 22 23 24 25 21 C 0.000000 22 C 6.887656 0.000000 23 C 4.793457 8.844205 0.000000 24 C 7.842679 2.537908 9.783347 0.000000 25 C 2.091263 7.715988 5.337625 8.015523 0.000000 26 C 8.968354 3.031607 11.090590 1.400527 9.218755 27 C 7.911497 3.763481 9.721500 1.400276 7.722521 28 C 9.998750 4.411699 12.189116 2.421695 10.037690 29 C 9.059232 4.946478 10.951837 2.422007 8.677704 30 C 10.040638 5.207962 12.127606 2.794165 9.793307 31 C 11.272604 6.619175 13.399298 4.229356 10.873847 32 H 4.832715 4.221127 4.846488 5.693969 5.970459 33 H 3.238991 3.841483 6.110581 4.617079 3.884518 34 H 2.644549 4.518949 5.146544 5.956954 4.136226 35 H 6.343377 4.880550 5.735458 4.918465 6.513517 36 H 6.019929 5.791783 4.337652 6.413282 6.495697 37 H 6.910563 4.657054 5.955721 5.393456 7.551913 38 H 3.704740 5.656209 5.087459 5.588547 3.184607 39 H 4.596140 7.261511 3.369174 7.389680 4.183253 40 H 4.721936 8.516108 2.161383 9.973622 6.026184 41 H 5.584347 9.420553 2.144243 9.811923 5.309294 42 H 1.080325 6.935346 4.875550 8.213272 3.150623 43 H 7.626663 1.079884 9.814448 2.942686 8.520563 44 H 3.135518 8.553119 5.900932 8.605640 1.080409 45 H 9.184086 2.744610 11.344264 2.162193 9.659257 46 H 7.221707 4.025470 8.807195 2.146568 6.913587 47 H 10.898908 5.074873 13.184651 3.404355 11.000245 48 H 9.326586 5.884770 11.093079 3.404982 8.707107 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803859 6.149266 8.073750 7.527733 8.391017 33 H 5.757250 4.827853 6.831828 6.066418 6.965073 34 H 7.023131 6.362157 8.230363 7.672224 8.516983 35 H 6.212282 4.762118 7.163624 5.942678 7.048662 36 H 7.669786 6.422920 8.738821 7.661587 8.736424 37 H 6.492533 5.654610 7.606964 6.901238 7.786395 38 H 6.948030 5.177579 7.789647 6.253885 7.489188 39 H 8.782717 6.971056 9.663701 8.043914 9.336455 40 H 11.150945 10.207264 12.381630 11.535071 12.558636 41 H 11.193665 9.449170 12.122514 10.524423 11.819337 42 H 9.270615 8.448112 10.383206 9.653466 10.557798 43 H 2.929508 4.299334 4.257942 5.300042 5.282923 44 H 9.812621 8.162101 10.524273 8.998175 10.153018 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279441 3.311499 0.000000 34 H 9.881276 2.593544 1.778255 0.000000 35 H 8.298009 3.058455 4.283615 4.731033 0.000000 36 H 10.024118 2.492618 4.743878 4.530637 1.775885 37 H 9.105295 2.474386 4.898077 4.856641 1.774421 38 H 8.656177 4.034877 2.572568 3.479095 3.481419 39 H 10.486859 4.306812 4.508515 4.617309 3.519991 40 H 13.918057 4.511800 6.141405 4.678096 6.462061 41 H 12.964691 5.797134 6.571477 6.157615 5.546164 42 H 11.838008 4.756413 3.632105 2.540627 6.742259 43 H 6.622845 5.156465 4.671861 5.293199 5.938653 44 H 11.138381 6.907503 4.774781 5.187891 7.120395 45 H 4.583639 6.828260 6.011981 7.076054 6.644566 46 H 4.597385 5.589709 4.282829 5.827177 3.960515 47 H 2.675785 8.947617 7.746422 9.088399 8.163710 48 H 2.675810 8.059886 6.517153 8.175283 6.187978 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979979 4.815646 0.000000 39 H 3.152203 4.691206 2.393734 0.000000 40 H 4.970878 6.179647 6.022948 4.948343 0.000000 41 H 4.520049 6.286696 4.733834 2.493972 4.298048 42 H 6.246007 7.042922 4.522099 5.254201 4.318616 43 H 6.830372 5.623674 6.644695 8.319347 9.355841 44 H 7.183409 8.308057 3.708461 4.557875 6.825094 45 H 7.949722 6.655210 7.500011 9.294446 11.201733 46 H 5.631391 5.100124 4.218992 5.944183 9.440421 47 H 9.706767 8.492937 8.835922 10.724546 13.291408 48 H 7.931980 7.348937 6.309257 8.009171 11.863824 41 42 43 44 45 41 H 0.000000 42 H 6.042053 0.000000 43 H 10.463757 7.606386 0.000000 44 H 5.539902 4.166540 9.360679 0.000000 45 H 11.637186 9.364441 2.295320 10.334849 0.000000 46 H 8.426025 7.827574 4.765939 7.323096 4.294904 47 H 13.175539 11.236762 4.714739 11.497080 2.454856 48 H 10.459987 10.014399 6.315972 8.904365 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833758 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9420068009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8998895094 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 4.44D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2508 2075. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3447 3026. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000541 -0.000003434 -0.000002281 2 9 0.000000389 -0.000002262 -0.000000359 3 9 -0.000000357 0.000001992 0.000000445 4 8 -0.000000280 0.000001653 0.000000624 5 7 0.000000232 -0.000000906 0.000003338 6 7 -0.000000129 -0.000000460 -0.000001575 7 7 -0.000000040 0.000000525 0.000004182 8 7 0.000000179 -0.000000744 0.000005607 9 7 -0.000000447 0.000001881 -0.000000508 10 6 -0.000000060 0.000000190 0.000000209 11 6 0.000000027 -0.000000391 -0.000001735 12 6 0.000000250 -0.000001307 0.000001489 13 6 -0.000000135 0.000000648 0.000000236 14 6 -0.000000263 0.000001165 -0.000003054 15 6 0.000000344 -0.000001203 -0.000001952 16 6 0.000000121 -0.000000543 -0.000000165 17 6 -0.000000355 0.000002386 0.000000651 18 6 0.000000135 -0.000001510 -0.000001860 19 6 0.000000031 -0.000000170 0.000000022 20 6 -0.000000478 0.000002866 0.000000643 21 6 0.000000462 -0.000001744 0.000004134 22 6 0.000000514 -0.000003260 -0.000002040 23 6 -0.000000263 0.000001562 0.000000443 24 6 0.000000157 -0.000000777 -0.000001540 25 6 0.000000034 0.000000711 0.000005517 26 6 0.000000314 -0.000001757 -0.000001986 27 6 -0.000000181 0.000000902 -0.000000856 28 6 0.000000138 -0.000001061 -0.000001738 29 6 -0.000000286 0.000001576 -0.000000577 30 6 -0.000000180 0.000000597 -0.000001009 31 6 -0.000000088 0.000001394 -0.000000835 32 1 0.000000214 -0.000001386 -0.000002160 33 1 0.000000262 -0.000001485 0.000001605 34 1 0.000000481 -0.000002531 0.000001054 35 1 -0.000000439 0.000002151 -0.000002704 36 1 -0.000000361 0.000001733 -0.000003036 37 1 -0.000000214 0.000000697 -0.000004420 38 1 -0.000000258 0.000001780 0.000001886 39 1 -0.000000576 0.000003380 0.000000795 40 1 0.000000201 -0.000001169 -0.000000196 41 1 -0.000000719 0.000004206 0.000000922 42 1 0.000000571 -0.000002835 0.000003713 43 1 0.000000721 -0.000004342 -0.000002294 44 1 -0.000000146 0.000001638 0.000006532 45 1 0.000000469 -0.000003045 -0.000002588 46 1 -0.000000300 0.000001619 -0.000000456 47 1 0.000000270 -0.000001809 -0.000002124 48 1 -0.000000500 0.000002881 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006532 RMS 0.000001800 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 0.000000036 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 DE= 2.46D-11 DEPred=-4.47D-11 R=-5.49D-01 Trust test=-5.49D-01 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00299 0.00370 0.00501 0.00507 0.00570 Eigenvalues --- 0.00834 0.01016 0.01205 0.01509 0.01514 Eigenvalues --- 0.01725 0.01857 0.01925 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02214 0.02222 0.02231 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02481 Eigenvalues --- 0.02517 0.02622 0.02793 0.03691 0.03981 Eigenvalues --- 0.05022 0.05179 0.05317 0.05522 0.05622 Eigenvalues --- 0.05701 0.06007 0.06400 0.06540 0.06965 Eigenvalues --- 0.08197 0.08433 0.08443 0.09335 0.12304 Eigenvalues --- 0.14649 0.15151 0.15514 0.15903 0.15979 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16110 0.16183 0.16482 0.16741 Eigenvalues --- 0.17353 0.19614 0.21587 0.22109 0.22216 Eigenvalues --- 0.22878 0.23162 0.23281 0.24086 0.24096 Eigenvalues --- 0.24649 0.24865 0.24941 0.25023 0.25118 Eigenvalues --- 0.25684 0.25888 0.26406 0.27012 0.28018 Eigenvalues --- 0.28793 0.29573 0.30119 0.31628 0.31923 Eigenvalues --- 0.32724 0.33306 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34714 0.34886 0.35033 0.35249 Eigenvalues --- 0.35492 0.35497 0.35580 0.35618 0.35674 Eigenvalues --- 0.35760 0.35808 0.36067 0.36078 0.36598 Eigenvalues --- 0.37165 0.40725 0.41773 0.42350 0.42701 Eigenvalues --- 0.43002 0.43758 0.44347 0.46094 0.46662 Eigenvalues --- 0.46775 0.47001 0.47647 0.47886 0.48030 Eigenvalues --- 0.48435 0.49327 0.50079 0.50643 0.52277 Eigenvalues --- 0.52599 0.53745 0.55726 0.56581 0.61417 Eigenvalues --- 0.63954 0.67740 1.33712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.86503958D-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: 0.73844 0.26156 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000604 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 0.00000 2.53429 R5 2.65830 0.00000 -0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 0.00000 2.60646 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 -0.00000 0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 -0.00000 0.00000 2.94491 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 2.89532 0.00000 -0.00000 0.00000 -0.00000 2.89532 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 -0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 -0.00000 0.00000 -0.00000 0.00000 2.61512 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 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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=-4.384619D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701429 2.596211 2 9 0 -3.549694 -0.999426 1.766635 3 9 0 -6.991874 -0.956881 -1.398869 4 8 0 -0.814832 0.236328 -1.265766 5 7 0 -2.119051 2.019096 0.700581 6 7 0 1.555736 -1.052736 0.249913 7 7 0 -1.848852 2.725707 -0.421714 8 7 0 -3.658638 3.572115 0.623462 9 7 0 8.633005 0.990631 -1.670364 10 6 0 -1.514117 -0.222436 -0.134668 11 6 0 -0.878728 -1.580938 0.288765 12 6 0 -1.367044 0.817488 1.003891 13 6 0 -2.998751 -0.433056 -0.467699 14 6 0 -0.818897 -2.561912 -0.886635 15 6 0 0.489462 -1.408491 0.897813 16 6 0 -3.943045 -0.805907 0.487399 17 6 0 -3.470901 -0.247736 -1.767056 18 6 0 2.658964 -0.984292 1.074907 19 6 0 -5.286149 -0.988207 0.208263 20 6 0 -4.810067 -0.420039 -2.100273 21 6 0 -3.203631 2.529742 1.300460 22 6 0 2.417500 -1.300423 2.383294 23 6 0 -5.695413 -0.787369 -1.100583 24 6 0 3.954001 -0.573949 0.498519 25 6 0 -2.799191 3.644532 -0.422054 26 6 0 5.152194 -0.726475 1.207423 27 6 0 3.990396 -0.016986 -0.785710 28 6 0 6.357601 -0.323707 0.655661 29 6 0 5.190411 0.387283 -1.349032 30 6 0 6.379635 0.236301 -0.627161 31 6 0 7.625817 0.653196 -1.204224 32 1 0 -1.530259 -1.997719 1.061594 33 1 0 -0.312874 1.081550 1.107268 34 1 0 -1.734986 0.429377 1.952523 35 1 0 -0.160210 -2.178888 -1.666829 36 1 0 -1.815023 -2.714671 -1.308645 37 1 0 -0.436369 -3.527143 -0.546777 38 1 0 -1.012603 1.183156 -1.366224 39 1 0 -2.758065 0.032910 -2.532525 40 1 0 -5.983066 -1.274492 0.985452 41 1 0 -5.163977 -0.273744 -3.113427 42 1 0 -3.612952 2.120630 2.212702 43 1 0 3.102402 -1.307227 3.218167 44 1 0 -2.866857 4.390495 -1.200671 45 1 0 5.152725 -1.174117 2.194966 46 1 0 3.064094 0.097083 -1.336022 47 1 0 7.280624 -0.446590 1.210552 48 1 0 5.210056 0.820182 -2.342718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447602 0.000000 3 F 8.755260 4.676626 0.000000 4 O 4.599959 4.266382 6.292640 0.000000 5 N 5.073705 3.506378 6.083464 2.957325 0.000000 6 N 2.560116 5.326228 8.705706 3.094925 4.810749 7 N 5.960678 4.643097 6.400544 2.824647 1.353460 8 N 7.159171 4.713565 5.975960 4.773247 2.188183 9 N 9.348065 12.813721 15.748123 9.486533 11.058292 10 C 3.851080 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107462 6.372450 2.392301 3.829914 12 C 3.663048 2.940564 6.368702 2.407079 1.449611 13 C 5.014759 2.369928 4.133583 2.419605 2.855135 14 C 3.920886 4.115636 6.398762 2.823810 5.019490 15 C 1.745063 4.151742 7.838947 3.014579 4.311796 16 C 5.234197 1.352264 3.588337 3.734376 3.369427 17 C 6.251244 3.613616 3.610499 2.745963 3.613206 18 C 2.534357 6.247091 9.962881 4.363018 5.655959 19 C 6.542503 2.333222 2.343790 4.864661 4.395083 20 C 7.399937 4.108187 2.353817 4.133899 4.586472 21 C 5.942786 3.576606 5.813236 4.189466 1.340496 22 C 1.715573 6.006519 10.146876 5.111283 5.867795 23 C 7.497609 3.587481 1.341089 4.989521 4.889868 24 C 3.981632 7.621981 11.115705 5.148885 6.606562 25 C 7.097824 5.188445 6.301252 4.033037 2.089245 26 C 4.705682 8.724109 12.422731 6.530624 7.788841 27 C 4.968923 8.020761 11.039458 4.835787 6.609087 28 C 6.079666 9.992265 13.521483 7.446430 8.794564 29 C 6.287192 9.381886 12.256319 6.007717 7.764790 30 C 6.759470 10.288287 13.446802 7.222754 8.784584 31 C 8.190513 11.681148 14.707384 8.451161 10.022795 32 H 2.775305 2.360464 6.080005 3.304452 4.075758 33 H 3.334611 3.904131 7.419230 2.568590 2.075250 34 H 3.345906 2.317153 6.386581 3.352810 2.059628 35 H 4.387935 4.966730 6.945268 2.534295 5.202380 36 H 4.787615 3.925365 5.467884 3.116187 5.151502 37 H 3.827574 4.629689 7.092739 3.850181 5.928581 38 H 5.212948 4.584244 6.350788 0.972465 2.488916 39 H 6.458362 4.491678 4.493329 2.328564 3.847889 40 H 6.948923 2.570449 2.608363 5.836198 5.085222 41 H 8.352751 5.191101 2.597613 4.752798 5.392157 42 H 5.822801 3.152416 5.825087 4.845597 2.128041 43 H 2.452463 6.815575 11.105592 6.150848 6.683279 44 H 8.043905 6.190511 6.756441 4.633805 3.130097 45 H 4.439358 8.714706 12.667050 7.041148 8.081369 46 H 4.898131 7.387219 10.111246 3.882061 5.891254 47 H 6.780327 10.858667 14.518047 8.493229 9.731062 48 H 7.108234 9.845353 12.366726 6.148169 8.025887 6 7 8 9 10 6 N 0.000000 7 N 5.130198 0.000000 8 N 6.979862 2.254800 0.000000 9 N 7.612526 10.697615 12.767545 0.000000 10 C 3.203326 2.980938 4.424065 10.334117 0.000000 11 C 2.491409 4.471366 5.864630 10.046104 1.558379 12 C 3.550896 2.430184 3.603346 10.352903 1.548996 13 C 4.652131 3.361870 4.203270 11.780112 1.536037 14 C 3.034507 5.407021 6.926096 10.127845 2.553808 15 C 1.297412 4.929549 6.487560 8.869533 2.546973 16 C 5.509439 4.205286 4.389359 12.885672 2.574316 17 C 5.475698 3.644496 4.510109 12.167475 2.548399 18 C 1.379280 6.026970 7.802354 6.864838 4.411133 19 C 6.842316 5.099514 4.859806 14.184072 3.864225 20 C 6.815212 4.634875 4.968079 13.523720 3.842647 21 C 6.048915 2.199934 1.323592 12.300431 3.533912 22 C 2.314152 6.502273 7.984866 7.766182 4.791638 23 C 7.380611 5.253437 5.111349 14.449551 4.328439 24 C 2.458194 6.738521 8.669355 5.389345 5.515867 25 C 6.440594 1.321886 1.355359 11.802397 4.085027 26 C 3.736011 7.974101 9.820878 4.831786 6.818721 27 C 2.841278 6.461554 8.565929 4.832362 5.546686 28 C 4.873810 8.820745 10.747256 3.509321 7.911941 29 C 4.223878 7.475251 9.609348 3.509806 6.840843 30 C 5.069603 8.599265 10.651696 2.595181 7.922392 31 C 6.470750 9.730210 11.798282 1.159990 9.243867 32 H 3.327940 4.961094 5.978712 10.940099 2.140779 33 H 2.963433 2.720344 4.198943 9.367617 2.164664 34 H 3.990538 3.305011 3.917096 10.997071 2.197729 35 H 2.808307 5.334499 7.110448 9.347005 2.829892 36 H 4.068556 5.512305 6.830493 11.091502 2.771282 37 H 3.275040 6.411621 7.883650 10.194424 3.500352 38 H 3.769281 1.992705 4.082582 9.652323 1.934924 39 H 5.246853 3.540247 4.826724 11.463727 2.713360 40 H 7.577845 5.922283 5.387356 15.027098 4.725781 41 H 7.554696 5.218437 5.569652 13.929745 4.711382 42 H 6.374804 3.227741 2.152807 12.896456 3.924948 43 H 3.356706 7.350388 8.732246 7.730812 5.807798 44 H 7.161863 2.101101 2.150378 12.001105 4.923961 45 H 4.091002 8.430761 10.130966 5.633760 7.125986 46 H 2.472330 5.646474 7.817324 5.650043 4.743981 47 H 5.836487 9.801791 11.668852 3.492021 8.899850 48 H 4.856296 7.559727 9.748082 3.492520 7.153812 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900490 3.870882 2.495283 0.000000 16 C 3.167045 3.088358 1.393887 3.838206 4.492067 17 C 3.566958 3.638553 1.394847 3.628178 4.912571 18 C 3.672774 4.411370 5.890096 4.293256 2.217667 19 C 4.447828 4.387817 2.448940 4.861244 5.831792 20 C 4.744535 4.798095 2.438510 4.689347 6.168513 21 C 4.829741 2.528403 3.456376 6.032850 5.413939 22 C 3.915464 4.550941 6.181930 4.770540 2.436321 23 C 5.075480 5.073378 2.792502 5.193764 6.529323 24 C 4.940980 5.523134 7.020982 5.352681 3.585935 25 C 5.612395 3.475132 4.082724 6.531259 6.171736 26 C 6.160037 6.702664 8.326466 6.588462 4.722507 27 C 5.225783 5.709745 7.008739 5.442070 4.126388 28 C 7.353890 7.816248 9.424183 7.674005 5.972475 29 C 6.587163 6.980082 8.277203 6.709943 5.511084 30 C 7.538242 7.937830 9.403594 7.727624 6.302779 31 C 8.918949 9.261443 10.705320 9.041624 7.719889 32 H 1.093373 2.820524 2.635028 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184079 2.624484 34 H 2.746387 1.088997 2.863279 4.224671 3.072188 35 H 2.167523 4.191356 3.541632 1.090540 2.755535 36 H 2.171110 4.245545 2.704472 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424209 2.713719 3.780616 3.754823 39 H 3.754476 3.880302 2.130390 3.633514 4.938753 40 H 5.160771 5.067976 3.424295 5.641879 6.474508 41 H 5.625569 5.706120 3.422494 5.392034 7.024177 42 H 4.987898 2.864176 3.752746 6.272067 5.568970 43 H 4.950324 5.421565 7.181493 5.813795 3.495962 44 H 6.467541 4.458241 4.880706 7.254565 7.021164 45 H 6.338575 6.920444 8.607295 6.861670 4.845984 46 H 4.582743 5.062526 6.147612 4.727560 3.726326 47 H 8.289237 8.742011 10.415482 8.629891 6.866072 48 H 7.054315 7.379569 8.512979 7.064489 6.144268 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630499 6.796654 0.000000 19 C 1.383863 2.783039 7.992240 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512030 4.146742 6.838810 4.231518 4.779836 22 C 6.655486 7.280578 1.367523 8.010895 8.550740 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900460 7.769711 1.475712 9.253984 9.142553 25 C 4.684220 4.172526 7.311522 5.295709 4.835368 26 C 9.124041 9.134248 2.510025 10.489320 10.501494 27 C 8.073580 7.529093 2.484006 9.380061 8.907226 28 C 10.313299 10.122982 3.780484 11.671274 11.503097 29 C 9.392348 8.694614 3.763632 10.680611 10.061098 30 C 10.434853 9.928076 4.269693 11.759586 11.305320 31 C 11.782578 11.147449 5.704861 13.092295 12.514230 32 H 2.751664 3.850947 4.310081 3.981708 4.821163 33 H 4.138221 4.472346 3.619470 5.461280 5.724320 34 H 2.923703 4.160187 4.698454 4.202707 5.157789 35 H 4.564605 3.834067 4.109978 5.586496 4.990250 36 H 3.376038 3.006301 5.356500 4.162980 3.855165 37 H 4.557568 4.631627 4.321694 5.525997 5.585398 38 H 3.997471 2.872515 4.912978 5.045495 4.186859 39 H 3.350781 1.082977 6.587296 3.865981 2.145394 40 H 2.151584 3.865424 8.647364 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413246 4.633337 7.090278 4.059831 5.146827 43 H 7.572763 8.317649 2.212348 8.917908 9.574970 44 H 5.568694 4.711565 8.037492 6.063704 5.265604 45 H 9.261987 9.535341 2.740331 10.627872 10.875428 46 H 7.296593 6.558266 2.673216 8.560913 7.928046 47 H 11.252680 11.158001 4.654811 12.618309 12.535831 48 H 9.717664 8.765320 4.630805 10.952081 10.099494 21 22 23 24 25 21 C 0.000000 22 C 6.887656 0.000000 23 C 4.793456 8.844206 0.000000 24 C 7.842684 2.537908 9.783346 0.000000 25 C 2.091263 7.715985 5.337627 8.015524 0.000000 26 C 8.968356 3.031607 11.090590 1.400527 9.218753 27 C 7.911508 3.763482 9.721499 1.400276 7.722529 28 C 9.998754 4.411699 12.189115 2.421695 10.037690 29 C 9.059243 4.946478 10.951836 2.422008 8.677713 30 C 10.040646 5.207963 12.127606 2.794165 9.793311 31 C 11.272614 6.619175 13.399297 4.229356 10.873853 32 H 4.832715 4.221127 4.846490 5.693969 5.970460 33 H 3.238991 3.841481 6.110581 4.617084 3.884518 34 H 2.644549 4.518950 5.146544 5.956959 4.136226 35 H 6.343376 4.880551 5.735454 4.918464 6.513518 36 H 6.019928 5.791784 4.337650 6.413281 6.495699 37 H 6.910563 4.657055 5.955720 5.393454 7.551914 38 H 3.704740 5.656205 5.087460 5.588545 3.184607 39 H 4.596137 7.261509 3.369174 7.389677 4.183252 40 H 4.721937 8.516111 2.161383 9.973623 6.026188 41 H 5.584344 9.420552 2.144243 9.811921 5.309294 42 H 1.080325 6.935348 4.875547 8.213279 3.150623 43 H 7.626662 1.079884 9.814449 2.942687 8.520558 44 H 3.135518 8.553115 5.900935 8.605640 1.080409 45 H 9.184085 2.744609 11.344264 2.162193 9.659252 46 H 7.221721 4.025471 8.807194 2.146568 6.913599 47 H 10.898910 5.074873 13.184651 3.404355 11.000243 48 H 9.326600 5.884770 11.093078 3.404982 8.707120 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803860 6.149266 8.073750 7.527733 8.391017 33 H 5.757251 4.827864 6.831832 6.066429 6.965081 34 H 7.023135 6.362167 8.230368 7.672234 8.516990 35 H 6.212283 4.762113 7.163624 5.942674 7.048660 36 H 7.669787 6.422917 8.738821 7.661584 8.736422 37 H 6.492534 5.654603 7.606963 6.901232 7.786391 38 H 6.948026 5.177581 7.789644 6.253887 7.489188 39 H 8.782714 6.971053 9.663698 8.043911 9.336452 40 H 11.150947 10.207266 12.381632 11.535073 12.558638 41 H 11.193663 9.449166 12.122511 10.524419 11.819333 42 H 9.270619 8.448123 10.383212 9.653479 10.557808 43 H 2.929507 4.299335 4.257942 5.300043 5.282924 44 H 9.812618 8.162107 10.524271 8.998182 10.153021 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279450 3.311497 0.000000 34 H 9.881285 2.593543 1.778255 0.000000 35 H 8.298007 3.058455 4.283617 4.731034 0.000000 36 H 10.024116 2.492618 4.743879 4.530636 1.775885 37 H 9.105291 2.474387 4.898077 4.856640 1.774421 38 H 8.656178 4.034877 2.572568 3.479095 3.481419 39 H 10.486856 4.306814 4.508514 4.617308 3.519990 40 H 13.918059 4.511800 6.141405 4.678096 6.462057 41 H 12.964687 5.797137 6.571476 6.157614 5.546161 42 H 11.838019 4.756412 3.632106 2.540627 6.742258 43 H 6.622846 5.156465 4.671857 5.293200 5.938654 44 H 11.138385 6.907504 4.774781 5.187891 7.120396 45 H 4.583639 6.828260 6.011979 7.076055 6.644570 46 H 4.597385 5.589708 4.282844 5.827188 3.960507 47 H 2.675786 8.947617 7.746424 9.088403 8.163711 48 H 2.675810 8.059885 6.517167 8.175294 6.187972 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979981 4.815646 0.000000 39 H 3.152207 4.691208 2.393734 0.000000 40 H 4.970873 6.179644 6.022949 4.948343 0.000000 41 H 4.520050 6.286697 4.733834 2.493972 4.298048 42 H 6.246004 7.042921 4.522099 5.254197 4.318615 43 H 6.830373 5.623676 6.644690 8.319344 9.355844 44 H 7.183412 8.308058 3.708462 4.557875 6.825099 45 H 7.949724 6.655213 7.500006 9.294444 11.201734 46 H 5.631385 5.100114 4.218997 5.944180 9.440422 47 H 9.706768 8.492938 8.835919 10.724543 13.291409 48 H 7.931975 7.348928 6.309261 8.009168 11.863825 41 42 43 44 45 41 H 0.000000 42 H 6.042049 0.000000 43 H 10.463756 7.606388 0.000000 44 H 5.539904 4.166540 9.360673 0.000000 45 H 11.637184 9.364442 2.295318 10.334842 0.000000 46 H 8.426022 7.827588 4.765940 7.323106 4.294904 47 H 13.175537 11.236767 4.714738 11.497076 2.454856 48 H 10.459982 10.014414 6.315973 8.904377 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833758 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9418994335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8997821443 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 583. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3167 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3121 594. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 2 cycles NFock= 2 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 0.000000548 -0.000003548 -0.000002312 2 9 0.000000392 -0.000002244 -0.000000339 3 9 -0.000000373 0.000002005 0.000000454 4 8 -0.000000292 0.000001666 0.000000631 5 7 0.000000134 -0.000000875 0.000003267 6 7 -0.000000145 -0.000000414 -0.000001537 7 7 0.000000014 0.000000457 0.000004179 8 7 0.000000255 -0.000000683 0.000005721 9 7 -0.000000408 0.000001930 -0.000000503 10 6 -0.000000073 0.000000164 0.000000237 11 6 0.000000013 -0.000000329 -0.000001710 12 6 0.000000271 -0.000001299 0.000001475 13 6 -0.000000161 0.000000650 0.000000224 14 6 -0.000000262 0.000001159 -0.000003065 15 6 0.000000340 -0.000001136 -0.000001966 16 6 0.000000124 -0.000000515 -0.000000229 17 6 -0.000000315 0.000002350 0.000000704 18 6 0.000000094 -0.000001544 -0.000001907 19 6 0.000000041 -0.000000137 0.000000063 20 6 -0.000000474 0.000002852 0.000000627 21 6 0.000000553 -0.000001703 0.000004164 22 6 0.000000543 -0.000003246 -0.000002008 23 6 -0.000000261 0.000001554 0.000000438 24 6 0.000000191 -0.000000794 -0.000001549 25 6 -0.000000080 0.000000590 0.000005447 26 6 0.000000324 -0.000001803 -0.000002007 27 6 -0.000000189 0.000000934 -0.000000855 28 6 0.000000150 -0.000001132 -0.000001729 29 6 -0.000000338 0.000001659 -0.000000554 30 6 -0.000000237 0.000000585 -0.000000971 31 6 -0.000000056 0.000001387 -0.000000867 32 1 0.000000209 -0.000001393 -0.000002181 33 1 0.000000258 -0.000001478 0.000001611 34 1 0.000000485 -0.000002522 0.000001039 35 1 -0.000000440 0.000002147 -0.000002695 36 1 -0.000000351 0.000001734 -0.000003034 37 1 -0.000000216 0.000000689 -0.000004421 38 1 -0.000000260 0.000001780 0.000001883 39 1 -0.000000588 0.000003341 0.000000779 40 1 0.000000193 -0.000001144 -0.000000192 41 1 -0.000000722 0.000004188 0.000000912 42 1 0.000000579 -0.000002805 0.000003722 43 1 0.000000728 -0.000004351 -0.000002290 44 1 -0.000000154 0.000001618 0.000006522 45 1 0.000000476 -0.000003101 -0.000002619 46 1 -0.000000303 0.000001662 -0.000000429 47 1 0.000000285 -0.000001853 -0.000002152 48 1 -0.000000499 0.000002946 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006522 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000086 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= -3.41D-11 DEPred=-4.38D-12 R= 7.78D+00 Trust test= 7.78D+00 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00299 0.00370 0.00501 0.00507 0.00570 Eigenvalues --- 0.00834 0.01016 0.01205 0.01509 0.01514 Eigenvalues --- 0.01725 0.01857 0.01925 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02214 0.02222 0.02231 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02481 Eigenvalues --- 0.02517 0.02622 0.02793 0.03691 0.03981 Eigenvalues --- 0.05022 0.05179 0.05317 0.05522 0.05622 Eigenvalues --- 0.05701 0.06007 0.06400 0.06540 0.06965 Eigenvalues --- 0.08197 0.08433 0.08443 0.09335 0.12304 Eigenvalues --- 0.14649 0.15151 0.15514 0.15903 0.15979 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16110 0.16183 0.16482 0.16741 Eigenvalues --- 0.17353 0.19614 0.21587 0.22109 0.22216 Eigenvalues --- 0.22878 0.23162 0.23281 0.24086 0.24096 Eigenvalues --- 0.24649 0.24865 0.24941 0.25023 0.25118 Eigenvalues --- 0.25684 0.25888 0.26406 0.27012 0.28018 Eigenvalues --- 0.28793 0.29573 0.30119 0.31628 0.31923 Eigenvalues --- 0.32724 0.33306 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34714 0.34886 0.35033 0.35249 Eigenvalues --- 0.35492 0.35497 0.35580 0.35618 0.35674 Eigenvalues --- 0.35760 0.35808 0.36067 0.36078 0.36598 Eigenvalues --- 0.37165 0.40725 0.41773 0.42350 0.42701 Eigenvalues --- 0.43002 0.43758 0.44347 0.46094 0.46662 Eigenvalues --- 0.46775 0.47001 0.47647 0.47886 0.48030 Eigenvalues --- 0.48435 0.49327 0.50079 0.50643 0.52277 Eigenvalues --- 0.52599 0.53745 0.55726 0.56581 0.61417 Eigenvalues --- 0.63954 0.67740 1.33712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.06558967D-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: 0.27128 0.72872 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000490 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 3.29769 0.00000 -0.00000 0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 0.00000 3.24196 R3 2.55541 0.00000 -0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 -0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 -0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00228 -0.00000 -0.00000 0.00000 -0.00000 -0.00228 D100 3.13897 -0.00000 -0.00000 0.00000 0.00000 3.13897 D101 -3.13064 0.00000 0.00000 0.00000 0.00000 -3.13064 D102 0.02405 0.00000 0.00000 0.00000 0.00000 0.02405 D103 0.00933 -0.00000 0.00000 0.00000 0.00000 0.00933 D104 -3.11917 0.00000 0.00000 -0.00000 0.00000 -3.11917 D105 3.13281 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D106 -0.00623 -0.00000 -0.00000 -0.00000 -0.00000 -0.00624 D107 -0.00719 -0.00000 -0.00000 -0.00000 -0.00000 -0.00719 D108 3.13695 0.00000 0.00000 -0.00000 -0.00000 3.13695 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 3.12347 0.00000 -0.00000 0.00000 0.00000 3.12347 D112 -0.01142 -0.00000 -0.00000 0.00000 -0.00000 -0.01142 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 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 -0.00000 -0.00000 0.00000 -0.00000 0.00044 D117 -0.00111 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 -0.00000 -0.00000 0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 -0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 -0.00000 -0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.661436D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701435 2.596210 2 9 0 -3.549693 -0.999421 1.766637 3 9 0 -6.991876 -0.956878 -1.398863 4 8 0 -0.814833 0.236324 -1.265769 5 7 0 -2.119047 2.019095 0.700578 6 7 0 1.555735 -1.052737 0.249913 7 7 0 -1.848851 2.725705 -0.421720 8 7 0 -3.658634 3.572116 0.623459 9 7 0 8.633003 0.990641 -1.670358 10 6 0 -1.514116 -0.222437 -0.134670 11 6 0 -0.878728 -1.580940 0.288764 12 6 0 -1.367041 0.817487 1.003888 13 6 0 -2.998751 -0.433056 -0.467699 14 6 0 -0.818898 -2.561914 -0.886635 15 6 0 0.489461 -1.408493 0.897813 16 6 0 -3.943045 -0.805904 0.487401 17 6 0 -3.470902 -0.247738 -1.767056 18 6 0 2.658963 -0.984294 1.074907 19 6 0 -5.286149 -0.988203 0.208266 20 6 0 -4.810068 -0.420040 -2.100271 21 6 0 -3.203626 2.529744 1.300458 22 6 0 2.417499 -1.300429 2.383293 23 6 0 -5.695415 -0.787368 -1.100579 24 6 0 3.954000 -0.573949 0.498519 25 6 0 -2.799189 3.644530 -0.422059 26 6 0 5.152193 -0.726479 1.207422 27 6 0 3.990394 -0.016980 -0.785706 28 6 0 6.357600 -0.323709 0.655661 29 6 0 5.190409 0.387291 -1.349028 30 6 0 6.379633 0.236305 -0.627158 31 6 0 7.625815 0.653203 -1.204220 32 1 0 -1.530260 -1.997720 1.061593 33 1 0 -0.312870 1.081549 1.107263 34 1 0 -1.734982 0.429379 1.952521 35 1 0 -0.160210 -2.178892 -1.666829 36 1 0 -1.815025 -2.714673 -1.308646 37 1 0 -0.436372 -3.527145 -0.546777 38 1 0 -1.012604 1.183152 -1.366228 39 1 0 -2.758067 0.032905 -2.532526 40 1 0 -5.983066 -1.274486 0.985457 41 1 0 -5.163980 -0.273747 -3.113425 42 1 0 -3.612945 2.120634 2.212701 43 1 0 3.102402 -1.307233 3.218166 44 1 0 -2.866856 4.390492 -1.200677 45 1 0 5.152726 -1.174127 2.194962 46 1 0 3.064092 0.097092 -1.336017 47 1 0 7.280623 -0.446595 1.210551 48 1 0 5.210053 0.820195 -2.342712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447602 0.000000 3 F 8.755259 4.676626 0.000000 4 O 4.599962 4.266382 6.292640 0.000000 5 N 5.073708 3.506376 6.083464 2.957325 0.000000 6 N 2.560116 5.326226 8.705706 3.094925 4.810746 7 N 5.960682 4.643095 6.400542 2.824647 1.353460 8 N 7.159174 4.713563 5.975959 4.773248 2.188183 9 N 9.348065 12.813718 15.748124 9.486532 11.058284 10 C 3.851082 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107463 6.372450 2.392301 3.829913 12 C 3.663051 2.940563 6.368702 2.407079 1.449611 13 C 5.014759 2.369928 4.133583 2.419605 2.855135 14 C 3.920885 4.115638 6.398764 2.823809 5.019490 15 C 1.745062 4.151742 7.838947 3.014580 4.311796 16 C 5.234196 1.352264 3.588337 3.734375 3.369426 17 C 6.251245 3.613616 3.610499 2.745962 3.613206 18 C 2.534357 6.247089 9.962881 4.363019 5.655958 19 C 6.542502 2.333222 2.343790 4.864660 4.395082 20 C 7.399937 4.108187 2.353817 4.133899 4.586472 21 C 5.942788 3.576604 5.813236 4.189466 1.340495 22 C 1.715573 6.006518 10.146876 5.111285 5.867796 23 C 7.497608 3.587480 1.341089 4.989521 4.889868 24 C 3.981632 7.621978 11.115705 5.148885 6.606558 25 C 7.097828 5.188442 6.301249 4.033037 2.089245 26 C 4.705682 8.724107 12.422731 6.530625 7.788839 27 C 4.968923 8.020758 11.039458 4.835786 6.609079 28 C 6.079666 9.992263 13.521483 7.446430 8.794561 29 C 6.287191 9.381883 12.256319 6.007716 7.764781 30 C 6.759470 10.288284 13.446802 7.222753 8.784577 31 C 8.190513 11.681145 14.707385 8.451161 10.022787 32 H 2.775304 2.360465 6.080004 3.304452 4.075758 33 H 3.334616 3.904130 7.419230 2.568590 2.075250 34 H 3.345907 2.317153 6.386581 3.352810 2.059628 35 H 4.387933 4.966732 6.945271 2.534295 5.202380 36 H 4.787614 3.925369 5.467886 3.116185 5.151502 37 H 3.827572 4.629691 7.092740 3.850180 5.928581 38 H 5.212952 4.584244 6.350787 0.972465 2.488917 39 H 6.458362 4.491678 4.493329 2.328564 3.847890 40 H 6.948921 2.570449 2.608363 5.836198 5.085221 41 H 8.352751 5.191101 2.597613 4.752798 5.392157 42 H 5.822802 3.152415 5.825088 4.845597 2.128041 43 H 2.452463 6.815574 11.105591 6.150851 6.683281 44 H 8.043909 6.190507 6.756437 4.633804 3.130097 45 H 4.439358 8.714704 12.667049 7.041150 8.081370 46 H 4.898131 7.387216 10.111247 3.882059 5.891244 47 H 6.780327 10.858665 14.518047 8.493230 9.731059 48 H 7.108234 9.845349 12.366726 6.148167 8.025876 6 7 8 9 10 6 N 0.000000 7 N 5.130197 0.000000 8 N 6.979860 2.254800 0.000000 9 N 7.612526 10.697608 12.767535 0.000000 10 C 3.203325 2.980937 4.424064 10.334115 0.000000 11 C 2.491409 4.471366 5.864629 10.046105 1.558379 12 C 3.550893 2.430184 3.603346 10.352896 1.548996 13 C 4.652130 3.361868 4.203269 11.780111 1.536037 14 C 3.034508 5.407020 6.926096 10.127848 2.553808 15 C 1.297412 4.929550 6.487559 8.869533 2.546973 16 C 5.509438 4.205283 4.389357 12.885670 2.574316 17 C 5.475698 3.644495 4.510110 12.167475 2.548398 18 C 1.379280 6.026970 7.802352 6.864838 4.411133 19 C 6.842315 5.099511 4.859804 14.184071 3.864225 20 C 6.815212 4.634874 4.968080 13.523721 3.842647 21 C 6.048912 2.199934 1.323592 12.300422 3.533912 22 C 2.314152 6.502276 7.984867 7.766181 4.791639 23 C 7.380611 5.253435 5.111348 14.449551 4.328439 24 C 2.458194 6.738519 8.669351 5.389345 5.515866 25 C 6.440592 1.321886 1.355359 11.802389 4.085026 26 C 3.736011 7.974102 9.820876 4.831786 6.818721 27 C 2.841279 6.461547 8.565920 4.832362 5.546684 28 C 4.873810 8.820743 10.747252 3.509321 7.911940 29 C 4.223878 7.475243 9.609338 3.509806 6.840840 30 C 5.069603 8.599260 10.651689 2.595181 7.922390 31 C 6.470750 9.730204 11.798273 1.159990 9.243865 32 H 3.327940 4.961094 5.978712 10.940100 2.140779 33 H 2.963429 2.720344 4.198943 9.367609 2.164664 34 H 3.990534 3.305011 3.917095 10.997063 2.197729 35 H 2.808308 5.334498 7.110448 9.347008 2.829892 36 H 4.068557 5.512304 6.830493 11.091504 2.771282 37 H 3.275042 6.411620 7.883649 10.194429 3.500352 38 H 3.769280 1.992705 4.082582 9.652320 1.934924 39 H 5.246853 3.540247 4.826725 11.463728 2.713360 40 H 7.577844 5.922280 5.387353 15.027096 4.725781 41 H 7.554696 5.218436 5.569653 13.929747 4.711382 42 H 6.374800 3.227741 2.152807 12.896445 3.924948 43 H 3.356706 7.350392 8.732248 7.730811 5.807799 44 H 7.161861 2.101101 2.150378 12.001098 4.923961 45 H 4.091002 8.430764 10.130967 5.633760 7.125986 46 H 2.472331 5.646464 7.817313 5.650043 4.743978 47 H 5.836487 9.801790 11.668850 3.492021 8.899849 48 H 4.856296 7.559716 9.748069 3.492520 7.153809 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075598 0.000000 15 C 1.507521 2.900490 3.870881 2.495283 0.000000 16 C 3.167045 3.088358 1.393887 3.838208 4.492067 17 C 3.566958 3.638553 1.394847 3.628178 4.912571 18 C 3.672774 4.411368 5.890096 4.293256 2.217667 19 C 4.447828 4.387817 2.448940 4.861246 5.831791 20 C 4.744535 4.798095 2.438510 4.689347 6.168513 21 C 4.829741 2.528403 3.456376 6.032851 5.413938 22 C 3.915464 4.550942 6.181930 4.770539 2.436321 23 C 5.075480 5.073378 2.792502 5.193766 6.529323 24 C 4.940980 5.523130 7.020981 5.352683 3.585935 25 C 5.612395 3.475132 4.082722 6.531258 6.171736 26 C 6.160037 6.702662 8.326465 6.588462 4.722507 27 C 5.225783 5.709737 7.008738 5.442074 4.126388 28 C 7.353889 7.816244 9.424182 7.674006 5.972474 29 C 6.587163 6.980074 8.277201 6.709947 5.511084 30 C 7.538243 7.937824 9.403593 7.727627 6.302779 31 C 8.918949 9.261436 10.705318 9.041627 7.719889 32 H 1.093373 2.820525 2.635028 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184079 2.624484 34 H 2.746387 1.088996 2.863279 4.224672 3.072187 35 H 2.167523 4.191355 3.541634 1.090540 2.755535 36 H 2.171110 4.245546 2.704473 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424209 2.713719 3.780615 3.754824 39 H 3.754475 3.880302 2.130390 3.633513 4.938753 40 H 5.160771 5.067976 3.424295 5.641882 6.474507 41 H 5.625569 5.706120 3.422494 5.392034 7.024177 42 H 4.987898 2.864176 3.752747 6.272068 5.568968 43 H 4.950324 5.421566 7.181494 5.813794 3.495962 44 H 6.467541 4.458241 4.880704 7.254564 7.021164 45 H 6.338574 6.920444 8.607295 6.861668 4.845984 46 H 4.582743 5.062516 6.147610 4.727565 3.726326 47 H 8.289237 8.742009 10.415481 8.629891 6.866072 48 H 7.054316 7.379560 8.512977 7.064494 6.144269 16 17 18 19 20 16 C 0.000000 17 C 2.370030 0.000000 18 C 6.630497 6.796655 0.000000 19 C 1.383863 2.783039 7.992239 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512029 4.146744 6.838807 4.231517 4.779837 22 C 6.655485 7.280579 1.367523 8.010894 8.550741 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900458 7.769711 1.475712 9.253983 9.142554 25 C 4.684217 4.172526 7.311521 5.295706 4.835366 26 C 9.124040 9.134248 2.510025 10.489319 10.501495 27 C 8.073578 7.529093 2.484007 9.380060 8.907226 28 C 10.313298 10.122983 3.780484 11.671273 11.503098 29 C 9.392346 8.694615 3.763632 10.680610 10.061099 30 C 10.434852 9.928077 4.269693 11.759585 11.305320 31 C 11.782576 11.147449 5.704861 13.092294 12.514231 32 H 2.751664 3.850946 4.310081 3.981707 4.821161 33 H 4.138221 4.472346 3.619468 5.461279 5.724320 34 H 2.923703 4.160187 4.698450 4.202707 5.157789 35 H 4.564608 3.834068 4.109978 5.586499 4.990252 36 H 3.376041 3.006300 5.356500 4.162983 3.855165 37 H 4.557569 4.631627 4.321695 5.525998 5.585398 38 H 3.997471 2.872515 4.912979 5.045494 4.186858 39 H 3.350781 1.082977 6.587296 3.865981 2.145394 40 H 2.151584 3.865424 8.647362 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413246 4.633339 7.090274 4.059832 5.146830 43 H 7.572762 8.317649 2.212348 8.917907 9.574971 44 H 5.568691 4.711564 8.037492 6.063700 5.265602 45 H 9.261987 9.535342 2.740331 10.627871 10.875428 46 H 7.296590 6.558266 2.673216 8.560912 7.928046 47 H 11.252679 11.158001 4.654811 12.618308 12.535832 48 H 9.717661 8.765321 4.630806 10.952080 10.099495 21 22 23 24 25 21 C 0.000000 22 C 6.887656 0.000000 23 C 4.793456 8.844206 0.000000 24 C 7.842679 2.537908 9.783346 0.000000 25 C 2.091263 7.715987 5.337625 8.015522 0.000000 26 C 8.968353 3.031607 11.090590 1.400527 9.218753 27 C 7.911499 3.763482 9.721499 1.400276 7.722521 28 C 9.998750 4.411699 12.189115 2.421695 10.037688 29 C 9.059233 4.946478 10.951836 2.422008 8.677704 30 C 10.040638 5.207962 12.127605 2.794165 9.793305 31 C 11.272604 6.619175 13.399297 4.229356 10.873846 32 H 4.832715 4.221127 4.846489 5.693969 5.970460 33 H 3.238991 3.841482 6.110581 4.617079 3.884518 34 H 2.644549 4.518949 5.146544 5.956954 4.136226 35 H 6.343376 4.880550 5.735457 4.918465 6.513517 36 H 6.019929 5.791783 4.337652 6.413282 6.495697 37 H 6.910563 4.657054 5.955721 5.393457 7.551913 38 H 3.704740 5.656208 5.087459 5.588545 3.184607 39 H 4.596139 7.261511 3.369174 7.389678 4.183253 40 H 4.721936 8.516109 2.161383 9.973622 6.026184 41 H 5.584346 9.420552 2.144243 9.811922 5.309293 42 H 1.080325 6.935347 4.875549 8.213273 3.150623 43 H 7.626663 1.079884 9.814448 2.942686 8.520562 44 H 3.135518 8.553118 5.900932 8.605639 1.080409 45 H 9.184084 2.744610 11.344264 2.162193 9.659254 46 H 7.221709 4.025471 8.807194 2.146568 6.913588 47 H 10.898906 5.074873 13.184651 3.404355 11.000242 48 H 9.326587 5.884770 11.093078 3.404982 8.707108 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803860 6.149266 8.073750 7.527733 8.391017 33 H 5.757249 4.827855 6.831827 6.066419 6.965074 34 H 7.023131 6.362159 8.230363 7.672225 8.516983 35 H 6.212282 4.762117 7.163625 5.942678 7.048663 36 H 7.669787 6.422920 8.738822 7.661587 8.736424 37 H 6.492535 5.654609 7.606965 6.901238 7.786395 38 H 6.948028 5.177578 7.789645 6.253884 7.489186 39 H 8.782715 6.971054 9.663699 8.043912 9.336453 40 H 11.150945 10.207265 12.381631 11.535071 12.558636 41 H 11.193664 9.449168 12.122512 10.524421 11.819335 42 H 9.270615 8.448113 10.383206 9.653468 10.557799 43 H 2.929507 4.299334 4.257942 5.300042 5.282923 44 H 9.812618 8.162101 10.524270 8.998175 10.153017 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279442 3.311498 0.000000 34 H 9.881277 2.593544 1.778255 0.000000 35 H 8.298010 3.058455 4.283616 4.731033 0.000000 36 H 10.024119 2.492618 4.743878 4.530637 1.775885 37 H 9.105296 2.474386 4.898077 4.856641 1.774421 38 H 8.656176 4.034877 2.572569 3.479095 3.481419 39 H 10.486857 4.306813 4.508515 4.617309 3.519990 40 H 13.918057 4.511800 6.141405 4.678096 6.462060 41 H 12.964689 5.797135 6.571476 6.157615 5.546163 42 H 11.838008 4.756413 3.632105 2.540627 6.742259 43 H 6.622845 5.156465 4.671860 5.293199 5.938653 44 H 11.138379 6.907503 4.774781 5.187891 7.120395 45 H 4.583639 6.828260 6.011980 7.076053 6.644567 46 H 4.597385 5.589709 4.282832 5.827179 3.960513 47 H 2.675786 8.947617 7.746421 9.088399 8.163711 48 H 2.675810 8.059886 6.517155 8.175285 6.187978 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979979 4.815646 0.000000 39 H 3.152205 4.691207 2.393734 0.000000 40 H 4.970877 6.179646 6.022948 4.948343 0.000000 41 H 4.520049 6.286697 4.733833 2.493972 4.298048 42 H 6.246006 7.042922 4.522100 5.254199 4.318615 43 H 6.830372 5.623675 6.644694 8.319346 9.355842 44 H 7.183409 8.308057 3.708461 4.557875 6.825095 45 H 7.949723 6.655212 7.500008 9.294445 11.201733 46 H 5.631390 5.100122 4.218992 5.944181 9.440421 47 H 9.706768 8.492939 8.835920 10.724544 13.291408 48 H 7.931980 7.348936 6.309256 8.009169 11.863823 41 42 43 44 45 41 H 0.000000 42 H 6.042052 0.000000 43 H 10.463756 7.606387 0.000000 44 H 5.539902 4.166540 9.360677 0.000000 45 H 11.637185 9.364441 2.295319 10.334846 0.000000 46 H 8.426023 7.827577 4.765940 7.323097 4.294904 47 H 13.175538 11.236762 4.714738 11.497076 2.454856 48 H 10.459984 10.014401 6.315972 8.904365 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833758 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9420468796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8999295866 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.77D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2221 2130. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3121 594. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000549 -0.000003466 -0.000002289 2 9 0.000000385 -0.000002274 -0.000000386 3 9 -0.000000330 0.000001989 0.000000449 4 8 -0.000000255 0.000001667 0.000000605 5 7 0.000000211 -0.000000863 0.000003216 6 7 0.000000112 -0.000000414 -0.000001626 7 7 0.000000036 0.000000634 0.000004121 8 7 0.000000267 -0.000000757 0.000005648 9 7 -0.000000261 0.000001929 -0.000000600 10 6 -0.000000022 0.000000187 0.000000137 11 6 0.000000033 -0.000000406 -0.000001755 12 6 0.000000246 -0.000001311 0.000001488 13 6 -0.000000101 0.000000675 0.000000259 14 6 -0.000000270 0.000001144 -0.000003057 15 6 0.000000115 -0.000001224 -0.000001816 16 6 0.000000094 -0.000000567 -0.000000008 17 6 -0.000000436 0.000002400 0.000000544 18 6 0.000000272 -0.000001525 -0.000001755 19 6 0.000000022 -0.000000179 0.000000025 20 6 -0.000000483 0.000002867 0.000000665 21 6 0.000000310 -0.000001677 0.000004174 22 6 0.000000509 -0.000003191 -0.000002182 23 6 -0.000000259 0.000001574 0.000000365 24 6 0.000000079 -0.000000794 -0.000001532 25 6 0.000000023 0.000000563 0.000005551 26 6 0.000000264 -0.000001731 -0.000002004 27 6 -0.000000156 0.000000869 -0.000000816 28 6 0.000000162 -0.000001016 -0.000001831 29 6 -0.000000208 0.000001564 -0.000000532 30 6 -0.000000062 0.000000628 -0.000001064 31 6 -0.000000480 0.000001275 -0.000000651 32 1 0.000000188 -0.000001386 -0.000002155 33 1 0.000000301 -0.000001476 0.000001608 34 1 0.000000457 -0.000002569 0.000001101 35 1 -0.000000429 0.000002166 -0.000002713 36 1 -0.000000371 0.000001734 -0.000003035 37 1 -0.000000214 0.000000699 -0.000004412 38 1 -0.000000274 0.000001784 0.000001924 39 1 -0.000000570 0.000003377 0.000000789 40 1 0.000000201 -0.000001171 -0.000000190 41 1 -0.000000705 0.000004201 0.000000949 42 1 0.000000562 -0.000002849 0.000003732 43 1 0.000000699 -0.000004342 -0.000002316 44 1 -0.000000135 0.000001624 0.000006547 45 1 0.000000473 -0.000003044 -0.000002594 46 1 -0.000000297 0.000001626 -0.000000459 47 1 0.000000255 -0.000001817 -0.000002127 48 1 -0.000000510 0.000002876 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006547 RMS 0.000001800 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 0.000000042 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= -2.27D-12 DEPred=-9.66D-12 R= 2.35D-01 Trust test= 2.35D-01 RLast= 1.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00299 0.00370 0.00501 0.00507 0.00570 Eigenvalues --- 0.00834 0.01016 0.01205 0.01509 0.01514 Eigenvalues --- 0.01725 0.01857 0.01925 0.02084 0.02102 Eigenvalues --- 0.02151 0.02166 0.02180 0.02196 0.02206 Eigenvalues --- 0.02214 0.02222 0.02231 0.02246 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02323 0.02481 Eigenvalues --- 0.02517 0.02622 0.02793 0.03691 0.03981 Eigenvalues --- 0.05022 0.05179 0.05317 0.05522 0.05622 Eigenvalues --- 0.05701 0.06007 0.06400 0.06540 0.06965 Eigenvalues --- 0.08197 0.08433 0.08443 0.09335 0.12304 Eigenvalues --- 0.14649 0.15151 0.15514 0.15903 0.15979 Eigenvalues --- 0.15988 0.16001 0.16006 0.16009 0.16014 Eigenvalues --- 0.16044 0.16110 0.16183 0.16482 0.16741 Eigenvalues --- 0.17353 0.19614 0.21587 0.22109 0.22216 Eigenvalues --- 0.22878 0.23162 0.23281 0.24086 0.24096 Eigenvalues --- 0.24649 0.24865 0.24941 0.25023 0.25118 Eigenvalues --- 0.25684 0.25888 0.26406 0.27012 0.28018 Eigenvalues --- 0.28793 0.29573 0.30119 0.31628 0.31923 Eigenvalues --- 0.32724 0.33306 0.33735 0.34509 0.34525 Eigenvalues --- 0.34599 0.34714 0.34886 0.35033 0.35249 Eigenvalues --- 0.35492 0.35497 0.35580 0.35618 0.35674 Eigenvalues --- 0.35760 0.35808 0.36067 0.36078 0.36598 Eigenvalues --- 0.37165 0.40725 0.41773 0.42350 0.42701 Eigenvalues --- 0.43002 0.43758 0.44347 0.46094 0.46662 Eigenvalues --- 0.46775 0.47001 0.47647 0.47886 0.48030 Eigenvalues --- 0.48435 0.49327 0.50079 0.50643 0.52277 Eigenvalues --- 0.52599 0.53745 0.55726 0.56581 0.61417 Eigenvalues --- 0.63954 0.67740 1.33712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-4.80050164D-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: 0.67887 0.32113 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000346 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 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 0.00000 -0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 -0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 0.00000 0.00000 2.53429 R5 2.65830 -0.00000 -0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 -0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 -0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 0.00000 -0.00000 0.00000 0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 -0.00000 0.00000 0.00000 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63406 0.00000 0.00000 -0.00000 -0.00000 2.63406 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 -0.00000 0.00000 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 -0.00000 0.00000 2.04551 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 2.64661 -0.00000 -0.00000 0.00000 -0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 -0.00000 -0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 -0.00000 0.00000 0.00000 1.56198 A2 1.87496 -0.00000 -0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 -0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 -0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 -0.00000 -0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 0.00000 0.00000 -0.00000 0.00000 1.79123 A9 1.87558 0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 0.00000 0.00000 -0.00000 -0.00000 1.91077 A14 1.92111 0.00000 -0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 -0.00000 0.00000 0.00000 1.96070 A17 1.85604 -0.00000 -0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 -0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 -0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 -0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 0.00000 -0.00000 0.00000 0.00000 1.90042 A25 1.94867 -0.00000 -0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 0.00000 -0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 -0.00000 0.00000 0.00000 2.14468 A28 2.10705 0.00000 -0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91847 -0.00000 -0.00000 -0.00000 -0.00000 1.91847 A33 1.90018 0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 0.00000 -0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 0.00000 0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 0.00000 0.00000 -0.00000 0.00000 2.11334 A38 2.18401 -0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 -0.00000 0.00000 0.00000 2.15859 A42 2.13257 -0.00000 -0.00000 0.00000 0.00000 2.13257 A43 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A44 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A45 2.00376 -0.00000 -0.00000 0.00000 -0.00000 2.00376 A46 2.07385 -0.00000 -0.00000 0.00000 -0.00000 2.07385 A47 2.20548 0.00000 0.00000 -0.00000 0.00000 2.20548 A48 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 A49 2.11168 -0.00000 -0.00000 -0.00000 -0.00000 2.11168 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12003 -0.00000 -0.00000 0.00000 0.00000 2.12003 A53 2.09686 -0.00000 0.00000 -0.00000 -0.00000 2.09686 A54 1.92756 -0.00000 -0.00000 -0.00000 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-3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 0.00000 0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.636536D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763097 -1.701431 2.596211 2 9 0 -3.549694 -0.999424 1.766635 3 9 0 -6.991875 -0.956884 -1.398868 4 8 0 -0.814832 0.236328 -1.265767 5 7 0 -2.119051 2.019097 0.700580 6 7 0 1.555736 -1.052735 0.249913 7 7 0 -1.848853 2.725707 -0.421716 8 7 0 -3.658638 3.572116 0.623461 9 7 0 8.633006 0.990631 -1.670362 10 6 0 -1.514117 -0.222435 -0.134669 11 6 0 -0.878728 -1.580937 0.288765 12 6 0 -1.367044 0.817489 1.003890 13 6 0 -2.998751 -0.433056 -0.467699 14 6 0 -0.818897 -2.561912 -0.886634 15 6 0 0.489461 -1.408490 0.897814 16 6 0 -3.943045 -0.805906 0.487400 17 6 0 -3.470901 -0.247737 -1.767056 18 6 0 2.658964 -0.984292 1.074908 19 6 0 -5.286149 -0.988207 0.208264 20 6 0 -4.810067 -0.420041 -2.100273 21 6 0 -3.203630 2.529744 1.300459 22 6 0 2.417500 -1.300425 2.383294 23 6 0 -5.695414 -0.787371 -1.100582 24 6 0 3.954001 -0.573949 0.498519 25 6 0 -2.799192 3.644532 -0.422056 26 6 0 5.152195 -0.726480 1.207421 27 6 0 3.990396 -0.016981 -0.785707 28 6 0 6.357602 -0.323712 0.655659 29 6 0 5.190411 0.387288 -1.349029 30 6 0 6.379635 0.236301 -0.627161 31 6 0 7.625817 0.653196 -1.204223 32 1 0 -1.530259 -1.997718 1.061594 33 1 0 -0.312873 1.081551 1.107267 34 1 0 -1.734986 0.429379 1.952523 35 1 0 -0.160210 -2.178889 -1.666828 36 1 0 -1.815023 -2.714671 -1.308644 37 1 0 -0.436370 -3.527142 -0.546776 38 1 0 -1.012604 1.183156 -1.366225 39 1 0 -2.758065 0.032907 -2.532525 40 1 0 -5.983066 -1.274492 0.985453 41 1 0 -5.163977 -0.273748 -3.113427 42 1 0 -3.612951 2.120632 2.212701 43 1 0 3.102403 -1.307230 3.218166 44 1 0 -2.866858 4.390494 -1.200674 45 1 0 5.152727 -1.174127 2.194962 46 1 0 3.064093 0.097092 -1.336017 47 1 0 7.280625 -0.446599 1.210549 48 1 0 5.210055 0.820191 -2.342713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755260 4.676626 0.000000 4 O 4.599961 4.266382 6.292640 0.000000 5 N 5.073708 3.506377 6.083465 2.957324 0.000000 6 N 2.560116 5.326228 8.705705 3.094925 4.810749 7 N 5.960681 4.643097 6.400544 2.824647 1.353460 8 N 7.159174 4.713565 5.975961 4.773247 2.188183 9 N 9.348065 12.813721 15.748124 9.486533 11.058292 10 C 3.851082 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107462 6.372450 2.392301 3.829914 12 C 3.663050 2.940564 6.368702 2.407079 1.449611 13 C 5.014760 2.369928 4.133583 2.419605 2.855135 14 C 3.920885 4.115636 6.398762 2.823810 5.019490 15 C 1.745063 4.151742 7.838947 3.014579 4.311796 16 C 5.234197 1.352264 3.588337 3.734375 3.369427 17 C 6.251245 3.613616 3.610499 2.745963 3.613206 18 C 2.534357 6.247091 9.962881 4.363018 5.655960 19 C 6.542503 2.333222 2.343790 4.864661 4.395084 20 C 7.399937 4.108187 2.353817 4.133899 4.586473 21 C 5.942789 3.576606 5.813237 4.189466 1.340495 22 C 1.715573 6.006520 10.146876 5.111284 5.867797 23 C 7.497609 3.587480 1.341089 4.989521 4.889869 24 C 3.981632 7.621981 11.115705 5.148886 6.606563 25 C 7.097827 5.188444 6.301252 4.033036 2.089245 26 C 4.705683 8.724110 12.422731 6.530625 7.788844 27 C 4.968923 8.020761 11.039458 4.835787 6.609084 28 C 6.079666 9.992265 13.521483 7.446431 8.794567 29 C 6.287191 9.381885 12.256319 6.007717 7.764788 30 C 6.759470 10.288287 13.446802 7.222754 8.784584 31 C 8.190513 11.681148 14.707385 8.451162 10.022795 32 H 2.775305 2.360464 6.080004 3.304452 4.075758 33 H 3.334615 3.904130 7.419231 2.568590 2.075250 34 H 3.345908 2.317153 6.386581 3.352810 2.059628 35 H 4.387933 4.966730 6.945268 2.534295 5.202380 36 H 4.787614 3.925366 5.467883 3.116186 5.151502 37 H 3.827572 4.629689 7.092738 3.850181 5.928581 38 H 5.212950 4.584244 6.350788 0.972465 2.488916 39 H 6.458362 4.491678 4.493329 2.328564 3.847890 40 H 6.948923 2.570449 2.608363 5.836198 5.085223 41 H 8.352751 5.191101 2.597613 4.752798 5.392157 42 H 5.822803 3.152417 5.825089 4.845597 2.128041 43 H 2.452463 6.815576 11.105592 6.150850 6.683283 44 H 8.043908 6.190510 6.756441 4.633804 3.130097 45 H 4.439358 8.714707 12.667050 7.041150 8.081374 46 H 4.898131 7.387218 10.111247 3.882060 5.891249 47 H 6.780327 10.858668 14.518047 8.493230 9.731065 48 H 7.108234 9.845352 12.366726 6.148169 8.025883 6 7 8 9 10 6 N 0.000000 7 N 5.130198 0.000000 8 N 6.979862 2.254800 0.000000 9 N 7.612526 10.697615 12.767544 0.000000 10 C 3.203325 2.980937 4.424065 10.334117 0.000000 11 C 2.491409 4.471366 5.864630 10.046104 1.558379 12 C 3.550895 2.430184 3.603346 10.352903 1.548996 13 C 4.652131 3.361869 4.203270 11.780113 1.536037 14 C 3.034507 5.407020 6.926096 10.127845 2.553808 15 C 1.297412 4.929550 6.487560 8.869533 2.546973 16 C 5.509439 4.205285 4.389359 12.885672 2.574316 17 C 5.475698 3.644496 4.510110 12.167476 2.548399 18 C 1.379280 6.026972 7.802355 6.864838 4.411134 19 C 6.842316 5.099513 4.859807 14.184072 3.864225 20 C 6.815212 4.634875 4.968081 13.523721 3.842647 21 C 6.048914 2.199934 1.323592 12.300431 3.533912 22 C 2.314152 6.502276 7.984868 7.766181 4.791639 23 C 7.380611 5.253437 5.111351 14.449551 4.328439 24 C 2.458194 6.738522 8.669356 5.389345 5.515868 25 C 6.440594 1.321886 1.355359 11.802398 4.085027 26 C 3.736011 7.974105 9.820881 4.831786 6.818722 27 C 2.841279 6.461552 8.565926 4.832362 5.546685 28 C 4.873810 8.820748 10.747258 3.509321 7.911942 29 C 4.223878 7.475249 9.609345 3.509806 6.840842 30 C 5.069603 8.599265 10.651696 2.595181 7.922392 31 C 6.470750 9.730211 11.798282 1.159990 9.243867 32 H 3.327940 4.961094 5.978712 10.940099 2.140779 33 H 2.963432 2.720344 4.198943 9.367617 2.164664 34 H 3.990537 3.305011 3.917096 10.997070 2.197729 35 H 2.808307 5.334499 7.110448 9.347005 2.829892 36 H 4.068556 5.512305 6.830493 11.091502 2.771282 37 H 3.275041 6.411620 7.883650 10.194425 3.500352 38 H 3.769281 1.992705 4.082582 9.652323 1.934924 39 H 5.246853 3.540247 4.826725 11.463728 2.713360 40 H 7.577844 5.922283 5.387356 15.027098 4.725781 41 H 7.554695 5.218437 5.569654 13.929746 4.711382 42 H 6.374803 3.227741 2.152807 12.896455 3.924948 43 H 3.356706 7.350392 8.732249 7.730812 5.807799 44 H 7.161863 2.101101 2.150378 12.001106 4.923961 45 H 4.091002 8.430767 10.130971 5.633760 7.125987 46 H 2.472331 5.646469 7.817318 5.650043 4.743980 47 H 5.836487 9.801795 11.668857 3.492021 8.899851 48 H 4.856296 7.559722 9.748076 3.492520 7.153811 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910869 3.075597 0.000000 15 C 1.507521 2.900491 3.870882 2.495283 0.000000 16 C 3.167045 3.088358 1.393887 3.838207 4.492067 17 C 3.566958 3.638553 1.394847 3.628178 4.912571 18 C 3.672774 4.411371 5.890096 4.293256 2.217667 19 C 4.447828 4.387818 2.448940 4.861243 5.831792 20 C 4.744535 4.798095 2.438510 4.689346 6.168513 21 C 4.829741 2.528403 3.456377 6.032850 5.413939 22 C 3.915464 4.550943 6.181931 4.770539 2.436321 23 C 5.075480 5.073378 2.792502 5.193764 6.529323 24 C 4.940980 5.523135 7.020982 5.352681 3.585935 25 C 5.612395 3.475132 4.082723 6.531259 6.171736 26 C 6.160036 6.702666 8.326466 6.588460 4.722507 27 C 5.225783 5.709742 7.008739 5.442072 4.126388 28 C 7.353889 7.816249 9.424183 7.674004 5.972474 29 C 6.587164 6.980080 8.277203 6.709945 5.511084 30 C 7.538243 7.937829 9.403595 7.727624 6.302779 31 C 8.918949 9.261442 10.705320 9.041625 7.719889 32 H 1.093373 2.820524 2.635028 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184080 2.624484 34 H 2.746387 1.088996 2.863279 4.224671 3.072188 35 H 2.167523 4.191356 3.541633 1.090540 2.755535 36 H 2.171110 4.245545 2.704472 1.092564 3.447494 37 H 2.163683 4.706011 4.018137 1.092475 2.726296 38 H 3.224457 2.424209 2.713719 3.780616 3.754823 39 H 3.754475 3.880302 2.130390 3.633513 4.938753 40 H 5.160770 5.067976 3.424295 5.641879 6.474507 41 H 5.625569 5.706120 3.422494 5.392034 7.024177 42 H 4.987898 2.864176 3.752747 6.272068 5.568970 43 H 4.950324 5.421568 7.181494 5.813794 3.495962 44 H 6.467541 4.458241 4.880705 7.254565 7.021164 45 H 6.338574 6.920447 8.607296 6.861667 4.845984 46 H 4.582744 5.062521 6.147611 4.727564 3.726326 47 H 8.289237 8.742014 10.415483 8.629889 6.866072 48 H 7.054316 7.379566 8.512979 7.064492 6.144269 16 17 18 19 20 16 C 0.000000 17 C 2.370030 0.000000 18 C 6.630499 6.796655 0.000000 19 C 1.383863 2.783039 7.992240 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512031 4.146744 6.838811 4.231519 4.779837 22 C 6.655487 7.280579 1.367523 8.010895 8.550741 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900460 7.769711 1.475712 9.253984 9.142554 25 C 4.684219 4.172526 7.311523 5.295709 4.835368 26 C 9.124041 9.134248 2.510025 10.489320 10.501495 27 C 8.073580 7.529093 2.484006 9.380061 8.907226 28 C 10.313300 10.122983 3.780484 11.671274 11.503098 29 C 9.392348 8.694615 3.763632 10.680611 10.061098 30 C 10.434853 9.928077 4.269693 11.759586 11.305320 31 C 11.782578 11.147449 5.704861 13.092295 12.514230 32 H 2.751663 3.850946 4.310081 3.981707 4.821162 33 H 4.138222 4.472346 3.619471 5.461280 5.724320 34 H 2.923703 4.160187 4.698454 4.202707 5.157789 35 H 4.564606 3.834067 4.109977 5.586497 4.990250 36 H 3.376039 3.006300 5.356500 4.162980 3.855164 37 H 4.557568 4.631627 4.321693 5.525996 5.585397 38 H 3.997471 2.872516 4.912979 5.045495 4.186859 39 H 3.350781 1.082977 6.587296 3.865981 2.145394 40 H 2.151584 3.865424 8.647363 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413247 4.633338 7.090278 4.059833 5.146829 43 H 7.572764 8.317649 2.212348 8.917908 9.574971 44 H 5.568693 4.711565 8.037494 6.063703 5.265604 45 H 9.261988 9.535342 2.740331 10.627872 10.875428 46 H 7.296592 6.558266 2.673215 8.560913 7.928046 47 H 11.252681 11.158001 4.654811 12.618309 12.535832 48 H 9.717663 8.765321 4.630805 10.952081 10.099495 21 22 23 24 25 21 C 0.000000 22 C 6.887658 0.000000 23 C 4.793457 8.844206 0.000000 24 C 7.842684 2.537908 9.783347 0.000000 25 C 2.091263 7.715987 5.337627 8.015525 0.000000 26 C 8.968359 3.031607 11.090590 1.400527 9.218757 27 C 7.911505 3.763482 9.721499 1.400276 7.722526 28 C 9.998757 4.411699 12.189116 2.421695 10.037693 29 C 9.059240 4.946478 10.951836 2.422007 8.677710 30 C 10.040646 5.207962 12.127606 2.794165 9.793312 31 C 11.272613 6.619175 13.399297 4.229356 10.873853 32 H 4.832715 4.221127 4.846489 5.693969 5.970460 33 H 3.238991 3.841484 6.110582 4.617085 3.884518 34 H 2.644549 4.518952 5.146544 5.956959 4.136226 35 H 6.343376 4.880550 5.735454 4.918464 6.513518 36 H 6.019929 5.791783 4.337650 6.413281 6.495698 37 H 6.910563 4.657054 5.955719 5.393454 7.551913 38 H 3.704740 5.656207 5.087460 5.588546 3.184607 39 H 4.596138 7.261510 3.369174 7.389678 4.183253 40 H 4.721938 8.516111 2.161383 9.973623 6.026187 41 H 5.584346 9.420553 2.144243 9.811922 5.309294 42 H 1.080325 6.935350 4.875550 8.213279 3.150623 43 H 7.626665 1.079884 9.814449 2.942686 8.520562 44 H 3.135518 8.553118 5.900935 8.605641 1.080409 45 H 9.184089 2.744610 11.344265 2.162193 9.659258 46 H 7.221715 4.025470 8.807194 2.146568 6.913593 47 H 10.898914 5.074873 13.184651 3.404355 11.000248 48 H 9.326595 5.884770 11.093078 3.404982 8.707115 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803859 6.149266 8.073749 7.527733 8.391017 33 H 5.757254 4.827861 6.831834 6.066426 6.965081 34 H 7.023136 6.362164 8.230369 7.672231 8.516990 35 H 6.212281 4.762116 7.163623 5.942676 7.048661 36 H 7.669786 6.422919 8.738820 7.661585 8.736423 37 H 6.492532 5.654606 7.606962 6.901234 7.786391 38 H 6.948029 5.177580 7.789646 6.253886 7.489188 39 H 8.782715 6.971054 9.663699 8.043912 9.336453 40 H 11.150947 10.207266 12.381632 11.535073 12.558638 41 H 11.193663 9.449167 12.122512 10.524420 11.819334 42 H 9.270621 8.448120 10.383213 9.653475 10.557807 43 H 2.929508 4.299334 4.257942 5.300042 5.282923 44 H 9.812622 8.162105 10.524275 8.998180 10.153022 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279449 3.311497 0.000000 34 H 9.881284 2.593543 1.778255 0.000000 35 H 8.298007 3.058455 4.283617 4.731034 0.000000 36 H 10.024116 2.492618 4.743879 4.530636 1.775885 37 H 9.105291 2.474386 4.898078 4.856640 1.774421 38 H 8.656178 4.034877 2.572568 3.479095 3.481419 39 H 10.486857 4.306814 4.508515 4.617308 3.519990 40 H 13.918059 4.511800 6.141405 4.678096 6.462057 41 H 12.964688 5.797136 6.571477 6.157615 5.546161 42 H 11.838017 4.756413 3.632105 2.540627 6.742259 43 H 6.622845 5.156465 4.671861 5.293202 5.938653 44 H 11.138386 6.907503 4.774781 5.187891 7.120396 45 H 4.583639 6.828259 6.011984 7.076058 6.644566 46 H 4.597385 5.589709 4.282838 5.827184 3.960512 47 H 2.675785 8.947617 7.746427 9.088405 8.163709 48 H 2.675810 8.059886 6.517163 8.175291 6.187976 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979981 4.815646 0.000000 39 H 3.152206 4.691208 2.393734 0.000000 40 H 4.970873 6.179644 6.022949 4.948343 0.000000 41 H 4.520049 6.286696 4.733834 2.493972 4.298048 42 H 6.246005 7.042921 4.522099 5.254199 4.318617 43 H 6.830372 5.623674 6.644693 8.319345 9.355844 44 H 7.183411 8.308058 3.708461 4.557875 6.825098 45 H 7.949721 6.655209 7.500009 9.294445 11.201735 46 H 5.631389 5.100120 4.218994 5.944181 9.440422 47 H 9.706766 8.492935 8.835922 10.724544 13.291410 48 H 7.931978 7.348933 6.309259 8.009169 11.863825 41 42 43 44 45 41 H 0.000000 42 H 6.042052 0.000000 43 H 10.463757 7.606390 0.000000 44 H 5.539904 4.166540 9.360677 0.000000 45 H 11.637184 9.364447 2.295320 10.334848 0.000000 46 H 8.426023 7.827582 4.765939 7.323101 4.294904 47 H 13.175537 11.236770 4.714738 11.497081 2.454856 48 H 10.459983 10.014409 6.315972 8.904372 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833757 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9418264449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8997091582 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 2075. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2831 855. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2075. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3094 1657. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 1 cycles NFock= 1 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 0.000000555 -0.000003476 -0.000002299 2 9 0.000000411 -0.000002179 -0.000000428 3 9 -0.000000350 0.000002124 0.000000540 4 8 -0.000000299 0.000001578 0.000000568 5 7 0.000000326 -0.000000864 0.000003256 6 7 0.000000181 -0.000000320 -0.000001638 7 7 -0.000000261 0.000000404 0.000003911 8 7 0.000000326 -0.000000671 0.000005662 9 7 -0.000000414 0.000002176 -0.000000430 10 6 0.000000005 0.000000207 0.000000155 11 6 0.000000032 -0.000000417 -0.000001790 12 6 0.000000270 -0.000001305 0.000001514 13 6 -0.000000061 0.000000603 0.000000212 14 6 -0.000000278 0.000001142 -0.000003053 15 6 0.000000071 -0.000001337 -0.000001768 16 6 0.000000069 -0.000000632 0.000000107 17 6 -0.000000435 0.000002276 0.000000469 18 6 0.000000321 -0.000001507 -0.000001722 19 6 0.000000010 -0.000000027 0.000000049 20 6 -0.000000505 0.000002820 0.000000680 21 6 0.000000411 -0.000001529 0.000004309 22 6 0.000000516 -0.000003253 -0.000002252 23 6 -0.000000258 0.000001570 0.000000305 24 6 0.000000055 -0.000000861 -0.000001565 25 6 0.000000048 0.000000543 0.000005540 26 6 0.000000194 -0.000001804 -0.000002057 27 6 -0.000000162 0.000000794 -0.000000773 28 6 0.000000137 -0.000001016 -0.000001682 29 6 -0.000000335 0.000001603 -0.000000576 30 6 -0.000000115 0.000000651 -0.000001030 31 6 -0.000000166 0.000001196 -0.000000855 32 1 0.000000180 -0.000001372 -0.000002139 33 1 0.000000322 -0.000001504 0.000001585 34 1 0.000000464 -0.000002550 0.000001124 35 1 -0.000000414 0.000002161 -0.000002718 36 1 -0.000000375 0.000001752 -0.000003036 37 1 -0.000000228 0.000000698 -0.000004407 38 1 -0.000000286 0.000001798 0.000001892 39 1 -0.000000554 0.000003320 0.000000776 40 1 0.000000192 -0.000001105 -0.000000170 41 1 -0.000000705 0.000004186 0.000000958 42 1 0.000000599 -0.000002816 0.000003770 43 1 0.000000688 -0.000004342 -0.000002321 44 1 -0.000000165 0.000001602 0.000006522 45 1 0.000000485 -0.000003057 -0.000002607 46 1 -0.000000278 0.000001604 -0.000000478 47 1 0.000000277 -0.000001778 -0.000002109 48 1 -0.000000500 0.000002912 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006522 RMS 0.000001799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000772 RMS 0.000000218 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 201 209 255 DE= 6.82D-11 DEPred=-1.64D-12 R=-4.17D+01 Trust test=-4.17D+01 RLast= 6.21D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00315 0.00430 0.00454 0.00520 0.00761 Eigenvalues --- 0.00829 0.01012 0.01219 0.01497 0.01559 Eigenvalues --- 0.01721 0.01871 0.02012 0.02100 0.02132 Eigenvalues --- 0.02153 0.02167 0.02188 0.02199 0.02211 Eigenvalues --- 0.02213 0.02221 0.02242 0.02254 0.02257 Eigenvalues --- 0.02278 0.02286 0.02311 0.02367 0.02482 Eigenvalues --- 0.02517 0.02724 0.03684 0.03928 0.04388 Eigenvalues --- 0.05105 0.05299 0.05410 0.05522 0.05625 Eigenvalues --- 0.05702 0.06018 0.06444 0.06599 0.07694 Eigenvalues --- 0.08279 0.08434 0.08787 0.09352 0.12438 Eigenvalues --- 0.14667 0.15211 0.15543 0.15918 0.15983 Eigenvalues --- 0.15994 0.16001 0.16007 0.16009 0.16014 Eigenvalues --- 0.16044 0.16112 0.16202 0.16483 0.17104 Eigenvalues --- 0.18358 0.19849 0.21624 0.22118 0.22218 Eigenvalues --- 0.22877 0.23168 0.23284 0.24087 0.24116 Eigenvalues --- 0.24657 0.24868 0.25014 0.25122 0.25528 Eigenvalues --- 0.25880 0.26145 0.26556 0.27664 0.28032 Eigenvalues --- 0.28842 0.29580 0.30401 0.31631 0.31970 Eigenvalues --- 0.32776 0.33325 0.33703 0.34509 0.34526 Eigenvalues --- 0.34599 0.34714 0.34886 0.35037 0.35248 Eigenvalues --- 0.35491 0.35498 0.35579 0.35618 0.35673 Eigenvalues --- 0.35759 0.35807 0.36066 0.36078 0.36580 Eigenvalues --- 0.37167 0.40754 0.41747 0.42360 0.42730 Eigenvalues --- 0.43012 0.43742 0.44338 0.46094 0.46660 Eigenvalues --- 0.46767 0.46997 0.47647 0.47884 0.48026 Eigenvalues --- 0.48400 0.49297 0.50074 0.50599 0.52286 Eigenvalues --- 0.52607 0.53732 0.55725 0.56566 0.61413 Eigenvalues --- 0.63911 0.67542 1.33709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-7.44790206D-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= 3.14816722D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003350 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63406 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 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0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 -0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 -0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 0.00000 0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 -0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18401 0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 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0.00000 0.00000 0.00000 0.00933 D104 -3.11917 -0.00000 0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 -0.00000 0.00000 -0.00001 -0.00001 3.13280 D106 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D107 -0.00719 -0.00000 0.00000 -0.00000 -0.00000 -0.00720 D108 3.13695 0.00000 0.00000 0.00000 0.00000 3.13695 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 3.12347 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01142 0.00000 0.00000 0.00000 0.00000 -0.01142 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 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.119499D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763090 -1.701478 2.596194 2 9 0 -3.549679 -0.999395 1.766649 3 9 0 -6.991894 -0.956840 -1.398817 4 8 0 -0.814837 0.236299 -1.265795 5 7 0 -2.119020 2.019090 0.700558 6 7 0 1.555731 -1.052753 0.249905 7 7 0 -1.848838 2.725689 -0.421749 8 7 0 -3.658597 3.572120 0.623455 9 7 0 8.632987 0.990717 -1.670315 10 6 0 -1.514113 -0.222451 -0.134686 11 6 0 -0.878732 -1.580957 0.288748 12 6 0 -1.367017 0.817479 1.003865 13 6 0 -2.998753 -0.433059 -0.467698 14 6 0 -0.818906 -2.561931 -0.886651 15 6 0 0.489457 -1.408519 0.897800 16 6 0 -3.943042 -0.805886 0.487415 17 6 0 -3.470914 -0.247749 -1.767053 18 6 0 2.658958 -0.984316 1.074902 19 6 0 -5.286151 -0.988171 0.208296 20 6 0 -4.810086 -0.420038 -2.100252 21 6 0 -3.203584 2.529751 1.300453 22 6 0 2.417493 -1.300466 2.383284 23 6 0 -5.695427 -0.787344 -1.100548 24 6 0 3.953993 -0.573957 0.498522 25 6 0 -2.799170 3.644521 -0.422079 26 6 0 5.152184 -0.726470 1.207432 27 6 0 3.990389 -0.016986 -0.785703 28 6 0 6.357588 -0.323681 0.655680 29 6 0 5.190401 0.387304 -1.349015 30 6 0 6.379622 0.236336 -0.627137 31 6 0 7.625802 0.653258 -1.204187 32 1 0 -1.530268 -1.997734 1.061576 33 1 0 -0.312843 1.081535 1.107225 34 1 0 -1.734949 0.429377 1.952504 35 1 0 -0.160212 -2.178914 -1.666842 36 1 0 -1.815032 -2.714681 -1.308666 37 1 0 -0.436390 -3.527166 -0.546792 38 1 0 -1.012606 1.183127 -1.366258 39 1 0 -2.758083 0.032878 -2.532532 40 1 0 -5.983063 -1.274436 0.985496 41 1 0 -5.164006 -0.273751 -3.113405 42 1 0 -3.612891 2.120650 2.212707 43 1 0 3.102393 -1.307278 3.218158 44 1 0 -2.866846 4.390476 -1.200702 45 1 0 5.152716 -1.174118 2.194973 46 1 0 3.064089 0.097074 -1.336020 47 1 0 7.280610 -0.446553 1.210577 48 1 0 5.210046 0.820211 -2.342698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447588 0.000000 3 F 8.755248 4.676626 0.000000 4 O 4.599977 4.266382 6.292639 0.000000 5 N 5.073719 3.506363 6.083455 2.957326 0.000000 6 N 2.560116 5.326215 8.705710 3.094930 4.810728 7 N 5.960701 4.643080 6.400523 2.824647 1.353460 8 N 7.159180 4.713545 5.975946 4.773252 2.188183 9 N 9.348064 12.813689 15.748130 9.486525 11.058221 10 C 3.851088 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107468 6.372452 2.392302 3.829914 12 C 3.663060 2.940558 6.368699 2.407079 1.449612 13 C 5.014756 2.369928 4.133582 2.419605 2.855133 14 C 3.920880 4.115658 6.398782 2.823802 5.019490 15 C 1.745062 4.151734 7.838946 3.014589 4.311793 16 C 5.234186 1.352264 3.588337 3.734375 3.369417 17 C 6.251243 3.613616 3.610499 2.745963 3.613209 18 C 2.534357 6.247072 9.962880 4.363028 5.655940 19 C 6.542490 2.333222 2.343790 4.864660 4.395072 20 C 7.399931 4.108187 2.353817 4.133898 4.586471 21 C 5.942790 3.576590 5.813232 4.189471 1.340496 22 C 1.715573 6.006498 10.146868 5.111299 5.867791 23 C 7.497598 3.587481 1.341089 4.989520 4.889860 24 C 3.981633 7.621958 11.115707 5.148890 6.606527 25 C 7.097843 5.188424 6.301227 4.033039 2.089244 26 C 4.705683 8.724083 12.422731 6.530629 7.788802 27 C 4.968923 8.020738 11.039464 4.835787 6.609044 28 C 6.079666 9.992236 13.521484 7.446430 8.794515 29 C 6.287191 9.381860 12.256326 6.007713 7.764736 30 C 6.759469 10.288259 13.446806 7.222750 8.784527 31 C 8.190512 11.681117 14.707390 8.451155 10.022729 32 H 2.775303 2.360472 6.079996 3.304452 4.075762 33 H 3.334639 3.904128 7.419228 2.568588 2.075251 34 H 3.345905 2.317149 6.386581 3.352810 2.059628 35 H 4.387927 4.966750 6.945299 2.534291 5.202379 36 H 4.787611 3.925400 5.467909 3.116170 5.151502 37 H 3.827564 4.629708 7.092754 3.850176 5.928582 38 H 5.212971 4.584239 6.350780 0.972465 2.488919 39 H 6.458365 4.491678 4.493329 2.328564 3.847897 40 H 6.948906 2.570449 2.608363 5.836197 5.085207 41 H 8.352747 5.191101 2.597613 4.752798 5.392158 42 H 5.822795 3.152403 5.825093 4.845602 2.128041 43 H 2.452463 6.815551 11.105580 6.150866 6.683277 44 H 8.043927 6.190488 6.756408 4.633807 3.130097 45 H 4.439359 8.714681 12.667047 7.041156 8.081337 46 H 4.898131 7.387200 10.111254 3.882059 5.891215 47 H 6.780327 10.858637 14.518047 8.493230 9.731010 48 H 7.108234 9.845327 12.366736 6.148161 8.025829 6 7 8 9 10 6 N 0.000000 7 N 5.130189 0.000000 8 N 6.979843 2.254800 0.000000 9 N 7.612527 10.697556 12.767461 0.000000 10 C 3.203319 2.980935 4.424066 10.334097 0.000000 11 C 2.491409 4.471366 5.864630 10.046106 1.558379 12 C 3.550870 2.430184 3.603346 10.352842 1.548996 13 C 4.652129 3.361860 4.203269 11.780102 1.536037 14 C 3.034515 5.407016 6.926099 10.127869 2.553808 15 C 1.297412 4.929554 6.487555 8.869534 2.546973 16 C 5.509433 4.205269 4.389345 12.885654 2.574316 17 C 5.475702 3.644490 4.510116 12.167481 2.548398 18 C 1.379280 6.026967 7.802334 6.864838 4.411129 19 C 6.842313 5.099493 4.859788 14.184061 3.864225 20 C 6.815218 4.634864 4.968082 13.523731 3.842647 21 C 6.048890 2.199934 1.323592 12.300346 3.533915 22 C 2.314152 6.502285 7.984858 7.766180 4.791639 23 C 7.380614 5.253419 5.111339 14.449553 4.328439 24 C 2.458194 6.738502 8.669319 5.389345 5.515858 25 C 6.440583 1.321886 1.355359 11.802330 4.085026 26 C 3.736013 7.974080 9.820833 4.831786 6.818711 27 C 2.841277 6.461525 8.565885 4.832362 5.546672 28 C 4.873811 8.820711 10.747198 3.509321 7.911928 29 C 4.223877 7.475210 9.609290 3.509806 6.840826 30 C 5.069604 8.599222 10.651633 2.595181 7.922376 31 C 6.470751 9.730158 11.798207 1.159990 9.243848 32 H 3.327941 4.961095 5.978713 10.940102 2.140779 33 H 2.963402 2.720347 4.198943 9.367543 2.164664 34 H 3.990505 3.305011 3.917094 10.997001 2.197729 35 H 2.808313 5.334496 7.110454 9.347028 2.829894 36 H 4.068562 5.512294 6.830497 11.091523 2.771280 37 H 3.275056 6.411618 7.883651 10.194468 3.500352 38 H 3.769283 1.992707 4.082587 9.652302 1.934924 39 H 5.246860 3.540249 4.826740 11.463740 2.713360 40 H 7.577840 5.922260 5.387330 15.027082 4.725781 41 H 7.554705 5.218428 5.569659 13.929767 4.711382 42 H 6.374773 3.227741 2.152806 12.896362 3.924952 43 H 3.356705 7.350404 8.732239 7.730810 5.807800 44 H 7.161857 2.101101 2.150378 12.001045 4.923959 45 H 4.091005 8.430747 10.130927 5.633760 7.125980 46 H 2.472327 5.646447 7.817288 5.650043 4.743967 47 H 5.836489 9.801756 11.668791 3.492021 8.899837 48 H 4.856295 7.559678 9.748020 3.492520 7.153794 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910868 3.075606 0.000000 15 C 1.507521 2.900484 3.870880 2.495284 0.000000 16 C 3.167048 3.088355 1.393887 3.838226 4.492062 17 C 3.566955 3.638555 1.394847 3.628181 4.912572 18 C 3.672774 4.411347 5.890093 4.293262 2.217667 19 C 4.447831 4.387814 2.448940 4.861266 5.831788 20 C 4.744534 4.798096 2.438510 4.689355 6.168514 21 C 4.829742 2.528403 3.456380 6.032856 5.413931 22 C 3.915463 4.550934 6.181926 4.770540 2.436321 23 C 5.075482 5.073376 2.792502 5.193782 6.529321 24 C 4.940981 5.523098 7.020977 5.352692 3.585935 25 C 5.612395 3.475132 4.082716 6.531257 6.171738 26 C 6.160039 6.702626 8.326459 6.588476 4.722509 27 C 5.225781 5.709701 7.008733 5.442082 4.126387 28 C 7.353892 7.816201 9.424175 7.674023 5.972476 29 C 6.587162 6.980031 8.277195 6.709959 5.511083 30 C 7.538243 7.937777 9.403586 7.727643 6.302780 31 C 8.918950 9.261385 10.705310 9.041646 7.719889 32 H 1.093373 2.820533 2.635021 2.149406 2.110281 33 H 2.842358 1.091646 3.462440 4.184075 2.624483 34 H 2.746386 1.088996 2.863281 4.224673 3.072172 35 H 2.167523 4.191351 3.541648 1.090540 2.755534 36 H 2.171110 4.245547 2.704481 1.092564 3.447495 37 H 2.163683 4.706011 4.018141 1.092475 2.726299 38 H 3.224458 2.424210 2.713715 3.780609 3.754834 39 H 3.754470 3.880305 2.130390 3.633506 4.938756 40 H 5.160776 5.067971 3.424295 5.641906 6.474503 41 H 5.625567 5.706121 3.422494 5.392039 7.024179 42 H 4.987899 2.864176 3.752755 6.272077 5.568956 43 H 4.950324 5.421560 7.181489 5.813794 3.495962 44 H 6.467540 4.458241 4.880695 7.254561 7.021169 45 H 6.338579 6.920413 8.607290 6.861684 4.845987 46 H 4.582739 5.062484 6.147607 4.727567 3.726324 47 H 8.289240 8.741965 10.415474 8.629910 6.866074 48 H 7.054313 7.379515 8.512972 7.064504 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630488 6.796659 0.000000 19 C 1.383863 2.783039 7.992232 0.000000 20 C 2.756205 1.390714 8.135517 2.424625 0.000000 21 C 3.512023 4.146754 6.838782 4.231509 4.779844 22 C 6.655473 7.280580 1.367523 8.010882 8.550740 23 C 2.364916 2.384082 8.635226 1.385969 1.384973 24 C 7.900448 7.769716 1.475712 9.253976 9.142560 25 C 4.684201 4.172524 7.311515 5.295685 4.835358 26 C 9.124026 9.134252 2.510025 10.489309 10.501500 27 C 8.073568 7.529100 2.484006 9.380054 8.907236 28 C 10.313283 10.122987 3.780484 11.671262 11.503104 29 C 9.392335 8.694621 3.763632 10.680604 10.061109 30 C 10.434838 9.928082 4.269693 11.759576 11.305329 31 C 11.782561 11.147454 5.704861 13.092284 12.514240 32 H 2.751661 3.850935 4.310082 3.981703 4.821150 33 H 4.138220 4.472347 3.619445 5.461277 5.724319 34 H 2.923702 4.160190 4.698418 4.202706 5.157791 35 H 4.564628 3.834083 4.109981 5.586525 4.990272 36 H 3.376067 3.006296 5.356505 4.163012 3.855171 37 H 4.557582 4.631625 4.321707 5.526014 5.585401 38 H 3.997466 2.872512 4.912988 5.045487 4.186854 39 H 3.350781 1.082977 6.587305 3.865981 2.145394 40 H 2.151584 3.865424 8.647352 1.082440 3.409944 41 H 3.839248 2.163307 8.901998 3.399854 1.083114 42 H 3.413245 4.633353 7.090240 4.059832 5.146843 43 H 7.572747 8.317650 2.212348 8.917891 9.574968 44 H 5.568672 4.711558 8.037492 6.063675 5.265588 45 H 9.261974 9.535345 2.740331 10.627860 10.875432 46 H 7.296583 6.558274 2.673216 8.560909 7.928057 47 H 11.252663 11.158005 4.654811 12.618296 12.535838 48 H 9.717651 8.765328 4.630805 10.952075 10.099507 21 22 23 24 25 21 C 0.000000 22 C 6.887641 0.000000 23 C 4.793455 8.844198 0.000000 24 C 7.842640 2.537908 9.783346 0.000000 25 C 2.091263 7.715992 5.337607 8.015502 0.000000 26 C 8.968305 3.031606 11.090588 1.400527 9.218725 27 C 7.911458 3.763483 9.721502 1.400276 7.722497 28 C 9.998691 4.411698 12.189114 2.421695 10.037650 29 C 9.059181 4.946478 10.951840 2.422007 8.677668 30 C 10.040578 5.207962 12.127607 2.794165 9.793263 31 C 11.272535 6.619174 13.399299 4.229356 10.873793 32 H 4.832719 4.221126 4.846481 5.693970 5.970459 33 H 3.238990 3.841482 6.110579 4.617040 3.884520 34 H 2.644548 4.518927 5.146545 5.956912 4.136226 35 H 6.343381 4.880548 5.735483 4.918473 6.513519 36 H 6.019937 5.791784 4.337673 6.413289 6.495691 37 H 6.910566 4.657057 5.955732 5.393477 7.551912 38 H 3.704745 5.656225 5.087452 5.588546 3.184611 39 H 4.596153 7.261517 3.369174 7.389689 4.183260 40 H 4.721922 8.516092 2.161383 9.973611 6.026158 41 H 5.584355 9.420555 2.144243 9.811934 5.309288 42 H 1.080325 6.935320 4.875556 8.213226 3.150622 43 H 7.626647 1.079884 9.814438 2.942687 8.520569 44 H 3.135517 8.553129 5.900908 8.605626 1.080409 45 H 9.184039 2.744608 11.344261 2.162193 9.659231 46 H 7.221678 4.025472 8.807199 2.146568 6.913572 47 H 10.898843 5.074871 13.184649 3.404355 11.000201 48 H 9.326535 5.884771 11.093084 3.404982 8.707069 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803863 6.149264 8.073753 7.527732 8.391018 33 H 5.757208 4.827808 6.831777 6.066364 6.965017 34 H 7.023084 6.362115 8.230310 7.672175 8.516929 35 H 6.212294 4.762124 7.163639 5.942689 7.048677 36 H 7.669800 6.422924 8.738837 7.661595 8.736438 37 H 6.492562 5.654627 7.606997 6.901262 7.786426 38 H 6.948027 5.177574 7.789638 6.253873 7.489175 39 H 8.782725 6.971066 9.663710 8.043925 9.336465 40 H 11.150931 10.207256 12.381615 11.535061 12.558623 41 H 11.193675 9.449183 12.122526 10.524439 11.819351 42 H 9.270556 8.448066 10.383138 9.653409 10.557731 43 H 2.929505 4.299336 4.257940 5.300043 5.282923 44 H 9.812599 8.162084 10.524240 8.998145 10.152981 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797706 0.000000 33 H 8.279379 3.311511 0.000000 34 H 9.881218 2.593552 1.778255 0.000000 35 H 8.298027 3.058455 4.283605 4.731030 0.000000 36 H 10.024134 2.492619 4.743875 4.530645 1.775885 37 H 9.105331 2.474385 4.898077 4.856642 1.774421 38 H 8.656160 4.034877 2.572569 3.479095 3.481414 39 H 10.486869 4.306800 4.508516 4.617312 3.519997 40 H 13.918043 4.511799 6.141402 4.678094 6.462088 41 H 12.964707 5.797123 6.571476 6.157618 5.546182 42 H 11.837931 4.756418 3.632103 2.540626 6.742266 43 H 6.622844 5.156464 4.671863 5.293178 5.938650 44 H 11.138333 6.907501 4.774783 5.187891 7.120396 45 H 4.583639 6.828265 6.011946 7.076010 6.644579 46 H 4.597385 5.589705 4.282789 5.827142 3.960515 47 H 2.675785 8.947621 7.746371 9.088345 8.163727 48 H 2.675809 8.059884 6.517098 8.175235 6.187988 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979964 4.815642 0.000000 39 H 3.152185 4.691198 2.393733 0.000000 40 H 4.970912 6.179667 6.022941 4.948343 0.000000 41 H 4.520049 6.286697 4.733829 2.493973 4.298048 42 H 6.246022 7.042927 4.522104 5.254216 4.318608 43 H 6.830373 5.623676 6.644713 8.319353 9.355821 44 H 7.183399 8.308055 3.708464 4.557879 6.825065 45 H 7.949738 6.655239 7.500011 9.294454 11.201718 46 H 5.631388 5.100132 4.218988 5.944194 9.440415 47 H 9.706786 8.492974 8.835913 10.724554 13.291391 48 H 7.931986 7.348959 6.309242 8.009182 11.863815 41 42 43 44 45 41 H 0.000000 42 H 6.042068 0.000000 43 H 10.463757 7.606357 0.000000 44 H 5.539891 4.166540 9.360692 0.000000 45 H 11.637194 9.364384 2.295313 10.334829 0.000000 46 H 8.426040 7.827540 4.765943 7.323087 4.294904 47 H 13.175551 11.236688 4.714735 11.497042 2.454856 48 H 10.460004 10.014343 6.315974 8.904332 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627199 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9431891487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9010718336 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.000000 0.000002 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 3.44D-15 for 3311. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3311. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3447 3026. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 3 cycles NFock= 3 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 0.000000584 -0.000003429 -0.000002306 2 9 0.000000406 -0.000002310 -0.000000336 3 9 -0.000000368 0.000001916 0.000000398 4 8 -0.000000352 0.000001801 0.000000604 5 7 0.000000284 -0.000000903 0.000003495 6 7 -0.000000394 -0.000000661 -0.000001535 7 7 -0.000000090 0.000000493 0.000004363 8 7 -0.000000019 -0.000000551 0.000005500 9 7 -0.000000649 0.000001680 -0.000000467 10 6 -0.000000129 0.000000187 0.000000187 11 6 0.000000087 -0.000000562 -0.000001744 12 6 0.000000146 -0.000001204 0.000001513 13 6 -0.000000155 0.000000681 0.000000294 14 6 -0.000000293 0.000001208 -0.000002961 15 6 0.000000525 -0.000000973 -0.000002092 16 6 0.000000154 -0.000000477 -0.000000395 17 6 -0.000000296 0.000002445 0.000000737 18 6 0.000000099 -0.000001410 -0.000001895 19 6 0.000000047 -0.000000233 -0.000000013 20 6 -0.000000459 0.000002896 0.000000607 21 6 0.000000565 -0.000002243 0.000004110 22 6 0.000000484 -0.000003272 -0.000001898 23 6 -0.000000261 0.000001543 0.000000561 24 6 0.000000078 -0.000000720 -0.000001584 25 6 0.000000201 0.000000884 0.000005358 26 6 0.000000398 -0.000001833 -0.000001879 27 6 -0.000000184 0.000001006 -0.000000860 28 6 0.000000280 -0.000001012 -0.000001936 29 6 -0.000000148 0.000001602 -0.000000530 30 6 0.000000030 0.000000633 -0.000001102 31 6 -0.000000184 0.000001440 -0.000000753 32 1 0.000000237 -0.000001335 -0.000002156 33 1 0.000000232 -0.000001546 0.000001601 34 1 0.000000514 -0.000002500 0.000001070 35 1 -0.000000431 0.000002163 -0.000002729 36 1 -0.000000376 0.000001739 -0.000003033 37 1 -0.000000213 0.000000711 -0.000004405 38 1 -0.000000193 0.000001695 0.000001878 39 1 -0.000000606 0.000003400 0.000000814 40 1 0.000000198 -0.000001207 -0.000000210 41 1 -0.000000730 0.000004205 0.000000914 42 1 0.000000569 -0.000002861 0.000003705 43 1 0.000000740 -0.000004359 -0.000002267 44 1 -0.000000132 0.000001689 0.000006511 45 1 0.000000456 -0.000003062 -0.000002610 46 1 -0.000000324 0.000001657 -0.000000427 47 1 0.000000210 -0.000001877 -0.000002145 48 1 -0.000000540 0.000002864 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006511 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 0.000000528 RMS 0.000000148 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 255 256 DE= -6.05D-11 DEPred=-7.12D-11 R= 8.50D-01 Trust test= 8.50D-01 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00314 0.00443 0.00454 0.00525 0.00778 Eigenvalues --- 0.00859 0.01036 0.01222 0.01497 0.01565 Eigenvalues --- 0.01725 0.01871 0.02022 0.02100 0.02136 Eigenvalues --- 0.02153 0.02167 0.02191 0.02199 0.02212 Eigenvalues --- 0.02214 0.02222 0.02243 0.02255 0.02258 Eigenvalues --- 0.02278 0.02286 0.02313 0.02398 0.02484 Eigenvalues --- 0.02516 0.02728 0.03669 0.03929 0.04793 Eigenvalues --- 0.05168 0.05332 0.05511 0.05614 0.05645 Eigenvalues --- 0.05702 0.06032 0.06442 0.06621 0.07917 Eigenvalues --- 0.08299 0.08434 0.09263 0.09585 0.12493 Eigenvalues --- 0.14668 0.15220 0.15551 0.15918 0.15983 Eigenvalues --- 0.15994 0.16001 0.16008 0.16010 0.16017 Eigenvalues --- 0.16044 0.16113 0.16199 0.16499 0.17162 Eigenvalues --- 0.18603 0.20095 0.21626 0.22118 0.22218 Eigenvalues --- 0.22877 0.23169 0.23283 0.24095 0.24121 Eigenvalues --- 0.24657 0.24868 0.25015 0.25136 0.25603 Eigenvalues --- 0.25879 0.26262 0.26657 0.27925 0.28294 Eigenvalues --- 0.28911 0.29581 0.30903 0.31674 0.32071 Eigenvalues --- 0.32883 0.33388 0.33713 0.34509 0.34525 Eigenvalues --- 0.34599 0.34728 0.34886 0.35041 0.35257 Eigenvalues --- 0.35492 0.35505 0.35589 0.35619 0.35674 Eigenvalues --- 0.35759 0.35808 0.36066 0.36080 0.36592 Eigenvalues --- 0.37164 0.40806 0.41820 0.42377 0.42806 Eigenvalues --- 0.43028 0.43755 0.44343 0.46093 0.46677 Eigenvalues --- 0.46768 0.47002 0.47648 0.47885 0.48055 Eigenvalues --- 0.48490 0.49291 0.50069 0.50685 0.52298 Eigenvalues --- 0.52599 0.53755 0.55737 0.56566 0.61412 Eigenvalues --- 0.63981 0.67747 1.33723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-2.47096941D-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= 3.14210293D-03 Quartic linear search produced a step of -0.22482. 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 3.29769 0.00000 0.00000 -0.00000 0.00000 3.29769 R2 3.24196 0.00000 -0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 -0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 -0.00000 0.00000 0.00000 0.00000 2.94491 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 2.84880 -0.00000 -0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63406 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 -0.00000 0.00000 2.06082 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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 -0.00000 0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 -0.00000 -0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 -0.00000 0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 -0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87558 0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91076 A14 1.92111 0.00000 -0.00000 0.00000 0.00000 1.92111 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 0.00000 -0.00000 0.00000 0.00000 1.96070 A17 1.85604 -0.00000 -0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 -0.00000 -0.00000 0.00000 0.00000 1.89680 A23 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 -0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 -0.00000 -0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 -0.00000 -0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 0.00000 0.00000 -0.00000 0.00000 1.92576 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 -0.00000 -0.00000 -0.00000 -0.00000 1.91847 A33 1.90018 -0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 0.00000 -0.00000 0.00000 0.00000 1.89799 A35 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11334 0.00000 -0.00000 0.00000 0.00000 2.11334 A38 2.18401 -0.00000 -0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06015 0.00000 0.00000 -0.00000 -0.00000 2.06015 A44 2.09044 -0.00000 -0.00000 0.00000 -0.00000 2.09044 A45 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A46 2.07385 -0.00000 0.00000 -0.00000 -0.00000 2.07385 A47 2.20548 0.00000 -0.00000 0.00000 0.00000 2.20548 A48 2.04653 -0.00000 -0.00000 0.00000 -0.00000 2.04653 A49 2.11168 0.00000 0.00000 0.00000 0.00000 2.11168 A50 2.12498 0.00000 0.00000 -0.00000 -0.00000 2.12498 A51 2.06630 -0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12003 0.00000 -0.00000 0.00000 0.00000 2.12003 A53 2.09686 -0.00000 -0.00000 -0.00000 -0.00000 2.09686 A54 1.92756 0.00000 -0.00000 0.00000 0.00000 1.92756 A55 2.14144 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21416 0.00000 0.00000 0.00000 0.00000 2.21416 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A59 2.25126 0.00000 -0.00000 0.00000 0.00000 2.25126 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08399 -0.00000 -0.00000 0.00000 0.00000 2.08399 A62 2.13095 -0.00000 -0.00000 -0.00000 -0.00000 2.13095 A63 2.12093 0.00000 -0.00000 0.00000 0.00000 2.12093 A64 2.08475 -0.00000 -0.00000 -0.00000 -0.00000 2.08475 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00264 -0.00000 -0.00000 -0.00000 -0.00000 2.00263 A67 2.12366 0.00000 0.00000 0.00000 0.00000 2.12366 A68 2.15687 0.00000 0.00000 0.00000 0.00000 2.15687 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 0.00000 -0.00000 -0.00000 -0.00000 2.10180 A71 2.07407 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10749 0.00000 -0.00000 0.00000 0.00000 2.10749 A73 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A74 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A75 2.08853 0.00000 -0.00000 0.00000 0.00000 2.08853 A76 2.09904 -0.00000 -0.00000 -0.00000 -0.00000 2.09904 A77 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A78 2.08828 0.00000 -0.00000 0.00000 0.00000 2.08828 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A81 2.09729 0.00000 0.00000 -0.00000 -0.00000 2.09729 A82 2.09246 0.00000 -0.00000 0.00000 0.00000 2.09246 A83 2.09343 -0.00000 -0.00000 0.00000 0.00000 2.09343 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 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 -2.84308 -0.00000 0.00000 -0.00000 -0.00000 -2.84308 D6 -0.75733 -0.00000 0.00000 -0.00000 -0.00000 -0.75734 D7 1.35588 0.00000 0.00000 -0.00000 -0.00000 1.35588 D8 3.03742 0.00000 0.00000 0.00000 0.00000 3.03742 D9 0.00984 0.00000 0.00000 0.00000 0.00000 0.00984 D10 -1.02798 -0.00000 -0.00000 -0.00000 -0.00001 -1.02798 D11 1.05835 -0.00000 -0.00000 -0.00000 -0.00000 1.05834 D12 3.12150 -0.00000 -0.00000 -0.00000 -0.00000 3.12150 D13 1.97330 -0.00000 -0.00000 -0.00001 -0.00001 1.97330 D14 -2.22356 -0.00000 -0.00000 -0.00000 -0.00001 -2.22356 D15 -0.16040 -0.00000 -0.00000 -0.00000 -0.00001 -0.16041 D16 -0.01601 -0.00000 -0.00000 -0.00000 -0.00000 -0.01601 D17 3.13210 -0.00000 0.00000 -0.00000 -0.00000 3.13210 D18 -3.02900 -0.00000 0.00000 0.00000 0.00000 -3.02900 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 -3.13802 0.00000 0.00000 0.00000 0.00001 -3.13802 D22 0.00216 -0.00000 -0.00000 -0.00000 -0.00000 0.00216 D23 -3.12640 -0.00000 -0.00000 -0.00001 -0.00001 -3.12641 D24 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D25 3.13551 -0.00000 -0.00000 -0.00000 -0.00000 3.13551 D26 0.01437 -0.00000 0.00000 -0.00000 0.00000 0.01437 D27 -3.13407 -0.00000 -0.00000 -0.00000 -0.00000 -3.13407 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 -0.92099 -0.00000 -0.00000 0.00001 0.00000 -0.92099 D31 1.25065 -0.00000 -0.00000 0.00001 0.00000 1.25066 D32 -2.98687 -0.00000 -0.00000 0.00001 0.00000 -2.98687 D33 -2.99179 -0.00000 -0.00000 0.00001 0.00000 -2.99179 D34 -0.82015 -0.00000 -0.00000 0.00001 0.00000 -0.82015 D35 1.22551 -0.00000 -0.00000 0.00001 0.00000 1.22551 D36 1.17503 -0.00000 -0.00000 0.00001 0.00000 1.17504 D37 -2.93651 -0.00000 -0.00000 0.00001 0.00000 -2.93651 D38 -0.89085 -0.00000 -0.00000 0.00001 0.00000 -0.89084 D39 1.23023 -0.00000 -0.00000 0.00000 -0.00000 1.23023 D40 -0.85391 -0.00000 -0.00000 -0.00000 -0.00000 -0.85392 D41 -2.96110 -0.00000 -0.00000 -0.00000 -0.00000 -2.96111 D42 -2.99817 0.00000 -0.00000 0.00000 0.00000 -2.99817 D43 1.20087 0.00000 -0.00000 0.00000 -0.00000 1.20087 D44 -0.90632 0.00000 -0.00000 0.00000 -0.00000 -0.90632 D45 -0.88797 -0.00000 -0.00000 0.00000 -0.00000 -0.88797 D46 -2.97212 -0.00000 -0.00000 -0.00000 -0.00000 -2.97212 D47 1.20388 -0.00000 -0.00000 -0.00000 -0.00000 1.20388 D48 -3.07139 -0.00000 -0.00000 -0.00000 -0.00000 -3.07139 D49 0.06379 -0.00000 -0.00000 0.00000 -0.00000 0.06379 D50 1.14894 -0.00000 -0.00000 -0.00000 -0.00000 1.14894 D51 -1.99907 -0.00000 -0.00000 0.00000 -0.00000 -1.99907 D52 -0.96975 -0.00000 -0.00000 0.00000 -0.00000 -0.96975 D53 2.16542 -0.00000 -0.00000 0.00000 0.00000 2.16542 D54 1.11856 0.00000 -0.00000 0.00001 0.00001 1.11857 D55 -0.98381 0.00000 -0.00000 0.00001 0.00001 -0.98380 D56 -3.07151 0.00000 -0.00000 0.00001 0.00001 -3.07150 D57 -1.07249 -0.00000 -0.00000 0.00001 0.00001 -1.07248 D58 3.10833 -0.00000 -0.00000 0.00001 0.00001 3.10834 D59 1.02063 -0.00000 -0.00000 0.00001 0.00001 1.02064 D60 -3.12412 -0.00000 -0.00000 0.00001 0.00001 -3.12411 D61 1.05670 -0.00000 -0.00000 0.00001 0.00001 1.05670 D62 -1.03101 -0.00000 -0.00000 0.00001 0.00001 -1.03100 D63 1.93003 -0.00000 -0.00000 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-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 -0.00675 D85 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12333 -0.00000 -0.00000 -0.00000 -0.00000 -3.12333 D87 3.13044 0.00000 0.00000 0.00000 0.00001 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92635 0.00000 0.00000 -0.00000 0.00000 -2.92635 D90 0.21688 0.00000 0.00000 -0.00001 -0.00000 0.21687 D91 0.22993 0.00000 0.00000 -0.00001 -0.00001 0.22992 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 -0.00121 -0.00000 -0.00000 0.00000 -0.00000 -0.00121 D96 3.14072 0.00000 -0.00000 0.00000 0.00000 3.14073 D97 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 -0.00000 -0.00000 0.00000 0.00000 3.13897 D101 -3.13063 -0.00000 -0.00000 -0.00000 -0.00001 -3.13064 D102 0.02405 -0.00000 -0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 -0.00000 -0.00000 -0.00000 -0.00000 0.00933 D104 -3.11917 0.00000 0.00000 0.00000 0.00000 -3.11917 D105 3.13280 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00720 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 -0.00000 -0.00000 -0.00000 3.13695 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 3.12347 D112 -0.01142 -0.00000 -0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 -0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 0.00000 -0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.233523D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763091 -1.701483 2.596194 2 9 0 -3.549676 -0.999396 1.766649 3 9 0 -6.991892 -0.956857 -1.398815 4 8 0 -0.814840 0.236306 -1.265796 5 7 0 -2.119025 2.019094 0.700558 6 7 0 1.555730 -1.052739 0.249910 7 7 0 -1.848840 2.725696 -0.421746 8 7 0 -3.658606 3.572119 0.623452 9 7 0 8.632992 0.990691 -1.670324 10 6 0 -1.514114 -0.222445 -0.134687 11 6 0 -0.878731 -1.580951 0.288747 12 6 0 -1.367019 0.817484 1.003864 13 6 0 -2.998754 -0.433057 -0.467697 14 6 0 -0.818899 -2.561923 -0.886653 15 6 0 0.489457 -1.408511 0.897802 16 6 0 -3.943041 -0.805888 0.487416 17 6 0 -3.470917 -0.247748 -1.767051 18 6 0 2.658957 -0.984308 1.074906 19 6 0 -5.286149 -0.988179 0.208297 20 6 0 -4.810088 -0.420043 -2.100251 21 6 0 -3.203593 2.529750 1.300450 22 6 0 2.417493 -1.300468 2.383286 23 6 0 -5.695426 -0.787354 -1.100547 24 6 0 3.953993 -0.573950 0.498526 25 6 0 -2.799174 3.644526 -0.422078 26 6 0 5.152185 -0.726470 1.207433 27 6 0 3.990389 -0.016979 -0.785699 28 6 0 6.357591 -0.323688 0.655679 29 6 0 5.190403 0.387305 -1.349013 30 6 0 6.379625 0.236329 -0.627139 31 6 0 7.625805 0.653241 -1.204192 32 1 0 -1.530268 -1.997730 1.061573 33 1 0 -0.312845 1.081542 1.107224 34 1 0 -1.734950 0.429381 1.952504 35 1 0 -0.160196 -2.178908 -1.666837 36 1 0 -1.815022 -2.714667 -1.308677 37 1 0 -0.436391 -3.527160 -0.546792 38 1 0 -1.012612 1.183133 -1.366261 39 1 0 -2.758086 0.032882 -2.532531 40 1 0 -5.983060 -1.274449 0.985497 41 1 0 -5.164008 -0.273758 -3.113403 42 1 0 -3.612902 2.120645 2.212700 43 1 0 3.102395 -1.307288 3.218159 44 1 0 -2.866849 4.390484 -1.200699 45 1 0 5.152717 -1.174120 2.194974 46 1 0 3.064089 0.097085 -1.336014 47 1 0 7.280612 -0.446567 1.210573 48 1 0 5.210048 0.820211 -2.342696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447587 0.000000 3 F 8.755246 4.676626 0.000000 4 O 4.599984 4.266382 6.292639 0.000000 5 N 5.073728 3.506365 6.083460 2.957326 0.000000 6 N 2.560116 5.326210 8.705707 3.094932 4.810723 7 N 5.960710 4.643085 6.400535 2.824649 1.353460 8 N 7.159189 4.713547 5.975951 4.773250 2.188183 9 N 9.348065 12.813690 15.748133 9.486531 11.058235 10 C 3.851093 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107467 6.372449 2.392302 3.829913 12 C 3.663069 2.940559 6.368702 2.407079 1.449611 13 C 5.014759 2.369928 4.133582 2.419605 2.855133 14 C 3.920876 4.115659 6.398781 2.823801 5.019490 15 C 1.745062 4.151730 7.838943 3.014593 4.311792 16 C 5.234186 1.352264 3.588337 3.734375 3.369419 17 C 6.251245 3.613616 3.610499 2.745962 3.613209 18 C 2.534357 6.247069 9.962879 4.363033 5.655941 19 C 6.542488 2.333222 2.343790 4.864660 4.395075 20 C 7.399932 4.108187 2.353817 4.133898 4.586473 21 C 5.942799 3.576589 5.813233 4.189468 1.340495 22 C 1.715573 6.006497 10.146867 5.111307 5.867799 23 C 7.497597 3.587481 1.341089 4.989520 4.889864 24 C 3.981633 7.621955 11.115707 5.148895 6.606530 25 C 7.097852 5.188429 6.301240 4.033039 2.089245 26 C 4.705683 8.724082 12.422730 6.530635 7.788808 27 C 4.968924 8.020737 11.039465 4.835791 6.609046 28 C 6.079666 9.992236 13.521485 7.446437 8.794524 29 C 6.287192 9.381859 12.256328 6.007718 7.764742 30 C 6.759470 10.288258 13.446808 7.222756 8.784536 31 C 8.190513 11.681117 14.707392 8.451161 10.022741 32 H 2.775305 2.360469 6.079990 3.304451 4.075763 33 H 3.334650 3.904128 7.419230 2.568589 2.075251 34 H 3.345912 2.317149 6.386583 3.352810 2.059628 35 H 4.387918 4.966755 6.945309 2.534295 5.202383 36 H 4.787611 3.925405 5.467907 3.116158 5.151498 37 H 3.827559 4.629703 7.092743 3.850178 5.928581 38 H 5.212981 4.584240 6.350781 0.972465 2.488920 39 H 6.458369 4.491677 4.493329 2.328563 3.847895 40 H 6.948903 2.570449 2.608363 5.836197 5.085212 41 H 8.352748 5.191101 2.597614 4.752797 5.392160 42 H 5.822804 3.152398 5.825087 4.845598 2.128041 43 H 2.452463 6.815551 11.105580 6.150876 6.683290 44 H 8.043936 6.190494 6.756426 4.633808 3.130097 45 H 4.439359 8.714679 12.667046 7.041162 8.081344 46 H 4.898132 7.387197 10.111256 3.882062 5.891214 47 H 6.780328 10.858637 14.518047 8.493237 9.731021 48 H 7.108235 9.845327 12.366739 6.148165 8.025834 6 7 8 9 10 6 N 0.000000 7 N 5.130184 0.000000 8 N 6.979838 2.254800 0.000000 9 N 7.612525 10.697570 12.767481 0.000000 10 C 3.203317 2.980937 4.424064 10.334101 0.000000 11 C 2.491408 4.471367 5.864628 10.046102 1.558379 12 C 3.550865 2.430184 3.603346 10.352850 1.548996 13 C 4.652127 3.361865 4.203267 11.780105 1.536037 14 C 3.034514 5.407017 6.926098 10.127855 2.553808 15 C 1.297412 4.929555 6.487555 8.869533 2.546974 16 C 5.509430 4.205275 4.389346 12.885656 2.574316 17 C 5.475702 3.644496 4.510113 12.167485 2.548398 18 C 1.379280 6.026968 7.802336 6.864838 4.411130 19 C 6.842310 5.099502 4.859792 14.184062 3.864225 20 C 6.815218 4.634872 4.968081 13.523735 3.842647 21 C 6.048885 2.199934 1.323592 12.300363 3.533912 22 C 2.314152 6.502293 7.984867 7.766182 4.791644 23 C 7.380612 5.253429 5.111342 14.449556 4.328439 24 C 2.458194 6.738505 8.669323 5.389345 5.515860 25 C 6.440579 1.321886 1.355359 11.802347 4.085026 26 C 3.736013 7.974085 9.820842 4.831785 6.818714 27 C 2.841276 6.461527 8.565889 4.832362 5.546673 28 C 4.873811 8.820720 10.747211 3.509321 7.911931 29 C 4.223876 7.475215 9.609299 3.509805 6.840828 30 C 5.069603 8.599231 10.651645 2.595181 7.922379 31 C 6.470749 9.730170 11.798223 1.159990 9.243851 32 H 3.327940 4.961097 5.978712 10.940099 2.140779 33 H 2.963396 2.720345 4.198943 9.367552 2.164664 34 H 3.990499 3.305011 3.917095 10.997007 2.197728 35 H 2.808306 5.334503 7.110458 9.347007 2.829899 36 H 4.068559 5.512290 6.830491 11.091505 2.771276 37 H 3.275064 6.411620 7.883648 10.194460 3.500351 38 H 3.769285 1.992709 4.082585 9.652314 1.934924 39 H 5.246862 3.540253 4.826734 11.463746 2.713359 40 H 7.577836 5.922269 5.387336 15.027083 4.725781 41 H 7.554705 5.218437 5.569659 13.929771 4.711382 42 H 6.374768 3.227741 2.152807 12.896380 3.924947 43 H 3.356706 7.350416 8.732254 7.730814 5.807806 44 H 7.161853 2.101101 2.150378 12.001062 4.923961 45 H 4.091005 8.430753 10.130936 5.633760 7.125982 46 H 2.472326 5.646446 7.817288 5.650042 4.743967 47 H 5.836488 9.801767 11.668806 3.492021 8.899840 48 H 4.856293 7.559684 9.748028 3.492520 7.153795 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910868 3.075607 0.000000 15 C 1.507521 2.900483 3.870880 2.495283 0.000000 16 C 3.167047 3.088356 1.393887 3.838227 4.492060 17 C 3.566954 3.638555 1.394847 3.628182 4.912572 18 C 3.672773 4.411347 5.890093 4.293259 2.217667 19 C 4.447829 4.387816 2.448940 4.861266 5.831785 20 C 4.744532 4.798096 2.438510 4.689355 6.168513 21 C 4.829739 2.528403 3.456375 6.032853 5.413930 22 C 3.915464 4.550940 6.181929 4.770535 2.436321 23 C 5.075479 5.073378 2.792502 5.193781 6.529319 24 C 4.940980 5.523099 7.020978 5.352687 3.585935 25 C 5.612395 3.475132 4.082719 6.531258 6.171738 26 C 6.160038 6.702630 8.326461 6.588470 4.722509 27 C 5.225780 5.709701 7.008735 5.442076 4.126387 28 C 7.353890 7.816207 9.424177 7.674014 5.972475 29 C 6.587160 6.980034 8.277198 6.709951 5.511083 30 C 7.538241 7.937783 9.403589 7.727633 6.302779 31 C 8.918947 9.261392 10.705313 9.041634 7.719888 32 H 1.093373 2.820534 2.635018 2.149405 2.110281 33 H 2.842358 1.091646 3.462440 4.184074 2.624482 34 H 2.746385 1.088996 2.863280 4.224673 3.072170 35 H 2.167523 4.191353 3.541658 1.090540 2.755528 36 H 2.171110 4.245544 2.704480 1.092564 3.447494 37 H 2.163683 4.706011 4.018138 1.092475 2.726302 38 H 3.224459 2.424211 2.713715 3.780607 3.754838 39 H 3.754470 3.880304 2.130389 3.633507 4.938758 40 H 5.160773 5.067974 3.424295 5.641905 6.474498 41 H 5.625565 5.706122 3.422494 5.392039 7.024179 42 H 4.987895 2.864176 3.752746 6.272072 5.568954 43 H 4.950324 5.421570 7.181493 5.813789 3.495962 44 H 6.467541 4.458241 4.880700 7.254563 7.021170 45 H 6.338578 6.920417 8.607291 6.861677 4.845987 46 H 4.582737 5.062482 6.147608 4.727563 3.726323 47 H 8.289238 8.741972 10.415476 8.629900 6.866073 48 H 7.054311 7.379518 8.512974 7.064495 6.144266 16 17 18 19 20 16 C 0.000000 17 C 2.370030 0.000000 18 C 6.630487 6.796661 0.000000 19 C 1.383863 2.783039 7.992230 0.000000 20 C 2.756205 1.390715 8.135518 2.424625 0.000000 21 C 3.512020 4.146748 6.838784 4.231508 4.779840 22 C 6.655473 7.280583 1.367523 8.010880 8.550741 23 C 2.364916 2.384082 8.635225 1.385969 1.384973 24 C 7.900447 7.769719 1.475712 9.253975 9.142562 25 C 4.684206 4.172528 7.311516 5.295694 4.835366 26 C 9.124026 9.134255 2.510026 10.489308 10.501502 27 C 8.073568 7.529103 2.484007 9.380054 8.907239 28 C 10.313284 10.122991 3.780484 11.671262 11.503107 29 C 9.392336 8.694625 3.763632 10.680604 10.061112 30 C 10.434839 9.928086 4.269693 11.759577 11.305333 31 C 11.782563 11.147458 5.704861 13.092286 12.514244 32 H 2.751657 3.850931 4.310082 3.981698 4.821145 33 H 4.138220 4.472347 3.619446 5.461278 5.724320 34 H 2.923702 4.160189 4.698416 4.202707 5.157792 35 H 4.564636 3.834096 4.109970 5.586533 4.990285 36 H 3.376070 3.006290 5.356501 4.163014 3.855166 37 H 4.557576 4.631622 4.321711 5.526005 5.585395 38 H 3.997466 2.872510 4.912995 5.045488 4.186853 39 H 3.350781 1.082977 6.587309 3.865981 2.145394 40 H 2.151584 3.865424 8.647348 1.082440 3.409944 41 H 3.839248 2.163307 8.902000 3.399854 1.083114 42 H 3.413237 4.633343 7.090242 4.059824 5.146834 43 H 7.572749 8.317654 2.212349 8.917890 9.574971 44 H 5.568680 4.711565 8.037493 6.063687 5.265600 45 H 9.261973 9.535348 2.740331 10.627858 10.875433 46 H 7.296583 6.558277 2.673215 8.560909 7.928060 47 H 11.252664 11.158008 4.654811 12.618296 12.535840 48 H 9.717652 8.765332 4.630805 10.952077 10.099511 21 22 23 24 25 21 C 0.000000 22 C 6.887649 0.000000 23 C 4.793453 8.844198 0.000000 24 C 7.842645 2.537909 9.783347 0.000000 25 C 2.091263 7.716000 5.337617 8.015505 0.000000 26 C 8.968313 3.031607 11.090588 1.400527 9.218732 27 C 7.911461 3.763484 9.721504 1.400276 7.722500 28 C 9.998703 4.411699 12.189115 2.421695 10.037660 29 C 9.059188 4.946480 10.951842 2.422008 8.677675 30 C 10.040589 5.207964 12.127609 2.794165 9.793273 31 C 11.272550 6.619176 13.399301 4.229356 10.873807 32 H 4.832717 4.221127 4.846475 5.693970 5.970460 33 H 3.238991 3.841491 6.110581 4.617042 3.884519 34 H 2.644548 4.518931 5.146546 5.956912 4.136226 35 H 6.343384 4.880537 5.735493 4.918459 6.513526 36 H 6.019932 5.791782 4.337671 6.413282 6.495687 37 H 6.910562 4.657056 5.955723 5.393479 7.551912 38 H 3.704743 5.656235 5.087453 5.588554 3.184611 39 H 4.596147 7.261522 3.369174 7.389693 4.183261 40 H 4.721923 8.516090 2.161383 9.973608 6.026169 41 H 5.584351 9.420557 2.144243 9.811936 5.309296 42 H 1.080325 6.935329 4.875548 8.213230 3.150623 43 H 7.626661 1.079884 9.814439 2.942688 8.520582 44 H 3.135518 8.553137 5.900922 8.605629 1.080409 45 H 9.184048 2.744608 11.344261 2.162193 9.659238 46 H 7.221678 4.025473 8.807201 2.146568 6.913571 47 H 10.898857 5.074872 13.184650 3.404355 11.000213 48 H 9.326542 5.884772 11.093086 3.404982 8.707076 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803863 6.149263 8.073752 7.527731 8.391017 33 H 5.757213 4.827808 6.831784 6.066367 6.965024 34 H 7.023087 6.362114 8.230314 7.672177 8.516933 35 H 6.212278 4.762111 7.163621 5.942674 7.048660 36 H 7.669792 6.422915 8.738826 7.661582 8.736425 37 H 6.492561 5.654630 7.606994 6.901262 7.786423 38 H 6.948036 5.177580 7.789649 6.253881 7.489185 39 H 8.782730 6.971071 9.663715 8.043930 9.336470 40 H 11.150929 10.207255 12.381614 11.535061 12.558623 41 H 11.193678 9.449187 12.122529 10.524443 11.819355 42 H 9.270565 8.448069 10.383150 9.653417 10.557743 43 H 2.929506 4.299338 4.257942 5.300046 5.282926 44 H 9.812605 8.162087 10.524250 8.998152 10.152992 45 H 1.084263 3.402115 2.131756 3.872894 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797704 0.000000 33 H 8.279388 3.311513 0.000000 34 H 9.881224 2.593554 1.778255 0.000000 35 H 8.298008 3.058455 4.283603 4.731031 0.000000 36 H 10.024119 2.492623 4.743871 4.530645 1.775885 37 H 9.105325 2.474381 4.898078 4.856640 1.774421 38 H 8.656171 4.034877 2.572572 3.479097 3.481419 39 H 10.486875 4.306798 4.508515 4.617310 3.520011 40 H 13.918044 4.511793 6.141404 4.678095 6.462095 41 H 12.964712 5.797118 6.571477 6.157618 5.546196 42 H 11.837947 4.756414 3.632105 2.540626 6.742266 43 H 6.622847 5.156466 4.671876 5.293185 5.938637 44 H 11.138348 6.907503 4.774782 5.187891 7.120405 45 H 4.583639 6.828266 6.011953 7.076013 6.644564 46 H 4.597385 5.589704 4.282786 5.827138 3.960506 47 H 2.675785 8.947621 7.746380 9.088350 8.163708 48 H 2.675809 8.059882 6.517100 8.175236 6.187974 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979953 4.815643 0.000000 39 H 3.152176 4.691197 2.393730 0.000000 40 H 4.970915 6.179656 6.022942 4.948343 0.000000 41 H 4.520042 6.286691 4.733828 2.493973 4.298048 42 H 6.246016 7.042920 4.522102 5.254206 4.318603 43 H 6.830370 5.623673 6.644726 8.319359 9.355819 44 H 7.183395 8.308057 3.708464 4.557883 6.825078 45 H 7.949732 6.655239 7.500020 9.294458 11.201715 46 H 5.631379 5.100136 4.218993 5.944199 9.440414 47 H 9.706775 8.492970 8.835924 10.724559 13.291390 48 H 7.931971 7.348958 6.309249 8.009188 11.863816 41 42 43 44 45 41 H 0.000000 42 H 6.042058 0.000000 43 H 10.463761 7.606372 0.000000 44 H 5.539904 4.166540 9.360704 0.000000 45 H 11.637196 9.364394 2.295313 10.334836 0.000000 46 H 8.426044 7.827540 4.765944 7.323087 4.294904 47 H 13.175554 11.236703 4.714737 11.497054 2.454856 48 H 10.460009 10.014351 6.315977 8.904340 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833760 0.0627199 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9428387570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9007214473 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 946. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2273 1747. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 946. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3060 377. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 4 cycles NFock= 4 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 0.000000534 -0.000003423 -0.000002292 2 9 0.000000375 -0.000002236 -0.000000458 3 9 -0.000000352 0.000001985 0.000000434 4 8 -0.000000255 0.000001702 0.000000556 5 7 0.000000345 -0.000000795 0.000003251 6 7 0.000000251 -0.000000558 -0.000001719 7 7 0.000000023 0.000000648 0.000003923 8 7 0.000000313 -0.000000684 0.000005655 9 7 -0.000000239 0.000001974 -0.000000588 10 6 0.000000020 0.000000136 0.000000202 11 6 0.000000008 -0.000000418 -0.000001766 12 6 0.000000123 -0.000001440 0.000001558 13 6 -0.000000035 0.000000684 0.000000200 14 6 -0.000000336 0.000001146 -0.000003046 15 6 0.000000099 -0.000001167 -0.000001787 16 6 0.000000106 -0.000000717 0.000000163 17 6 -0.000000551 0.000002445 0.000000406 18 6 0.000000345 -0.000001482 -0.000001728 19 6 -0.000000067 -0.000000154 -0.000000030 20 6 -0.000000473 0.000002865 0.000000666 21 6 0.000000169 -0.000001650 0.000004168 22 6 0.000000478 -0.000003238 -0.000002252 23 6 -0.000000192 0.000001600 0.000000374 24 6 0.000000038 -0.000000793 -0.000001532 25 6 0.000000032 0.000000482 0.000005645 26 6 0.000000201 -0.000001857 -0.000002038 27 6 -0.000000206 0.000000883 -0.000000717 28 6 0.000000155 -0.000001106 -0.000001674 29 6 -0.000000344 0.000001611 -0.000000624 30 6 -0.000000116 0.000000649 -0.000000996 31 6 -0.000000290 0.000001273 -0.000000774 32 1 0.000000233 -0.000001322 -0.000002071 33 1 0.000000305 -0.000001496 0.000001565 34 1 0.000000461 -0.000002548 0.000001148 35 1 -0.000000452 0.000002190 -0.000002752 36 1 -0.000000385 0.000001712 -0.000003016 37 1 -0.000000184 0.000000709 -0.000004407 38 1 -0.000000192 0.000001811 0.000002008 39 1 -0.000000564 0.000003325 0.000000773 40 1 0.000000208 -0.000001149 -0.000000171 41 1 -0.000000693 0.000004196 0.000000958 42 1 0.000000593 -0.000002832 0.000003768 43 1 0.000000664 -0.000004314 -0.000002318 44 1 -0.000000155 0.000001590 0.000006546 45 1 0.000000493 -0.000003000 -0.000002640 46 1 -0.000000265 0.000001641 -0.000000462 47 1 0.000000282 -0.000001794 -0.000002104 48 1 -0.000000508 0.000002913 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006546 RMS 0.000001801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000049 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= 2.64D-11 DEPred=-7.23D-12 R=-3.65D+00 Trust test=-3.65D+00 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00314 0.00443 0.00454 0.00525 0.00778 Eigenvalues --- 0.00859 0.01036 0.01222 0.01497 0.01565 Eigenvalues --- 0.01725 0.01871 0.02022 0.02100 0.02136 Eigenvalues --- 0.02153 0.02167 0.02191 0.02199 0.02212 Eigenvalues --- 0.02214 0.02222 0.02243 0.02255 0.02258 Eigenvalues --- 0.02278 0.02286 0.02313 0.02398 0.02484 Eigenvalues --- 0.02516 0.02728 0.03669 0.03929 0.04793 Eigenvalues --- 0.05168 0.05332 0.05511 0.05614 0.05645 Eigenvalues --- 0.05702 0.06032 0.06442 0.06621 0.07917 Eigenvalues --- 0.08299 0.08434 0.09263 0.09585 0.12493 Eigenvalues --- 0.14668 0.15220 0.15551 0.15918 0.15983 Eigenvalues --- 0.15994 0.16001 0.16008 0.16010 0.16017 Eigenvalues --- 0.16044 0.16113 0.16199 0.16499 0.17162 Eigenvalues --- 0.18603 0.20095 0.21626 0.22118 0.22218 Eigenvalues --- 0.22877 0.23169 0.23283 0.24095 0.24121 Eigenvalues --- 0.24657 0.24868 0.25015 0.25136 0.25603 Eigenvalues --- 0.25879 0.26262 0.26657 0.27925 0.28294 Eigenvalues --- 0.28911 0.29581 0.30903 0.31674 0.32071 Eigenvalues --- 0.32883 0.33388 0.33713 0.34509 0.34525 Eigenvalues --- 0.34599 0.34728 0.34886 0.35041 0.35257 Eigenvalues --- 0.35492 0.35505 0.35589 0.35619 0.35674 Eigenvalues --- 0.35759 0.35808 0.36066 0.36080 0.36592 Eigenvalues --- 0.37164 0.40806 0.41820 0.42377 0.42806 Eigenvalues --- 0.43028 0.43755 0.44343 0.46093 0.46677 Eigenvalues --- 0.46768 0.47002 0.47648 0.47885 0.48055 Eigenvalues --- 0.48491 0.49291 0.50069 0.50685 0.52298 Eigenvalues --- 0.52599 0.53755 0.55737 0.56566 0.61412 Eigenvalues --- 0.63981 0.67747 1.33723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-4.11921893D-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= 3.14210293D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001470 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 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 -0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63406 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 -0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 -0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91076 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96070 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 -0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 -0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 -0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 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2.11087 A59 2.25126 -0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08399 -0.00000 0.00000 -0.00000 -0.00000 2.08398 A62 2.13095 0.00000 0.00000 0.00000 0.00000 2.13095 A63 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A65 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12366 -0.00000 0.00000 0.00000 0.00000 2.12366 A68 2.15687 -0.00000 0.00000 -0.00000 -0.00000 2.15687 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A71 2.07407 -0.00000 0.00000 -0.00000 -0.00000 2.07407 A72 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A73 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A74 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A75 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A76 2.09904 0.00000 0.00000 -0.00000 -0.00000 2.09904 A77 2.09560 0.00000 0.00000 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0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.026813D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763092 -1.701467 2.596200 2 9 0 -3.549688 -0.999410 1.766641 3 9 0 -6.991886 -0.956850 -1.398843 4 8 0 -0.814833 0.236307 -1.265782 5 7 0 -2.119026 2.019090 0.700569 6 7 0 1.555731 -1.052750 0.249908 7 7 0 -1.848835 2.725693 -0.421733 8 7 0 -3.658599 3.572124 0.623463 9 7 0 8.632986 0.990696 -1.670337 10 6 0 -1.514114 -0.222448 -0.134678 11 6 0 -0.878733 -1.580954 0.288755 12 6 0 -1.367026 0.817477 1.003877 13 6 0 -2.998752 -0.433058 -0.467699 14 6 0 -0.818907 -2.561928 -0.886644 15 6 0 0.489457 -1.408513 0.897805 16 6 0 -3.943044 -0.805894 0.487407 17 6 0 -3.470908 -0.247742 -1.767055 18 6 0 2.658958 -0.984310 1.074904 19 6 0 -5.286151 -0.988183 0.208279 20 6 0 -4.810077 -0.420035 -2.100263 21 6 0 -3.203593 2.529750 1.300460 22 6 0 2.417494 -1.300456 2.383287 23 6 0 -5.695422 -0.787350 -1.100566 24 6 0 3.953993 -0.573953 0.498520 25 6 0 -2.799164 3.644528 -0.422065 26 6 0 5.152184 -0.726457 1.207432 27 6 0 3.990388 -0.016997 -0.785711 28 6 0 6.357588 -0.323673 0.655676 29 6 0 5.190401 0.387288 -1.349028 30 6 0 6.379622 0.236329 -0.627148 31 6 0 7.625801 0.653243 -1.204203 32 1 0 -1.530267 -1.997730 1.061584 33 1 0 -0.312852 1.081532 1.107245 34 1 0 -1.734963 0.429372 1.952513 35 1 0 -0.160213 -2.178912 -1.666835 36 1 0 -1.815033 -2.714679 -1.308657 37 1 0 -0.436390 -3.527163 -0.546784 38 1 0 -1.012600 1.183136 -1.366242 39 1 0 -2.758073 0.032891 -2.532530 40 1 0 -5.983067 -1.274456 0.985474 41 1 0 -5.163992 -0.273744 -3.113416 42 1 0 -3.612907 2.120646 2.212709 43 1 0 3.102395 -1.307265 3.218161 44 1 0 -2.866834 4.390487 -1.200685 45 1 0 5.152717 -1.174094 2.194978 46 1 0 3.064088 0.097056 -1.336029 47 1 0 7.280609 -0.446538 1.210575 48 1 0 5.210044 0.820183 -2.342715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447597 0.000000 3 F 8.755255 4.676626 0.000000 4 O 4.599969 4.266382 6.292640 0.000000 5 N 5.073713 3.506371 6.083462 2.957325 0.000000 6 N 2.560116 5.326220 8.705707 3.094924 4.810731 7 N 5.960690 4.643088 6.400534 2.824646 1.353460 8 N 7.159176 4.713559 5.975963 4.773251 2.188183 9 N 9.348065 12.813699 15.748120 9.486519 11.058235 10 C 3.851085 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107466 6.372452 2.392301 3.829913 12 C 3.663055 2.940561 6.368701 2.407079 1.449611 13 C 5.014759 2.369928 4.133583 2.419605 2.855136 14 C 3.920882 4.115647 6.398773 2.823807 5.019491 15 C 1.745062 4.151738 7.838947 3.014583 4.311792 16 C 5.234193 1.352264 3.588337 3.734376 3.369423 17 C 6.251245 3.613616 3.610499 2.745963 3.613210 18 C 2.534357 6.247080 9.962879 4.363019 5.655941 19 C 6.542498 2.333222 2.343790 4.864661 4.395079 20 C 7.399935 4.108187 2.353817 4.133899 4.586474 21 C 5.942788 3.576601 5.813242 4.189469 1.340495 22 C 1.715573 6.006508 10.146872 5.111290 5.867788 23 C 7.497605 3.587481 1.341089 4.989521 4.889866 24 C 3.981633 7.621966 11.115703 5.148882 6.606532 25 C 7.097834 5.188436 6.301245 4.033038 2.089245 26 C 4.705683 8.724092 12.422729 6.530620 7.788802 27 C 4.968924 8.020747 11.039457 4.835781 6.609056 28 C 6.079666 9.992246 13.521480 7.446422 8.794518 29 C 6.287192 9.381869 12.256317 6.007708 7.764750 30 C 6.759470 10.288268 13.446799 7.222744 8.784537 31 C 8.190513 11.681127 14.707381 8.451149 10.022742 32 H 2.775303 2.360468 6.080001 3.304452 4.075759 33 H 3.334625 3.904129 7.419230 2.568588 2.075250 34 H 3.345906 2.317151 6.386582 3.352810 2.059629 35 H 4.387928 4.966742 6.945287 2.534295 5.202381 36 H 4.787613 3.925384 5.467897 3.116177 5.151502 37 H 3.827567 4.629697 7.092746 3.850180 5.928581 38 H 5.212960 4.584242 6.350785 0.972465 2.488917 39 H 6.458364 4.491678 4.493329 2.328565 3.847896 40 H 6.948916 2.570449 2.608363 5.836198 5.085216 41 H 8.352750 5.191101 2.597613 4.752798 5.392160 42 H 5.822798 3.152415 5.825100 4.845601 2.128041 43 H 2.452463 6.815563 11.105586 6.150856 6.683274 44 H 8.043916 6.190501 6.756430 4.633806 3.130097 45 H 4.439359 8.714690 12.667048 7.041146 8.081332 46 H 4.898132 7.387207 10.111246 3.882055 5.891233 47 H 6.780328 10.858647 14.518044 8.493221 9.731011 48 H 7.108234 9.845336 12.366724 6.148158 8.025848 6 7 8 9 10 6 N 0.000000 7 N 5.130186 0.000000 8 N 6.979845 2.254800 0.000000 9 N 7.612526 10.697561 12.767472 0.000000 10 C 3.203319 2.980935 4.424067 10.334099 0.000000 11 C 2.491409 4.471365 5.864631 10.046104 1.558379 12 C 3.550877 2.430184 3.603346 10.352858 1.548996 13 C 4.652128 3.361864 4.203275 11.780100 1.536037 14 C 3.034514 5.407017 6.926101 10.127862 2.553808 15 C 1.297412 4.929549 6.487555 8.869533 2.546972 16 C 5.509435 4.205277 4.389358 12.885656 2.574316 17 C 5.475698 3.644493 4.510120 12.167470 2.548399 18 C 1.379280 6.026960 7.802334 6.864838 4.411128 19 C 6.842313 5.099503 4.859805 14.184060 3.864225 20 C 6.815214 4.634870 4.968090 13.523718 3.842647 21 C 6.048895 2.199934 1.323593 12.300363 3.533915 22 C 2.314152 6.502275 7.984856 7.766182 4.791638 23 C 7.380611 5.253428 5.111353 14.449545 4.328439 24 C 2.458194 6.738498 8.669321 5.389345 5.515858 25 C 6.440580 1.321886 1.355359 11.802333 4.085027 26 C 3.736013 7.974070 9.820831 4.831786 6.818711 27 C 2.841276 6.461529 8.565895 4.832362 5.546674 28 C 4.873811 8.820705 10.747199 3.509321 7.911928 29 C 4.223876 7.475216 9.609302 3.509806 6.840829 30 C 5.069603 8.599223 10.651640 2.595181 7.922377 31 C 6.470750 9.730161 11.798216 1.159990 9.243850 32 H 3.327940 4.961093 5.978714 10.940100 2.140779 33 H 2.963408 2.720346 4.198942 9.367563 2.164663 34 H 3.990516 3.305011 3.917095 10.997023 2.197729 35 H 2.808311 5.334498 7.110456 9.347020 2.829894 36 H 4.068560 5.512298 6.830499 11.091516 2.771280 37 H 3.275054 6.411618 7.883653 10.194459 3.500352 38 H 3.769277 1.992704 4.082585 9.652297 1.934924 39 H 5.246855 3.540249 4.826739 11.463725 2.713361 40 H 7.577841 5.922271 5.387350 15.027084 4.725781 41 H 7.554699 5.218434 5.569666 13.929748 4.711382 42 H 6.374782 3.227741 2.152807 12.896384 3.924952 43 H 3.356705 7.350392 8.732236 7.730813 5.807798 44 H 7.161852 2.101101 2.150378 12.001042 4.923961 45 H 4.091006 8.430732 10.130919 5.633760 7.125978 46 H 2.472326 5.646458 7.817303 5.650042 4.743971 47 H 5.836489 9.801747 11.668788 3.492022 8.899836 48 H 4.856293 7.559691 9.748037 3.492520 7.153797 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910868 3.075602 0.000000 15 C 1.507521 2.900485 3.870881 2.495284 0.000000 16 C 3.167047 3.088357 1.393887 3.838217 4.492065 17 C 3.566957 3.638555 1.394847 3.628180 4.912571 18 C 3.672774 4.411352 5.890092 4.293261 2.217667 19 C 4.447830 4.387816 2.448940 4.861256 5.831790 20 C 4.744535 4.798096 2.438510 4.689352 6.168514 21 C 4.829743 2.528403 3.456383 6.032855 5.413933 22 C 3.915463 4.550934 6.181927 4.770540 2.436321 23 C 5.075482 5.073378 2.792502 5.193774 6.529322 24 C 4.940980 5.523106 7.020975 5.352690 3.585935 25 C 5.612395 3.475133 4.082723 6.531260 6.171734 26 C 6.160039 6.702631 8.326458 6.588477 4.722509 27 C 5.225780 5.709716 7.008732 5.442075 4.126386 28 C 7.353892 7.816209 9.424173 7.674022 5.972476 29 C 6.587161 6.980048 8.277193 6.709952 5.511082 30 C 7.538243 7.937791 9.403584 7.727638 6.302779 31 C 8.918949 9.261400 10.705308 9.041640 7.719889 32 H 1.093373 2.820527 2.635025 2.149406 2.110281 33 H 2.842354 1.091646 3.462440 4.184075 2.624479 34 H 2.746385 1.088997 2.863281 4.224672 3.072178 35 H 2.167523 4.191354 3.541643 1.090540 2.755534 36 H 2.171110 4.245545 2.704477 1.092564 3.447495 37 H 2.163683 4.706010 4.018139 1.092475 2.726299 38 H 3.224457 2.424209 2.713718 3.780613 3.754827 39 H 3.754473 3.880305 2.130390 3.633510 4.938755 40 H 5.160774 5.067974 3.424295 5.641894 6.474506 41 H 5.625568 5.706122 3.422494 5.392038 7.024178 42 H 4.987901 2.864176 3.752756 6.272075 5.568961 43 H 4.950323 5.421559 7.181490 5.813795 3.495962 44 H 6.467541 4.458241 4.880703 7.254565 7.021164 45 H 6.338580 6.920413 8.607289 6.861688 4.845988 46 H 4.582737 5.062503 6.147605 4.727557 3.726323 47 H 8.289241 8.741971 10.415472 8.629911 6.866074 48 H 7.054311 7.379535 8.512969 7.064494 6.144266 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630492 6.796655 0.000000 19 C 1.383864 2.783039 7.992235 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512031 4.146754 6.838787 4.231520 4.779847 22 C 6.655479 7.280578 1.367523 8.010888 8.550740 23 C 2.364916 2.384082 8.635225 1.385969 1.384973 24 C 7.900450 7.769710 1.475712 9.253977 9.142554 25 C 4.684213 4.172530 7.311508 5.295701 4.835369 26 C 9.124030 9.134246 2.510025 10.489311 10.501494 27 C 8.073570 7.529091 2.484006 9.380054 8.907226 28 C 10.313287 10.122980 3.780484 11.671264 11.503097 29 C 9.392337 8.694612 3.763632 10.680602 10.061097 30 C 10.434840 9.928073 4.269693 11.759576 11.305319 31 C 11.782564 11.147444 5.704861 13.092284 12.514228 32 H 2.751663 3.850941 4.310082 3.981706 4.821157 33 H 4.138221 4.472347 3.619448 5.461278 5.724320 34 H 2.923703 4.160189 4.698430 4.202708 5.157791 35 H 4.564619 3.834078 4.109980 5.586513 4.990264 36 H 3.376054 3.006297 5.356504 4.162997 3.855168 37 H 4.557574 4.631626 4.321707 5.526005 5.585399 38 H 3.997469 2.872515 4.912977 5.045492 4.186858 39 H 3.350781 1.082977 6.587299 3.865981 2.145394 40 H 2.151584 3.865424 8.647357 1.082440 3.409944 41 H 3.839248 2.163307 8.901993 3.399854 1.083114 42 H 3.413253 4.633352 7.090250 4.059840 5.146844 43 H 7.572755 8.317649 2.212349 8.917899 9.574969 44 H 5.568685 4.711566 8.037482 6.063693 5.265601 45 H 9.261978 9.535341 2.740331 10.627864 10.875429 46 H 7.296584 6.558265 2.673216 8.560907 7.928046 47 H 11.252667 11.157998 4.654811 12.618298 12.535830 48 H 9.717652 8.765317 4.630805 10.952072 10.099493 21 22 23 24 25 21 C 0.000000 22 C 6.887642 0.000000 23 C 4.793463 8.844202 0.000000 24 C 7.842648 2.537909 9.783344 0.000000 25 C 2.091263 7.715982 5.337622 8.015497 0.000000 26 C 8.968308 3.031606 11.090586 1.400527 9.218715 27 C 7.911473 3.763484 9.721496 1.400276 7.722501 28 C 9.998698 4.411699 12.189111 2.421695 10.037642 29 C 9.059198 4.946480 10.951832 2.422008 8.677674 30 C 10.040591 5.207963 12.127601 2.794165 9.793263 31 C 11.272550 6.619175 13.399292 4.229356 10.873795 32 H 4.832718 4.221126 4.846486 5.693970 5.970460 33 H 3.238989 3.841476 6.110581 4.617050 3.884518 34 H 2.644548 4.518935 5.146545 5.956927 4.136226 35 H 6.343382 4.880548 5.735472 4.918470 6.513521 36 H 6.019936 5.791785 4.337662 6.413288 6.495696 37 H 6.910566 4.657059 5.955725 5.393474 7.551914 38 H 3.704743 5.656212 5.087457 5.588536 3.184609 39 H 4.596151 7.261513 3.369174 7.389679 4.183261 40 H 4.721935 8.516101 2.161383 9.973614 6.026176 41 H 5.584357 9.420553 2.144243 9.811924 5.309297 42 H 1.080325 6.935328 4.875561 8.213239 3.150623 43 H 7.626648 1.079884 9.814443 2.942687 8.520558 44 H 3.135518 8.553116 5.900926 8.605617 1.080409 45 H 9.184037 2.744607 11.344262 2.162193 9.659215 46 H 7.221697 4.025473 8.807192 2.146568 6.913582 47 H 10.898848 5.074871 13.184646 3.404355 11.000190 48 H 9.326556 5.884772 11.093074 3.404982 8.707080 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803863 6.149263 8.073753 7.527731 8.391018 33 H 5.757212 4.827828 6.831786 6.066386 6.965034 34 H 7.023097 6.362135 8.230325 7.672197 8.516948 35 H 6.212295 4.762116 7.163638 5.942681 7.048672 36 H 7.669801 6.422918 8.738836 7.661588 8.736433 37 H 6.492564 5.654619 7.606996 6.901253 7.786420 38 H 6.948014 5.177569 7.789627 6.253869 7.489168 39 H 8.782716 6.971054 9.663699 8.043912 9.336452 40 H 11.150936 10.207257 12.381620 11.535063 12.558626 41 H 11.193666 9.449170 12.122514 10.524423 11.819337 42 H 9.270566 8.448085 10.383151 9.653431 10.557749 43 H 2.929505 4.299338 4.257941 5.300046 5.282925 44 H 9.812583 8.162084 10.524226 8.998146 10.152975 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279398 3.311501 0.000000 34 H 9.881239 2.593546 1.778255 0.000000 35 H 8.298021 3.058455 4.283610 4.731032 0.000000 36 H 10.024129 2.492620 4.743875 4.530640 1.775885 37 H 9.105323 2.474385 4.898075 4.856640 1.774421 38 H 8.656154 4.034876 2.572568 3.479095 3.481419 39 H 10.486855 4.306807 4.508516 4.617311 3.519996 40 H 13.918046 4.511801 6.141404 4.678095 6.462075 41 H 12.964690 5.797130 6.571477 6.157617 5.546175 42 H 11.837952 4.756417 3.632103 2.540626 6.742266 43 H 6.622846 5.156464 4.671856 5.293186 5.938651 44 H 11.138329 6.907503 4.774782 5.187891 7.120399 45 H 4.583639 6.828267 6.011943 7.076018 6.644583 46 H 4.597384 5.589703 4.282816 5.827164 3.960503 47 H 2.675786 8.947622 7.746376 9.088358 8.163728 48 H 2.675810 8.059882 6.517125 8.175259 6.187976 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979972 4.815645 0.000000 39 H 3.152194 4.691203 2.393736 0.000000 40 H 4.970894 6.179655 6.022945 4.948343 0.000000 41 H 4.520049 6.286697 4.733833 2.493972 4.298048 42 H 6.246018 7.042926 4.522102 5.254213 4.318620 43 H 6.830373 5.623678 6.644699 8.319348 9.355832 44 H 7.183406 8.308058 3.708463 4.557882 6.825085 45 H 7.949742 6.655246 7.499996 9.294447 11.201725 46 H 5.631379 5.100119 4.218989 5.944182 9.440415 47 H 9.706786 8.492975 8.835900 10.724544 13.291397 48 H 7.931976 7.348946 6.309242 8.009167 11.863815 41 42 43 44 45 41 H 0.000000 42 H 6.042067 0.000000 43 H 10.463756 7.606366 0.000000 44 H 5.539904 4.166540 9.360677 0.000000 45 H 11.637188 9.364389 2.295311 10.334809 0.000000 46 H 8.426025 7.827562 4.765945 7.323094 4.294904 47 H 13.175540 11.236699 4.714735 11.497025 2.454855 48 H 10.459985 10.014368 6.315977 8.904340 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478196 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833754 0.0627199 0.0596629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9428477480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9007304556 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2404 662. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 3 cycles NFock= 3 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 0.000000586 -0.000003583 -0.000002288 2 9 0.000000378 -0.000002247 -0.000000431 3 9 -0.000000347 0.000001991 0.000000459 4 8 -0.000000337 0.000001611 0.000000616 5 7 0.000000094 -0.000000869 0.000003346 6 7 -0.000000028 -0.000000255 -0.000001583 7 7 0.000000114 0.000000570 0.000004229 8 7 0.000000258 -0.000000842 0.000005707 9 7 -0.000000389 0.000001852 -0.000000532 10 6 -0.000000037 0.000000167 0.000000120 11 6 0.000000047 -0.000000443 -0.000001725 12 6 0.000000218 -0.000001194 0.000001470 13 6 -0.000000192 0.000000658 0.000000211 14 6 -0.000000277 0.000001155 -0.000003074 15 6 0.000000231 -0.000001235 -0.000001911 16 6 0.000000121 -0.000000495 -0.000000106 17 6 -0.000000292 0.000002370 0.000000728 18 6 0.000000143 -0.000001589 -0.000001863 19 6 0.000000130 -0.000000164 0.000000074 20 6 -0.000000469 0.000002861 0.000000652 21 6 0.000000419 -0.000001640 0.000004081 22 6 0.000000548 -0.000003165 -0.000002071 23 6 -0.000000316 0.000001530 0.000000385 24 6 0.000000135 -0.000000775 -0.000001510 25 6 -0.000000112 0.000000608 0.000005485 26 6 0.000000247 -0.000001781 -0.000002030 27 6 -0.000000177 0.000000943 -0.000000799 28 6 0.000000175 -0.000001127 -0.000001695 29 6 -0.000000370 0.000001628 -0.000000575 30 6 -0.000000243 0.000000572 -0.000000999 31 6 -0.000000042 0.000001452 -0.000000854 32 1 0.000000188 -0.000001418 -0.000002172 33 1 0.000000304 -0.000001473 0.000001638 34 1 0.000000467 -0.000002525 0.000001030 35 1 -0.000000441 0.000002168 -0.000002678 36 1 -0.000000353 0.000001735 -0.000003015 37 1 -0.000000207 0.000000705 -0.000004421 38 1 -0.000000290 0.000001807 0.000001856 39 1 -0.000000539 0.000003389 0.000000797 40 1 0.000000181 -0.000001160 -0.000000205 41 1 -0.000000721 0.000004190 0.000000915 42 1 0.000000597 -0.000002823 0.000003689 43 1 0.000000733 -0.000004388 -0.000002290 44 1 -0.000000119 0.000001627 0.000006527 45 1 0.000000479 -0.000003109 -0.000002610 46 1 -0.000000299 0.000001656 -0.000000434 47 1 0.000000293 -0.000001867 -0.000002167 48 1 -0.000000489 0.000002924 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006527 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000515 RMS 0.000000092 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= -2.77D-11 DEPred=-1.03D-11 R= 2.70D+00 Trust test= 2.70D+00 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00314 0.00443 0.00454 0.00525 0.00778 Eigenvalues --- 0.00859 0.01036 0.01222 0.01497 0.01565 Eigenvalues --- 0.01725 0.01871 0.02022 0.02100 0.02136 Eigenvalues --- 0.02153 0.02167 0.02191 0.02199 0.02212 Eigenvalues --- 0.02214 0.02222 0.02243 0.02255 0.02258 Eigenvalues --- 0.02278 0.02286 0.02313 0.02398 0.02484 Eigenvalues --- 0.02516 0.02728 0.03669 0.03929 0.04793 Eigenvalues --- 0.05168 0.05332 0.05511 0.05614 0.05645 Eigenvalues --- 0.05702 0.06032 0.06442 0.06621 0.07917 Eigenvalues --- 0.08299 0.08434 0.09263 0.09585 0.12493 Eigenvalues --- 0.14668 0.15220 0.15551 0.15918 0.15983 Eigenvalues --- 0.15994 0.16001 0.16008 0.16010 0.16017 Eigenvalues --- 0.16044 0.16113 0.16199 0.16499 0.17162 Eigenvalues --- 0.18603 0.20095 0.21626 0.22118 0.22218 Eigenvalues --- 0.22877 0.23169 0.23283 0.24095 0.24121 Eigenvalues --- 0.24657 0.24868 0.25015 0.25136 0.25603 Eigenvalues --- 0.25879 0.26262 0.26657 0.27925 0.28294 Eigenvalues --- 0.28911 0.29581 0.30903 0.31674 0.32071 Eigenvalues --- 0.32883 0.33388 0.33713 0.34509 0.34525 Eigenvalues --- 0.34599 0.34728 0.34886 0.35041 0.35257 Eigenvalues --- 0.35492 0.35505 0.35589 0.35619 0.35674 Eigenvalues --- 0.35759 0.35808 0.36066 0.36080 0.36592 Eigenvalues --- 0.37164 0.40806 0.41820 0.42377 0.42806 Eigenvalues --- 0.43028 0.43755 0.44343 0.46093 0.46677 Eigenvalues --- 0.46768 0.47002 0.47648 0.47885 0.48055 Eigenvalues --- 0.48491 0.49291 0.50069 0.50685 0.52298 Eigenvalues --- 0.52599 0.53755 0.55737 0.56566 0.61412 Eigenvalues --- 0.63981 0.67747 1.33723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.65076502D-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= 3.14210291D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005021 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 3.29769 0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 -0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 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1.87496 A3 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91076 A14 1.92111 -0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-4.901708D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763099 -1.701495 2.596197 2 9 0 -3.549679 -0.999371 1.766658 3 9 0 -6.991888 -0.956880 -1.398815 4 8 0 -0.814840 0.236302 -1.265798 5 7 0 -2.119028 2.019105 0.700542 6 7 0 1.555729 -1.052726 0.249916 7 7 0 -1.848848 2.725696 -0.421770 8 7 0 -3.658613 3.572125 0.623425 9 7 0 8.632994 0.990695 -1.670319 10 6 0 -1.514113 -0.222440 -0.134684 11 6 0 -0.878732 -1.580942 0.288759 12 6 0 -1.367019 0.817498 1.003859 13 6 0 -2.998753 -0.433057 -0.467694 14 6 0 -0.818904 -2.561925 -0.886634 15 6 0 0.489457 -1.408503 0.897810 16 6 0 -3.943041 -0.805878 0.487422 17 6 0 -3.470913 -0.247766 -1.767052 18 6 0 2.658960 -0.984310 1.074909 19 6 0 -5.286148 -0.988177 0.208302 20 6 0 -4.810083 -0.420069 -2.100252 21 6 0 -3.203595 2.529765 1.300432 22 6 0 2.417502 -1.300485 2.383285 23 6 0 -5.695423 -0.787369 -1.100545 24 6 0 3.953995 -0.573949 0.498528 25 6 0 -2.799186 3.644522 -0.422109 26 6 0 5.152195 -0.726537 1.207406 27 6 0 3.990381 -0.016908 -0.785666 28 6 0 6.357601 -0.323753 0.655653 29 6 0 5.190394 0.387380 -1.348980 30 6 0 6.379625 0.236335 -0.627134 31 6 0 7.625806 0.653246 -1.204187 32 1 0 -1.530268 -1.997715 1.061589 33 1 0 -0.312846 1.081559 1.107217 34 1 0 -1.734950 0.429402 1.952501 35 1 0 -0.160207 -2.178914 -1.666825 36 1 0 -1.815029 -2.714676 -1.308650 37 1 0 -0.436390 -3.527158 -0.546766 38 1 0 -1.012612 1.183129 -1.366270 39 1 0 -2.758082 0.032856 -2.532533 40 1 0 -5.983060 -1.274439 0.985505 41 1 0 -5.164002 -0.273798 -3.113407 42 1 0 -3.612900 2.120669 2.212689 43 1 0 3.102408 -1.307315 3.218155 44 1 0 -2.866865 4.390470 -1.200738 45 1 0 5.152733 -1.174244 2.194921 46 1 0 3.064073 0.097209 -1.335959 47 1 0 7.280630 -0.446686 1.210523 48 1 0 5.210032 0.820341 -2.342639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447602 0.000000 3 F 8.755250 4.676626 0.000000 4 O 4.599995 4.266382 6.292639 0.000000 5 N 5.073758 3.506360 6.083466 2.957327 0.000000 6 N 2.560116 5.326213 8.705703 3.094928 4.810722 7 N 5.960739 4.643077 6.400535 2.824648 1.353460 8 N 7.159220 4.713536 5.975957 4.773251 2.188183 9 N 9.348064 12.813692 15.748133 9.486533 11.058236 10 C 3.851105 2.891756 5.669519 1.406714 2.467397 11 C 2.834503 3.107470 6.372444 2.392301 3.829913 12 C 3.663096 2.940558 6.368705 2.407080 1.449612 13 C 5.014768 2.369928 4.133582 2.419605 2.855134 14 C 3.920865 4.115661 6.398768 2.823802 5.019490 15 C 1.745062 4.151735 7.838940 3.014594 4.311798 16 C 5.234197 1.352264 3.588337 3.734375 3.369417 17 C 6.251250 3.613616 3.610499 2.745961 3.613214 18 C 2.534357 6.247075 9.962878 4.363037 5.655954 19 C 6.542496 2.333222 2.343790 4.864660 4.395076 20 C 7.399936 4.108187 2.353817 4.133897 4.586480 21 C 5.942830 3.576582 5.813243 4.189470 1.340496 22 C 1.715573 6.006509 10.146870 5.111317 5.867828 23 C 7.497602 3.587481 1.341089 4.989520 4.889869 24 C 3.981632 7.621959 11.115705 5.148897 6.606538 25 C 7.097883 5.188418 6.301238 4.033038 2.089244 26 C 4.705683 8.724094 12.422729 6.530644 7.788847 27 C 4.968922 8.020729 11.039463 4.835782 6.609012 28 C 6.079666 9.992246 13.521484 7.446445 8.794557 29 C 6.287190 9.381852 12.256326 6.007710 7.764710 30 C 6.759469 10.288260 13.446807 7.222757 8.784537 31 C 8.190512 11.681119 14.707392 8.451162 10.022742 32 H 2.775302 2.360473 6.079985 3.304451 4.075761 33 H 3.334683 3.904128 7.419234 2.568590 2.075251 34 H 3.345940 2.317147 6.386587 3.352810 2.059629 35 H 4.387913 4.966754 6.945291 2.534292 5.202381 36 H 4.787599 3.925404 5.467892 3.116166 5.151500 37 H 3.827536 4.629709 7.092734 3.850177 5.928581 38 H 5.212998 4.584239 6.350783 0.972465 2.488920 39 H 6.458371 4.491677 4.493330 2.328561 3.847902 40 H 6.948911 2.570448 2.608363 5.836197 5.085211 41 H 8.352749 5.191101 2.597613 4.752796 5.392169 42 H 5.822833 3.152395 5.825103 4.845601 2.128041 43 H 2.452464 6.815566 11.105586 6.150888 6.683325 44 H 8.043966 6.190482 6.756419 4.633805 3.130096 45 H 4.439359 8.714698 12.667044 7.041175 8.081408 46 H 4.898129 7.387181 10.111252 3.882040 5.891142 47 H 6.780328 10.858653 14.518048 8.493248 9.731072 48 H 7.108232 9.845313 12.366736 6.148151 8.025777 6 7 8 9 10 6 N 0.000000 7 N 5.130183 0.000000 8 N 6.979837 2.254800 0.000000 9 N 7.612526 10.697575 12.767484 0.000000 10 C 3.203314 2.980935 4.424063 10.334102 0.000000 11 C 2.491409 4.471365 5.864626 10.046105 1.558378 12 C 3.550863 2.430184 3.603346 10.352850 1.548996 13 C 4.652125 3.361861 4.203265 11.780107 1.536037 14 C 3.034519 5.407015 6.926095 10.127864 2.553807 15 C 1.297412 4.929561 6.487560 8.869534 2.546976 16 C 5.509429 4.205269 4.389341 12.885658 2.574317 17 C 5.475697 3.644496 4.510119 12.167486 2.548398 18 C 1.379280 6.026983 7.802351 6.864838 4.411134 19 C 6.842308 5.099497 4.859789 14.184064 3.864226 20 C 6.815212 4.634874 4.968090 13.523735 3.842647 21 C 6.048884 2.199934 1.323592 12.300364 3.533913 22 C 2.314152 6.502324 7.984899 7.766180 4.791654 23 C 7.380608 5.253428 5.111346 14.449557 4.328439 24 C 2.458193 6.738516 8.669333 5.389345 5.515861 25 C 6.440577 1.321886 1.355359 11.802354 4.085024 26 C 3.736008 7.974129 9.820890 4.831785 6.818723 27 C 2.841282 6.461493 8.565851 4.832363 5.546664 28 C 4.873807 8.820758 10.747253 3.509321 7.911939 29 C 4.223880 7.475184 9.609262 3.509807 6.840819 30 C 5.069602 8.599236 10.651649 2.595181 7.922379 31 C 6.470749 9.730175 11.798226 1.159990 9.243851 32 H 3.327941 4.961094 5.978709 10.940101 2.140778 33 H 2.963395 2.720347 4.198944 9.367552 2.164665 34 H 3.990497 3.305011 3.917095 10.997006 2.197728 35 H 2.808315 5.334498 7.110453 9.347022 2.829895 36 H 4.068564 5.512291 6.830489 11.091517 2.771279 37 H 3.275065 6.411617 7.883647 10.194463 3.500351 38 H 3.769281 1.992708 4.082586 9.652315 1.934924 39 H 5.246854 3.540256 4.826744 11.463746 2.713358 40 H 7.577835 5.922263 5.387331 15.027084 4.725781 41 H 7.554698 5.218440 5.569671 13.929772 4.711381 42 H 6.374766 3.227741 2.152806 12.896376 3.924950 43 H 3.356705 7.350454 8.732295 7.730809 5.807818 44 H 7.161852 2.101101 2.150378 12.001072 4.923957 45 H 4.090996 8.430821 10.131014 5.633760 7.125997 46 H 2.472338 5.646369 7.817208 5.650043 4.743946 47 H 5.836483 9.801824 11.668872 3.492020 8.899852 48 H 4.856300 7.559623 9.747959 3.492521 7.153781 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526728 2.528223 0.000000 14 C 1.532141 3.910869 3.075602 0.000000 15 C 1.507521 2.900489 3.870880 2.495281 0.000000 16 C 3.167046 3.088357 1.393887 3.838223 4.492061 17 C 3.566949 3.638558 1.394847 3.628171 4.912570 18 C 3.672773 4.411358 5.890096 4.293257 2.217667 19 C 4.447827 4.387818 2.448940 4.861259 5.831785 20 C 4.744526 4.798100 2.438510 4.689342 6.168510 21 C 4.829740 2.528403 3.456378 6.032853 5.413936 22 C 3.915463 4.550964 6.181936 4.770527 2.436321 23 C 5.075475 5.073381 2.792502 5.193770 6.529317 24 C 4.940980 5.523104 7.020979 5.352689 3.585935 25 C 5.612392 3.475132 4.082714 6.531254 6.171744 26 C 6.160032 6.702659 8.326467 6.588450 4.722505 27 C 5.225787 5.709674 7.008729 5.442107 4.126390 28 C 7.353886 7.816230 9.424182 7.674000 5.972473 29 C 6.587167 6.980009 8.277192 6.709979 5.511086 30 C 7.538242 7.937782 9.403589 7.727640 6.302779 31 C 8.918949 9.261391 10.705314 9.041642 7.719889 32 H 1.093373 2.820533 2.635016 2.149405 2.110281 33 H 2.842360 1.091646 3.462441 4.184077 2.624491 34 H 2.746385 1.088996 2.863281 4.224673 3.072175 35 H 2.167524 4.191352 3.541649 1.090540 2.755531 36 H 2.171111 4.245547 2.704477 1.092564 3.447493 37 H 2.163683 4.706012 4.018136 1.092475 2.726296 38 H 3.224458 2.424211 2.713715 3.780608 3.754841 39 H 3.754463 3.880308 2.130389 3.633494 4.938753 40 H 5.160772 5.067975 3.424295 5.641900 6.474499 41 H 5.625558 5.706127 3.422494 5.392024 7.024174 42 H 4.987896 2.864176 3.752752 6.272073 5.568959 43 H 4.950324 5.421598 7.181503 5.813779 3.495962 44 H 6.467537 4.458241 4.880693 7.254557 7.021175 45 H 6.338566 6.920465 8.607300 6.861639 4.845979 46 H 4.582751 5.062425 6.147596 4.727621 3.726331 47 H 8.289232 8.742008 10.415484 8.629875 6.866069 48 H 7.054322 7.379475 8.512965 7.064540 6.144272 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630490 6.796660 0.000000 19 C 1.383863 2.783039 7.992232 0.000000 20 C 2.756205 1.390714 8.135516 2.424625 0.000000 21 C 3.512020 4.146757 6.838797 4.231512 4.779852 22 C 6.655482 7.280588 1.367523 8.010887 8.550745 23 C 2.364916 2.384082 8.635225 1.385969 1.384973 24 C 7.900449 7.769718 1.475712 9.253976 9.142560 25 C 4.684198 4.172528 7.311532 5.295687 4.835367 26 C 9.124034 9.134256 2.510025 10.489313 10.501501 27 C 8.073562 7.529099 2.484006 9.380049 8.907235 28 C 10.313291 10.122992 3.780483 11.671267 11.503106 29 C 9.392330 8.694621 3.763632 10.680600 10.061110 30 C 10.434839 9.928085 4.269692 11.759577 11.305331 31 C 11.782564 11.147458 5.704860 13.092286 12.514243 32 H 2.751657 3.850927 4.310081 3.981696 4.821140 33 H 4.138221 4.472350 3.619460 5.461280 5.724324 34 H 2.923703 4.160192 4.698425 4.202709 5.157795 35 H 4.564629 3.834078 4.109974 5.586522 4.990265 36 H 3.376065 3.006282 5.356500 4.163005 3.855153 37 H 4.557577 4.631613 4.321700 5.526003 5.585384 38 H 3.997466 2.872513 4.913002 5.045489 4.186856 39 H 3.350781 1.082977 6.587307 3.865981 2.145395 40 H 2.151584 3.865424 8.647351 1.082440 3.409944 41 H 3.839248 2.163307 8.901997 3.399854 1.083114 42 H 3.413242 4.633355 7.090252 4.059834 5.146850 43 H 7.572760 8.317661 2.212348 8.917900 9.574977 44 H 5.568669 4.711562 8.037511 6.063676 5.265597 45 H 9.261984 9.535349 2.740329 10.627865 10.875431 46 H 7.296570 6.558270 2.673215 8.560900 7.928055 47 H 11.252674 11.158011 4.654811 12.618303 12.535840 48 H 9.717642 8.765327 4.630805 10.952069 10.099508 21 22 23 24 25 21 C 0.000000 22 C 6.887679 0.000000 23 C 4.793462 8.844203 0.000000 24 C 7.842652 2.537908 9.783346 0.000000 25 C 2.091262 7.716033 5.337614 8.015517 0.000000 26 C 8.968355 3.031609 11.090589 1.400527 9.218782 27 C 7.911425 3.763479 9.721500 1.400276 7.722464 28 C 9.998738 4.411700 12.189116 2.421695 10.037704 29 C 9.059153 4.946475 10.951839 2.422007 8.677641 30 C 10.040590 5.207961 12.127608 2.794165 9.793280 31 C 11.272550 6.619173 13.399301 4.229355 10.873814 32 H 4.832716 4.221125 4.846471 5.693969 5.970456 33 H 3.238991 3.841521 6.110584 4.617049 3.884521 34 H 2.644548 4.518954 5.146549 5.956916 4.136226 35 H 6.343381 4.880534 5.735476 4.918468 6.513519 36 H 6.019933 5.791774 4.337658 6.413286 6.495684 37 H 6.910563 4.657035 5.955715 5.393474 7.551909 38 H 3.704745 5.656252 5.087454 5.588558 3.184610 39 H 4.596158 7.261525 3.369174 7.389690 4.183265 40 H 4.721924 8.516097 2.161383 9.973610 6.026160 41 H 5.584366 9.420558 2.144243 9.811933 5.309301 42 H 1.080325 6.935355 4.875563 8.213235 3.150622 43 H 7.626698 1.079884 9.814446 2.942685 8.520623 44 H 3.135517 8.553171 5.900915 8.605644 1.080409 45 H 9.184117 2.744614 11.344261 2.162192 9.659315 46 H 7.221603 4.025466 8.807195 2.146568 6.913491 47 H 10.898914 5.074875 13.184652 3.404355 11.000280 48 H 9.326479 5.884767 11.093082 3.404982 8.707008 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720293 2.453951 2.454156 1.435191 32 H 6.803857 6.149269 8.073748 7.527736 8.391017 33 H 5.757250 4.827774 6.831813 6.066337 6.965023 34 H 7.023114 6.362088 8.230336 7.672153 8.516931 35 H 6.212264 4.762152 7.163612 5.942712 7.048673 36 H 7.669775 6.422947 8.738814 7.661614 8.736434 37 H 6.492525 5.654664 7.606965 6.901293 7.786424 38 H 6.948056 5.177560 7.789666 6.253863 7.489186 39 H 8.782728 6.971066 9.663714 8.043926 9.336468 40 H 11.150935 10.207250 12.381620 11.535057 12.558623 41 H 11.193673 9.449185 12.122526 10.524442 11.819353 42 H 9.270603 8.448033 10.383181 9.653381 10.557740 43 H 2.929512 4.299329 4.257944 5.300037 5.282921 44 H 9.812658 8.162052 10.524298 8.998118 10.153002 45 H 1.084263 3.402115 2.131757 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279387 3.311513 0.000000 34 H 9.881222 2.593552 1.778255 0.000000 35 H 8.298022 3.058454 4.283607 4.731030 0.000000 36 H 10.024130 2.492620 4.743876 4.530645 1.775885 37 H 9.105327 2.474383 4.898080 4.856640 1.774421 38 H 8.656172 4.034877 2.572572 3.479097 3.481416 39 H 10.486873 4.306792 4.508518 4.617313 3.519990 40 H 13.918044 4.511793 6.141405 4.678097 6.462085 41 H 12.964711 5.797112 6.571481 6.157622 5.546172 42 H 11.837943 4.756414 3.632103 2.540626 6.742265 43 H 6.622842 5.156464 4.671910 5.293213 5.938634 44 H 11.138357 6.907498 4.774784 5.187891 7.120396 45 H 4.583639 6.828254 6.012013 7.076060 6.644530 46 H 4.597385 5.589715 4.282714 5.827087 3.960580 47 H 2.675785 8.947614 7.746424 9.088385 8.163688 48 H 2.675810 8.059891 6.517048 8.175196 6.188030 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979959 4.815643 0.000000 39 H 3.152169 4.691185 2.393734 0.000000 40 H 4.970907 6.179656 6.022942 4.948343 0.000000 41 H 4.520028 6.286677 4.733832 2.493973 4.298048 42 H 6.246017 7.042923 4.522104 5.254219 4.318610 43 H 6.830360 5.623649 6.644746 8.319364 9.355829 44 H 7.183391 8.308051 3.708463 4.557885 6.825066 45 H 7.949695 6.655174 7.500051 9.294456 11.201724 46 H 5.631437 5.100206 4.218946 5.944192 9.440404 47 H 9.706751 8.492924 8.835950 10.724559 13.291399 48 H 7.932021 7.349012 6.309216 8.009184 11.863808 41 42 43 44 45 41 H 0.000000 42 H 6.042077 0.000000 43 H 10.463765 7.606406 0.000000 44 H 5.539904 4.166540 9.360748 0.000000 45 H 11.637189 9.364459 2.295332 10.334917 0.000000 46 H 8.426042 7.827469 4.765932 7.323005 4.294904 47 H 13.175550 11.236755 4.714743 11.497126 2.454857 48 H 10.460009 10.014289 6.315965 8.904270 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833756 0.0627199 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9421554990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9000381952 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 4.00D-15 for 233. 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 2.66D-15 for 2900 1143. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000564 -0.000003494 -0.000002332 2 9 0.000000402 -0.000002229 -0.000000440 3 9 -0.000000349 0.000001991 0.000000455 4 8 -0.000000284 0.000001958 0.000000575 5 7 0.000000518 -0.000001117 0.000003695 6 7 -0.000000313 -0.000000807 -0.000001383 7 7 -0.000000349 0.000000526 0.000003989 8 7 0.000000155 -0.000000381 0.000005419 9 7 -0.000001242 0.000001656 -0.000000139 10 6 -0.000000184 0.000000309 0.000000099 11 6 0.000000103 -0.000000819 -0.000001799 12 6 0.000000040 -0.000001272 0.000001406 13 6 -0.000000060 0.000000791 0.000000271 14 6 -0.000000347 0.000001160 -0.000002877 15 6 0.000000699 -0.000000779 -0.000002145 16 6 0.000000127 -0.000000600 -0.000000002 17 6 -0.000000353 0.000002414 0.000000472 18 6 0.000000160 -0.000001441 -0.000001930 19 6 -0.000000013 -0.000000149 -0.000000131 20 6 -0.000000535 0.000002862 0.000000639 21 6 0.000000446 -0.000002335 0.000004320 22 6 0.000000470 -0.000003235 -0.000001923 23 6 -0.000000214 0.000001574 0.000000503 24 6 0.000000034 -0.000000747 -0.000001653 25 6 0.000000257 0.000000894 0.000005352 26 6 0.000000337 -0.000001901 -0.000001938 27 6 -0.000000199 0.000000938 -0.000000702 28 6 0.000000205 -0.000001042 -0.000001746 29 6 -0.000000255 0.000001539 -0.000000585 30 6 -0.000000049 0.000000683 -0.000001084 31 6 0.000000615 0.000001573 -0.000001150 32 1 0.000000216 -0.000001301 -0.000002084 33 1 0.000000307 -0.000001618 0.000001542 34 1 0.000000496 -0.000002509 0.000001176 35 1 -0.000000389 0.000002200 -0.000002772 36 1 -0.000000391 0.000001736 -0.000003028 37 1 -0.000000202 0.000000731 -0.000004423 38 1 -0.000000217 0.000001601 0.000001982 39 1 -0.000000652 0.000003371 0.000000823 40 1 0.000000188 -0.000001167 -0.000000208 41 1 -0.000000714 0.000004211 0.000000953 42 1 0.000000576 -0.000002858 0.000003774 43 1 0.000000690 -0.000004298 -0.000002313 44 1 -0.000000152 0.000001684 0.000006507 45 1 0.000000458 -0.000003008 -0.000002612 46 1 -0.000000320 0.000001610 -0.000000467 47 1 0.000000235 -0.000001777 -0.000002101 48 1 -0.000000517 0.000002876 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006507 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 0.000001020 RMS 0.000000132 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= 2.36D-11 DEPred=-4.90D-11 R=-4.82D-01 Trust test=-4.82D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00314 0.00443 0.00454 0.00525 0.00778 Eigenvalues --- 0.00859 0.01036 0.01222 0.01497 0.01565 Eigenvalues --- 0.01725 0.01871 0.02022 0.02100 0.02136 Eigenvalues --- 0.02153 0.02167 0.02191 0.02199 0.02212 Eigenvalues --- 0.02214 0.02222 0.02243 0.02255 0.02258 Eigenvalues --- 0.02278 0.02286 0.02313 0.02398 0.02484 Eigenvalues --- 0.02516 0.02728 0.03669 0.03929 0.04793 Eigenvalues --- 0.05168 0.05332 0.05511 0.05614 0.05645 Eigenvalues --- 0.05702 0.06032 0.06442 0.06621 0.07917 Eigenvalues --- 0.08299 0.08434 0.09263 0.09585 0.12493 Eigenvalues --- 0.14668 0.15220 0.15551 0.15918 0.15983 Eigenvalues --- 0.15994 0.16001 0.16008 0.16010 0.16017 Eigenvalues --- 0.16044 0.16113 0.16199 0.16499 0.17162 Eigenvalues --- 0.18603 0.20095 0.21626 0.22118 0.22218 Eigenvalues --- 0.22877 0.23169 0.23283 0.24095 0.24121 Eigenvalues --- 0.24657 0.24868 0.25015 0.25136 0.25603 Eigenvalues --- 0.25879 0.26262 0.26657 0.27925 0.28294 Eigenvalues --- 0.28911 0.29581 0.30903 0.31674 0.32071 Eigenvalues --- 0.32883 0.33388 0.33713 0.34509 0.34525 Eigenvalues --- 0.34599 0.34728 0.34886 0.35041 0.35257 Eigenvalues --- 0.35492 0.35505 0.35589 0.35619 0.35674 Eigenvalues --- 0.35759 0.35808 0.36066 0.36080 0.36592 Eigenvalues --- 0.37164 0.40806 0.41820 0.42377 0.42806 Eigenvalues --- 0.43028 0.43755 0.44343 0.46093 0.46677 Eigenvalues --- 0.46768 0.47002 0.47648 0.47885 0.48055 Eigenvalues --- 0.48490 0.49291 0.50069 0.50685 0.52298 Eigenvalues --- 0.52599 0.53755 0.55737 0.56566 0.61412 Eigenvalues --- 0.63981 0.67747 1.33723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.67426766D-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= 3.14210295D-03 Quartic linear search produced a step of -0.69869. Iteration 1 RMS(Cart)= 0.00003713 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 -0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 -0.00000 0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 -0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 -0.00000 0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63406 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 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 2.61512 0.00000 0.00000 -0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 -0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64436 0.00000 -0.00000 0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 -0.00000 -0.00000 0.00000 0.00000 2.71212 A1 1.56198 -0.00000 -0.00000 0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 -0.00000 -0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 -0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91076 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 0.00000 -0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 -0.00000 -0.00000 0.00000 -0.00000 1.96070 A17 1.85604 -0.00000 -0.00000 0.00000 0.00000 1.85604 A18 1.92595 0.00000 0.00000 -0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 0.00000 0.00000 -0.00000 0.00000 1.93205 A22 1.89680 0.00000 -0.00000 0.00000 -0.00000 1.89680 A23 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 -0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 0.00000 -0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 -0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 -0.00000 0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 -0.00000 0.00000 1.92576 A31 1.92862 -0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91847 -0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 0.00000 -0.00000 0.00000 -0.00000 1.90018 A34 1.89799 0.00000 -0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 0.00000 -0.00000 0.00000 -0.00000 1.98579 A37 2.11334 -0.00000 -0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 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-0.00000 0.00000 1.92096 A58 2.11087 0.00000 -0.00000 -0.00000 -0.00000 2.11087 A59 2.25126 0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08399 0.00000 -0.00000 0.00000 -0.00000 2.08399 A62 2.13095 0.00000 0.00000 -0.00000 0.00000 2.13095 A63 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A64 2.08475 -0.00000 0.00000 0.00000 0.00000 2.08475 A65 2.07750 0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00264 -0.00000 -0.00000 -0.00000 -0.00000 2.00263 A67 2.12366 0.00000 0.00000 0.00000 0.00000 2.12366 A68 2.15687 0.00000 -0.00000 0.00000 0.00000 2.15687 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A71 2.07408 0.00000 -0.00000 -0.00000 -0.00000 2.07407 A72 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A73 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A74 2.09798 0.00000 -0.00000 0.00000 -0.00000 2.09798 A75 2.08853 -0.00000 0.00000 -0.00000 0.00000 2.08853 A76 2.09904 -0.00000 -0.00000 0.00000 -0.00000 2.09904 A77 2.09560 0.00000 0.00000 -0.00000 0.00000 2.09560 A78 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A79 2.09988 -0.00000 -0.00000 0.00000 -0.00000 2.09988 A80 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A81 2.09729 -0.00000 -0.00000 -0.00000 -0.00000 2.09729 A82 2.09246 0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09343 0.00000 -0.00000 0.00000 0.00000 2.09343 A84 3.14154 0.00000 0.00000 -0.00000 0.00000 3.14154 A85 3.14100 -0.00000 -0.00000 0.00000 -0.00000 3.14100 D1 0.00688 0.00000 0.00000 -0.00000 0.00000 0.00688 D2 3.13897 0.00000 0.00001 -0.00000 0.00001 3.13898 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 -2.84308 0.00000 0.00001 0.00000 0.00001 -2.84307 D6 -0.75734 -0.00000 0.00000 0.00000 0.00000 -0.75733 D7 1.35588 -0.00000 0.00000 0.00000 0.00000 1.35588 D8 3.03742 0.00000 0.00000 0.00000 0.00000 3.03743 D9 0.00984 0.00000 0.00000 0.00000 0.00000 0.00984 D10 -1.02798 0.00000 0.00000 -0.00000 0.00000 -1.02798 D11 1.05835 -0.00000 -0.00000 -0.00000 -0.00000 1.05834 D12 3.12150 -0.00000 -0.00000 -0.00000 -0.00000 3.12150 D13 1.97330 0.00000 0.00000 -0.00000 0.00000 1.97330 D14 -2.22356 -0.00000 0.00000 -0.00000 0.00000 -2.22356 D15 -0.16040 -0.00000 0.00000 -0.00000 -0.00000 -0.16040 D16 -0.01601 -0.00000 -0.00000 -0.00000 -0.00000 -0.01601 D17 3.13210 -0.00000 -0.00000 0.00000 -0.00000 3.13210 D18 -3.02900 -0.00000 -0.00000 0.00000 -0.00000 -3.02900 D19 0.11911 -0.00000 -0.00000 0.00000 -0.00000 0.11911 D20 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13801 -0.00000 -0.00001 0.00000 -0.00001 -3.13802 D22 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D23 -3.12641 0.00000 0.00000 -0.00000 0.00000 -3.12641 D24 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D25 3.13551 -0.00000 -0.00000 -0.00000 -0.00000 3.13551 D26 0.01437 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13407 -0.00000 -0.00000 -0.00000 -0.00000 -3.13407 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 -0.92099 -0.00000 -0.00001 -0.00000 -0.00001 -0.92100 D31 1.25066 0.00000 -0.00001 -0.00000 -0.00001 1.25065 D32 -2.98687 -0.00000 -0.00001 -0.00000 -0.00001 -2.98688 D33 -2.99179 -0.00000 -0.00001 -0.00000 -0.00001 -2.99180 D34 -0.82015 0.00000 -0.00000 -0.00000 -0.00001 -0.82016 D35 1.22551 -0.00000 -0.00001 -0.00000 -0.00001 1.22550 D36 1.17503 -0.00000 -0.00001 -0.00000 -0.00001 1.17503 D37 -2.93651 0.00000 -0.00000 -0.00000 -0.00001 -2.93652 D38 -0.89085 -0.00000 -0.00001 -0.00000 -0.00001 -0.89086 D39 1.23023 -0.00000 -0.00000 -0.00000 -0.00000 1.23023 D40 -0.85391 -0.00000 -0.00000 -0.00000 -0.00000 -0.85392 D41 -2.96111 0.00000 -0.00000 -0.00000 -0.00000 -2.96111 D42 -2.99816 -0.00000 -0.00000 -0.00000 -0.00001 -2.99817 D43 1.20088 -0.00000 -0.00000 -0.00000 -0.00001 1.20087 D44 -0.90631 -0.00000 -0.00000 -0.00000 -0.00000 -0.90632 D45 -0.88797 0.00000 -0.00000 -0.00000 -0.00000 -0.88798 D46 -2.97212 0.00000 -0.00000 -0.00000 -0.00000 -2.97212 D47 1.20388 0.00000 -0.00000 -0.00000 -0.00000 1.20387 D48 -3.07139 0.00000 -0.00000 0.00000 -0.00000 -3.07139 D49 0.06379 0.00000 -0.00000 -0.00000 -0.00001 0.06379 D50 1.14894 -0.00000 -0.00000 0.00000 -0.00000 1.14894 D51 -1.99906 -0.00000 -0.00001 0.00000 -0.00001 -1.99907 D52 -0.96975 0.00000 -0.00000 -0.00000 -0.00000 -0.96975 D53 2.16543 0.00000 -0.00001 -0.00000 -0.00001 2.16542 D54 1.11857 -0.00000 -0.00000 -0.00000 -0.00001 1.11856 D55 -0.98380 -0.00000 -0.00000 -0.00000 -0.00001 -0.98381 D56 -3.07151 -0.00000 -0.00000 -0.00000 -0.00001 -3.07151 D57 -1.07249 0.00000 0.00000 -0.00000 -0.00000 -1.07249 D58 3.10833 0.00000 0.00000 -0.00000 -0.00000 3.10833 D59 1.02063 0.00000 0.00000 -0.00000 -0.00000 1.02062 D60 -3.12412 -0.00000 -0.00000 -0.00000 -0.00001 -3.12412 D61 1.05670 -0.00000 -0.00000 -0.00000 -0.00000 1.05669 D62 -1.03101 -0.00000 -0.00000 -0.00000 -0.00001 -1.03101 D63 1.93006 -0.00000 -0.00002 0.00000 -0.00002 1.93004 D64 -1.22216 -0.00000 -0.00001 -0.00000 -0.00001 -1.22218 D65 -2.17094 -0.00000 -0.00002 0.00000 -0.00002 -2.17096 D66 0.96003 0.00000 -0.00002 -0.00000 -0.00002 0.96001 D67 -0.10469 -0.00000 -0.00002 0.00000 -0.00002 -0.10471 D68 3.02627 0.00000 -0.00001 -0.00000 -0.00001 3.02626 D69 -0.00450 -0.00000 -0.00000 -0.00000 -0.00000 -0.00450 D70 3.13091 -0.00000 -0.00000 -0.00000 -0.00000 3.13090 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 -3.13281 0.00000 0.00000 -0.00000 0.00000 -3.13281 D74 0.01621 -0.00000 0.00000 0.00000 0.00000 0.01622 D75 0.00276 0.00000 0.00000 -0.00000 0.00000 0.00276 D76 -3.13139 -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 3.13449 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00675 0.00000 -0.00000 0.00000 0.00000 -0.00675 D85 0.00302 0.00000 -0.00000 -0.00000 -0.00000 0.00302 D86 -3.12333 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 -2.92630 -0.00000 -0.00004 -0.00001 -0.00005 -2.92635 D90 0.21692 -0.00000 -0.00004 -0.00001 -0.00004 0.21688 D91 0.22997 -0.00000 -0.00004 -0.00001 -0.00004 0.22993 D92 -2.90999 -0.00000 -0.00003 -0.00001 -0.00004 -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 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D96 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D97 3.13966 0.00000 -0.00000 -0.00000 -0.00000 3.13966 D98 -0.00228 0.00000 -0.00000 0.00000 -0.00000 -0.00228 D99 -0.00228 0.00000 0.00000 -0.00000 0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13064 0.00000 0.00000 -0.00000 0.00000 -3.13064 D102 0.02405 -0.00000 -0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 0.00000 0.00000 -0.00000 0.00000 0.00933 D104 -3.11916 -0.00000 -0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 -0.00000 -0.00000 0.00000 -0.00000 3.13281 D106 -0.00623 -0.00000 -0.00000 0.00000 -0.00000 -0.00624 D107 -0.00720 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13695 D109 -0.00523 -0.00000 -0.00000 0.00000 -0.00000 -0.00523 D110 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12347 0.00000 0.00000 0.00000 0.00000 3.12347 D112 -0.01142 0.00000 0.00000 0.00000 0.00000 -0.01142 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 3.14001 -0.00000 -0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 0.00000 -0.00000 0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 -0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 -0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 -0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.471104D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701478 2.596199 2 9 0 -3.549687 -0.999399 1.766646 3 9 0 -6.991886 -0.956862 -1.398838 4 8 0 -0.814836 0.236309 -1.265783 5 7 0 -2.119030 2.019095 0.700563 6 7 0 1.555730 -1.052740 0.249912 7 7 0 -1.848839 2.725696 -0.421741 8 7 0 -3.658606 3.572125 0.623450 9 7 0 8.632990 0.990692 -1.670334 10 6 0 -1.514115 -0.222444 -0.134678 11 6 0 -0.878732 -1.580949 0.288758 12 6 0 -1.367028 0.817485 1.003875 13 6 0 -2.998753 -0.433058 -0.467697 14 6 0 -0.818905 -2.561924 -0.886640 15 6 0 0.489458 -1.408508 0.897808 16 6 0 -3.943044 -0.805890 0.487411 17 6 0 -3.470909 -0.247748 -1.767054 18 6 0 2.658960 -0.984310 1.074905 19 6 0 -5.286151 -0.988183 0.208284 20 6 0 -4.810078 -0.420045 -2.100261 21 6 0 -3.203599 2.529755 1.300450 22 6 0 2.417499 -1.300468 2.383286 23 6 0 -5.695421 -0.787357 -1.100562 24 6 0 3.953995 -0.573953 0.498522 25 6 0 -2.799171 3.644528 -0.422077 26 6 0 5.152188 -0.726478 1.207425 27 6 0 3.990387 -0.016975 -0.785700 28 6 0 6.357593 -0.323695 0.655669 29 6 0 5.190400 0.387310 -1.349016 30 6 0 6.379624 0.236329 -0.627146 31 6 0 7.625804 0.653242 -1.204201 32 1 0 -1.530266 -1.997725 1.061588 33 1 0 -0.312854 1.081541 1.107242 34 1 0 -1.734965 0.429382 1.952512 35 1 0 -0.160215 -2.178906 -1.666833 36 1 0 -1.815032 -2.714679 -1.308651 37 1 0 -0.436384 -3.527157 -0.546780 38 1 0 -1.012604 1.183137 -1.366246 39 1 0 -2.758074 0.032883 -2.532530 40 1 0 -5.983066 -1.274454 0.985480 41 1 0 -5.163993 -0.273760 -3.113415 42 1 0 -3.612912 2.120653 2.212700 43 1 0 3.102403 -1.307288 3.218157 44 1 0 -2.866841 4.390484 -1.200700 45 1 0 5.152722 -1.174133 2.194963 46 1 0 3.064085 0.097095 -1.336011 47 1 0 7.280616 -0.446578 1.210560 48 1 0 5.210042 0.820222 -2.342697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599977 4.266382 6.292639 0.000000 5 N 5.073731 3.506369 6.083464 2.957324 0.000000 6 N 2.560116 5.326220 8.705706 3.094925 4.810730 7 N 5.960708 4.643087 6.400537 2.824645 1.353460 8 N 7.159196 4.713555 5.975962 4.773249 2.188183 9 N 9.348065 12.813700 15.748124 9.486525 11.058241 10 C 3.851093 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107467 6.372450 2.392301 3.829914 12 C 3.663072 2.940560 6.368702 2.407079 1.449612 13 C 5.014764 2.369928 4.133582 2.419605 2.855135 14 C 3.920875 4.115650 6.398770 2.823805 5.019490 15 C 1.745062 4.151740 7.838946 3.014586 4.311795 16 C 5.234198 1.352264 3.588337 3.734375 3.369422 17 C 6.251248 3.613616 3.610499 2.745962 3.613211 18 C 2.534357 6.247082 9.962880 4.363025 5.655949 19 C 6.542501 2.333222 2.343790 4.864660 4.395079 20 C 7.399937 4.108187 2.353817 4.133898 4.586476 21 C 5.942808 3.576597 5.813241 4.189468 1.340495 22 C 1.715573 6.006513 10.146874 5.111299 5.867807 23 C 7.497607 3.587480 1.341089 4.989520 4.889868 24 C 3.981632 7.621967 11.115705 5.148887 6.606538 25 C 7.097853 5.188433 6.301246 4.033036 2.089245 26 C 4.705682 8.724096 12.422730 6.530627 7.788819 27 C 4.968923 8.020745 11.039459 4.835783 6.609050 28 C 6.079666 9.992249 13.521482 7.446430 8.794533 29 C 6.287192 9.381867 12.256319 6.007710 7.764745 30 C 6.759470 10.288269 13.446802 7.222749 8.784542 31 C 8.190513 11.681128 14.707385 8.451155 10.022747 32 H 2.775302 2.360471 6.079999 3.304452 4.075761 33 H 3.334645 3.904128 7.419231 2.568589 2.075251 34 H 3.345924 2.317149 6.386582 3.352810 2.059628 35 H 4.387924 4.966743 6.945282 2.534291 5.202378 36 H 4.787606 3.925387 5.467894 3.116177 5.151502 37 H 3.827554 4.629703 7.092744 3.850177 5.928581 38 H 5.212972 4.584241 6.350785 0.972465 2.488916 39 H 6.458367 4.491677 4.493329 2.328563 3.847897 40 H 6.948918 2.570449 2.608363 5.836197 5.085216 41 H 8.352751 5.191101 2.597613 4.752797 5.392162 42 H 5.822818 3.152410 5.825098 4.845600 2.128041 43 H 2.452463 6.815569 11.105589 6.150868 6.683298 44 H 8.043935 6.190498 6.756431 4.633803 3.130097 45 H 4.439358 8.714696 12.667049 7.041155 8.081356 46 H 4.898131 7.387203 10.111248 3.882054 5.891214 47 H 6.780327 10.858652 14.518046 8.493230 9.731032 48 H 7.108234 9.845333 12.366727 6.148158 8.025835 6 7 8 9 10 6 N 0.000000 7 N 5.130184 0.000000 8 N 6.979844 2.254800 0.000000 9 N 7.612526 10.697568 12.767481 0.000000 10 C 3.203319 2.980935 4.424066 10.334102 0.000000 11 C 2.491409 4.471365 5.864630 10.046105 1.558379 12 C 3.550875 2.430184 3.603346 10.352861 1.548996 13 C 4.652127 3.361865 4.203272 11.780103 1.536037 14 C 3.034515 5.407016 6.926098 10.127862 2.553807 15 C 1.297412 4.929552 6.487558 8.869533 2.546974 16 C 5.509434 4.205277 4.389354 12.885659 2.574316 17 C 5.475697 3.644495 4.510119 12.167475 2.548398 18 C 1.379280 6.026968 7.802343 6.864838 4.411132 19 C 6.842313 5.099504 4.859802 14.184063 3.864225 20 C 6.815213 4.634873 4.968089 13.523723 3.842647 21 C 6.048894 2.199934 1.323592 12.300370 3.533914 22 C 2.314152 6.502293 7.984876 7.766181 4.791645 23 C 7.380610 5.253431 5.111352 14.449549 4.328439 24 C 2.458194 6.738505 8.669329 5.389345 5.515861 25 C 6.440579 1.321886 1.355359 11.802342 4.085026 26 C 3.736012 7.974088 9.820852 4.831786 6.818716 27 C 2.841277 6.461523 8.565889 4.832362 5.546674 28 C 4.873810 8.820722 10.747218 3.509321 7.911933 29 C 4.223877 7.475211 9.609297 3.509806 6.840829 30 C 5.069603 8.599229 10.651647 2.595181 7.922380 31 C 6.470750 9.730168 11.798225 1.159990 9.243853 32 H 3.327940 4.961095 5.978715 10.940100 2.140779 33 H 2.963407 2.720346 4.198943 9.367567 2.164663 34 H 3.990515 3.305011 3.917095 10.997025 2.197729 35 H 2.808314 5.334494 7.110450 9.347021 2.829892 36 H 4.068562 5.512298 6.830496 11.091517 2.771281 37 H 3.275054 6.411617 7.883651 10.194454 3.500351 38 H 3.769277 1.992703 4.082583 9.652305 1.934924 39 H 5.246853 3.540251 4.826738 11.463731 2.713360 40 H 7.577841 5.922271 5.387347 15.027086 4.725781 41 H 7.554697 5.218437 5.569666 13.929754 4.711382 42 H 6.374781 3.227741 2.152807 12.896391 3.924951 43 H 3.356706 7.350416 8.732264 7.730812 5.807807 44 H 7.161850 2.101101 2.150378 12.001052 4.923960 45 H 4.091004 8.430757 10.130949 5.633760 7.125985 46 H 2.472328 5.646438 7.817283 5.650043 4.743967 47 H 5.836488 9.801770 11.668816 3.492021 8.899843 48 H 4.856295 7.559676 9.748021 3.492521 7.153795 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910868 3.075601 0.000000 15 C 1.507521 2.900488 3.870881 2.495283 0.000000 16 C 3.167047 3.088356 1.393887 3.838218 4.492065 17 C 3.566955 3.638555 1.394847 3.628176 4.912571 18 C 3.672774 4.411359 5.890095 4.293259 2.217667 19 C 4.447830 4.387816 2.448940 4.861255 5.831790 20 C 4.744532 4.798097 2.438510 4.689347 6.168513 21 C 4.829742 2.528403 3.456381 6.032854 5.413936 22 C 3.915463 4.550950 6.181933 4.770534 2.436321 23 C 5.075480 5.073378 2.792502 5.193771 6.529322 24 C 4.940980 5.523111 7.020978 5.352689 3.585935 25 C 5.612395 3.475133 4.082721 6.531257 6.171737 26 C 6.160038 6.702644 8.326462 6.588469 4.722508 27 C 5.225782 5.709711 7.008733 5.442082 4.126387 28 C 7.353891 7.816220 9.424177 7.674015 5.972475 29 C 6.587162 6.980043 8.277195 6.709957 5.511083 30 C 7.538243 7.937794 9.403587 7.727637 6.302779 31 C 8.918950 9.261403 10.705311 9.041640 7.719889 32 H 1.093373 2.820529 2.635024 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184076 2.624483 34 H 2.746387 1.088996 2.863280 4.224673 3.072181 35 H 2.167523 4.191352 3.541640 1.090540 2.755534 36 H 2.171110 4.245546 2.704477 1.092564 3.447494 37 H 2.163683 4.706011 4.018139 1.092475 2.726296 38 H 3.224458 2.424209 2.713717 3.780612 3.754830 39 H 3.754470 3.880305 2.130390 3.633505 4.938754 40 H 5.160774 5.067974 3.424295 5.641894 6.474506 41 H 5.625565 5.706123 3.422494 5.392032 7.024177 42 H 4.987901 2.864176 3.752754 6.272074 5.568964 43 H 4.950324 5.421579 7.181497 5.813788 3.495962 44 H 6.467540 4.458241 4.880702 7.254561 7.021167 45 H 6.338577 6.920431 8.607293 6.861675 4.845986 46 H 4.582741 5.062489 6.147604 4.727572 3.726324 47 H 8.289239 8.741986 10.415477 8.629901 6.866073 48 H 7.054314 7.379525 8.512969 7.064504 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630493 6.796657 0.000000 19 C 1.383863 2.783039 7.992236 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512029 4.146753 6.838795 4.231518 4.779847 22 C 6.655484 7.280583 1.367523 8.010892 8.550743 23 C 2.364916 2.384082 8.635226 1.385969 1.384973 24 C 7.900452 7.769713 1.475712 9.253979 9.142556 25 C 4.684211 4.172530 7.311518 5.295700 4.835369 26 C 9.124033 9.134249 2.510025 10.489314 10.501497 27 C 8.073570 7.529094 2.484006 9.380054 8.907229 28 C 10.313290 10.122984 3.780484 11.671267 11.503099 29 C 9.392337 8.694615 3.763632 10.680603 10.061101 30 C 10.434842 9.928077 4.269693 11.759578 11.305322 31 C 11.782566 11.147449 5.704861 13.092287 12.514232 32 H 2.751663 3.850939 4.310081 3.981705 4.821154 33 H 4.138220 4.472348 3.619457 5.461278 5.724321 34 H 2.923702 4.160189 4.698436 4.202707 5.157791 35 H 4.564618 3.834072 4.109979 5.586511 4.990258 36 H 3.376055 3.006294 5.356502 4.162997 3.855163 37 H 4.557577 4.631623 4.321700 5.526006 5.585395 38 H 3.997468 2.872515 4.912986 5.045491 4.186857 39 H 3.350781 1.082977 6.587301 3.865981 2.145394 40 H 2.151584 3.865424 8.647357 1.082440 3.409944 41 H 3.839248 2.163307 8.901994 3.399854 1.083114 42 H 3.413249 4.633350 7.090258 4.059837 5.146843 43 H 7.572761 8.317655 2.212348 8.917904 9.574974 44 H 5.568684 4.711566 8.037492 6.063692 5.265603 45 H 9.261982 9.535344 2.740331 10.627867 10.875430 46 H 7.296583 6.558267 2.673215 8.560907 7.928049 47 H 11.252671 11.158002 4.654811 12.618302 12.535833 48 H 9.717651 8.765320 4.630805 10.952073 10.099497 21 22 23 24 25 21 C 0.000000 22 C 6.887662 0.000000 23 C 4.793462 8.844205 0.000000 24 C 7.842655 2.537908 9.783345 0.000000 25 C 2.091263 7.716003 5.337622 8.015505 0.000000 26 C 8.968327 3.031606 11.090588 1.400527 9.218736 27 C 7.911466 3.763483 9.721498 1.400276 7.722495 28 C 9.998715 4.411699 12.189113 2.421695 10.037662 29 C 9.059192 4.946479 10.951835 2.422008 8.677668 30 C 10.040597 5.207963 12.127604 2.794165 9.793270 31 C 11.272557 6.619175 13.399295 4.229356 10.873804 32 H 4.832720 4.221125 4.846484 5.693969 5.970461 33 H 3.238990 3.841495 6.110581 4.617056 3.884519 34 H 2.644548 4.518950 5.146545 5.956932 4.136226 35 H 6.343378 4.880545 5.735467 4.918471 6.513516 36 H 6.019935 5.791779 4.337660 6.413287 6.495694 37 H 6.910566 4.657046 5.955724 5.393468 7.551912 38 H 3.704741 5.656226 5.087456 5.588544 3.184607 39 H 4.596150 7.261517 3.369174 7.389682 4.183261 40 H 4.721933 8.516104 2.161383 9.973616 6.026175 41 H 5.584358 9.420556 2.144243 9.811926 5.309299 42 H 1.080325 6.935347 4.875559 8.213245 3.150623 43 H 7.626674 1.079884 9.814447 2.942687 8.520585 44 H 3.135518 8.553137 5.900927 8.605626 1.080409 45 H 9.184064 2.744608 11.344263 2.162193 9.659244 46 H 7.221678 4.025472 8.807193 2.146568 6.913561 47 H 10.898872 5.074872 13.184649 3.404355 11.000216 48 H 9.326541 5.884771 11.093077 3.404982 8.707065 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803861 6.149265 8.073751 7.527732 8.391017 33 H 5.757227 4.827821 6.831799 6.066380 6.965038 34 H 7.023108 6.362130 8.230335 7.672193 8.516951 35 H 6.212289 4.762125 7.163633 5.942689 7.048673 36 H 7.669794 6.422926 8.738830 7.661595 8.736434 37 H 6.492548 5.654624 7.606982 6.901257 7.786415 38 H 6.948027 5.177569 7.789640 6.253871 7.489175 39 H 8.782719 6.971057 9.663703 8.043915 9.336456 40 H 11.150938 10.207257 12.381623 11.535063 12.558628 41 H 11.193668 9.449173 12.122517 10.524427 11.819340 42 H 9.270584 8.448078 10.383167 9.653425 10.557755 43 H 2.929506 4.299337 4.257941 5.300044 5.282924 44 H 9.812604 8.162077 10.524247 8.998140 10.152984 45 H 1.084263 3.402115 2.131756 3.872894 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279402 3.311503 0.000000 34 H 9.881242 2.593549 1.778255 0.000000 35 H 8.298022 3.058455 4.283609 4.731032 0.000000 36 H 10.024130 2.492619 4.743876 4.530642 1.775885 37 H 9.105318 2.474385 4.898075 4.856642 1.774421 38 H 8.656162 4.034877 2.572569 3.479095 3.481415 39 H 10.486860 4.306804 4.508517 4.617311 3.519988 40 H 13.918048 4.511801 6.141403 4.678094 6.462074 41 H 12.964695 5.797127 6.571478 6.157618 5.546168 42 H 11.837958 4.756419 3.632104 2.540626 6.742263 43 H 6.622846 5.156463 4.671879 5.293204 5.938646 44 H 11.138339 6.907503 4.774783 5.187891 7.120393 45 H 4.583639 6.828263 6.011966 7.076036 6.644572 46 H 4.597385 5.589706 4.282796 5.827151 3.960522 47 H 2.675786 8.947619 7.746394 9.088372 8.163719 48 H 2.675810 8.059884 6.517112 8.175249 6.187990 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979971 4.815643 0.000000 39 H 3.152190 4.691197 2.393735 0.000000 40 H 4.970895 6.179658 6.022944 4.948343 0.000000 41 H 4.520043 6.286691 4.733833 2.493973 4.298048 42 H 6.246017 7.042927 4.522101 5.254212 4.318616 43 H 6.830367 5.623663 6.644716 8.319354 9.355836 44 H 7.183404 8.308055 3.708460 4.557882 6.825084 45 H 7.949729 6.655223 7.500012 9.294449 11.201727 46 H 5.631394 5.100135 4.218981 5.944184 9.440414 47 H 9.706777 8.492957 8.835916 10.724547 13.291400 48 H 7.931988 7.348956 6.309238 8.009171 11.863815 41 42 43 44 45 41 H 0.000000 42 H 6.042067 0.000000 43 H 10.463761 7.606391 0.000000 44 H 5.539906 4.166540 9.360704 0.000000 45 H 11.637189 9.364416 2.295314 10.334838 0.000000 46 H 8.426029 7.827544 4.765943 7.323072 4.294904 47 H 13.175542 11.236722 4.714736 11.497053 2.454856 48 H 10.459991 10.014354 6.315975 8.904323 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833753 0.0627198 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9423283801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9002110942 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.000002 0.000002 -0.000002 Rot= 1.000000 0.000010 0.000003 -0.000005 Ang= 0.00 deg. B after Tr= -0.000000 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 3.00D-15 for 2617. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3031 1641. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3121 594. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 3 cycles NFock= 3 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 0.000000565 -0.000003484 -0.000002335 2 9 0.000000390 -0.000002282 -0.000000359 3 9 -0.000000295 0.000001990 0.000000460 4 8 -0.000000266 0.000001636 0.000000622 5 7 0.000000329 -0.000000908 0.000003226 6 7 0.000000178 -0.000000419 -0.000001679 7 7 0.000000031 0.000000694 0.000004087 8 7 0.000000258 -0.000000759 0.000005619 9 7 -0.000000058 0.000001988 -0.000000695 10 6 0.000000019 0.000000145 0.000000141 11 6 0.000000028 -0.000000342 -0.000001728 12 6 0.000000290 -0.000001377 0.000001487 13 6 -0.000000058 0.000000737 0.000000209 14 6 -0.000000262 0.000001111 -0.000003038 15 6 -0.000000069 -0.000001302 -0.000001768 16 6 0.000000045 -0.000000563 0.000000002 17 6 -0.000000449 0.000002362 0.000000529 18 6 0.000000385 -0.000001585 -0.000001657 19 6 0.000000019 -0.000000191 0.000000041 20 6 -0.000000472 0.000002868 0.000000695 21 6 0.000000230 -0.000001591 0.000004171 22 6 0.000000463 -0.000003092 -0.000002208 23 6 -0.000000300 0.000001578 0.000000319 24 6 0.000000028 -0.000000765 -0.000001550 25 6 0.000000008 0.000000512 0.000005608 26 6 0.000000299 -0.000001829 -0.000002056 27 6 -0.000000130 0.000000982 -0.000000783 28 6 0.000000200 -0.000000994 -0.000001959 29 6 -0.000000125 0.000001592 -0.000000450 30 6 0.000000054 0.000000661 -0.000001117 31 6 -0.000000903 0.000001138 -0.000000449 32 1 0.000000178 -0.000001332 -0.000002189 33 1 0.000000279 -0.000001457 0.000001609 34 1 0.000000475 -0.000002569 0.000001082 35 1 -0.000000431 0.000002157 -0.000002714 36 1 -0.000000369 0.000001735 -0.000003033 37 1 -0.000000213 0.000000684 -0.000004421 38 1 -0.000000273 0.000001820 0.000001896 39 1 -0.000000572 0.000003383 0.000000806 40 1 0.000000196 -0.000001173 -0.000000196 41 1 -0.000000708 0.000004201 0.000000945 42 1 0.000000559 -0.000002866 0.000003758 43 1 0.000000683 -0.000004323 -0.000002322 44 1 -0.000000128 0.000001613 0.000006556 45 1 0.000000482 -0.000003099 -0.000002606 46 1 -0.000000301 0.000001669 -0.000000443 47 1 0.000000235 -0.000001870 -0.000002151 48 1 -0.000000524 0.000002914 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006556 RMS 0.000001805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000064 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= -4.14D-11 DEPred=-2.47D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00314 0.00443 0.00454 0.00525 0.00778 Eigenvalues --- 0.00859 0.01036 0.01222 0.01497 0.01565 Eigenvalues --- 0.01725 0.01871 0.02022 0.02100 0.02136 Eigenvalues --- 0.02153 0.02167 0.02191 0.02199 0.02212 Eigenvalues --- 0.02214 0.02222 0.02243 0.02255 0.02258 Eigenvalues --- 0.02278 0.02286 0.02313 0.02398 0.02484 Eigenvalues --- 0.02516 0.02728 0.03669 0.03929 0.04793 Eigenvalues --- 0.05168 0.05332 0.05511 0.05614 0.05645 Eigenvalues --- 0.05702 0.06032 0.06442 0.06621 0.07917 Eigenvalues --- 0.08299 0.08434 0.09263 0.09585 0.12493 Eigenvalues --- 0.14668 0.15220 0.15551 0.15918 0.15983 Eigenvalues --- 0.15994 0.16001 0.16008 0.16010 0.16017 Eigenvalues --- 0.16044 0.16113 0.16199 0.16499 0.17162 Eigenvalues --- 0.18603 0.20095 0.21626 0.22118 0.22218 Eigenvalues --- 0.22877 0.23169 0.23283 0.24095 0.24121 Eigenvalues --- 0.24657 0.24868 0.25015 0.25136 0.25603 Eigenvalues --- 0.25879 0.26262 0.26657 0.27925 0.28294 Eigenvalues --- 0.28911 0.29581 0.30903 0.31674 0.32071 Eigenvalues --- 0.32883 0.33388 0.33713 0.34509 0.34525 Eigenvalues --- 0.34599 0.34728 0.34886 0.35041 0.35257 Eigenvalues --- 0.35492 0.35505 0.35589 0.35619 0.35674 Eigenvalues --- 0.35759 0.35808 0.36066 0.36080 0.36592 Eigenvalues --- 0.37164 0.40806 0.41820 0.42377 0.42806 Eigenvalues --- 0.43028 0.43755 0.44343 0.46093 0.46677 Eigenvalues --- 0.46768 0.47002 0.47648 0.47885 0.48055 Eigenvalues --- 0.48491 0.49291 0.50069 0.50685 0.52298 Eigenvalues --- 0.52599 0.53755 0.55737 0.56566 0.61412 Eigenvalues --- 0.63981 0.67747 1.33723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-7.63668065D-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= 3.14210291D-03 Quartic linear search produced a step of -0.16749. Iteration 1 RMS(Cart)= 0.00000862 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 3.29769 -0.00000 -0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 -0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 -0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 0.00000 -0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 -0.00000 -0.00000 -0.00000 2.94491 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 2.84880 -0.00000 -0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 -0.00000 0.00000 0.00000 2.05791 R24 2.63406 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 -0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 -0.00000 0.00000 2.04551 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 2.64661 0.00000 -0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 -0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 -0.00000 -0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 0.00000 -0.00000 0.00000 0.00000 1.87496 A3 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 -0.00000 -0.00000 0.00000 -0.00000 2.26772 A6 1.95225 0.00000 -0.00000 0.00000 0.00000 1.95225 A7 1.79218 -0.00000 -0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 -0.00000 -0.00000 0.00000 -0.00000 1.79123 A9 1.87558 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 0.00000 -0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 -0.00000 -0.00000 0.00000 -0.00000 1.91076 A14 1.92111 0.00000 0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 0.00000 0.00000 -0.00000 0.00000 1.96070 A17 1.85604 -0.00000 -0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 -0.00000 -0.00000 0.00000 0.00000 1.92595 A19 1.89807 0.00000 -0.00000 0.00000 -0.00000 1.89807 A20 1.87429 0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 -0.00000 -0.00000 0.00000 -0.00000 1.93205 A22 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 -0.00000 -0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 -0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 -0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 -0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 0.00000 -0.00000 0.00000 0.00000 1.92576 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 0.00000 -0.00000 0.00000 0.00000 1.91847 A33 1.90018 0.00000 0.00000 -0.00000 0.00000 1.90018 A34 1.89799 -0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 -0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 -0.00000 -0.00000 0.00000 0.00000 2.18402 A39 2.08222 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.294375D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701474 2.596202 2 9 0 -3.549687 -0.999402 1.766646 3 9 0 -6.991885 -0.956864 -1.398838 4 8 0 -0.814835 0.236306 -1.265783 5 7 0 -2.119029 2.019096 0.700560 6 7 0 1.555731 -1.052741 0.249913 7 7 0 -1.848834 2.725696 -0.421744 8 7 0 -3.658605 3.572126 0.623440 9 7 0 8.632987 0.990697 -1.670334 10 6 0 -1.514115 -0.222445 -0.134677 11 6 0 -0.878732 -1.580949 0.288761 12 6 0 -1.367028 0.817485 1.003875 13 6 0 -2.998753 -0.433059 -0.467697 14 6 0 -0.818907 -2.561927 -0.886634 15 6 0 0.489458 -1.408508 0.897810 16 6 0 -3.943044 -0.805892 0.487411 17 6 0 -3.470908 -0.247749 -1.767054 18 6 0 2.658960 -0.984311 1.074906 19 6 0 -5.286151 -0.988186 0.208284 20 6 0 -4.810077 -0.420046 -2.100261 21 6 0 -3.203600 2.529756 1.300443 22 6 0 2.417500 -1.300466 2.383287 23 6 0 -5.695421 -0.787359 -1.100562 24 6 0 3.953995 -0.573953 0.498522 25 6 0 -2.799166 3.644528 -0.422084 26 6 0 5.152190 -0.726492 1.207418 27 6 0 3.990385 -0.016960 -0.785694 28 6 0 6.357595 -0.323708 0.655662 29 6 0 5.190397 0.387326 -1.349010 30 6 0 6.379623 0.236331 -0.627146 31 6 0 7.625802 0.653245 -1.204201 32 1 0 -1.530266 -1.997723 1.061592 33 1 0 -0.312855 1.081541 1.107243 34 1 0 -1.734968 0.429384 1.952511 35 1 0 -0.160221 -2.178910 -1.666831 36 1 0 -1.815035 -2.714685 -1.308641 37 1 0 -0.436383 -3.527158 -0.546773 38 1 0 -1.012601 1.183135 -1.366245 39 1 0 -2.758074 0.032883 -2.532529 40 1 0 -5.983066 -1.274457 0.985480 41 1 0 -5.163992 -0.273760 -3.113415 42 1 0 -3.612916 2.120655 2.212692 43 1 0 3.102404 -1.307283 3.218158 44 1 0 -2.866833 4.390484 -1.200707 45 1 0 5.152726 -1.174159 2.194951 46 1 0 3.064081 0.097120 -1.336000 47 1 0 7.280620 -0.446602 1.210547 48 1 0 5.210037 0.820251 -2.342685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599976 4.266382 6.292640 0.000000 5 N 5.073731 3.506373 6.083465 2.957324 0.000000 6 N 2.560116 5.326219 8.705705 3.094924 4.810730 7 N 5.960706 4.643092 6.400541 2.824645 1.353460 8 N 7.159196 4.713560 5.975961 4.773247 2.188183 9 N 9.348064 12.813699 15.748122 9.486522 11.058236 10 C 3.851093 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107465 6.372450 2.392301 3.829913 12 C 3.663071 2.940561 6.368702 2.407079 1.449612 13 C 5.014764 2.369928 4.133582 2.419605 2.855136 14 C 3.920875 4.115646 6.398768 2.823806 5.019490 15 C 1.745062 4.151739 7.838946 3.014585 4.311795 16 C 5.234198 1.352264 3.588337 3.734375 3.369425 17 C 6.251249 3.613616 3.610499 2.745962 3.613209 18 C 2.534357 6.247082 9.962880 4.363024 5.655950 19 C 6.542501 2.333222 2.343790 4.864660 4.395081 20 C 7.399938 4.108187 2.353817 4.133898 4.586475 21 C 5.942809 3.576602 5.813239 4.189466 1.340496 22 C 1.715573 6.006514 10.146874 5.111298 5.867807 23 C 7.497607 3.587481 1.341089 4.989520 4.889868 24 C 3.981632 7.621967 11.115704 5.148886 6.606537 25 C 7.097852 5.188439 6.301249 4.033035 2.089245 26 C 4.705683 8.724098 12.422730 6.530627 7.788825 27 C 4.968922 8.020742 11.039457 4.835779 6.609040 28 C 6.079666 9.992251 13.521482 7.446429 8.794537 29 C 6.287191 9.381865 12.256318 6.007706 7.764735 30 C 6.759469 10.288268 13.446800 7.222747 8.784539 31 C 8.190512 11.681127 14.707383 8.451152 10.022743 32 H 2.775302 2.360467 6.079999 3.304452 4.075760 33 H 3.334642 3.904128 7.419231 2.568590 2.075251 34 H 3.345926 2.317150 6.386580 3.352811 2.059628 35 H 4.387927 4.966738 6.945276 2.534290 5.202376 36 H 4.787605 3.925380 5.467892 3.116182 5.151504 37 H 3.827553 4.629700 7.092746 3.850177 5.928581 38 H 5.212970 4.584243 6.350787 0.972465 2.488915 39 H 6.458368 4.491678 4.493329 2.328563 3.847894 40 H 6.948919 2.570449 2.608363 5.836197 5.085219 41 H 8.352752 5.191101 2.597613 4.752798 5.392161 42 H 5.822821 3.152414 5.825093 4.845598 2.128041 43 H 2.452463 6.815570 11.105590 6.150866 6.683297 44 H 8.043933 6.190504 6.756436 4.633802 3.130097 45 H 4.439360 8.714699 12.667049 7.041156 8.081368 46 H 4.898130 7.387198 10.111245 3.882047 5.891196 47 H 6.780328 10.858654 14.518046 8.493230 9.731040 48 H 7.108232 9.845328 12.366724 6.148153 8.025819 6 7 8 9 10 6 N 0.000000 7 N 5.130182 0.000000 8 N 6.979843 2.254800 0.000000 9 N 7.612526 10.697560 12.767475 0.000000 10 C 3.203319 2.980936 4.424065 10.334100 0.000000 11 C 2.491410 4.471365 5.864630 10.046105 1.558378 12 C 3.550876 2.430184 3.603346 10.352859 1.548996 13 C 4.652127 3.361868 4.203271 11.780101 1.536037 14 C 3.034516 5.407017 6.926097 10.127864 2.553807 15 C 1.297412 4.929551 6.487559 8.869533 2.546974 16 C 5.509434 4.205281 4.389357 12.885657 2.574316 17 C 5.475698 3.644496 4.510115 12.167473 2.548399 18 C 1.379280 6.026966 7.802344 6.864838 4.411132 19 C 6.842312 5.099509 4.859805 14.184061 3.864225 20 C 6.815213 4.634875 4.968085 13.523720 3.842647 21 C 6.048895 2.199934 1.323592 12.300366 3.533913 22 C 2.314152 6.502291 7.984877 7.766181 4.791645 23 C 7.380610 5.253435 5.111351 14.449547 4.328439 24 C 2.458194 6.738501 8.669328 5.389345 5.515861 25 C 6.440577 1.321886 1.355359 11.802333 4.085026 26 C 3.736011 7.974091 9.820859 4.831785 6.818717 27 C 2.841278 6.461509 8.565877 4.832362 5.546671 28 C 4.873810 8.820722 10.747224 3.509321 7.911934 29 C 4.223878 7.475197 9.609284 3.509806 6.840826 30 C 5.069603 8.599223 10.651643 2.595181 7.922379 31 C 6.470750 9.730160 11.798219 1.159990 9.243851 32 H 3.327941 4.961094 5.978714 10.940100 2.140779 33 H 2.963408 2.720346 4.198943 9.367565 2.164664 34 H 3.990518 3.305011 3.917096 10.997025 2.197729 35 H 2.808318 5.334493 7.110446 9.347028 2.829890 36 H 4.068564 5.512302 6.830497 11.091522 2.771283 37 H 3.275052 6.411617 7.883651 10.194453 3.500351 38 H 3.769275 1.992703 4.082581 9.652298 1.934924 39 H 5.246854 3.540250 4.826732 11.463728 2.713360 40 H 7.577840 5.922277 5.387351 15.027085 4.725781 41 H 7.554698 5.218438 5.569660 13.929751 4.711382 42 H 6.374783 3.227741 2.152807 12.896389 3.924950 43 H 3.356705 7.350412 8.732264 7.730810 5.807807 44 H 7.161848 2.101101 2.150378 12.001040 4.923960 45 H 4.091002 8.430766 10.130964 5.633760 7.125987 46 H 2.472331 5.646416 7.817261 5.650042 4.743962 47 H 5.836487 9.801774 11.668826 3.492021 8.899844 48 H 4.856296 7.559656 9.748001 3.492520 7.153791 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910868 3.075600 0.000000 15 C 1.507521 2.900489 3.870881 2.495283 0.000000 16 C 3.167046 3.088357 1.393887 3.838214 4.492065 17 C 3.566956 3.638554 1.394847 3.628177 4.912571 18 C 3.672774 4.411360 5.890095 4.293260 2.217667 19 C 4.447829 4.387817 2.448940 4.861252 5.831790 20 C 4.744533 4.798096 2.438510 4.689348 6.168513 21 C 4.829742 2.528403 3.456379 6.032853 5.413937 22 C 3.915463 4.550950 6.181933 4.770535 2.436321 23 C 5.075480 5.073378 2.792502 5.193770 6.529322 24 C 4.940981 5.523112 7.020977 5.352690 3.585935 25 C 5.612394 3.475133 4.082723 6.531257 6.171737 26 C 6.160037 6.702649 8.326463 6.588466 4.722508 27 C 5.225783 5.709704 7.008730 5.442089 4.126388 28 C 7.353890 7.816225 9.424178 7.674013 5.972475 29 C 6.587164 6.980037 8.277192 6.709965 5.511084 30 C 7.538243 7.937793 9.403586 7.727640 6.302779 31 C 8.918949 9.261401 10.705309 9.041642 7.719888 32 H 1.093373 2.820527 2.635024 2.149406 2.110280 33 H 2.842354 1.091646 3.462440 4.184076 2.624483 34 H 2.746387 1.088997 2.863279 4.224672 3.072183 35 H 2.167523 4.191352 3.541635 1.090540 2.755537 36 H 2.171110 4.245547 2.704477 1.092564 3.447494 37 H 2.163683 4.706011 4.018139 1.092475 2.726294 38 H 3.224457 2.424208 2.713719 3.780613 3.754828 39 H 3.754472 3.880304 2.130390 3.633508 4.938754 40 H 5.160772 5.067974 3.424295 5.641890 6.474505 41 H 5.625566 5.706122 3.422494 5.392033 7.024178 42 H 4.987900 2.864177 3.752751 6.272072 5.568966 43 H 4.950324 5.421578 7.181497 5.813788 3.495962 44 H 6.467539 4.458241 4.880704 7.254562 7.021166 45 H 6.338575 6.920441 8.607295 6.861667 4.845985 46 H 4.582744 5.062476 6.147600 4.727585 3.726326 47 H 8.289237 8.741993 10.415478 8.629896 6.866072 48 H 7.054316 7.379515 8.512966 7.064515 6.144268 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630494 6.796657 0.000000 19 C 1.383864 2.783040 7.992236 0.000000 20 C 2.756205 1.390714 8.135515 2.424625 0.000000 21 C 3.512030 4.146749 6.838797 4.231518 4.779842 22 C 6.655484 7.280583 1.367523 8.010892 8.550743 23 C 2.364916 2.384082 8.635227 1.385969 1.384973 24 C 7.900452 7.769712 1.475712 9.253978 9.142555 25 C 4.684216 4.172529 7.311516 5.295705 4.835370 26 C 9.124034 9.134249 2.510025 10.489314 10.501496 27 C 8.073568 7.529092 2.484006 9.380052 8.907227 28 C 10.313291 10.122983 3.780484 11.671267 11.503099 29 C 9.392335 8.694612 3.763632 10.680601 10.061099 30 C 10.434841 9.928075 4.269693 11.759577 11.305321 31 C 11.782564 11.147446 5.704860 13.092285 12.514230 32 H 2.751662 3.850940 4.310081 3.981705 4.821156 33 H 4.138220 4.472348 3.619457 5.461279 5.724321 34 H 2.923701 4.160188 4.698439 4.202706 5.157789 35 H 4.564612 3.834068 4.109984 5.586505 4.990253 36 H 3.376050 3.006299 5.356504 4.162993 3.855166 37 H 4.557576 4.631626 4.321697 5.526006 5.585398 38 H 3.997470 2.872517 4.912982 5.045493 4.186860 39 H 3.350781 1.082977 6.587301 3.865981 2.145394 40 H 2.151584 3.865424 8.647358 1.082440 3.409944 41 H 3.839248 2.163307 8.901994 3.399854 1.083114 42 H 3.413248 4.633344 7.090261 4.059835 5.146836 43 H 7.572761 8.317655 2.212348 8.917904 9.574974 44 H 5.568689 4.711566 8.037489 6.063698 5.265604 45 H 9.261984 9.535344 2.740331 10.627868 10.875430 46 H 7.296578 6.558264 2.673215 8.560903 7.928046 47 H 11.252673 11.158002 4.654811 12.618303 12.535833 48 H 9.717647 8.765317 4.630805 10.952070 10.099494 21 22 23 24 25 21 C 0.000000 22 C 6.887664 0.000000 23 C 4.793459 8.844205 0.000000 24 C 7.842656 2.537908 9.783345 0.000000 25 C 2.091263 7.716001 5.337625 8.015502 0.000000 26 C 8.968335 3.031608 11.090588 1.400527 9.218740 27 C 7.911456 3.763481 9.721496 1.400276 7.722480 28 C 9.998722 4.411699 12.189113 2.421695 10.037664 29 C 9.059182 4.946477 10.951833 2.422007 8.677653 30 C 10.040595 5.207962 12.127602 2.794165 9.793264 31 C 11.272554 6.619174 13.399293 4.229355 10.873795 32 H 4.832718 4.221125 4.846484 5.693969 5.970460 33 H 3.238991 3.841495 6.110582 4.617056 3.884519 34 H 2.644549 4.518953 5.146543 5.956934 4.136226 35 H 6.343375 4.880549 5.735461 4.918476 6.513513 36 H 6.019934 5.791779 4.337658 6.413289 6.495698 37 H 6.910565 4.657044 5.955726 5.393466 7.551912 38 H 3.704739 5.656222 5.087459 5.588540 3.184605 39 H 4.596145 7.261517 3.369174 7.389681 4.183258 40 H 4.721935 8.516105 2.161383 9.973615 6.026181 41 H 5.584352 9.420556 2.144243 9.811926 5.309298 42 H 1.080325 6.935351 4.875554 8.213248 3.150623 43 H 7.626676 1.079884 9.814448 2.942686 8.520582 44 H 3.135518 8.553134 5.900931 8.605621 1.080409 45 H 9.184080 2.744611 11.344264 2.162193 9.659255 46 H 7.221660 4.025470 8.807191 2.146568 6.913538 47 H 10.898883 5.074873 13.184649 3.404355 11.000223 48 H 9.326525 5.884769 11.093074 3.404981 8.707042 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453951 2.454156 1.435191 32 H 6.803860 6.149266 8.073751 7.527733 8.391017 33 H 5.757233 4.827813 6.831804 6.066373 6.965037 34 H 7.023116 6.362126 8.230342 7.672189 8.516952 35 H 6.212289 4.762137 7.163634 5.942700 7.048679 36 H 7.669792 6.422935 8.738829 7.661604 8.736438 37 H 6.492539 5.654630 7.606975 6.901262 7.786414 38 H 6.948026 5.177560 7.789638 6.253861 7.489170 39 H 8.782718 6.971055 9.663702 8.043913 9.336454 40 H 11.150939 10.207255 12.381623 11.535061 12.558627 41 H 11.193667 9.449172 12.122516 10.524425 11.819339 42 H 9.270595 8.448071 10.383176 9.653418 10.557755 43 H 2.929508 4.299334 4.257943 5.300041 5.282923 44 H 9.812607 8.162061 10.524247 8.998123 10.152975 45 H 1.084263 3.402115 2.131756 3.872894 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279401 3.311501 0.000000 34 H 9.881242 2.593547 1.778255 0.000000 35 H 8.298028 3.058455 4.283610 4.731032 0.000000 36 H 10.024134 2.492617 4.743878 4.530640 1.775885 37 H 9.105317 2.474387 4.898074 4.856642 1.774421 38 H 8.656156 4.034877 2.572569 3.479094 3.481414 39 H 10.486857 4.306807 4.508517 4.617309 3.519986 40 H 13.918046 4.511799 6.141404 4.678093 6.462067 41 H 12.964693 5.797129 6.571478 6.157615 5.546164 42 H 11.837957 4.756417 3.632105 2.540627 6.742260 43 H 6.622844 5.156463 4.671877 5.293207 5.938651 44 H 11.138328 6.907503 4.774782 5.187891 7.120390 45 H 4.583638 6.828261 6.011977 7.076048 6.644568 46 H 4.597384 5.589708 4.282781 5.827141 3.960541 47 H 2.675785 8.947618 7.746402 9.088381 8.163718 48 H 2.675809 8.059886 6.517101 8.175241 6.188005 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979978 4.815644 0.000000 39 H 3.152199 4.691202 2.393737 0.000000 40 H 4.970888 6.179656 6.022947 4.948343 0.000000 41 H 4.520048 6.286696 4.733835 2.493973 4.298048 42 H 6.246014 7.042926 4.522099 5.254205 4.318616 43 H 6.830366 5.623661 6.644712 8.319354 9.355837 44 H 7.183409 8.308055 3.708459 4.557879 6.825091 45 H 7.949722 6.655208 7.500014 9.294449 11.201729 46 H 5.631410 5.100149 4.218966 5.944182 9.440410 47 H 9.706773 8.492946 8.835916 10.724547 13.291401 48 H 7.932002 7.348967 6.309226 8.009168 11.863811 41 42 43 44 45 41 H 0.000000 42 H 6.042059 0.000000 43 H 10.463761 7.606395 0.000000 44 H 5.539906 4.166540 9.360700 0.000000 45 H 11.637188 9.364433 2.295321 10.334848 0.000000 46 H 8.426028 7.827528 4.765939 7.323047 4.294904 47 H 13.175541 11.236736 4.714739 11.497058 2.454856 48 H 10.459988 10.014340 6.315971 8.904297 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833752 0.0627199 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9424126528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9002953640 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.77D-15 for 2391. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2389 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2391. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1629 979. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 4 cycles NFock= 4 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 0.000000588 -0.000003580 -0.000002269 2 9 0.000000388 -0.000002262 -0.000000406 3 9 -0.000000322 0.000001992 0.000000454 4 8 -0.000000300 0.000001681 0.000000642 5 7 0.000000223 -0.000000873 0.000003282 6 7 -0.000000214 -0.000000546 -0.000001573 7 7 -0.000000029 0.000000595 0.000004189 8 7 0.000000206 -0.000000683 0.000005688 9 7 -0.000000600 0.000001813 -0.000000443 10 6 -0.000000031 0.000000180 0.000000114 11 6 0.000000084 -0.000000512 -0.000001742 12 6 0.000000224 -0.000001274 0.000001481 13 6 -0.000000121 0.000000727 0.000000229 14 6 -0.000000262 0.000001127 -0.000003038 15 6 0.000000478 -0.000001006 -0.000001993 16 6 0.000000070 -0.000000551 -0.000000066 17 6 -0.000000340 0.000002380 0.000000654 18 6 0.000000028 -0.000001559 -0.000001968 19 6 0.000000085 -0.000000164 0.000000028 20 6 -0.000000519 0.000002858 0.000000668 21 6 0.000000401 -0.000001800 0.000004210 22 6 0.000000485 -0.000003114 -0.000001927 23 6 -0.000000286 0.000001563 0.000000380 24 6 0.000000189 -0.000000742 -0.000001485 25 6 0.000000080 0.000000574 0.000005442 26 6 0.000000324 -0.000001893 -0.000001997 27 6 -0.000000258 0.000001019 -0.000000814 28 6 0.000000120 -0.000001061 -0.000001618 29 6 -0.000000344 0.000001576 -0.000000642 30 6 -0.000000161 0.000000595 -0.000001018 31 6 0.000000182 0.000001490 -0.000000951 32 1 0.000000156 -0.000001373 -0.000002161 33 1 0.000000266 -0.000001474 0.000001605 34 1 0.000000486 -0.000002547 0.000001072 35 1 -0.000000421 0.000002155 -0.000002690 36 1 -0.000000365 0.000001749 -0.000003043 37 1 -0.000000233 0.000000702 -0.000004421 38 1 -0.000000278 0.000001767 0.000001873 39 1 -0.000000567 0.000003379 0.000000788 40 1 0.000000189 -0.000001167 -0.000000207 41 1 -0.000000711 0.000004206 0.000000925 42 1 0.000000579 -0.000002841 0.000003721 43 1 0.000000734 -0.000004354 -0.000002288 44 1 -0.000000140 0.000001648 0.000006527 45 1 0.000000456 -0.000003037 -0.000002607 46 1 -0.000000302 0.000001575 -0.000000467 47 1 0.000000280 -0.000001799 -0.000002120 48 1 -0.000000497 0.000002859 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006527 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000059 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= 8.19D-12 DEPred=-1.29D-11 R=-6.32D-01 Trust test=-6.32D-01 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00314 0.00443 0.00454 0.00525 0.00778 Eigenvalues --- 0.00859 0.01036 0.01222 0.01497 0.01565 Eigenvalues --- 0.01725 0.01871 0.02022 0.02100 0.02136 Eigenvalues --- 0.02153 0.02167 0.02191 0.02199 0.02212 Eigenvalues --- 0.02214 0.02222 0.02243 0.02255 0.02258 Eigenvalues --- 0.02278 0.02286 0.02313 0.02398 0.02484 Eigenvalues --- 0.02516 0.02728 0.03669 0.03929 0.04793 Eigenvalues --- 0.05168 0.05332 0.05511 0.05614 0.05645 Eigenvalues --- 0.05702 0.06032 0.06442 0.06621 0.07917 Eigenvalues --- 0.08299 0.08434 0.09263 0.09585 0.12493 Eigenvalues --- 0.14668 0.15220 0.15551 0.15918 0.15983 Eigenvalues --- 0.15994 0.16001 0.16008 0.16010 0.16017 Eigenvalues --- 0.16044 0.16113 0.16199 0.16499 0.17162 Eigenvalues --- 0.18603 0.20095 0.21626 0.22118 0.22218 Eigenvalues --- 0.22877 0.23169 0.23283 0.24095 0.24121 Eigenvalues --- 0.24657 0.24868 0.25015 0.25136 0.25603 Eigenvalues --- 0.25879 0.26262 0.26657 0.27925 0.28294 Eigenvalues --- 0.28911 0.29581 0.30903 0.31674 0.32071 Eigenvalues --- 0.32883 0.33388 0.33713 0.34509 0.34525 Eigenvalues --- 0.34599 0.34728 0.34886 0.35041 0.35257 Eigenvalues --- 0.35492 0.35505 0.35589 0.35619 0.35674 Eigenvalues --- 0.35759 0.35808 0.36066 0.36080 0.36592 Eigenvalues --- 0.37164 0.40806 0.41820 0.42377 0.42806 Eigenvalues --- 0.43028 0.43755 0.44343 0.46093 0.46677 Eigenvalues --- 0.46768 0.47002 0.47648 0.47885 0.48055 Eigenvalues --- 0.48490 0.49291 0.50069 0.50685 0.52298 Eigenvalues --- 0.52599 0.53755 0.55737 0.56566 0.61412 Eigenvalues --- 0.63981 0.67747 1.33723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-4.36411461D-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= 3.14210291D-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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 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D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.506614D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763094 -1.701463 2.596203 2 9 0 -3.549691 -0.999413 1.766639 3 9 0 -6.991883 -0.956856 -1.398852 4 8 0 -0.814832 0.236311 -1.265777 5 7 0 -2.119031 2.019091 0.700573 6 7 0 1.555731 -1.052746 0.249910 7 7 0 -1.848834 2.725697 -0.421727 8 7 0 -3.658605 3.572122 0.623460 9 7 0 8.632988 0.990684 -1.670345 10 6 0 -1.514115 -0.222446 -0.134675 11 6 0 -0.878732 -1.580952 0.288759 12 6 0 -1.367030 0.817479 1.003882 13 6 0 -2.998752 -0.433058 -0.467699 14 6 0 -0.818906 -2.561927 -0.886639 15 6 0 0.489458 -1.408509 0.897808 16 6 0 -3.943045 -0.805896 0.487404 17 6 0 -3.470905 -0.247741 -1.767056 18 6 0 2.658959 -0.984306 1.074905 19 6 0 -5.286151 -0.988187 0.208274 20 6 0 -4.810073 -0.420036 -2.100267 21 6 0 -3.203602 2.529748 1.300457 22 6 0 2.417496 -1.300451 2.383289 23 6 0 -5.695419 -0.787354 -1.100572 24 6 0 3.953994 -0.573951 0.498520 25 6 0 -2.799165 3.644530 -0.422063 26 6 0 5.152186 -0.726460 1.207429 27 6 0 3.990388 -0.016993 -0.785710 28 6 0 6.357590 -0.323679 0.655671 29 6 0 5.190401 0.387289 -1.349029 30 6 0 6.379623 0.236325 -0.627152 31 6 0 7.625802 0.653235 -1.204210 32 1 0 -1.530266 -1.997728 1.061589 33 1 0 -0.312857 1.081534 1.107253 34 1 0 -1.734971 0.429373 1.952516 35 1 0 -0.160218 -2.178907 -1.666833 36 1 0 -1.815034 -2.714682 -1.308648 37 1 0 -0.436383 -3.527159 -0.546780 38 1 0 -1.012599 1.183139 -1.366236 39 1 0 -2.758069 0.032895 -2.532529 40 1 0 -5.983068 -1.274463 0.985467 41 1 0 -5.163986 -0.273744 -3.113421 42 1 0 -3.612920 2.120642 2.212704 43 1 0 3.102399 -1.307261 3.218161 44 1 0 -2.866830 4.390491 -1.200681 45 1 0 5.152719 -1.174099 2.194974 46 1 0 3.064087 0.097063 -1.336027 47 1 0 7.280612 -0.446548 1.210568 48 1 0 5.210044 0.820184 -2.342717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447602 0.000000 3 F 8.755259 4.676626 0.000000 4 O 4.599968 4.266382 6.292639 0.000000 5 N 5.073715 3.506373 6.083464 2.957325 0.000000 6 N 2.560116 5.326222 8.705705 3.094922 4.810733 7 N 5.960689 4.643092 6.400540 2.824646 1.353460 8 N 7.159179 4.713561 5.975963 4.773249 2.188183 9 N 9.348065 12.813704 15.748117 9.486520 11.058245 10 C 3.851086 2.891754 5.669519 1.406714 2.467397 11 C 2.834503 3.107465 6.372451 2.392302 3.829913 12 C 3.663057 2.940561 6.368701 2.407079 1.449611 13 C 5.014761 2.369928 4.133582 2.419605 2.855136 14 C 3.920881 4.115643 6.398769 2.823808 5.019490 15 C 1.745063 4.151741 7.838947 3.014582 4.311792 16 C 5.234197 1.352264 3.588337 3.734375 3.369425 17 C 6.251246 3.613616 3.610499 2.745962 3.613209 18 C 2.534357 6.247084 9.962880 4.363017 5.655944 19 C 6.542503 2.333222 2.343790 4.864660 4.395081 20 C 7.399937 4.108187 2.353817 4.133898 4.586475 21 C 5.942793 3.576602 5.813239 4.189467 1.340495 22 C 1.715573 6.006514 10.146874 5.111288 5.867791 23 C 7.497608 3.587481 1.341089 4.989520 4.889868 24 C 3.981633 7.621970 11.115703 5.148880 6.606536 25 C 7.097835 5.188440 6.301250 4.033037 2.089245 26 C 4.705683 8.724098 12.422729 6.530619 7.788809 27 C 4.968924 8.020750 11.039455 4.835780 6.609060 28 C 6.079666 9.992251 13.521479 7.446422 8.794526 29 C 6.287192 9.381873 12.256314 6.007708 7.764756 30 C 6.759470 10.288273 13.446797 7.222744 8.784544 31 C 8.190513 11.681132 14.707379 8.451150 10.022751 32 H 2.775303 2.360468 6.080004 3.304453 4.075759 33 H 3.334624 3.904129 7.419230 2.568589 2.075250 34 H 3.345911 2.317151 6.386581 3.352811 2.059628 35 H 4.387930 4.966736 6.945276 2.534293 5.202379 36 H 4.787611 3.925376 5.467893 3.116183 5.151503 37 H 3.827565 4.629697 7.092747 3.850179 5.928581 38 H 5.212959 4.584242 6.350786 0.972465 2.488916 39 H 6.458365 4.491678 4.493329 2.328563 3.847894 40 H 6.948921 2.570449 2.608363 5.836197 5.085218 41 H 8.352752 5.191101 2.597613 4.752797 5.392160 42 H 5.822805 3.152414 5.825093 4.845599 2.128041 43 H 2.452463 6.815569 11.105589 6.150855 6.683277 44 H 8.043916 6.190505 6.756437 4.633804 3.130097 45 H 4.439358 8.714696 12.667049 7.041145 8.081339 46 H 4.898132 7.387209 10.111243 3.882054 5.891234 47 H 6.780327 10.858653 14.518044 8.493221 9.731020 48 H 7.108234 9.845339 12.366720 6.148158 8.025853 6 7 8 9 10 6 N 0.000000 7 N 5.130184 0.000000 8 N 6.979846 2.254800 0.000000 9 N 7.612526 10.697566 12.767484 0.000000 10 C 3.203319 2.980937 4.424066 10.334102 0.000000 11 C 2.491409 4.471365 5.864631 10.046104 1.558379 12 C 3.550880 2.430183 3.603346 10.352867 1.548996 13 C 4.652127 3.361868 4.203273 11.780100 1.536037 14 C 3.034513 5.407019 6.926099 10.127860 2.553808 15 C 1.297411 4.929547 6.487556 8.869533 2.546973 16 C 5.509435 4.205281 4.389358 12.885659 2.574316 17 C 5.475696 3.644497 4.510117 12.167468 2.548398 18 C 1.379280 6.026958 7.802337 6.864838 4.411129 19 C 6.842314 5.099508 4.859806 14.184061 3.864225 20 C 6.815212 4.634875 4.968087 13.523714 3.842647 21 C 6.048898 2.199934 1.323593 12.300376 3.533914 22 C 2.314152 6.502273 7.984859 7.766182 4.791639 23 C 7.380610 5.253434 5.111353 14.449544 4.328439 24 C 2.458194 6.738497 8.669326 5.389345 5.515859 25 C 6.440579 1.321886 1.355359 11.802340 4.085027 26 C 3.736013 7.974072 9.820839 4.831786 6.818712 27 C 2.841276 6.461528 8.565898 4.832362 5.546676 28 C 4.873811 8.820708 10.747208 3.509321 7.911930 29 C 4.223877 7.475217 9.609307 3.509806 6.840830 30 C 5.069603 8.599226 10.651648 2.595181 7.922380 31 C 6.470750 9.730165 11.798226 1.159990 9.243852 32 H 3.327940 4.961094 5.978714 10.940100 2.140779 33 H 2.963412 2.720345 4.198942 9.367575 2.164663 34 H 3.990521 3.305011 3.917095 10.997034 2.197729 35 H 2.808314 5.334497 7.110450 9.347020 2.829891 36 H 4.068561 5.512304 6.830498 11.091516 2.771282 37 H 3.275050 6.411619 7.883652 10.194449 3.500352 38 H 3.769274 1.992705 4.082583 9.652299 1.934924 39 H 5.246852 3.540251 4.826734 11.463721 2.713360 40 H 7.577842 5.922277 5.387352 15.027086 4.725781 41 H 7.554696 5.218438 5.569662 13.929743 4.711382 42 H 6.374786 3.227741 2.152807 12.896401 3.924950 43 H 3.356706 7.350390 8.732241 7.730813 5.807799 44 H 7.161849 2.101101 2.150378 12.001045 4.923961 45 H 4.091005 8.430734 10.130929 5.633760 7.125979 46 H 2.472326 5.646456 7.817303 5.650042 4.743972 47 H 5.836489 9.801751 11.668800 3.492021 8.899838 48 H 4.856294 7.559692 9.748041 3.492520 7.153799 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526732 2.528222 0.000000 14 C 1.532140 3.910868 3.075601 0.000000 15 C 1.507521 2.900486 3.870881 2.495284 0.000000 16 C 3.167047 3.088357 1.393887 3.838213 4.492066 17 C 3.566958 3.638554 1.394847 3.628179 4.912571 18 C 3.672774 4.411356 5.890093 4.293261 2.217667 19 C 4.447830 4.387816 2.448940 4.861252 5.831791 20 C 4.744535 4.798096 2.438510 4.689350 6.168514 21 C 4.829742 2.528403 3.456380 6.032853 5.413935 22 C 3.915464 4.550937 6.181929 4.770540 2.436321 23 C 5.075482 5.073378 2.792502 5.193771 6.529323 24 C 4.940980 5.523112 7.020976 5.352690 3.585935 25 C 5.612395 3.475132 4.082724 6.531260 6.171734 26 C 6.160039 6.702638 8.326459 6.588475 4.722509 27 C 5.225781 5.709721 7.008732 5.442076 4.126386 28 C 7.353891 7.816218 9.424174 7.674020 5.972476 29 C 6.587161 6.980054 8.277193 6.709951 5.511082 30 C 7.538243 7.937799 9.403585 7.727637 6.302779 31 C 8.918949 9.261409 10.705309 9.041638 7.719889 32 H 1.093373 2.820525 2.635027 2.149406 2.110281 33 H 2.842353 1.091646 3.462440 4.184076 2.624479 34 H 2.746386 1.088997 2.863280 4.224671 3.072182 35 H 2.167523 4.191353 3.541636 1.090540 2.755536 36 H 2.171110 4.245546 2.704476 1.092564 3.447495 37 H 2.163683 4.706010 4.018140 1.092475 2.726297 38 H 3.224458 2.424209 2.713718 3.780615 3.754825 39 H 3.754474 3.880304 2.130390 3.633511 4.938753 40 H 5.160774 5.067974 3.424295 5.641889 6.474507 41 H 5.625569 5.706121 3.422494 5.392036 7.024178 42 H 4.987899 2.864176 3.752751 6.272072 5.568964 43 H 4.950324 5.421563 7.181493 5.813794 3.495962 44 H 6.467541 4.458241 4.880706 7.254565 7.021162 45 H 6.338579 6.920420 8.607290 6.861684 4.845987 46 H 4.582738 5.062507 6.147604 4.727559 3.726323 47 H 8.289240 8.741980 10.415473 8.629907 6.866073 48 H 7.054312 7.379542 8.512969 7.064494 6.144266 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630494 6.796653 0.000000 19 C 1.383863 2.783039 7.992236 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512030 4.146750 6.838792 4.231518 4.779843 22 C 6.655483 7.280579 1.367523 8.010892 8.550740 23 C 2.364916 2.384082 8.635226 1.385969 1.384973 24 C 7.900453 7.769708 1.475712 9.253979 9.142552 25 C 4.684216 4.172531 7.311508 5.295705 4.835371 26 C 9.124033 9.134245 2.510026 10.489314 10.501493 27 C 8.073571 7.529088 2.484006 9.380054 8.907223 28 C 10.313290 10.122978 3.780484 11.671266 11.503094 29 C 9.392338 8.694609 3.763632 10.680603 10.061094 30 C 10.434843 9.928071 4.269693 11.759577 11.305316 31 C 11.782566 11.147442 5.704861 13.092285 12.514225 32 H 2.751665 3.850944 4.310082 3.981708 4.821160 33 H 4.138220 4.472347 3.619452 5.461278 5.724320 34 H 2.923702 4.160188 4.698437 4.202707 5.157790 35 H 4.564612 3.834070 4.109983 5.586505 4.990255 36 H 3.376048 3.006301 5.356504 4.162991 3.855168 37 H 4.557575 4.631628 4.321702 5.526005 5.585400 38 H 3.997469 2.872515 4.912975 5.045492 4.186858 39 H 3.350781 1.082977 6.587296 3.865981 2.145394 40 H 2.151584 3.865424 8.647359 1.082440 3.409944 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413248 4.633345 7.090258 4.059835 5.146837 43 H 7.572759 8.317649 2.212349 8.917904 9.574970 44 H 5.568690 4.711569 8.037480 6.063699 5.265606 45 H 9.261981 9.535340 2.740331 10.627867 10.875428 46 H 7.296585 6.558262 2.673215 8.560907 7.928042 47 H 11.252670 11.157996 4.654811 12.618301 12.535829 48 H 9.717652 8.765314 4.630805 10.952072 10.099489 21 22 23 24 25 21 C 0.000000 22 C 6.887648 0.000000 23 C 4.793460 8.844204 0.000000 24 C 7.842655 2.537909 9.783343 0.000000 25 C 2.091263 7.715982 5.337626 8.015498 0.000000 26 C 8.968319 3.031606 11.090587 1.400527 9.218719 27 C 7.911478 3.763483 9.721494 1.400276 7.722501 28 C 9.998710 4.411699 12.189111 2.421695 10.037647 29 C 9.059205 4.946479 10.951830 2.422008 8.677675 30 C 10.040601 5.207963 12.127600 2.794166 9.793266 31 C 11.272563 6.619176 13.399290 4.229356 10.873801 32 H 4.832717 4.221126 4.846489 5.693970 5.970461 33 H 3.238990 3.841478 6.110581 4.617056 3.884518 34 H 2.644548 4.518942 5.146545 5.956936 4.136226 35 H 6.343377 4.880552 5.735462 4.918473 6.513517 36 H 6.019934 5.791784 4.337658 6.413288 6.495700 37 H 6.910565 4.657055 5.955726 5.393468 7.551914 38 H 3.704741 5.656210 5.087458 5.588535 3.184607 39 H 4.596146 7.261511 3.369174 7.389676 4.183260 40 H 4.721935 8.516106 2.161383 9.973617 6.026182 41 H 5.584352 9.420553 2.144243 9.811921 5.309299 42 H 1.080325 6.935337 4.875554 8.213248 3.150623 43 H 7.626656 1.079884 9.814446 2.942687 8.520558 44 H 3.135518 8.553114 5.900933 8.605615 1.080409 45 H 9.184049 2.744607 11.344263 2.162193 9.659219 46 H 7.221699 4.025473 8.807189 2.146568 6.913579 47 H 10.898861 5.074872 13.184646 3.404355 11.000196 48 H 9.326563 5.884772 11.093071 3.404982 8.707081 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803863 6.149264 8.073753 7.527732 8.391018 33 H 5.757220 4.827835 6.831795 6.066395 6.965044 34 H 7.023107 6.362143 8.230337 7.672206 8.516959 35 H 6.212296 4.762119 7.163639 5.942683 7.048674 36 H 7.669799 6.422921 8.738835 7.661590 8.736434 37 H 6.492555 5.654614 7.606987 6.901246 7.786412 38 H 6.948014 5.177568 7.789628 6.253869 7.489169 39 H 8.782713 6.971050 9.663695 8.043907 9.336448 40 H 11.150940 10.207259 12.381624 11.535064 12.558629 41 H 11.193663 9.449165 12.122511 10.524418 11.819332 42 H 9.270580 8.448093 10.383166 9.653441 10.557763 43 H 2.929505 4.299338 4.257941 5.300045 5.282925 44 H 9.812584 8.162080 10.524228 8.998144 10.152976 45 H 1.084263 3.402115 2.131756 3.872894 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797706 0.000000 33 H 8.279410 3.311498 0.000000 34 H 9.881251 2.593545 1.778255 0.000000 35 H 8.298022 3.058455 4.283611 4.731032 0.000000 36 H 10.024129 2.492618 4.743876 4.530638 1.775885 37 H 9.105314 2.474387 4.898074 4.856641 1.774421 38 H 8.656156 4.034877 2.572569 3.479095 3.481417 39 H 10.486851 4.306810 4.508516 4.617310 3.519989 40 H 13.918048 4.511802 6.141404 4.678095 6.462066 41 H 12.964685 5.797133 6.571477 6.157616 5.546166 42 H 11.837967 4.756415 3.632104 2.540626 6.742261 43 H 6.622846 5.156464 4.671857 5.293194 5.938654 44 H 11.138332 6.907504 4.774781 5.187891 7.120395 45 H 4.583639 6.828265 6.011950 7.076028 6.644584 46 H 4.597385 5.589704 4.282821 5.827170 3.960507 47 H 2.675786 8.947621 7.746386 9.088370 8.163728 48 H 2.675810 8.059882 6.517134 8.175267 6.187979 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979978 4.815645 0.000000 39 H 3.152202 4.691205 2.393735 0.000000 40 H 4.970886 6.179655 6.022946 4.948343 0.000000 41 H 4.520051 6.286698 4.733833 2.493972 4.298048 42 H 6.246012 7.042925 4.522100 5.254206 4.318616 43 H 6.830372 5.623674 6.644697 8.319347 9.355838 44 H 7.183412 8.308058 3.708461 4.557882 6.825092 45 H 7.949739 6.655236 7.499996 9.294444 11.201729 46 H 5.631384 5.100117 4.218986 5.944177 9.440415 47 H 9.706784 8.492965 8.835901 10.724540 13.291401 48 H 7.931979 7.348940 6.309242 8.009162 11.863815 41 42 43 44 45 41 H 0.000000 42 H 6.042060 0.000000 43 H 10.463757 7.606377 0.000000 44 H 5.539908 4.166541 9.360675 0.000000 45 H 11.637186 9.364404 2.295312 10.334810 0.000000 46 H 8.426020 7.827566 4.765944 7.323088 4.294904 47 H 13.175536 11.236716 4.714735 11.497028 2.454856 48 H 10.459979 10.014377 6.315976 8.904338 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833753 0.0627198 0.0596629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9426514770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9005341849 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.77D-15 for 1850. 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 3.89D-15 for 1850. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1512 836. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000568 -0.000003390 -0.000002344 2 9 0.000000370 -0.000002260 -0.000000376 3 9 -0.000000337 0.000001985 0.000000449 4 8 -0.000000217 0.000001565 0.000000622 5 7 0.000000278 -0.000000897 0.000003065 6 7 0.000000483 -0.000000173 -0.000001833 7 7 0.000000023 0.000000605 0.000004150 8 7 0.000000270 -0.000000869 0.000005595 9 7 0.000000050 0.000002039 -0.000000736 10 6 0.000000034 0.000000164 0.000000199 11 6 0.000000004 -0.000000199 -0.000001805 12 6 0.000000340 -0.000001358 0.000001511 13 6 -0.000000110 0.000000636 0.000000249 14 6 -0.000000245 0.000001125 -0.000003112 15 6 -0.000000460 -0.000001550 -0.000001467 16 6 0.000000083 -0.000000588 0.000000044 17 6 -0.000000497 0.000002385 0.000000514 18 6 0.000000587 -0.000001536 -0.000001419 19 6 -0.000000004 -0.000000175 0.000000042 20 6 -0.000000463 0.000002854 0.000000680 21 6 0.000000303 -0.000001344 0.000004104 22 6 0.000000511 -0.000003236 -0.000002483 23 6 -0.000000243 0.000001594 0.000000330 24 6 0.000000005 -0.000000829 -0.000001551 25 6 -0.000000065 0.000000535 0.000005716 26 6 0.000000126 -0.000001707 -0.000002109 27 6 -0.000000102 0.000000837 -0.000000728 28 6 0.000000151 -0.000001139 -0.000001834 29 6 -0.000000317 0.000001654 -0.000000502 30 6 -0.000000168 0.000000588 -0.000000991 31 6 -0.000000670 0.000001212 -0.000000572 32 1 0.000000209 -0.000001395 -0.000002172 33 1 0.000000300 -0.000001426 0.000001625 34 1 0.000000452 -0.000002593 0.000001070 35 1 -0.000000432 0.000002155 -0.000002712 36 1 -0.000000362 0.000001734 -0.000003042 37 1 -0.000000214 0.000000675 -0.000004409 38 1 -0.000000295 0.000001849 0.000001923 39 1 -0.000000548 0.000003371 0.000000785 40 1 0.000000208 -0.000001164 -0.000000180 41 1 -0.000000696 0.000004193 0.000000947 42 1 0.000000554 -0.000002854 0.000003748 43 1 0.000000667 -0.000004357 -0.000002363 44 1 -0.000000153 0.000001595 0.000006560 45 1 0.000000505 -0.000003118 -0.000002607 46 1 -0.000000278 0.000001720 -0.000000448 47 1 0.000000298 -0.000001878 -0.000002151 48 1 -0.000000499 0.000002966 0.000000017 ------------------------------------------------------------------- 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 0.000000557 RMS 0.000000112 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= 2.09D-11 DEPred=-8.51D-12 R=-2.46D+00 Trust test=-2.46D+00 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00314 0.00443 0.00454 0.00525 0.00778 Eigenvalues --- 0.00859 0.01036 0.01222 0.01497 0.01565 Eigenvalues --- 0.01725 0.01871 0.02022 0.02100 0.02136 Eigenvalues --- 0.02153 0.02167 0.02191 0.02199 0.02212 Eigenvalues --- 0.02214 0.02222 0.02243 0.02255 0.02258 Eigenvalues --- 0.02278 0.02286 0.02313 0.02398 0.02484 Eigenvalues --- 0.02516 0.02728 0.03669 0.03929 0.04793 Eigenvalues --- 0.05168 0.05332 0.05511 0.05614 0.05645 Eigenvalues --- 0.05702 0.06032 0.06442 0.06621 0.07917 Eigenvalues --- 0.08299 0.08434 0.09263 0.09585 0.12493 Eigenvalues --- 0.14668 0.15220 0.15551 0.15918 0.15983 Eigenvalues --- 0.15994 0.16001 0.16008 0.16010 0.16017 Eigenvalues --- 0.16044 0.16113 0.16199 0.16499 0.17162 Eigenvalues --- 0.18603 0.20095 0.21626 0.22118 0.22218 Eigenvalues --- 0.22877 0.23169 0.23283 0.24095 0.24121 Eigenvalues --- 0.24657 0.24868 0.25015 0.25136 0.25603 Eigenvalues --- 0.25879 0.26262 0.26657 0.27925 0.28294 Eigenvalues --- 0.28911 0.29581 0.30903 0.31674 0.32071 Eigenvalues --- 0.32883 0.33388 0.33713 0.34509 0.34525 Eigenvalues --- 0.34599 0.34728 0.34886 0.35041 0.35257 Eigenvalues --- 0.35492 0.35505 0.35589 0.35619 0.35674 Eigenvalues --- 0.35759 0.35808 0.36066 0.36080 0.36592 Eigenvalues --- 0.37164 0.40806 0.41820 0.42377 0.42806 Eigenvalues --- 0.43028 0.43755 0.44343 0.46093 0.46677 Eigenvalues --- 0.46768 0.47002 0.47648 0.47885 0.48055 Eigenvalues --- 0.48491 0.49291 0.50069 0.50685 0.52298 Eigenvalues --- 0.52599 0.53755 0.55737 0.56566 0.61412 Eigenvalues --- 0.63981 0.67747 1.33723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-2.25754761D-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= 3.14210289D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006461 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45176 R11 2.60646 0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 -0.00000 0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91076 A14 1.92111 -0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 -0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96069 0.00000 0.00000 0.00001 0.00001 1.96070 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 -0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 -0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 -0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 -0.00000 0.00000 -0.00000 -0.00000 1.91847 A33 1.90018 -0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 -0.00000 0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18401 0.00000 0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A44 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A45 2.00376 -0.00000 0.00000 0.00000 0.00000 2.00376 A46 2.07385 -0.00000 0.00000 -0.00000 -0.00000 2.07385 A47 2.20548 0.00000 0.00000 -0.00000 -0.00000 2.20548 A48 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 A49 2.11168 -0.00000 0.00000 -0.00000 -0.00000 2.11168 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06630 0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12003 -0.00000 0.00000 0.00000 0.00000 2.12003 A53 2.09686 -0.00000 0.00000 -0.00000 -0.00000 2.09686 A54 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21416 -0.00000 0.00000 -0.00000 -0.00000 2.21416 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11087 -0.00000 0.00000 0.00000 0.00000 2.11087 A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08399 -0.00000 0.00000 -0.00000 -0.00000 2.08399 A62 2.13095 0.00000 0.00000 0.00000 0.00000 2.13095 A63 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07751 A66 2.00264 0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12366 -0.00000 0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 -0.00000 0.00000 -0.00000 -0.00000 2.15687 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07408 A72 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A74 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A75 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A76 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A77 2.09560 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3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92100 0.00000 0.00000 0.00001 0.00001 -0.92099 D31 1.25064 -0.00000 0.00000 0.00001 0.00001 1.25065 D32 -2.98688 0.00000 0.00000 0.00001 0.00001 -2.98687 D33 -2.99180 0.00000 0.00000 0.00001 0.00001 -2.99180 D34 -0.82016 -0.00000 0.00000 0.00001 0.00001 -0.82015 D35 1.22550 0.00000 0.00000 0.00001 0.00001 1.22551 D36 1.17502 0.00000 0.00000 0.00001 0.00001 1.17503 D37 -2.93652 -0.00000 0.00000 0.00001 0.00001 -2.93651 D38 -0.89086 0.00000 0.00000 0.00001 0.00001 -0.89085 D39 1.23023 -0.00000 0.00000 0.00000 0.00000 1.23023 D40 -0.85392 0.00000 0.00000 0.00000 0.00000 -0.85392 D41 -2.96111 -0.00000 0.00000 0.00000 0.00000 -2.96111 D42 -2.99817 0.00000 0.00000 0.00001 0.00001 -2.99816 D43 1.20087 0.00000 0.00000 0.00001 0.00001 1.20088 D44 -0.90632 0.00000 0.00000 0.00000 0.00000 -0.90632 D45 -0.88798 -0.00000 0.00000 0.00000 0.00000 -0.88798 D46 -2.97212 -0.00000 0.00000 0.00000 0.00000 -2.97212 D47 1.20387 -0.00000 0.00000 0.00000 0.00000 1.20387 D48 -3.07139 -0.00000 0.00000 0.00000 0.00000 -3.07139 D49 0.06378 0.00000 0.00000 0.00001 0.00001 0.06379 D50 1.14894 0.00000 0.00000 0.00000 0.00000 1.14894 D51 -1.99907 0.00000 0.00000 0.00001 0.00001 -1.99907 D52 -0.96975 -0.00000 0.00000 0.00000 0.00000 -0.96975 D53 2.16542 -0.00000 0.00000 0.00001 0.00001 2.16543 D54 1.11856 0.00000 0.00000 0.00001 0.00001 1.11856 D55 -0.98381 0.00000 0.00000 0.00001 0.00001 -0.98381 D56 -3.07152 0.00000 0.00000 0.00001 0.00001 -3.07151 D57 -1.07249 -0.00000 0.00000 0.00000 0.00000 -1.07249 D58 3.10833 -0.00000 0.00000 0.00000 0.00000 3.10833 D59 1.02062 -0.00000 0.00000 0.00000 0.00000 1.02062 D60 -3.12413 0.00000 0.00000 0.00001 0.00001 -3.12412 D61 1.05669 0.00000 0.00000 0.00001 0.00001 1.05669 D62 -1.03101 0.00000 0.00000 0.00001 0.00001 -1.03101 D63 1.93003 0.00000 0.00000 0.00003 0.00003 1.93006 D64 -1.22218 0.00000 0.00000 0.00002 0.00002 -1.22216 D65 -2.17097 0.00000 0.00000 0.00003 0.00003 -2.17093 D66 0.96000 0.00000 0.00000 0.00002 0.00002 0.96003 D67 -0.10472 0.00000 0.00000 0.00003 0.00003 -0.10469 D68 3.02625 -0.00000 0.00000 0.00002 0.00002 3.02627 D69 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D70 3.13090 0.00000 0.00000 0.00000 0.00000 3.13091 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 -3.13281 -0.00000 0.00000 -0.00000 -0.00000 -3.13282 D74 0.01622 -0.00000 0.00000 -0.00000 -0.00000 0.01621 D75 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13139 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 -0.00675 -0.00000 0.00000 -0.00000 -0.00000 -0.00675 D85 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D86 -3.12333 -0.00000 0.00000 0.00001 0.00001 -3.12333 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D88 0.00409 0.00000 0.00000 0.00001 0.00001 0.00409 D89 -2.92635 0.00000 0.00000 0.00008 0.00008 -2.92627 D90 0.21687 0.00000 0.00000 0.00007 0.00007 0.21695 D91 0.22992 0.00000 0.00000 0.00008 0.00008 0.23000 D92 -2.91004 0.00000 0.00000 0.00007 0.00007 -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 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D96 3.14072 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13064 -0.00000 0.00000 -0.00000 -0.00000 -3.13064 D102 0.02405 0.00000 0.00000 0.00000 0.00000 0.02405 D103 0.00933 -0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11917 0.00000 0.00000 0.00001 0.00001 -3.11916 D105 3.13281 -0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 -0.00000 0.00000 -0.00000 -0.00000 -0.00720 D108 3.13695 0.00000 0.00000 0.00000 0.00000 3.13695 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.12347 -0.00000 0.00000 -0.00000 -0.00000 3.12347 D112 -0.01142 -0.00000 0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000396 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-7.653815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763100 -1.701488 2.596202 2 9 0 -3.549679 -0.999373 1.766659 3 9 0 -6.991886 -0.956892 -1.398816 4 8 0 -0.814839 0.236301 -1.265797 5 7 0 -2.119029 2.019108 0.700536 6 7 0 1.555730 -1.052724 0.249919 7 7 0 -1.848846 2.725697 -0.421777 8 7 0 -3.658615 3.572129 0.623410 9 7 0 8.632993 0.990695 -1.670321 10 6 0 -1.514113 -0.222439 -0.134683 11 6 0 -0.878732 -1.580939 0.288765 12 6 0 -1.367022 0.817503 1.003858 13 6 0 -2.998753 -0.433058 -0.467694 14 6 0 -0.818905 -2.561926 -0.886624 15 6 0 0.489458 -1.408500 0.897815 16 6 0 -3.943040 -0.805882 0.487422 17 6 0 -3.470913 -0.247768 -1.767051 18 6 0 2.658962 -0.984310 1.074911 19 6 0 -5.286147 -0.988184 0.208302 20 6 0 -4.810082 -0.420075 -2.100252 21 6 0 -3.203598 2.529771 1.300422 22 6 0 2.417504 -1.300483 2.383288 23 6 0 -5.695422 -0.787377 -1.100546 24 6 0 3.953996 -0.573950 0.498529 25 6 0 -2.799184 3.644523 -0.422121 26 6 0 5.152200 -0.726566 1.207394 27 6 0 3.990377 -0.016879 -0.785653 28 6 0 6.357605 -0.323782 0.655639 29 6 0 5.190390 0.387409 -1.348966 30 6 0 6.379625 0.236335 -0.627134 31 6 0 7.625806 0.653247 -1.204188 32 1 0 -1.530268 -1.997708 1.061597 33 1 0 -0.312849 1.081563 1.107218 34 1 0 -1.734955 0.429408 1.952500 35 1 0 -0.160211 -2.178918 -1.666819 36 1 0 -1.815031 -2.714681 -1.308637 37 1 0 -0.436389 -3.527157 -0.546753 38 1 0 -1.012609 1.183128 -1.366270 39 1 0 -2.758082 0.032855 -2.532533 40 1 0 -5.983058 -1.274447 0.985504 41 1 0 -5.164001 -0.273805 -3.113407 42 1 0 -3.612906 2.120677 2.212678 43 1 0 3.102411 -1.307311 3.218156 44 1 0 -2.866861 4.390470 -1.200752 45 1 0 5.152741 -1.174297 2.194898 46 1 0 3.064066 0.097260 -1.335935 47 1 0 7.280638 -0.446739 1.210499 48 1 0 5.210024 0.820394 -2.342615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755250 4.676626 0.000000 4 O 4.599995 4.266383 6.292640 0.000000 5 N 5.073762 3.506367 6.083469 2.957326 0.000000 6 N 2.560116 5.326212 8.705702 3.094928 4.810724 7 N 5.960741 4.643084 6.400541 2.824647 1.353460 8 N 7.159225 4.713546 5.975962 4.773249 2.188183 9 N 9.348063 12.813692 15.748132 9.486532 11.058236 10 C 3.851106 2.891756 5.669519 1.406714 2.467397 11 C 2.834503 3.107466 6.372442 2.392301 3.829913 12 C 3.663099 2.940560 6.368706 2.407080 1.449612 13 C 5.014769 2.369929 4.133582 2.419606 2.855135 14 C 3.920863 4.115654 6.398763 2.823804 5.019490 15 C 1.745062 4.151734 7.838939 3.014593 4.311800 16 C 5.234197 1.352264 3.588337 3.734376 3.369422 17 C 6.251252 3.613616 3.610499 2.745962 3.613213 18 C 2.534357 6.247076 9.962878 4.363037 5.655959 19 C 6.542497 2.333222 2.343790 4.864661 4.395081 20 C 7.399937 4.108187 2.353817 4.133898 4.586480 21 C 5.942836 3.576591 5.813246 4.189469 1.340496 22 C 1.715573 6.006511 10.146871 5.111317 5.867834 23 C 7.497603 3.587481 1.341089 4.989521 4.889871 24 C 3.981632 7.621960 11.115705 5.148897 6.606542 25 C 7.097885 5.188427 6.301246 4.033037 2.089244 26 C 4.705683 8.724098 12.422730 6.530646 7.788864 27 C 4.968920 8.020725 11.039461 4.835777 6.608998 28 C 6.079666 9.992250 13.521484 7.446447 8.794571 29 C 6.287188 9.381849 12.256324 6.007705 7.764696 30 C 6.759468 10.288260 13.446806 7.222756 8.784538 31 C 8.190511 11.681119 14.707391 8.451161 10.022742 32 H 2.775301 2.360467 6.079984 3.304451 4.075760 33 H 3.334684 3.904129 7.419235 2.568591 2.075251 34 H 3.345946 2.317148 6.386585 3.352810 2.059629 35 H 4.387913 4.966748 6.945284 2.534293 5.202381 36 H 4.787597 3.925395 5.467887 3.116170 5.151500 37 H 3.827533 4.629702 7.092730 3.850178 5.928581 38 H 5.212997 4.584242 6.350787 0.972465 2.488918 39 H 6.458373 4.491677 4.493330 2.328562 3.847898 40 H 6.948911 2.570448 2.608363 5.836198 5.085218 41 H 8.352751 5.191101 2.597613 4.752797 5.392167 42 H 5.822841 3.152403 5.825103 4.845600 2.128041 43 H 2.452464 6.815568 11.105587 6.150888 6.683331 44 H 8.043969 6.190491 6.756429 4.633804 3.130096 45 H 4.439361 8.714706 12.667044 7.041179 8.081435 46 H 4.898126 7.387172 10.111250 3.882030 5.891111 47 H 6.780329 10.858659 14.518048 8.493252 9.731095 48 H 7.108230 9.845307 12.366734 6.148144 8.025752 6 7 8 9 10 6 N 0.000000 7 N 5.130184 0.000000 8 N 6.979839 2.254800 0.000000 9 N 7.612526 10.697572 12.767483 0.000000 10 C 3.203315 2.980935 4.424063 10.334101 0.000000 11 C 2.491410 4.471365 5.864626 10.046105 1.558377 12 C 3.550866 2.430184 3.603346 10.352851 1.548996 13 C 4.652125 3.361864 4.203266 11.780106 1.536038 14 C 3.034520 5.407016 6.926095 10.127867 2.553807 15 C 1.297413 4.929561 6.487562 8.869534 2.546976 16 C 5.509429 4.205276 4.389347 12.885657 2.574317 17 C 5.475698 3.644497 4.510117 12.167485 2.548398 18 C 1.379280 6.026986 7.802356 6.864837 4.411136 19 C 6.842308 5.099505 4.859797 14.184063 3.864226 20 C 6.815212 4.634876 4.968089 13.523734 3.842647 21 C 6.048886 2.199934 1.323592 12.300364 3.533913 22 C 2.314152 6.502327 7.984907 7.766179 4.791656 23 C 7.380607 5.253433 5.111350 14.449556 4.328440 24 C 2.458193 6.738517 8.669337 5.389345 5.515862 25 C 6.440578 1.321886 1.355359 11.802350 4.085024 26 C 3.736005 7.974144 9.820910 4.831785 6.818728 27 C 2.841284 6.461475 8.565834 4.832362 5.546659 28 C 4.873805 8.820771 10.747271 3.509321 7.911942 29 C 4.223882 7.475167 9.609245 3.509806 6.840816 30 C 5.069602 8.599235 10.651650 2.595181 7.922379 31 C 6.470749 9.730172 11.798226 1.159991 9.243851 32 H 3.327942 4.961094 5.978709 10.940101 2.140777 33 H 2.963398 2.720347 4.198944 9.367554 2.164665 34 H 3.990501 3.305012 3.917096 10.997009 2.197728 35 H 2.808317 5.334498 7.110452 9.347026 2.829894 36 H 4.068566 5.512294 6.830490 11.091521 2.771280 37 H 3.275064 6.411618 7.883647 10.194464 3.500351 38 H 3.769279 1.992706 4.082585 9.652312 1.934924 39 H 5.246855 3.540254 4.826737 11.463745 2.713359 40 H 7.577834 5.922272 5.387342 15.027084 4.725782 41 H 7.554698 5.218442 5.569668 13.929770 4.711382 42 H 6.374770 3.227741 2.152806 12.896379 3.924950 43 H 3.356705 7.350457 8.732303 7.730807 5.807820 44 H 7.161852 2.101100 2.150378 12.001067 4.923957 45 H 4.090992 8.430846 10.131047 5.633760 7.126004 46 H 2.472343 5.646333 7.817173 5.650043 4.743937 47 H 5.836481 9.801845 11.668900 3.492020 8.899858 48 H 4.856303 7.559593 9.747928 3.492521 7.153774 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526727 2.528223 0.000000 14 C 1.532141 3.910869 3.075601 0.000000 15 C 1.507521 2.900491 3.870880 2.495281 0.000000 16 C 3.167043 3.088358 1.393887 3.838218 4.492060 17 C 3.566950 3.638557 1.394847 3.628172 4.912570 18 C 3.672774 4.411363 5.890097 4.293256 2.217667 19 C 4.447824 4.387819 2.448940 4.861253 5.831784 20 C 4.744526 4.798100 2.438510 4.689341 6.168510 21 C 4.829740 2.528404 3.456378 6.032853 5.413938 22 C 3.915463 4.550970 6.181938 4.770525 2.436321 23 C 5.075473 5.073382 2.792502 5.193766 6.529316 24 C 4.940980 5.523108 7.020980 5.352690 3.585935 25 C 5.612392 3.475133 4.082716 6.531254 6.171744 26 C 6.160030 6.702673 8.326470 6.588441 4.722504 27 C 5.225790 5.709664 7.008726 5.442119 4.126392 28 C 7.353884 7.816243 9.424185 7.673993 5.972472 29 C 6.587169 6.980001 8.277190 6.709990 5.511087 30 C 7.538243 7.937785 9.403589 7.727641 6.302779 31 C 8.918949 9.261392 10.705313 9.041644 7.719888 32 H 1.093373 2.820531 2.635016 2.149405 2.110280 33 H 2.842359 1.091646 3.462442 4.184079 2.624492 34 H 2.746384 1.088997 2.863279 4.224672 3.072178 35 H 2.167524 4.191353 3.541645 1.090540 2.755532 36 H 2.171111 4.245547 2.704475 1.092564 3.447493 37 H 2.163683 4.706011 4.018135 1.092475 2.726294 38 H 3.224458 2.424210 2.713718 3.780610 3.754839 39 H 3.754465 3.880306 2.130389 3.633499 4.938755 40 H 5.160768 5.067977 3.424295 5.641892 6.474498 41 H 5.625558 5.706126 3.422494 5.392024 7.024175 42 H 4.987897 2.864177 3.752751 6.272072 5.568962 43 H 4.950324 5.421603 7.181505 5.813777 3.495962 44 H 6.467537 4.458241 4.880696 7.254558 7.021175 45 H 6.338562 6.920488 8.607304 6.861622 4.845977 46 H 4.582757 5.062403 6.147590 4.727644 3.726334 47 H 8.289229 8.742026 10.415488 8.629863 6.866068 48 H 7.054325 7.379459 8.512960 7.064558 6.144274 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630491 6.796662 0.000000 19 C 1.383863 2.783040 7.992232 0.000000 20 C 2.756205 1.390714 8.135517 2.424625 0.000000 21 C 3.512025 4.146754 6.838803 4.231517 4.779850 22 C 6.655484 7.280590 1.367522 8.010889 8.550746 23 C 2.364916 2.384082 8.635225 1.385969 1.384973 24 C 7.900449 7.769718 1.475712 9.253976 9.142560 25 C 4.684205 4.172528 7.311535 5.295696 4.835369 26 C 9.124037 9.134257 2.510024 10.489314 10.501501 27 C 8.073559 7.529097 2.484006 9.380047 8.907234 28 C 10.313293 10.122993 3.780483 11.671269 11.503107 29 C 9.392327 8.694620 3.763631 10.680598 10.061109 30 C 10.434839 9.928085 4.269691 11.759576 11.305331 31 C 11.782563 11.147458 5.704859 13.092286 12.514242 32 H 2.751654 3.850928 4.310081 3.981693 4.821141 33 H 4.138222 4.472350 3.619466 5.461282 5.724324 34 H 2.923702 4.160190 4.698432 4.202709 5.157793 35 H 4.564623 3.834076 4.109976 5.586515 4.990261 36 H 3.376058 3.006285 5.356500 4.162997 3.855153 37 H 4.557572 4.631615 4.321697 5.525997 5.585384 38 H 3.997469 2.872516 4.913001 5.045492 4.186859 39 H 3.350781 1.082977 6.587308 3.865981 2.145395 40 H 2.151584 3.865424 8.647351 1.082440 3.409944 41 H 3.839248 2.163307 8.901998 3.399854 1.083114 42 H 3.413245 4.633351 7.090260 4.059837 5.146846 43 H 7.572762 8.317663 2.212347 8.917902 9.574979 44 H 5.568677 4.711563 8.037513 6.063686 5.265600 45 H 9.261989 9.535351 2.740329 10.627868 10.875432 46 H 7.296564 6.558267 2.673215 8.560895 7.928054 47 H 11.252679 11.158013 4.654810 12.618306 12.535841 48 H 9.717637 8.765324 4.630805 10.952065 10.099506 21 22 23 24 25 21 C 0.000000 22 C 6.887687 0.000000 23 C 4.793464 8.844204 0.000000 24 C 7.842657 2.537907 9.783346 0.000000 25 C 2.091262 7.716037 5.337621 8.015519 0.000000 26 C 8.968375 3.031611 11.090590 1.400527 9.218798 27 C 7.911410 3.763476 9.721498 1.400276 7.722445 28 C 9.998756 4.411701 12.189117 2.421695 10.037719 29 C 9.059139 4.946473 10.951837 2.422007 8.677622 30 C 10.040592 5.207960 12.127608 2.794164 9.793279 31 C 11.272551 6.619172 13.399300 4.229355 10.873811 32 H 4.832715 4.221125 4.846470 5.693969 5.970456 33 H 3.238991 3.841527 6.110585 4.617054 3.884520 34 H 2.644549 4.518962 5.146548 5.956922 4.136226 35 H 6.343380 4.880535 5.735470 4.918470 6.513518 36 H 6.019932 5.791772 4.337653 6.413287 6.495687 37 H 6.910563 4.657030 5.955712 5.393471 7.551909 38 H 3.704743 5.656251 5.087458 5.588556 3.184608 39 H 4.596152 7.261527 3.369174 7.389691 4.183261 40 H 4.721932 8.516098 2.161383 9.973610 6.026171 41 H 5.584362 9.420560 2.144243 9.811933 5.309301 42 H 1.080325 6.935365 4.875562 8.213241 3.150622 43 H 7.626707 1.079884 9.814448 2.942684 8.520628 44 H 3.135517 8.553175 5.900923 8.605644 1.080409 45 H 9.184150 2.744619 11.344263 2.162192 9.659344 46 H 7.221572 4.025462 8.807192 2.146568 6.913453 47 H 10.898940 5.074877 13.184654 3.404355 11.000303 48 H 9.326453 5.884763 11.093079 3.404982 8.706975 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719991 3.720293 2.453951 2.454156 1.435191 32 H 6.803855 6.149271 8.073746 7.527738 8.391017 33 H 5.757268 4.827763 6.831828 6.066327 6.965027 34 H 7.023130 6.362081 8.230351 7.672147 8.516936 35 H 6.212256 4.762168 7.163607 5.942726 7.048676 36 H 7.669767 6.422960 8.738808 7.661626 8.736437 37 H 6.492509 5.654678 7.606952 6.901306 7.786423 38 H 6.948061 5.177548 7.789670 6.253852 7.489183 39 H 8.782729 6.971066 9.663715 8.043925 9.336468 40 H 11.150937 10.207247 12.381622 11.535054 12.558623 41 H 11.193673 9.449185 12.122525 10.524441 11.819353 42 H 9.270625 8.448021 10.383200 9.653370 10.557744 43 H 2.929516 4.299324 4.257946 5.300032 5.282919 44 H 9.812674 8.162031 10.524312 8.998097 10.152998 45 H 1.084263 3.402115 2.131757 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279389 3.311511 0.000000 34 H 9.881225 2.593550 1.778255 0.000000 35 H 8.298026 3.058454 4.283610 4.731030 0.000000 36 H 10.024133 2.492619 4.743878 4.530643 1.775885 37 H 9.105327 2.474384 4.898080 4.856640 1.774421 38 H 8.656169 4.034876 2.572570 3.479095 3.481417 39 H 10.486873 4.306795 4.508518 4.617310 3.519991 40 H 13.918044 4.511789 6.141407 4.678097 6.462077 41 H 12.964710 5.797113 6.571482 6.157620 5.546169 42 H 11.837946 4.756414 3.632104 2.540627 6.742264 43 H 6.622840 5.156463 4.671914 5.293221 5.938634 44 H 11.138353 6.907498 4.774784 5.187891 7.120395 45 H 4.583639 6.828249 6.012040 7.076085 6.644514 46 H 4.597385 5.589719 4.282687 5.827069 3.960610 47 H 2.675784 8.947611 7.746446 9.088405 8.163677 48 H 2.675810 8.059894 6.517030 8.175183 6.188052 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979964 4.815644 0.000000 39 H 3.152177 4.691190 2.393736 0.000000 40 H 4.970896 6.179648 6.022946 4.948343 0.000000 41 H 4.520030 6.286679 4.733835 2.493973 4.298048 42 H 6.246015 7.042922 4.522102 5.254213 4.318616 43 H 6.830358 5.623644 6.644745 8.319366 9.355831 44 H 7.183394 8.308052 3.708461 4.557881 6.825078 45 H 7.949679 6.655147 7.500061 9.294457 11.201727 46 H 5.631461 5.100235 4.218923 5.944190 9.440399 47 H 9.706740 8.492904 8.835958 10.724560 13.291402 48 H 7.932040 7.349034 6.309199 8.009182 11.863803 41 42 43 44 45 41 H 0.000000 42 H 6.042071 0.000000 43 H 10.463766 7.606417 0.000000 44 H 5.539906 4.166539 9.360751 0.000000 45 H 11.637188 9.364494 2.295344 10.334945 0.000000 46 H 8.426042 7.827441 4.765925 7.322965 4.294904 47 H 13.175550 11.236783 4.714748 11.497150 2.454858 48 H 10.460009 10.014266 6.315959 8.904233 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833754 0.0627199 0.0596627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9419052974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8997880023 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= 0.000000 -0.000001 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 3172. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2595 2191. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3172. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3447 3026. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000582 -0.000003618 -0.000002290 2 9 0.000000416 -0.000002210 -0.000000461 3 9 -0.000000374 0.000002006 0.000000461 4 8 -0.000000377 0.000002003 0.000000568 5 7 0.000000339 -0.000001062 0.000003803 6 7 -0.000000661 -0.000000929 -0.000001247 7 7 -0.000000325 0.000000473 0.000004080 8 7 0.000000134 -0.000000332 0.000005495 9 7 -0.000001635 0.000001522 0.000000053 10 6 -0.000000228 0.000000313 0.000000092 11 6 0.000000109 -0.000001001 -0.000001809 12 6 -0.000000029 -0.000001193 0.000001410 13 6 -0.000000098 0.000000802 0.000000260 14 6 -0.000000352 0.000001219 -0.000002833 15 6 0.000001192 -0.000000517 -0.000002384 16 6 0.000000175 -0.000000533 -0.000000129 17 6 -0.000000213 0.000002422 0.000000621 18 6 -0.000000142 -0.000001453 -0.000002239 19 6 0.000000052 -0.000000128 -0.000000119 20 6 -0.000000542 0.000002863 0.000000602 21 6 0.000000580 -0.000002604 0.000004412 22 6 0.000000483 -0.000003180 -0.000001684 23 6 -0.000000237 0.000001530 0.000000543 24 6 0.000000089 -0.000000714 -0.000001649 25 6 0.000000317 0.000000918 0.000005126 26 6 0.000000386 -0.000001989 -0.000001900 27 6 -0.000000266 0.000001023 -0.000000713 28 6 0.000000216 -0.000001036 -0.000001606 29 6 -0.000000376 0.000001515 -0.000000671 30 6 -0.000000130 0.000000654 -0.000001027 31 6 0.000001243 0.000001780 -0.000001445 32 1 0.000000203 -0.000001334 -0.000002066 33 1 0.000000310 -0.000001660 0.000001538 34 1 0.000000490 -0.000002440 0.000001165 35 1 -0.000000380 0.000002205 -0.000002767 36 1 -0.000000380 0.000001744 -0.000003035 37 1 -0.000000208 0.000000753 -0.000004427 38 1 -0.000000214 0.000001555 0.000001910 39 1 -0.000000655 0.000003377 0.000000817 40 1 0.000000175 -0.000001163 -0.000000216 41 1 -0.000000722 0.000004218 0.000000932 42 1 0.000000594 -0.000002837 0.000003729 43 1 0.000000750 -0.000004313 -0.000002239 44 1 -0.000000151 0.000001712 0.000006490 45 1 0.000000440 -0.000003008 -0.000002601 46 1 -0.000000311 0.000001566 -0.000000463 47 1 0.000000243 -0.000001771 -0.000002095 48 1 -0.000000510 0.000002856 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006490 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 0.000001477 RMS 0.000000179 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 188 206 243 263 DE= 9.55D-12 DEPred=-7.65D-11 R=-1.25D-01 Trust test=-1.25D-01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00314 0.00406 0.00465 0.00533 0.00738 Eigenvalues --- 0.00848 0.01043 0.01217 0.01509 0.01561 Eigenvalues --- 0.01725 0.01871 0.02018 0.02100 0.02129 Eigenvalues --- 0.02152 0.02168 0.02188 0.02198 0.02210 Eigenvalues --- 0.02214 0.02224 0.02247 0.02256 0.02265 Eigenvalues --- 0.02278 0.02285 0.02314 0.02403 0.02485 Eigenvalues --- 0.02517 0.02726 0.03593 0.03787 0.04076 Eigenvalues --- 0.05102 0.05210 0.05433 0.05571 0.05630 Eigenvalues --- 0.05701 0.06020 0.06450 0.06577 0.07287 Eigenvalues --- 0.08230 0.08437 0.08510 0.09338 0.12386 Eigenvalues --- 0.14667 0.15186 0.15535 0.15916 0.15984 Eigenvalues --- 0.15994 0.16002 0.16008 0.16010 0.16016 Eigenvalues --- 0.16044 0.16113 0.16204 0.16504 0.17016 Eigenvalues --- 0.17866 0.19727 0.21881 0.22184 0.22357 Eigenvalues --- 0.22877 0.23242 0.23282 0.24100 0.24120 Eigenvalues --- 0.24674 0.24880 0.25012 0.25258 0.25356 Eigenvalues --- 0.25849 0.25898 0.26454 0.27283 0.27974 Eigenvalues --- 0.28808 0.29537 0.30182 0.31649 0.31897 Eigenvalues --- 0.32727 0.33253 0.33737 0.34509 0.34525 Eigenvalues --- 0.34598 0.34718 0.34887 0.35033 0.35266 Eigenvalues --- 0.35492 0.35499 0.35582 0.35618 0.35673 Eigenvalues --- 0.35758 0.35804 0.36068 0.36083 0.36588 Eigenvalues --- 0.37180 0.40779 0.41865 0.42369 0.42735 Eigenvalues --- 0.42996 0.43740 0.44339 0.46093 0.46670 Eigenvalues --- 0.46779 0.47053 0.47652 0.47884 0.48043 Eigenvalues --- 0.48575 0.49283 0.50077 0.50779 0.52345 Eigenvalues --- 0.52602 0.53893 0.55715 0.56573 0.61423 Eigenvalues --- 0.64122 0.69594 1.36421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-2.29700489D-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= 3.13903565D-03 Quartic linear search produced a step of -0.59568. Iteration 1 RMS(Cart)= 0.00003746 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 3.29769 0.00000 0.00000 -0.00000 0.00000 3.29769 R2 3.24196 -0.00000 -0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 -0.00000 -0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 -0.00000 0.00000 0.00000 2.65830 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 -0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 -0.00000 -0.00000 -0.00000 2.53317 R10 2.45176 -0.00000 -0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 -0.00000 0.00000 2.56126 R15 2.19206 -0.00000 -0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 -0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 -0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 0.00000 -0.00000 0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 -0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 -0.00000 -0.00000 0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 -0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 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 1.92928 -0.00000 -0.00000 0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91076 0.00000 0.00000 0.00000 0.00000 1.91076 A14 1.92111 0.00000 -0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 -0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 -0.00000 -0.00000 0.00000 -0.00000 1.96070 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 0.00000 0.00000 -0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 0.00000 0.00000 -0.00000 0.00000 1.87429 A21 1.93205 0.00000 0.00000 -0.00000 0.00000 1.93205 A22 1.89680 0.00000 -0.00000 0.00000 0.00000 1.89680 A23 1.87802 -0.00000 -0.00000 0.00000 -0.00000 1.87802 A24 1.90042 -0.00000 -0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 0.00000 -0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 -0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 0.00000 -0.00000 0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 -0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91847 -0.00000 0.00000 -0.00000 0.00000 1.91847 A33 1.90018 0.00000 -0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 0.00000 -0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11334 -0.00000 -0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 -0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 0.00000 0.00000 -0.00000 0.00000 2.15859 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A44 2.09044 -0.00000 -0.00000 -0.00000 -0.00000 2.09044 A45 2.00376 0.00000 -0.00000 -0.00000 -0.00000 2.00376 A46 2.07385 0.00000 0.00000 -0.00000 -0.00000 2.07385 A47 2.20548 -0.00000 0.00000 0.00000 0.00000 2.20548 A48 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 A49 2.11168 0.00000 0.00000 -0.00000 0.00000 2.11168 A50 2.12498 -0.00000 -0.00000 0.00000 -0.00000 2.12498 A51 2.06630 -0.00000 0.00000 -0.00000 0.00000 2.06630 A52 2.12003 0.00000 -0.00000 -0.00000 -0.00000 2.12003 A53 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A54 1.92756 -0.00000 -0.00000 0.00000 -0.00000 1.92756 A55 2.14144 0.00000 0.00000 -0.00000 0.00000 2.14144 A56 2.21416 0.00000 0.00000 -0.00000 0.00000 2.21416 A57 1.92096 -0.00000 -0.00000 0.00000 -0.00000 1.92096 A58 2.11087 0.00000 -0.00000 -0.00000 -0.00000 2.11087 A59 2.25125 0.00000 0.00000 -0.00000 0.00000 2.25126 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08399 0.00000 0.00000 -0.00000 0.00000 2.08399 A62 2.13095 -0.00000 -0.00000 0.00000 -0.00000 2.13095 A63 2.12093 -0.00000 0.00000 -0.00000 0.00000 2.12093 A64 2.08475 -0.00000 -0.00000 0.00000 0.00000 2.08475 A65 2.07751 0.00000 -0.00000 0.00000 -0.00000 2.07750 A66 2.00264 -0.00000 -0.00000 -0.00000 -0.00000 2.00264 A67 2.12366 0.00000 0.00000 0.00000 0.00000 2.12366 A68 2.15687 0.00000 0.00000 0.00000 0.00000 2.15687 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A71 2.07408 0.00000 -0.00000 -0.00000 -0.00000 2.07407 A72 2.10749 -0.00000 0.00000 0.00000 0.00000 2.10749 A73 2.07771 -0.00000 -0.00000 0.00000 -0.00000 2.07771 A74 2.09798 0.00000 -0.00000 -0.00000 -0.00000 2.09798 A75 2.08853 -0.00000 0.00000 -0.00000 0.00000 2.08853 A76 2.09904 -0.00000 -0.00000 -0.00000 -0.00000 2.09904 A77 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A78 2.08828 0.00000 0.00000 -0.00000 0.00000 2.08828 A79 2.09988 -0.00000 -0.00000 0.00000 -0.00000 2.09988 A80 2.09502 -0.00000 -0.00000 0.00000 -0.00000 2.09502 A81 2.09729 -0.00000 -0.00000 -0.00000 -0.00000 2.09729 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09343 0.00000 0.00000 -0.00000 0.00000 2.09343 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14100 -0.00000 -0.00000 -0.00000 -0.00000 3.14100 D1 0.00687 0.00000 0.00000 -0.00000 0.00000 0.00688 D2 3.13897 0.00000 0.00001 -0.00000 0.00001 3.13897 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 -2.84308 0.00000 0.00000 0.00000 0.00001 -2.84307 D6 -0.75733 -0.00000 0.00000 0.00000 0.00000 -0.75733 D7 1.35588 -0.00000 0.00000 0.00000 0.00000 1.35589 D8 3.03742 0.00000 0.00000 0.00000 0.00000 3.03742 D9 0.00984 0.00000 0.00000 0.00000 0.00000 0.00984 D10 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1.93006 -0.00000 -0.00002 0.00000 -0.00002 1.93005 D64 -1.22216 -0.00000 -0.00001 -0.00000 -0.00001 -1.22217 D65 -2.17093 -0.00000 -0.00002 0.00000 -0.00002 -2.17095 D66 0.96003 -0.00000 -0.00001 -0.00000 -0.00002 0.96001 D67 -0.10469 -0.00000 -0.00002 0.00000 -0.00002 -0.10471 D68 3.02627 0.00000 -0.00001 -0.00000 -0.00001 3.02626 D69 -0.00450 -0.00000 -0.00000 0.00000 -0.00000 -0.00450 D70 3.13091 -0.00000 -0.00000 0.00000 -0.00000 3.13090 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 -3.13282 0.00000 0.00000 -0.00000 0.00000 -3.13281 D74 0.01621 0.00000 0.00000 -0.00000 0.00000 0.01622 D75 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13139 -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 3.13449 0.00000 0.00000 0.00000 0.00000 3.13449 D84 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D85 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00302 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 0.00409 -0.00000 -0.00000 0.00000 -0.00000 0.00409 D89 -2.92627 -0.00000 -0.00005 0.00000 -0.00005 -2.92632 D90 0.21695 -0.00000 -0.00004 0.00000 -0.00004 0.21690 D91 0.23000 -0.00000 -0.00005 -0.00000 -0.00005 0.22995 D92 -2.90996 -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 -0.00121 0.00000 0.00000 -0.00000 0.00000 -0.00121 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14072 D97 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13966 D98 -0.00228 0.00000 -0.00000 0.00000 -0.00000 -0.00228 D99 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0.00044 D117 -0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 -0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 -0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.417739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763098 -1.701474 2.596203 2 9 0 -3.549687 -0.999398 1.766647 3 9 0 -6.991884 -0.956872 -1.398839 4 8 0 -0.814835 0.236307 -1.265783 5 7 0 -2.119030 2.019098 0.700558 6 7 0 1.555730 -1.052737 0.249915 7 7 0 -1.848837 2.725697 -0.421747 8 7 0 -3.658609 3.572126 0.623436 9 7 0 8.632989 0.990691 -1.670336 10 6 0 -1.514115 -0.222443 -0.134677 11 6 0 -0.878732 -1.580946 0.288763 12 6 0 -1.367029 0.817488 1.003874 13 6 0 -2.998753 -0.433058 -0.467696 14 6 0 -0.818906 -2.561926 -0.886631 15 6 0 0.489458 -1.408504 0.897812 16 6 0 -3.943044 -0.805891 0.487412 17 6 0 -3.470908 -0.247751 -1.767053 18 6 0 2.658961 -0.984308 1.074907 19 6 0 -5.286150 -0.988188 0.208284 20 6 0 -4.810076 -0.420051 -2.100261 21 6 0 -3.203602 2.529758 1.300440 22 6 0 2.417501 -1.300466 2.383288 23 6 0 -5.695420 -0.787364 -1.100562 24 6 0 3.953995 -0.573951 0.498523 25 6 0 -2.799169 3.644528 -0.422088 26 6 0 5.152192 -0.726506 1.207413 27 6 0 3.990383 -0.016945 -0.785687 28 6 0 6.357597 -0.323723 0.655657 29 6 0 5.190395 0.387340 -1.349003 30 6 0 6.379623 0.236329 -0.627146 31 6 0 7.625803 0.653241 -1.204202 32 1 0 -1.530266 -1.997720 1.061595 33 1 0 -0.312856 1.081545 1.107242 34 1 0 -1.734968 0.429388 1.952511 35 1 0 -0.160218 -2.178909 -1.666827 36 1 0 -1.815033 -2.714683 -1.308640 37 1 0 -0.436383 -3.527157 -0.546768 38 1 0 -1.012602 1.183135 -1.366247 39 1 0 -2.758074 0.032880 -2.532529 40 1 0 -5.983065 -1.274459 0.985481 41 1 0 -5.163991 -0.273768 -3.113415 42 1 0 -3.612919 2.120657 2.212689 43 1 0 3.102406 -1.307285 3.218159 44 1 0 -2.866837 4.390483 -1.200713 45 1 0 5.152729 -1.174183 2.194941 46 1 0 3.064078 0.097146 -1.335988 47 1 0 7.280623 -0.446628 1.210537 48 1 0 5.210034 0.820274 -2.342674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447604 0.000000 3 F 8.755257 4.676626 0.000000 4 O 4.599978 4.266382 6.292639 0.000000 5 N 5.073736 3.506373 6.083467 2.957324 0.000000 6 N 2.560116 5.326219 8.705704 3.094924 4.810729 7 N 5.960710 4.643091 6.400543 2.824645 1.353460 8 N 7.159201 4.713559 5.975964 4.773247 2.188183 9 N 9.348064 12.813700 15.748122 9.486524 11.058240 10 C 3.851095 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107465 6.372448 2.392301 3.829913 12 C 3.663076 2.940561 6.368703 2.407079 1.449612 13 C 5.014766 2.369928 4.133582 2.419605 2.855136 14 C 3.920873 4.115646 6.398766 2.823806 5.019490 15 C 1.745062 4.151739 7.838944 3.014586 4.311795 16 C 5.234199 1.352264 3.588337 3.734375 3.369425 17 C 6.251250 3.613616 3.610499 2.745962 3.613210 18 C 2.534357 6.247082 9.962880 4.363025 5.655951 19 C 6.542502 2.333222 2.343790 4.864660 4.395082 20 C 7.399938 4.108187 2.353817 4.133898 4.586476 21 C 5.942814 3.576600 5.813241 4.189466 1.340496 22 C 1.715573 6.006515 10.146874 5.111300 5.867811 23 C 7.497608 3.587481 1.341089 4.989520 4.889870 24 C 3.981632 7.621967 11.115704 5.148887 6.606539 25 C 7.097856 5.188438 6.301252 4.033035 2.089245 26 C 4.705683 8.724100 12.422729 6.530630 7.788833 27 C 4.968922 8.020741 11.039457 4.835778 6.609034 28 C 6.079666 9.992252 13.521481 7.446431 8.794546 29 C 6.287190 9.381863 12.256317 6.007706 7.764731 30 C 6.759469 10.288269 13.446800 7.222748 8.784542 31 C 8.190512 11.681128 14.707383 8.451154 10.022747 32 H 2.775302 2.360468 6.079997 3.304452 4.075760 33 H 3.334648 3.904128 7.419232 2.568590 2.075251 34 H 3.345929 2.317150 6.386582 3.352811 2.059629 35 H 4.387924 4.966739 6.945276 2.534291 5.202377 36 H 4.787604 3.925381 5.467890 3.116180 5.151503 37 H 3.827550 4.629700 7.092741 3.850178 5.928581 38 H 5.212973 4.584242 6.350787 0.972465 2.488915 39 H 6.458369 4.491678 4.493329 2.328563 3.847894 40 H 6.948919 2.570449 2.608363 5.836197 5.085220 41 H 8.352752 5.191101 2.597613 4.752797 5.392162 42 H 5.822825 3.152412 5.825095 4.845598 2.128041 43 H 2.452463 6.815572 11.105590 6.150868 6.683303 44 H 8.043938 6.190503 6.756439 4.633802 3.130097 45 H 4.439359 8.714702 12.667048 7.041158 8.081381 46 H 4.898129 7.387194 10.111245 3.882043 5.891182 47 H 6.780328 10.858657 14.518046 8.493233 9.731052 48 H 7.108232 9.845326 12.366725 6.148151 8.025810 6 7 8 9 10 6 N 0.000000 7 N 5.130182 0.000000 8 N 6.979843 2.254800 0.000000 9 N 7.612526 10.697565 12.767481 0.000000 10 C 3.203318 2.980936 4.424064 10.334102 0.000000 11 C 2.491409 4.471365 5.864629 10.046105 1.558378 12 C 3.550875 2.430184 3.603346 10.352862 1.548996 13 C 4.652126 3.361867 4.203270 11.780103 1.536037 14 C 3.034516 5.407017 6.926096 10.127863 2.553807 15 C 1.297412 4.929551 6.487559 8.869533 2.546974 16 C 5.509433 4.205281 4.389356 12.885658 2.574316 17 C 5.475697 3.644497 4.510115 12.167474 2.548399 18 C 1.379280 6.026969 7.802346 6.864838 4.411132 19 C 6.842311 5.099510 4.859805 14.184062 3.864225 20 C 6.815212 4.634877 4.968087 13.523721 3.842647 21 C 6.048894 2.199934 1.323592 12.300371 3.533913 22 C 2.314152 6.502296 7.984882 7.766181 4.791647 23 C 7.380609 5.253436 5.111353 14.449548 4.328439 24 C 2.458193 6.738504 8.669331 5.389345 5.515861 25 C 6.440577 1.321886 1.355359 11.802340 4.085026 26 C 3.736010 7.974100 9.820869 4.831786 6.818719 27 C 2.841279 6.461503 8.565870 4.832362 5.546669 28 C 4.873809 8.820732 10.747234 3.509321 7.911936 29 C 4.223879 7.475193 9.609279 3.509806 6.840825 30 C 5.069603 8.599226 10.651648 2.595181 7.922380 31 C 6.470750 9.730165 11.798224 1.159990 9.243852 32 H 3.327941 4.961094 5.978713 10.940100 2.140779 33 H 2.963407 2.720346 4.198944 9.367568 2.164664 34 H 3.990516 3.305011 3.917096 10.997027 2.197729 35 H 2.808317 5.334494 7.110447 9.347024 2.829891 36 H 4.068563 5.512301 6.830495 11.091519 2.771282 37 H 3.275053 6.411617 7.883650 10.194452 3.500351 38 H 3.769275 1.992703 4.082580 9.652302 1.934924 39 H 5.246853 3.540251 4.826732 11.463729 2.713360 40 H 7.577839 5.922278 5.387352 15.027085 4.725781 41 H 7.554697 5.218440 5.569662 13.929752 4.711382 42 H 6.374782 3.227741 2.152807 12.896394 3.924949 43 H 3.356705 7.350419 8.732271 7.730810 5.807809 44 H 7.161848 2.101101 2.150378 12.001048 4.923959 45 H 4.091000 8.430779 10.130980 5.633760 7.125990 46 H 2.472333 5.646401 7.817247 5.650043 4.743958 47 H 5.836486 9.801788 11.668842 3.492021 8.899847 48 H 4.856297 7.559647 9.747991 3.492521 7.153789 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910868 3.075600 0.000000 15 C 1.507521 2.900489 3.870881 2.495283 0.000000 16 C 3.167046 3.088357 1.393887 3.838214 4.492064 17 C 3.566955 3.638555 1.394847 3.628176 4.912571 18 C 3.672774 4.411361 5.890095 4.293258 2.217667 19 C 4.447828 4.387817 2.448940 4.861251 5.831789 20 C 4.744532 4.798097 2.438510 4.689346 6.168512 21 C 4.829741 2.528403 3.456378 6.032852 5.413937 22 C 3.915463 4.550954 6.181934 4.770533 2.436321 23 C 5.075478 5.073379 2.792502 5.193768 6.529321 24 C 4.940980 5.523113 7.020978 5.352689 3.585935 25 C 5.612394 3.475133 4.082722 6.531256 6.171737 26 C 6.160035 6.702655 8.326464 6.588460 4.722506 27 C 5.225784 5.709699 7.008729 5.442093 4.126388 28 C 7.353888 7.816230 9.424179 7.674008 5.972474 29 C 6.587165 6.980034 8.277192 6.709967 5.511084 30 C 7.538243 7.937795 9.403587 7.727638 6.302779 31 C 8.918949 9.261404 10.705310 9.041641 7.719889 32 H 1.093373 2.820528 2.635024 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184076 2.624483 34 H 2.746387 1.088997 2.863279 4.224672 3.072183 35 H 2.167523 4.191352 3.541637 1.090540 2.755535 36 H 2.171110 4.245547 2.704476 1.092564 3.447494 37 H 2.163683 4.706011 4.018138 1.092475 2.726295 38 H 3.224457 2.424209 2.713718 3.780613 3.754829 39 H 3.754471 3.880305 2.130390 3.633507 4.938754 40 H 5.160772 5.067975 3.424295 5.641889 6.474504 41 H 5.625565 5.706123 3.422494 5.392031 7.024177 42 H 4.987899 2.864176 3.752750 6.272072 5.568966 43 H 4.950324 5.421583 7.181499 5.813786 3.495962 44 H 6.467539 4.458241 4.880703 7.254561 7.021166 45 H 6.338572 6.920451 8.607297 6.861658 4.845983 46 H 4.582746 5.062465 6.147598 4.727595 3.726327 47 H 8.289235 8.742001 10.415480 8.629889 6.866071 48 H 7.054317 7.379509 8.512965 7.064521 6.144269 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630494 6.796657 0.000000 19 C 1.383863 2.783039 7.992236 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512029 4.146749 6.838799 4.231519 4.779843 22 C 6.655485 7.280584 1.367523 8.010892 8.550744 23 C 2.364916 2.384082 8.635226 1.385969 1.384973 24 C 7.900452 7.769712 1.475712 9.253978 9.142555 25 C 4.684215 4.172529 7.311518 5.295705 4.835371 26 C 9.124036 9.134250 2.510025 10.489315 10.501496 27 C 8.073567 7.529091 2.484006 9.380051 8.907227 28 C 10.313292 10.122984 3.780483 11.671268 11.503099 29 C 9.392334 8.694612 3.763632 10.680600 10.061099 30 C 10.434842 9.928076 4.269692 11.759577 11.305321 31 C 11.782565 11.147448 5.704860 13.092286 12.514231 32 H 2.751661 3.850939 4.310081 3.981703 4.821154 33 H 4.138221 4.472348 3.619459 5.461279 5.724322 34 H 2.923702 4.160188 4.698439 4.202707 5.157790 35 H 4.564614 3.834069 4.109981 5.586506 4.990254 36 H 3.376051 3.006296 5.356502 4.162992 3.855163 37 H 4.557574 4.631624 4.321697 5.526003 5.585395 38 H 3.997470 2.872516 4.912985 5.045493 4.186860 39 H 3.350781 1.082977 6.587301 3.865981 2.145394 40 H 2.151584 3.865424 8.647357 1.082440 3.409944 41 H 3.839248 2.163307 8.901994 3.399854 1.083114 42 H 3.413247 4.633344 7.090263 4.059835 5.146837 43 H 7.572763 8.317656 2.212348 8.917905 9.574975 44 H 5.568688 4.711567 8.037491 6.063699 5.265606 45 H 9.261986 9.535344 2.740330 10.627869 10.875430 46 H 7.296576 6.558263 2.673215 8.560901 7.928046 47 H 11.252675 11.158003 4.654811 12.618304 12.535833 48 H 9.717646 8.765317 4.630805 10.952069 10.099494 21 22 23 24 25 21 C 0.000000 22 C 6.887669 0.000000 23 C 4.793461 8.844206 0.000000 24 C 7.842658 2.537908 9.783344 0.000000 25 C 2.091263 7.716006 5.337627 8.015505 0.000000 26 C 8.968345 3.031608 11.090588 1.400527 9.218750 27 C 7.911450 3.763480 9.721496 1.400276 7.722474 28 C 9.998731 4.411699 12.189113 2.421695 10.037675 29 C 9.059178 4.946477 10.951832 2.422007 8.677649 30 C 10.040598 5.207962 12.127603 2.794165 9.793268 31 C 11.272558 6.619174 13.399294 4.229356 10.873801 32 H 4.832718 4.221125 4.846482 5.693969 5.970460 33 H 3.238991 3.841499 6.110582 4.617057 3.884519 34 H 2.644549 4.518956 5.146545 5.956934 4.136227 35 H 6.343376 4.880546 5.735462 4.918473 6.513514 36 H 6.019933 5.791778 4.337656 6.413288 6.495696 37 H 6.910564 4.657041 5.955722 5.393466 7.551911 38 H 3.704739 5.656226 5.087459 5.588543 3.184605 39 H 4.596145 7.261518 3.369174 7.389681 4.183258 40 H 4.721936 8.516105 2.161383 9.973615 6.026182 41 H 5.584353 9.420556 2.144243 9.811925 5.309300 42 H 1.080325 6.935355 4.875555 8.213249 3.150623 43 H 7.626682 1.079884 9.814449 2.942686 8.520589 44 H 3.135518 8.553139 5.900933 8.605624 1.080409 45 H 9.184094 2.744612 11.344263 2.162192 9.659270 46 H 7.221646 4.025468 8.807190 2.146568 6.913523 47 H 10.898897 5.074874 13.184650 3.404355 11.000238 48 H 9.326516 5.884768 11.093073 3.404982 8.707032 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803859 6.149267 8.073749 7.527734 8.391017 33 H 5.757241 4.827807 6.831811 6.066369 6.965039 34 H 7.023121 6.362121 8.230347 7.672185 8.516953 35 H 6.212281 4.762141 7.163627 5.942702 7.048676 36 H 7.669786 6.422938 8.738824 7.661606 8.736436 37 H 6.492532 5.654637 7.606969 6.901268 7.786413 38 H 6.948032 5.177558 7.789644 6.253860 7.489173 39 H 8.782719 6.971055 9.663703 8.043913 9.336455 40 H 11.150940 10.207254 12.381624 11.535060 12.558627 41 H 11.193667 9.449172 12.122516 10.524426 11.819339 42 H 9.270603 8.448065 10.383185 9.653413 10.557758 43 H 2.929509 4.299332 4.257943 5.300040 5.282922 44 H 9.812618 8.162055 10.524259 8.998119 10.152980 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279403 3.311502 0.000000 34 H 9.881244 2.593548 1.778255 0.000000 35 H 8.298025 3.058455 4.283610 4.731032 0.000000 36 H 10.024132 2.492617 4.743877 4.530640 1.775885 37 H 9.105317 2.474387 4.898075 4.856642 1.774421 38 H 8.656160 4.034877 2.572569 3.479095 3.481415 39 H 10.486859 4.306806 4.508517 4.617310 3.519987 40 H 13.918047 4.511798 6.141405 4.678095 6.462068 41 H 12.964694 5.797127 6.571479 6.157617 5.546164 42 H 11.837961 4.756416 3.632105 2.540627 6.742260 43 H 6.622844 5.156464 4.671883 5.293211 5.938647 44 H 11.138334 6.907503 4.774782 5.187892 7.120391 45 H 4.583639 6.828258 6.011989 7.076057 6.644557 46 H 4.597385 5.589710 4.282767 5.827130 3.960551 47 H 2.675785 8.947616 7.746412 9.088389 8.163709 48 H 2.675810 8.059887 6.517092 8.175234 6.188011 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979975 4.815644 0.000000 39 H 3.152195 4.691200 2.393736 0.000000 40 H 4.970888 6.179653 6.022947 4.948343 0.000000 41 H 4.520044 6.286692 4.733835 2.493973 4.298048 42 H 6.246013 7.042925 4.522099 5.254205 4.318616 43 H 6.830365 5.623658 6.644717 8.319355 9.355838 44 H 7.183406 8.308054 3.708459 4.557880 6.825092 45 H 7.949713 6.655196 7.500021 9.294449 11.201730 46 H 5.631417 5.100163 4.218959 5.944181 9.440408 47 H 9.706766 8.492936 8.835923 10.724547 13.291402 48 H 7.932006 7.348977 6.309222 8.009169 11.863810 41 42 43 44 45 41 H 0.000000 42 H 6.042060 0.000000 43 H 10.463762 7.606401 0.000000 44 H 5.539908 4.166540 9.360707 0.000000 45 H 11.637187 9.364447 2.295325 10.334864 0.000000 46 H 8.426028 7.827515 4.765936 7.323032 4.294904 47 H 13.175541 11.236749 4.714740 11.497075 2.454856 48 H 10.459989 10.014331 6.315969 8.904287 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833752 0.0627199 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9422864821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9001691930 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.chk" B after Tr= -0.000002 0.000002 -0.000003 Rot= 1.000000 0.000010 0.000003 -0.000005 Ang= 0.00 deg. B after Tr= -0.000000 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 2682. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2498 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2682. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2414 766. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000570 -0.000003529 -0.000002324 2 9 0.000000389 -0.000002258 -0.000000379 3 9 -0.000000326 0.000001994 0.000000454 4 8 -0.000000276 0.000001673 0.000000612 5 7 0.000000160 -0.000000915 0.000003399 6 7 -0.000000123 -0.000000509 -0.000001600 7 7 0.000000121 0.000000656 0.000004039 8 7 0.000000324 -0.000000819 0.000005677 9 7 -0.000000320 0.000001897 -0.000000560 10 6 -0.000000018 0.000000168 0.000000104 11 6 0.000000053 -0.000000456 -0.000001724 12 6 0.000000274 -0.000001344 0.000001485 13 6 -0.000000124 0.000000729 0.000000232 14 6 -0.000000266 0.000001130 -0.000003036 15 6 0.000000337 -0.000001130 -0.000001926 16 6 0.000000072 -0.000000555 -0.000000062 17 6 -0.000000382 0.000002379 0.000000596 18 6 0.000000122 -0.000001604 -0.000001867 19 6 0.000000047 -0.000000168 0.000000025 20 6 -0.000000489 0.000002860 0.000000669 21 6 0.000000300 -0.000001628 0.000004175 22 6 0.000000469 -0.000003120 -0.000001971 23 6 -0.000000279 0.000001563 0.000000380 24 6 0.000000150 -0.000000754 -0.000001524 25 6 -0.000000099 0.000000604 0.000005538 26 6 0.000000388 -0.000001863 -0.000002004 27 6 -0.000000177 0.000001042 -0.000000865 28 6 0.000000172 -0.000001023 -0.000001905 29 6 -0.000000140 0.000001603 -0.000000480 30 6 -0.000000006 0.000000644 -0.000001087 31 6 -0.000000514 0.000001271 -0.000000639 32 1 0.000000177 -0.000001364 -0.000002169 33 1 0.000000286 -0.000001467 0.000001602 34 1 0.000000466 -0.000002544 0.000001074 35 1 -0.000000430 0.000002156 -0.000002695 36 1 -0.000000360 0.000001742 -0.000003040 37 1 -0.000000226 0.000000699 -0.000004424 38 1 -0.000000270 0.000001780 0.000001892 39 1 -0.000000570 0.000003378 0.000000797 40 1 0.000000196 -0.000001168 -0.000000201 41 1 -0.000000713 0.000004203 0.000000929 42 1 0.000000587 -0.000002841 0.000003700 43 1 0.000000718 -0.000004324 -0.000002289 44 1 -0.000000123 0.000001614 0.000006543 45 1 0.000000465 -0.000003100 -0.000002614 46 1 -0.000000324 0.000001657 -0.000000434 47 1 0.000000241 -0.000001871 -0.000002149 48 1 -0.000000527 0.000002910 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006543 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000055 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= -1.41D-11 DEPred=-3.42D-11 R= 4.12D-01 Trust test= 4.12D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00314 0.00406 0.00465 0.00533 0.00738 Eigenvalues --- 0.00848 0.01043 0.01217 0.01509 0.01561 Eigenvalues --- 0.01725 0.01871 0.02018 0.02100 0.02129 Eigenvalues --- 0.02152 0.02168 0.02188 0.02198 0.02210 Eigenvalues --- 0.02214 0.02224 0.02247 0.02256 0.02265 Eigenvalues --- 0.02278 0.02285 0.02314 0.02403 0.02485 Eigenvalues --- 0.02517 0.02726 0.03593 0.03787 0.04076 Eigenvalues --- 0.05102 0.05210 0.05433 0.05571 0.05630 Eigenvalues --- 0.05701 0.06020 0.06450 0.06577 0.07287 Eigenvalues --- 0.08230 0.08437 0.08510 0.09338 0.12386 Eigenvalues --- 0.14667 0.15186 0.15535 0.15916 0.15984 Eigenvalues --- 0.15994 0.16002 0.16008 0.16010 0.16016 Eigenvalues --- 0.16044 0.16113 0.16204 0.16504 0.17016 Eigenvalues --- 0.17866 0.19727 0.21881 0.22184 0.22357 Eigenvalues --- 0.22877 0.23242 0.23282 0.24100 0.24120 Eigenvalues --- 0.24674 0.24880 0.25012 0.25258 0.25356 Eigenvalues --- 0.25849 0.25898 0.26454 0.27283 0.27974 Eigenvalues --- 0.28808 0.29537 0.30182 0.31649 0.31897 Eigenvalues --- 0.32727 0.33253 0.33737 0.34509 0.34525 Eigenvalues --- 0.34598 0.34718 0.34887 0.35033 0.35266 Eigenvalues --- 0.35492 0.35499 0.35582 0.35618 0.35673 Eigenvalues --- 0.35758 0.35804 0.36068 0.36083 0.36588 Eigenvalues --- 0.37180 0.40779 0.41865 0.42369 0.42735 Eigenvalues --- 0.42996 0.43740 0.44339 0.46093 0.46670 Eigenvalues --- 0.46779 0.47053 0.47652 0.47884 0.48043 Eigenvalues --- 0.48575 0.49283 0.50077 0.50779 0.52345 Eigenvalues --- 0.52602 0.53893 0.55715 0.56573 0.61423 Eigenvalues --- 0.64122 0.69594 1.36421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-8.76718659D-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= 3.13903560D-03 Quartic linear search produced a step of -0.35128. Iteration 1 RMS(Cart)= 0.00001669 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 3.29769 0.00000 -0.00000 0.00000 -0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 0.00000 2.55541 R4 2.53429 -0.00000 -0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 -0.00000 0.00000 0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 0.00000 1.83769 R7 2.55767 0.00000 -0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 -0.00000 0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 0.00000 2.45175 R11 2.60646 0.00000 -0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 -0.00000 0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 -0.00000 0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 -0.00000 0.00000 2.19206 R16 2.94491 0.00000 -0.00000 0.00000 -0.00000 2.94491 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 2.84880 0.00000 -0.00000 0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 -0.00000 0.00000 -0.00000 2.06618 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 -0.00000 -0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 0.00000 0.00000 -0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 -0.00000 -0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 -0.00000 0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 -0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 -0.00000 -0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 -0.00000 0.00000 1.56198 A2 1.87496 0.00000 -0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 -0.00000 0.00000 -0.00000 2.26772 A6 1.95225 0.00000 -0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 -0.00000 -0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 0.00000 -0.00000 0.00000 0.00000 1.79123 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 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91076 -0.00000 -0.00000 0.00000 -0.00000 1.91076 A14 1.92111 -0.00000 0.00000 -0.00000 0.00000 1.92111 A15 1.94509 -0.00000 0.00000 -0.00000 0.00000 1.94509 A16 1.96070 0.00000 0.00000 -0.00000 0.00000 1.96070 A17 1.85604 -0.00000 -0.00000 -0.00000 -0.00000 1.85604 A18 1.92595 -0.00000 -0.00000 0.00000 -0.00000 1.92595 A19 1.89807 0.00000 -0.00000 0.00000 -0.00000 1.89807 A20 1.87429 0.00000 -0.00000 0.00000 0.00000 1.87429 A21 1.93205 -0.00000 -0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 -0.00000 0.00000 0.00000 1.89680 A23 1.87802 0.00000 0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 0.00000 0.00000 -0.00000 0.00000 1.90042 A25 1.94867 -0.00000 -0.00000 0.00000 -0.00000 1.94867 A26 1.90709 -0.00000 0.00000 -0.00000 0.00000 1.90709 A27 2.14468 -0.00000 0.00000 -0.00000 0.00000 2.14468 A28 2.10705 0.00000 -0.00000 0.00000 -0.00000 2.10705 A29 2.03143 -0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 -0.00000 -0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 0.00000 -0.00000 0.00000 -0.00000 1.91847 A33 1.90018 0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 -0.00000 -0.00000 0.00000 -0.00000 1.89217 A36 1.98579 0.00000 -0.00000 0.00000 0.00000 1.98579 A37 2.11334 0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 -0.00000 -0.00000 0.00000 -0.00000 2.18401 A39 2.08222 -0.00000 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D46 -2.97212 -0.00000 0.00000 -0.00000 0.00000 -2.97212 D47 1.20387 -0.00000 0.00000 -0.00000 0.00000 1.20387 D48 -3.07139 -0.00000 0.00000 -0.00000 -0.00000 -3.07139 D49 0.06378 0.00000 0.00000 -0.00000 0.00000 0.06379 D50 1.14894 0.00000 0.00000 -0.00000 -0.00000 1.14894 D51 -1.99907 0.00000 0.00000 -0.00000 0.00000 -1.99907 D52 -0.96975 -0.00000 0.00000 -0.00000 0.00000 -0.96975 D53 2.16542 0.00000 0.00000 -0.00000 0.00000 2.16542 D54 1.11856 0.00000 0.00000 -0.00000 0.00000 1.11856 D55 -0.98381 0.00000 0.00000 -0.00000 0.00000 -0.98381 D56 -3.07152 0.00000 0.00000 -0.00000 0.00000 -3.07152 D57 -1.07249 -0.00000 0.00000 -0.00000 0.00000 -1.07249 D58 3.10833 -0.00000 0.00000 -0.00000 0.00000 3.10833 D59 1.02062 -0.00000 0.00000 -0.00000 0.00000 1.02062 D60 -3.12413 0.00000 0.00000 -0.00000 0.00000 -3.12413 D61 1.05669 0.00000 0.00000 -0.00000 0.00000 1.05669 D62 -1.03101 0.00000 0.00000 -0.00000 0.00000 -1.03101 D63 1.93005 0.00000 0.00001 -0.00000 0.00000 1.93005 D64 -1.22217 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0.00000 3.13897 D101 -3.13064 -0.00000 -0.00000 0.00000 -0.00000 -3.13064 D102 0.02405 -0.00000 0.00000 0.00000 0.00000 0.02405 D103 0.00933 -0.00000 -0.00000 0.00000 -0.00000 0.00933 D104 -3.11917 0.00000 0.00000 0.00000 0.00000 -3.11916 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00624 0.00000 0.00000 -0.00000 0.00000 -0.00623 D107 -0.00719 0.00000 -0.00000 -0.00000 -0.00000 -0.00720 D108 3.13695 0.00000 -0.00000 -0.00000 -0.00000 3.13695 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 3.12347 -0.00000 -0.00000 -0.00000 -0.00000 3.12347 D112 -0.01142 -0.00000 -0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 -0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 -0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.580200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763098 -1.701472 2.596205 2 9 0 -3.549685 -0.999391 1.766651 3 9 0 -6.991884 -0.956879 -1.398834 4 8 0 -0.814836 0.236304 -1.265786 5 7 0 -2.119030 2.019101 0.700551 6 7 0 1.555730 -1.052734 0.249917 7 7 0 -1.848838 2.725696 -0.421756 8 7 0 -3.658611 3.572126 0.623424 9 7 0 8.632990 0.990689 -1.670333 10 6 0 -1.514114 -0.222442 -0.134678 11 6 0 -0.878732 -1.580944 0.288766 12 6 0 -1.367027 0.817493 1.003870 13 6 0 -2.998752 -0.433059 -0.467695 14 6 0 -0.818906 -2.561928 -0.886626 15 6 0 0.489458 -1.408502 0.897814 16 6 0 -3.943043 -0.805889 0.487415 17 6 0 -3.470909 -0.247757 -1.767053 18 6 0 2.658961 -0.984306 1.074909 19 6 0 -5.286149 -0.988187 0.208289 20 6 0 -4.810077 -0.420059 -2.100259 21 6 0 -3.203603 2.529761 1.300431 22 6 0 2.417502 -1.300464 2.383290 23 6 0 -5.695420 -0.787369 -1.100558 24 6 0 3.953995 -0.573949 0.498525 25 6 0 -2.799172 3.644525 -0.422101 26 6 0 5.152196 -0.726534 1.207403 27 6 0 3.990380 -0.016914 -0.785672 28 6 0 6.357601 -0.323751 0.655646 29 6 0 5.190392 0.387372 -1.348988 30 6 0 6.379624 0.236331 -0.627143 31 6 0 7.625804 0.653241 -1.204199 32 1 0 -1.530266 -1.997716 1.061598 33 1 0 -0.312854 1.081550 1.107236 34 1 0 -1.734965 0.429395 1.952508 35 1 0 -0.160217 -2.178914 -1.666822 36 1 0 -1.815034 -2.714685 -1.308635 37 1 0 -0.436384 -3.527158 -0.546760 38 1 0 -1.012603 1.183132 -1.366253 39 1 0 -2.758075 0.032872 -2.532530 40 1 0 -5.983063 -1.274456 0.985487 41 1 0 -5.163993 -0.273780 -3.113414 42 1 0 -3.612918 2.120662 2.212682 43 1 0 3.102407 -1.307282 3.218160 44 1 0 -2.866842 4.390477 -1.200728 45 1 0 5.152735 -1.174236 2.194919 46 1 0 3.064071 0.097201 -1.335964 47 1 0 7.280630 -0.446681 1.210516 48 1 0 5.210028 0.820329 -2.342649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447604 0.000000 3 F 8.755256 4.676626 0.000000 4 O 4.599981 4.266382 6.292639 0.000000 5 N 5.073740 3.506371 6.083467 2.957324 0.000000 6 N 2.560116 5.326217 8.705703 3.094924 4.810728 7 N 5.960715 4.643090 6.400544 2.824645 1.353460 8 N 7.159205 4.713555 5.975961 4.773246 2.188183 9 N 9.348063 12.813698 15.748124 9.486526 11.058240 10 C 3.851097 2.891755 5.669519 1.406714 2.467397 11 C 2.834503 3.107465 6.372447 2.392302 3.829913 12 C 3.663079 2.940561 6.368704 2.407080 1.449612 13 C 5.014766 2.369928 4.133582 2.419605 2.855136 14 C 3.920871 4.115647 6.398765 2.823806 5.019489 15 C 1.745062 4.151738 7.838943 3.014587 4.311796 16 C 5.234198 1.352264 3.588337 3.734375 3.369424 17 C 6.251250 3.613616 3.610499 2.745962 3.613210 18 C 2.534356 6.247081 9.962879 4.363027 5.655952 19 C 6.542501 2.333222 2.343790 4.864660 4.395082 20 C 7.399938 4.108187 2.353817 4.133898 4.586477 21 C 5.942818 3.576597 5.813240 4.189466 1.340496 22 C 1.715573 6.006514 10.146873 5.111303 5.867814 23 C 7.497606 3.587481 1.341089 4.989520 4.889870 24 C 3.981632 7.621966 11.115703 5.148888 6.606539 25 C 7.097861 5.188435 6.301250 4.033035 2.089245 26 C 4.705683 8.724101 12.422729 6.530634 7.788847 27 C 4.968921 8.020735 11.039457 4.835775 6.609016 28 C 6.079666 9.992254 13.521482 7.446436 8.794558 29 C 6.287189 9.381858 12.256318 6.007704 7.764715 30 C 6.759468 10.288267 13.446801 7.222750 8.784541 31 C 8.190511 11.681126 14.707384 8.451155 10.022746 32 H 2.775302 2.360467 6.079994 3.304452 4.075759 33 H 3.334654 3.904128 7.419232 2.568591 2.075251 34 H 3.345932 2.317149 6.386583 3.352811 2.059629 35 H 4.387923 4.966740 6.945276 2.534291 5.202377 36 H 4.787603 3.925383 5.467888 3.116179 5.151502 37 H 3.827547 4.629699 7.092738 3.850178 5.928581 38 H 5.212977 4.584242 6.350788 0.972465 2.488916 39 H 6.458369 4.491677 4.493329 2.328562 3.847895 40 H 6.948917 2.570449 2.608363 5.836197 5.085220 41 H 8.352752 5.191101 2.597613 4.752797 5.392163 42 H 5.822828 3.152408 5.825093 4.845597 2.128041 43 H 2.452464 6.815571 11.105589 6.150872 6.683306 44 H 8.043943 6.190500 6.756437 4.633802 3.130097 45 H 4.439360 8.714706 12.667046 7.041165 8.081405 46 H 4.898128 7.387185 10.111245 3.882035 5.891149 47 H 6.780329 10.858660 14.518046 8.493239 9.731072 48 H 7.108231 9.845319 12.366726 6.148147 8.025784 6 7 8 9 10 6 N 0.000000 7 N 5.130181 0.000000 8 N 6.979841 2.254800 0.000000 9 N 7.612526 10.697566 12.767482 0.000000 10 C 3.203317 2.980936 4.424063 10.334102 0.000000 11 C 2.491409 4.471365 5.864627 10.046105 1.558378 12 C 3.550873 2.430184 3.603346 10.352860 1.548996 13 C 4.652126 3.361867 4.203267 11.780103 1.536037 14 C 3.034517 5.407017 6.926094 10.127864 2.553807 15 C 1.297412 4.929553 6.487559 8.869533 2.546974 16 C 5.509432 4.205281 4.389352 12.885658 2.574316 17 C 5.475696 3.644498 4.510112 12.167476 2.548398 18 C 1.379280 6.026970 7.802347 6.864837 4.411132 19 C 6.842310 5.099510 4.859801 14.184062 3.864225 20 C 6.815211 4.634877 4.968084 13.523724 3.842647 21 C 6.048892 2.199934 1.323592 12.300371 3.533912 22 C 2.314152 6.502300 7.984887 7.766179 4.791648 23 C 7.380608 5.253437 5.111350 14.449549 4.328439 24 C 2.458194 6.738505 8.669332 5.389345 5.515861 25 C 6.440576 1.321886 1.355359 11.802342 4.085024 26 C 3.736008 7.974116 9.820887 4.831785 6.818723 27 C 2.841282 6.461486 8.565852 4.832362 5.546665 28 C 4.873807 8.820746 10.747251 3.509321 7.911939 29 C 4.223881 7.475178 9.609263 3.509806 6.840821 30 C 5.069603 8.599227 10.651648 2.595181 7.922379 31 C 6.470749 9.730166 11.798225 1.159990 9.243852 32 H 3.327941 4.961094 5.978711 10.940100 2.140778 33 H 2.963405 2.720346 4.198944 9.367565 2.164664 34 H 3.990513 3.305011 3.917096 10.997024 2.197729 35 H 2.808317 5.334494 7.110446 9.347026 2.829891 36 H 4.068564 5.512300 6.830492 11.091521 2.771282 37 H 3.275055 6.411617 7.883648 10.194455 3.500351 38 H 3.769275 1.992704 4.082581 9.652304 1.934924 39 H 5.246852 3.540252 4.826730 11.463733 2.713359 40 H 7.577838 5.922278 5.387348 15.027085 4.725781 41 H 7.554696 5.218441 5.569660 13.929756 4.711382 42 H 6.374780 3.227741 2.152807 12.896392 3.924948 43 H 3.356706 7.350424 8.732276 7.730807 5.807811 44 H 7.161847 2.101101 2.150378 12.001051 4.923958 45 H 4.090995 8.430805 10.131010 5.633760 7.125995 46 H 2.472339 5.646365 7.817210 5.650043 4.743948 47 H 5.836483 9.801810 11.668869 3.492020 8.899852 48 H 4.856301 7.559619 9.747961 3.492521 7.153782 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526729 2.528223 0.000000 14 C 1.532140 3.910868 3.075600 0.000000 15 C 1.507521 2.900489 3.870881 2.495282 0.000000 16 C 3.167045 3.088357 1.393887 3.838214 4.492063 17 C 3.566954 3.638555 1.394847 3.628175 4.912571 18 C 3.672774 4.411361 5.890095 4.293258 2.217667 19 C 4.447827 4.387818 2.448940 4.861250 5.831788 20 C 4.744531 4.798098 2.438510 4.689344 6.168512 21 C 4.829740 2.528403 3.456376 6.032851 5.413937 22 C 3.915463 4.550956 6.181935 4.770532 2.436321 23 C 5.075477 5.073380 2.792502 5.193767 6.529320 24 C 4.940980 5.523111 7.020978 5.352690 3.585935 25 C 5.612393 3.475132 4.082720 6.531255 6.171738 26 C 6.160033 6.702664 8.326466 6.588451 4.722505 27 C 5.225788 5.709685 7.008727 5.442106 4.126390 28 C 7.353886 7.816238 9.424181 7.674001 5.972473 29 C 6.587167 6.980021 8.277190 6.709979 5.511086 30 C 7.538243 7.937793 9.403587 7.727640 6.302779 31 C 8.918949 9.261401 10.705311 9.041642 7.719888 32 H 1.093373 2.820528 2.635022 2.149406 2.110281 33 H 2.842355 1.091646 3.462441 4.184077 2.624485 34 H 2.746386 1.088997 2.863279 4.224672 3.072182 35 H 2.167523 4.191352 3.541638 1.090540 2.755535 36 H 2.171110 4.245547 2.704476 1.092564 3.447494 37 H 2.163683 4.706010 4.018138 1.092475 2.726294 38 H 3.224458 2.424209 2.713718 3.780612 3.754831 39 H 3.754470 3.880305 2.130389 3.633505 4.938754 40 H 5.160770 5.067976 3.424295 5.641888 6.474503 41 H 5.625564 5.706124 3.422494 5.392029 7.024176 42 H 4.987897 2.864176 3.752747 6.272070 5.568965 43 H 4.950324 5.421586 7.181500 5.813785 3.495962 44 H 6.467538 4.458241 4.880701 7.254560 7.021167 45 H 6.338566 6.920468 8.607299 6.861640 4.845979 46 H 4.582752 5.062438 6.147593 4.727619 3.726331 47 H 8.289232 8.742014 10.415483 8.629876 6.866069 48 H 7.054322 7.379489 8.512962 7.064539 6.144272 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630493 6.796657 0.000000 19 C 1.383863 2.783040 7.992235 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512026 4.146748 6.838799 4.231516 4.779842 22 C 6.655485 7.280585 1.367523 8.010891 8.550744 23 C 2.364916 2.384082 8.635225 1.385969 1.384973 24 C 7.900451 7.769713 1.475712 9.253977 9.142555 25 C 4.684212 4.172528 7.311521 5.295703 4.835370 26 C 9.124037 9.134251 2.510025 10.489315 10.501497 27 C 8.073563 7.529092 2.484006 9.380049 8.907228 28 C 10.313293 10.122986 3.780483 11.671269 11.503100 29 C 9.392331 8.694613 3.763632 10.680599 10.061100 30 C 10.434841 9.928078 4.269692 11.759577 11.305323 31 C 11.782565 11.147450 5.704860 13.092285 12.514233 32 H 2.751659 3.850937 4.310081 3.981701 4.821151 33 H 4.138221 4.472348 3.619460 5.461280 5.724322 34 H 2.923702 4.160189 4.698437 4.202707 5.157791 35 H 4.564614 3.834070 4.109981 5.586506 4.990254 36 H 3.376051 3.006294 5.356502 4.162991 3.855161 37 H 4.557573 4.631622 4.321697 5.526001 5.585393 38 H 3.997470 2.872516 4.912987 5.045493 4.186860 39 H 3.350781 1.082977 6.587301 3.865981 2.145394 40 H 2.151584 3.865424 8.647356 1.082440 3.409944 41 H 3.839248 2.163307 8.901994 3.399854 1.083114 42 H 3.413244 4.633343 7.090263 4.059832 5.146835 43 H 7.572762 8.317657 2.212348 8.917905 9.574975 44 H 5.568686 4.711565 8.037494 6.063696 5.265604 45 H 9.261988 9.535345 2.740330 10.627870 10.875429 46 H 7.296570 6.558262 2.673215 8.560898 7.928046 47 H 11.252677 11.158005 4.654811 12.618306 12.535835 48 H 9.717642 8.765317 4.630805 10.952066 10.099497 21 22 23 24 25 21 C 0.000000 22 C 6.887672 0.000000 23 C 4.793459 8.844205 0.000000 24 C 7.842658 2.537908 9.783344 0.000000 25 C 2.091263 7.716011 5.337625 8.015507 0.000000 26 C 8.968360 3.031610 11.090589 1.400527 9.218769 27 C 7.911432 3.763478 9.721495 1.400276 7.722456 28 C 9.998745 4.411700 12.189114 2.421695 10.037692 29 C 9.059161 4.946474 10.951833 2.422007 8.677633 30 C 10.040597 5.207961 12.127603 2.794165 9.793270 31 C 11.272557 6.619173 13.399295 4.229355 10.873803 32 H 4.832716 4.221125 4.846480 5.693969 5.970458 33 H 3.238992 3.841503 6.110583 4.617056 3.884519 34 H 2.644549 4.518956 5.146545 5.956932 4.136226 35 H 6.343375 4.880544 5.735462 4.918473 6.513513 36 H 6.019931 5.791777 4.337654 6.413288 6.495693 37 H 6.910563 4.657040 5.955719 5.393467 7.551910 38 H 3.704740 5.656230 5.087459 5.588544 3.184605 39 H 4.596144 7.261519 3.369174 7.389682 4.183257 40 H 4.721933 8.516104 2.161383 9.973614 6.026180 41 H 5.584353 9.420557 2.144243 9.811926 5.309299 42 H 1.080325 6.935357 4.875553 8.213248 3.150622 43 H 7.626686 1.079884 9.814448 2.942685 8.520595 44 H 3.135517 8.553145 5.900931 8.605626 1.080409 45 H 9.184121 2.744616 11.344263 2.162192 9.659300 46 H 7.221611 4.025465 8.807189 2.146568 6.913486 47 H 10.898919 5.074876 13.184651 3.404355 11.000265 48 H 9.326488 5.884765 11.093074 3.404981 8.707002 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720293 2.453951 2.454156 1.435191 32 H 6.803856 6.149269 8.073748 7.527737 8.391017 33 H 5.757254 4.827789 6.831821 6.066353 6.965036 34 H 7.023129 6.362106 8.230352 7.672172 8.516949 35 H 6.212271 4.762155 7.163619 5.942715 7.048678 36 H 7.669777 6.422950 8.738817 7.661617 8.736437 37 H 6.492519 5.654656 7.606959 6.901284 7.786416 38 H 6.948041 5.177550 7.789652 6.253853 7.489174 39 H 8.782720 6.971057 9.663705 8.043915 9.336457 40 H 11.150940 10.207251 12.381624 11.535057 12.558626 41 H 11.193667 9.449174 12.122517 10.524429 11.819342 42 H 9.270617 8.448047 10.383197 9.653397 10.557756 43 H 2.929513 4.299327 4.257945 5.300035 5.282920 44 H 9.812638 8.162037 10.524278 8.998103 10.152983 45 H 1.084263 3.402115 2.131757 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872854 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279400 3.311503 0.000000 34 H 9.881240 2.593547 1.778255 0.000000 35 H 8.298027 3.058455 4.283610 4.731031 0.000000 36 H 10.024133 2.492617 4.743877 4.530640 1.775885 37 H 9.105319 2.474386 4.898076 4.856641 1.774421 38 H 8.656161 4.034876 2.572570 3.479095 3.481415 39 H 10.486861 4.306803 4.508517 4.617310 3.519987 40 H 13.918046 4.511795 6.141405 4.678095 6.462068 41 H 12.964697 5.797124 6.571480 6.157617 5.546164 42 H 11.837959 4.756414 3.632106 2.540627 6.742259 43 H 6.622841 5.156464 4.671887 5.293212 5.938645 44 H 11.138337 6.907500 4.774783 5.187891 7.120391 45 H 4.583639 6.828253 6.012012 7.076073 6.644538 46 H 4.597385 5.589715 4.282732 5.827105 3.960581 47 H 2.675785 8.947613 7.746429 9.088400 8.163695 48 H 2.675810 8.059891 6.517068 8.175215 6.188032 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979974 4.815644 0.000000 39 H 3.152192 4.691198 2.393736 0.000000 40 H 4.970888 6.179652 6.022947 4.948343 0.000000 41 H 4.520041 6.286689 4.733835 2.493973 4.298048 42 H 6.246010 7.042923 4.522099 5.254204 4.318613 43 H 6.830364 5.623657 6.644721 8.319357 9.355837 44 H 7.183403 8.308053 3.708459 4.557878 6.825089 45 H 7.949696 6.655171 7.500035 9.294450 11.201731 46 H 5.631440 5.100197 4.218938 5.944182 9.440404 47 H 9.706754 8.492919 8.835935 10.724550 13.291404 48 H 7.932024 7.349002 6.309209 8.009171 11.863807 41 42 43 44 45 41 H 0.000000 42 H 6.042059 0.000000 43 H 10.463762 7.606404 0.000000 44 H 5.539907 4.166540 9.360714 0.000000 45 H 11.637185 9.364472 2.295336 10.334895 0.000000 46 H 8.426031 7.827482 4.765930 7.322994 4.294904 47 H 13.175542 11.236770 4.714744 11.497104 2.454857 48 H 10.459994 10.014305 6.315963 8.904256 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833754 0.0627199 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9423775740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9002602724 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 4.00D-15 for 1864. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1864. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3050 365. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000554 -0.000003568 -0.000002290 2 9 0.000000392 -0.000002255 -0.000000387 3 9 -0.000000354 0.000001998 0.000000451 4 8 -0.000000260 0.000001760 0.000000662 5 7 0.000000270 -0.000000912 0.000003322 6 7 -0.000000190 -0.000000597 -0.000001476 7 7 -0.000000113 0.000000574 0.000004229 8 7 0.000000151 -0.000000554 0.000005624 9 7 -0.000000718 0.000001803 -0.000000382 10 6 -0.000000103 0.000000222 0.000000120 11 6 0.000000054 -0.000000563 -0.000001740 12 6 0.000000166 -0.000001258 0.000001426 13 6 -0.000000129 0.000000718 0.000000247 14 6 -0.000000286 0.000001128 -0.000003010 15 6 0.000000499 -0.000000967 -0.000002036 16 6 0.000000133 -0.000000550 -0.000000112 17 6 -0.000000337 0.000002391 0.000000631 18 6 0.000000105 -0.000001537 -0.000001962 19 6 0.000000028 -0.000000163 -0.000000006 20 6 -0.000000512 0.000002864 0.000000645 21 6 0.000000528 -0.000001965 0.000004234 22 6 0.000000515 -0.000003149 -0.000001976 23 6 -0.000000255 0.000001567 0.000000422 24 6 0.000000147 -0.000000752 -0.000001528 25 6 0.000000130 0.000000624 0.000005381 26 6 0.000000310 -0.000001860 -0.000001992 27 6 -0.000000229 0.000000957 -0.000000777 28 6 0.000000130 -0.000001050 -0.000001673 29 6 -0.000000324 0.000001556 -0.000000611 30 6 -0.000000155 0.000000615 -0.000001018 31 6 0.000000252 0.000001488 -0.000000983 32 1 0.000000196 -0.000001379 -0.000002144 33 1 0.000000257 -0.000001499 0.000001583 34 1 0.000000486 -0.000002540 0.000001079 35 1 -0.000000419 0.000002160 -0.000002709 36 1 -0.000000358 0.000001735 -0.000003046 37 1 -0.000000220 0.000000699 -0.000004431 38 1 -0.000000263 0.000001718 0.000001918 39 1 -0.000000606 0.000003372 0.000000795 40 1 0.000000190 -0.000001164 -0.000000202 41 1 -0.000000712 0.000004210 0.000000930 42 1 0.000000555 -0.000002838 0.000003743 43 1 0.000000722 -0.000004334 -0.000002304 44 1 -0.000000155 0.000001665 0.000006534 45 1 0.000000456 -0.000003036 -0.000002592 46 1 -0.000000303 0.000001585 -0.000000469 47 1 0.000000273 -0.000001789 -0.000002107 48 1 -0.000000499 0.000002870 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006534 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000071 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= 1.05D-11 DEPred=-2.58D-11 R=-4.05D-01 Trust test=-4.05D-01 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00314 0.00406 0.00465 0.00533 0.00738 Eigenvalues --- 0.00848 0.01043 0.01217 0.01509 0.01561 Eigenvalues --- 0.01725 0.01871 0.02018 0.02100 0.02129 Eigenvalues --- 0.02152 0.02168 0.02188 0.02198 0.02210 Eigenvalues --- 0.02214 0.02224 0.02247 0.02256 0.02265 Eigenvalues --- 0.02278 0.02285 0.02314 0.02403 0.02485 Eigenvalues --- 0.02517 0.02726 0.03593 0.03787 0.04076 Eigenvalues --- 0.05102 0.05210 0.05433 0.05571 0.05630 Eigenvalues --- 0.05701 0.06020 0.06450 0.06577 0.07287 Eigenvalues --- 0.08230 0.08437 0.08510 0.09338 0.12386 Eigenvalues --- 0.14667 0.15186 0.15535 0.15916 0.15984 Eigenvalues --- 0.15994 0.16002 0.16008 0.16010 0.16016 Eigenvalues --- 0.16044 0.16113 0.16204 0.16504 0.17016 Eigenvalues --- 0.17866 0.19727 0.21881 0.22184 0.22357 Eigenvalues --- 0.22877 0.23242 0.23282 0.24100 0.24120 Eigenvalues --- 0.24674 0.24880 0.25012 0.25258 0.25356 Eigenvalues --- 0.25849 0.25898 0.26454 0.27283 0.27974 Eigenvalues --- 0.28808 0.29537 0.30182 0.31649 0.31897 Eigenvalues --- 0.32727 0.33253 0.33737 0.34509 0.34525 Eigenvalues --- 0.34598 0.34718 0.34887 0.35033 0.35266 Eigenvalues --- 0.35492 0.35499 0.35582 0.35618 0.35673 Eigenvalues --- 0.35758 0.35804 0.36068 0.36083 0.36588 Eigenvalues --- 0.37180 0.40779 0.41865 0.42369 0.42735 Eigenvalues --- 0.42996 0.43740 0.44339 0.46093 0.46670 Eigenvalues --- 0.46779 0.47053 0.47652 0.47884 0.48043 Eigenvalues --- 0.48575 0.49283 0.50077 0.50779 0.52345 Eigenvalues --- 0.52602 0.53893 0.55715 0.56573 0.61423 Eigenvalues --- 0.64122 0.69594 1.36421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-6.22413514D-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= 3.13903559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002997 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 -0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 -0.00000 0.00000 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0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 -0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 -0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 -0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 -0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 -0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A44 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A45 2.00376 0.00000 0.00000 -0.00000 -0.00000 2.00376 A46 2.07385 0.00000 0.00000 0.00000 0.00000 2.07385 A47 2.20548 -0.00000 0.00000 0.00000 0.00000 2.20548 A48 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 A49 2.11168 0.00000 0.00000 0.00000 0.00000 2.11168 A50 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A51 2.06630 -0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12003 0.00000 0.00000 -0.00000 -0.00000 2.12003 A53 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A54 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21416 -0.00000 0.00000 -0.00000 -0.00000 2.21416 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11087 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09560 A78 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A81 2.09729 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09343 0.00000 0.00000 -0.00000 -0.00000 2.09343 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14100 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13897 0.00000 0.00000 0.00001 0.00001 3.13898 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 -2.84307 0.00000 0.00000 0.00000 0.00000 -2.84307 D6 -0.75733 -0.00000 0.00000 0.00000 0.00000 -0.75733 D7 1.35589 -0.00000 0.00000 -0.00000 -0.00000 1.35589 D8 3.03742 0.00000 0.00000 0.00000 0.00000 3.03742 D9 0.00984 0.00000 0.00000 -0.00000 -0.00000 0.00984 D10 -1.02798 -0.00000 0.00000 -0.00000 -0.00000 -1.02798 D11 1.05834 -0.00000 0.00000 -0.00000 -0.00000 1.05834 D12 3.12150 -0.00000 0.00000 -0.00000 -0.00000 3.12150 D13 1.97330 -0.00000 0.00000 0.00000 0.00000 1.97330 D14 -2.22356 0.00000 0.00000 0.00000 0.00000 -2.22356 D15 -0.16041 -0.00000 0.00000 0.00000 0.00000 -0.16041 D16 -0.01601 -0.00000 0.00000 -0.00000 -0.00000 -0.01601 D17 3.13210 0.00000 0.00000 0.00000 0.00000 3.13210 D18 -3.02900 -0.00000 0.00000 -0.00000 -0.00000 -3.02900 D19 0.11911 -0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13801 -0.00000 0.00000 -0.00001 -0.00001 -3.13802 D22 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D25 3.13551 -0.00000 0.00000 -0.00000 -0.00000 3.13551 D26 0.01437 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13407 -0.00000 0.00000 -0.00000 -0.00000 -3.13407 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 -0.92100 -0.00000 0.00000 -0.00000 -0.00000 -0.92100 D31 1.25065 -0.00000 0.00000 -0.00001 -0.00001 1.25064 D32 -2.98688 -0.00000 0.00000 -0.00001 -0.00001 -2.98688 D33 -2.99180 -0.00000 0.00000 -0.00000 -0.00000 -2.99180 D34 -0.82016 0.00000 0.00000 -0.00000 -0.00000 -0.82016 D35 1.22550 -0.00000 0.00000 -0.00000 -0.00000 1.22550 D36 1.17503 0.00000 0.00000 -0.00000 -0.00000 1.17502 D37 -2.93652 0.00000 0.00000 -0.00000 -0.00000 -2.93652 D38 -0.89086 -0.00000 0.00000 -0.00000 -0.00000 -0.89086 D39 1.23023 0.00000 0.00000 0.00000 0.00000 1.23023 D40 -0.85392 -0.00000 0.00000 0.00000 0.00000 -0.85392 D41 -2.96111 0.00000 0.00000 0.00000 0.00000 -2.96111 D42 -2.99817 -0.00000 0.00000 -0.00000 -0.00000 -2.99817 D43 1.20087 -0.00000 0.00000 -0.00000 -0.00000 1.20087 D44 -0.90632 -0.00000 0.00000 0.00000 0.00000 -0.90632 D45 -0.88798 0.00000 0.00000 0.00000 0.00000 -0.88798 D46 -2.97212 0.00000 0.00000 0.00000 0.00000 -2.97212 D47 1.20387 0.00000 0.00000 0.00000 0.00000 1.20387 D48 -3.07139 0.00000 0.00000 -0.00000 -0.00000 -3.07139 D49 0.06379 0.00000 0.00000 -0.00000 -0.00000 0.06378 D50 1.14894 -0.00000 0.00000 -0.00000 -0.00000 1.14894 D51 -1.99907 -0.00000 0.00000 -0.00000 -0.00000 -1.99907 D52 -0.96975 0.00000 0.00000 -0.00000 -0.00000 -0.96976 D53 2.16542 0.00000 0.00000 -0.00000 -0.00000 2.16542 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98381 -0.00000 0.00000 -0.00000 -0.00000 -0.98381 D56 -3.07152 -0.00000 0.00000 -0.00000 -0.00000 -3.07152 D57 -1.07249 0.00000 0.00000 0.00000 0.00000 -1.07249 D58 3.10833 0.00000 0.00000 0.00000 0.00000 3.10833 D59 1.02062 0.00000 0.00000 0.00000 0.00000 1.02062 D60 -3.12413 -0.00000 0.00000 -0.00000 -0.00000 -3.12413 D61 1.05669 -0.00000 0.00000 -0.00000 -0.00000 1.05669 D62 -1.03101 -0.00000 0.00000 -0.00000 -0.00000 -1.03101 D63 1.93005 -0.00000 0.00000 -0.00001 -0.00001 1.93003 D64 -1.22217 -0.00000 0.00000 -0.00001 -0.00001 -1.22218 D65 -2.17095 -0.00000 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0.00000 0.00000 3.13449 D84 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D85 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 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 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92629 -0.00000 0.00000 -0.00004 -0.00004 -2.92633 D90 0.21693 -0.00000 0.00000 -0.00003 -0.00003 0.21689 D91 0.22998 -0.00000 0.00000 -0.00003 -0.00003 0.22995 D92 -2.90998 -0.00000 0.00000 -0.00003 -0.00003 -2.91002 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 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D97 3.13966 0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13064 0.00000 0.00000 0.00000 0.00000 -3.13064 D102 0.02405 -0.00000 0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 0.00000 0.00000 0.00000 0.00000 0.00933 D104 -3.11916 -0.00000 0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 0.00000 0.00000 -0.00000 -0.00000 3.13281 D106 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D107 -0.00720 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 -0.00000 -0.00000 3.13695 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 3.12347 -0.00000 0.00000 0.00000 0.00000 3.12347 D112 -0.01142 0.00000 0.00000 0.00000 0.00000 -0.01142 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 3.14001 0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 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 0.000030 0.000004 NO Predicted change in Energy=-1.652589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701459 2.596205 2 9 0 -3.549690 -0.999410 1.766641 3 9 0 -6.991882 -0.956864 -1.398849 4 8 0 -0.814832 0.236310 -1.265778 5 7 0 -2.119033 2.019094 0.700567 6 7 0 1.555731 -1.052743 0.249912 7 7 0 -1.848837 2.725698 -0.421733 8 7 0 -3.658611 3.572122 0.623450 9 7 0 8.632990 0.990680 -1.670344 10 6 0 -1.514115 -0.222445 -0.134675 11 6 0 -0.878731 -1.580949 0.288763 12 6 0 -1.367032 0.817483 1.003879 13 6 0 -2.998752 -0.433059 -0.467699 14 6 0 -0.818905 -2.561927 -0.886633 15 6 0 0.489459 -1.408505 0.897811 16 6 0 -3.943045 -0.805896 0.487406 17 6 0 -3.470905 -0.247744 -1.767055 18 6 0 2.658960 -0.984304 1.074906 19 6 0 -5.286151 -0.988190 0.208276 20 6 0 -4.810074 -0.420041 -2.100266 21 6 0 -3.203606 2.529750 1.300449 22 6 0 2.417498 -1.300448 2.383290 23 6 0 -5.695419 -0.787359 -1.100570 24 6 0 3.953995 -0.573951 0.498521 25 6 0 -2.799169 3.644529 -0.422072 26 6 0 5.152190 -0.726486 1.207419 27 6 0 3.990386 -0.016967 -0.785699 28 6 0 6.357595 -0.323705 0.655661 29 6 0 5.190399 0.387314 -1.349017 30 6 0 6.379624 0.236324 -0.627151 31 6 0 7.625804 0.653233 -1.204209 32 1 0 -1.530265 -1.997724 1.061594 33 1 0 -0.312859 1.081540 1.107249 34 1 0 -1.734971 0.429379 1.952514 35 1 0 -0.160217 -2.178910 -1.666828 36 1 0 -1.815033 -2.714684 -1.308642 37 1 0 -0.436382 -3.527159 -0.546771 38 1 0 -1.012599 1.183138 -1.366239 39 1 0 -2.758071 0.032891 -2.532529 40 1 0 -5.983067 -1.274465 0.985470 41 1 0 -5.163987 -0.273752 -3.113420 42 1 0 -3.612925 2.120645 2.212696 43 1 0 3.102401 -1.307257 3.218162 44 1 0 -2.866835 4.390488 -1.200693 45 1 0 5.152725 -1.174145 2.194955 46 1 0 3.064083 0.097109 -1.336007 47 1 0 7.280619 -0.446595 1.210549 48 1 0 5.210040 0.820230 -2.342696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447602 0.000000 3 F 8.755259 4.676626 0.000000 4 O 4.599969 4.266382 6.292640 0.000000 5 N 5.073719 3.506374 6.083464 2.957325 0.000000 6 N 2.560116 5.326221 8.705706 3.094923 4.810735 7 N 5.960694 4.643093 6.400542 2.824647 1.353460 8 N 7.159184 4.713561 5.975961 4.773249 2.188183 9 N 9.348064 12.813704 15.748120 9.486522 11.058248 10 C 3.851088 2.891754 5.669519 1.406714 2.467398 11 C 2.834503 3.107463 6.372451 2.392302 3.829914 12 C 3.663061 2.940562 6.368701 2.407079 1.449611 13 C 5.014763 2.369928 4.133583 2.419605 2.855136 14 C 3.920879 4.115641 6.398769 2.823809 5.019491 15 C 1.745062 4.151740 7.838947 3.014582 4.311794 16 C 5.234198 1.352264 3.588337 3.734375 3.369425 17 C 6.251248 3.613616 3.610499 2.745963 3.613208 18 C 2.534357 6.247084 9.962880 4.363019 5.655948 19 C 6.542503 2.333222 2.343790 4.864660 4.395081 20 C 7.399938 4.108187 2.353817 4.133899 4.586474 21 C 5.942798 3.576602 5.813237 4.189467 1.340495 22 C 1.715573 6.006514 10.146875 5.111290 5.867796 23 C 7.497609 3.587481 1.341089 4.989521 4.889868 24 C 3.981632 7.621970 11.115704 5.148882 6.606540 25 C 7.097839 5.188441 6.301250 4.033037 2.089245 26 C 4.705683 8.724101 12.422730 6.530623 7.788825 27 C 4.968923 8.020747 11.039456 4.835778 6.609049 28 C 6.079666 9.992254 13.521481 7.446426 8.794541 29 C 6.287191 9.381870 12.256316 6.007706 7.764747 30 C 6.759469 10.288273 13.446799 7.222745 8.784548 31 C 8.190512 11.681132 14.707381 8.451152 10.022754 32 H 2.775303 2.360465 6.080003 3.304453 4.075759 33 H 3.334629 3.904129 7.419230 2.568589 2.075250 34 H 3.345915 2.317151 6.386581 3.352810 2.059628 35 H 4.387929 4.966735 6.945276 2.534294 5.202380 36 H 4.787609 3.925374 5.467892 3.116184 5.151504 37 H 3.827562 4.629695 7.092746 3.850180 5.928582 38 H 5.212961 4.584243 6.350787 0.972465 2.488916 39 H 6.458366 4.491678 4.493329 2.328564 3.847893 40 H 6.948921 2.570449 2.608363 5.836198 5.085219 41 H 8.352753 5.191101 2.597613 4.752798 5.392159 42 H 5.822810 3.152413 5.825090 4.845598 2.128041 43 H 2.452463 6.815570 11.105590 6.150857 6.683283 44 H 8.043921 6.190506 6.756438 4.633805 3.130097 45 H 4.439359 8.714701 12.667049 7.041150 8.081364 46 H 4.898130 7.387203 10.111244 3.882048 5.891210 47 H 6.780328 10.858657 14.518045 8.493226 9.731042 48 H 7.108233 9.845334 12.366722 6.148155 8.025836 6 7 8 9 10 6 N 0.000000 7 N 5.130186 0.000000 8 N 6.979848 2.254800 0.000000 9 N 7.612526 10.697570 12.767490 0.000000 10 C 3.203320 2.980938 4.424066 10.334103 0.000000 11 C 2.491409 4.471367 5.864630 10.046105 1.558379 12 C 3.550881 2.430184 3.603346 10.352869 1.548996 13 C 4.652128 3.361869 4.203272 11.780102 1.536037 14 C 3.034513 5.407021 6.926099 10.127860 2.553808 15 C 1.297412 4.929549 6.487558 8.869533 2.546973 16 C 5.509435 4.205283 4.389358 12.885660 2.574316 17 C 5.475697 3.644497 4.510114 12.167471 2.548399 18 C 1.379280 6.026963 7.802342 6.864838 4.411130 19 C 6.842313 5.099510 4.859805 14.184062 3.864225 20 C 6.815213 4.634876 4.968084 13.523717 3.842647 21 C 6.048899 2.199934 1.323593 12.300381 3.533913 22 C 2.314152 6.502278 7.984866 7.766181 4.791641 23 C 7.380611 5.253436 5.111351 14.449546 4.328439 24 C 2.458194 6.738502 8.669331 5.389345 5.515861 25 C 6.440581 1.321886 1.355359 11.802346 4.085027 26 C 3.736011 7.974089 9.820859 4.831785 6.818717 27 C 2.841279 6.461517 8.565887 4.832362 5.546673 28 C 4.873810 8.820723 10.747227 3.509321 7.911934 29 C 4.223878 7.475208 9.609298 3.509806 6.840829 30 C 5.069603 8.599230 10.651653 2.595181 7.922381 31 C 6.470750 9.730170 11.798232 1.159990 9.243854 32 H 3.327941 4.961095 5.978713 10.940100 2.140779 33 H 2.963414 2.720344 4.198942 9.367577 2.164663 34 H 3.990522 3.305011 3.917096 10.997036 2.197729 35 H 2.808314 5.334499 7.110450 9.347021 2.829892 36 H 4.068561 5.512306 6.830498 11.091517 2.771283 37 H 3.275050 6.411621 7.883652 10.194449 3.500352 38 H 3.769275 1.992705 4.082583 9.652301 1.934924 39 H 5.246853 3.540251 4.826731 11.463725 2.713361 40 H 7.577842 5.922279 5.387352 15.027087 4.725781 41 H 7.554697 5.218438 5.569659 13.929747 4.711382 42 H 6.374788 3.227741 2.152807 12.896405 3.924949 43 H 3.356706 7.350396 8.732248 7.730810 5.807801 44 H 7.161852 2.101101 2.150378 12.001052 4.923962 45 H 4.091001 8.430759 10.130959 5.633760 7.125985 46 H 2.472331 5.646429 7.817276 5.650043 4.743965 47 H 5.836487 9.801773 11.668827 3.492021 8.899844 48 H 4.856297 7.559673 9.748020 3.492520 7.153795 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528222 0.000000 14 C 1.532140 3.910868 3.075601 0.000000 15 C 1.507521 2.900488 3.870881 2.495283 0.000000 16 C 3.167046 3.088357 1.393887 3.838212 4.492066 17 C 3.566958 3.638554 1.394847 3.628180 4.912572 18 C 3.672774 4.411359 5.890094 4.293260 2.217667 19 C 4.447829 4.387817 2.448940 4.861250 5.831791 20 C 4.744535 4.798095 2.438510 4.689350 6.168514 21 C 4.829741 2.528403 3.456378 6.032853 5.413936 22 C 3.915464 4.550942 6.181931 4.770538 2.436321 23 C 5.075481 5.073377 2.792502 5.193770 6.529323 24 C 4.940981 5.523115 7.020977 5.352689 3.585935 25 C 5.612396 3.475132 4.082724 6.531260 6.171735 26 C 6.160037 6.702650 8.326462 6.588466 4.722507 27 C 5.225783 5.709713 7.008731 5.442086 4.126388 28 C 7.353890 7.816228 9.424177 7.674012 5.972474 29 C 6.587164 6.980047 8.277193 6.709960 5.511084 30 C 7.538243 7.937801 9.403586 7.727637 6.302779 31 C 8.918949 9.261411 10.705310 9.041639 7.719889 32 H 1.093373 2.820526 2.635027 2.149406 2.110281 33 H 2.842354 1.091646 3.462440 4.184077 2.624481 34 H 2.746386 1.088997 2.863280 4.224671 3.072183 35 H 2.167523 4.191354 3.541636 1.090540 2.755536 36 H 2.171110 4.245547 2.704477 1.092564 3.447494 37 H 2.163683 4.706011 4.018140 1.092475 2.726296 38 H 3.224458 2.424208 2.713719 3.780616 3.754825 39 H 3.754475 3.880303 2.130390 3.633513 4.938755 40 H 5.160772 5.067974 3.424295 5.641887 6.474506 41 H 5.625569 5.706121 3.422494 5.392037 7.024178 42 H 4.987898 2.864176 3.752749 6.272070 5.568965 43 H 4.950324 5.421568 7.181494 5.813793 3.495962 44 H 6.467542 4.458241 4.880705 7.254566 7.021164 45 H 6.338574 6.920439 8.607294 6.861668 4.845984 46 H 4.582744 5.062488 6.147601 4.727579 3.726326 47 H 8.289237 8.741995 10.415477 8.629896 6.866072 48 H 7.054316 7.379529 8.512967 7.064509 6.144268 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630494 6.796655 0.000000 19 C 1.383863 2.783039 7.992237 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512029 4.146747 6.838796 4.231517 4.779840 22 C 6.655484 7.280580 1.367523 8.010892 8.550742 23 C 2.364916 2.384082 8.635226 1.385969 1.384973 24 C 7.900453 7.769710 1.475712 9.253979 9.142553 25 C 4.684217 4.172529 7.311513 5.295706 4.835369 26 C 9.124035 9.134247 2.510025 10.489315 10.501495 27 C 8.073570 7.529090 2.484006 9.380053 8.907224 28 C 10.313292 10.122981 3.780484 11.671268 11.503097 29 C 9.392337 8.694610 3.763632 10.680602 10.061096 30 C 10.434843 9.928073 4.269693 11.759578 11.305318 31 C 11.782567 11.147445 5.704861 13.092286 12.514228 32 H 2.751663 3.850944 4.310081 3.981706 4.821160 33 H 4.138221 4.472346 3.619457 5.461279 5.724320 34 H 2.923703 4.160188 4.698439 4.202707 5.157790 35 H 4.564611 3.834071 4.109982 5.586504 4.990256 36 H 3.376047 3.006302 5.356503 4.162990 3.855169 37 H 4.557573 4.631629 4.321700 5.526003 5.585401 38 H 3.997470 2.872516 4.912977 5.045493 4.186859 39 H 3.350781 1.082977 6.587298 3.865981 2.145394 40 H 2.151584 3.865424 8.647359 1.082440 3.409944 41 H 3.839248 2.163307 8.901992 3.399854 1.083114 42 H 3.413246 4.633342 7.090262 4.059832 5.146833 43 H 7.572760 8.317651 2.212348 8.917905 9.574972 44 H 5.568691 4.711567 8.037485 6.063700 5.265605 45 H 9.261984 9.535342 2.740331 10.627869 10.875429 46 H 7.296581 6.558262 2.673215 8.560904 7.928044 47 H 11.252674 11.158000 4.654811 12.618304 12.535831 48 H 9.717650 8.765315 4.630805 10.952071 10.099491 21 22 23 24 25 21 C 0.000000 22 C 6.887654 0.000000 23 C 4.793458 8.844205 0.000000 24 C 7.842660 2.537908 9.783344 0.000000 25 C 2.091263 7.715989 5.337626 8.015503 0.000000 26 C 8.968337 3.031608 11.090588 1.400527 9.218738 27 C 7.911467 3.763481 9.721495 1.400276 7.722489 28 C 9.998726 4.411699 12.189112 2.421695 10.037665 29 C 9.059196 4.946477 10.951832 2.422007 8.677666 30 C 10.040605 5.207962 12.127602 2.794165 9.793272 31 C 11.272567 6.619174 13.399292 4.229356 10.873806 32 H 4.832716 4.221126 4.846488 5.693970 5.970460 33 H 3.238990 3.841484 6.110581 4.617060 3.884517 34 H 2.644549 4.518946 5.146544 5.956938 4.136226 35 H 6.343377 4.880550 5.735462 4.918473 6.513518 36 H 6.019933 5.791782 4.337658 6.413288 6.495700 37 H 6.910565 4.657052 5.955725 5.393467 7.551915 38 H 3.704740 5.656212 5.087459 5.588537 3.184608 39 H 4.596143 7.261514 3.369174 7.389678 4.183258 40 H 4.721935 8.516106 2.161383 9.973617 6.026183 41 H 5.584349 9.420554 2.144243 9.811923 5.309297 42 H 1.080325 6.935343 4.875551 8.213253 3.150623 43 H 7.626662 1.079884 9.814447 2.942686 8.520565 44 H 3.135518 8.553121 5.900933 8.605621 1.080409 45 H 9.184076 2.744611 11.344263 2.162192 9.659248 46 H 7.221674 4.025470 8.807189 2.146568 6.913551 47 H 10.898885 5.074873 13.184649 3.404355 11.000222 48 H 9.326544 5.884769 11.093072 3.404981 8.707060 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720293 2.453952 2.454156 1.435191 32 H 6.803861 6.149266 8.073751 7.527734 8.391018 33 H 5.757235 4.827824 6.831808 6.066386 6.965046 34 H 7.023118 6.362134 8.230346 7.672199 8.516960 35 H 6.212287 4.762131 7.163631 5.942693 7.048674 36 H 7.669791 6.422930 8.738828 7.661599 8.736434 37 H 6.492541 5.654627 7.606976 6.901258 7.786412 38 H 6.948022 5.177562 7.789635 6.253865 7.489171 39 H 8.782715 6.971052 9.663699 8.043910 9.336451 40 H 11.150941 10.207257 12.381625 11.535063 12.558629 41 H 11.193665 9.449168 12.122513 10.524421 11.819335 42 H 9.270597 8.448082 10.383182 9.653432 10.557767 43 H 2.929508 4.299333 4.257942 5.300041 5.282922 44 H 9.812604 8.162069 10.524247 8.998135 10.152982 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797706 0.000000 33 H 8.279412 3.311499 0.000000 34 H 9.881252 2.593544 1.778255 0.000000 35 H 8.298023 3.058455 4.283613 4.731032 0.000000 36 H 10.024130 2.492618 4.743878 4.530639 1.775885 37 H 9.105314 2.474387 4.898076 4.856640 1.774421 38 H 8.656158 4.034877 2.572567 3.479094 3.481419 39 H 10.486854 4.306811 4.508515 4.617310 3.519992 40 H 13.918049 4.511800 6.141404 4.678095 6.462065 41 H 12.964689 5.797133 6.571477 6.157616 5.546167 42 H 11.837971 4.756413 3.632105 2.540627 6.742260 43 H 6.622844 5.156465 4.671863 5.293198 5.938652 44 H 11.138338 6.907504 4.774781 5.187891 7.120397 45 H 4.583639 6.828261 6.011974 7.076046 6.644567 46 H 4.597385 5.589709 4.282796 5.827152 3.960532 47 H 2.675785 8.947618 7.746404 9.088384 8.163716 48 H 2.675810 8.059886 6.517117 8.175254 6.187996 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979980 4.815646 0.000000 39 H 3.152204 4.691207 2.393736 0.000000 40 H 4.970884 6.179652 6.022947 4.948343 0.000000 41 H 4.520052 6.286699 4.733835 2.493972 4.298048 42 H 6.246010 7.042923 4.522100 5.254203 4.318614 43 H 6.830371 5.623671 6.644699 8.319349 9.355839 44 H 7.183413 8.308059 3.708462 4.557880 6.825093 45 H 7.949723 6.655212 7.500007 9.294446 11.201731 46 H 5.631403 5.100143 4.218971 5.944179 9.440412 47 H 9.706773 8.492947 8.835912 10.724543 13.291403 48 H 7.931994 7.348960 6.309232 8.009165 11.863814 41 42 43 44 45 41 H 0.000000 42 H 6.042056 0.000000 43 H 10.463758 7.606384 0.000000 44 H 5.539907 4.166540 9.360682 0.000000 45 H 11.637186 9.364431 2.295321 10.334840 0.000000 46 H 8.426023 7.827542 4.765938 7.323060 4.294904 47 H 13.175538 11.236740 4.714738 11.497056 2.454856 48 H 10.459983 10.014359 6.315971 8.904316 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833754 0.0627198 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9424453528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9003280600 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.33D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2803 2605. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3447 3026. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000524 -0.000003374 -0.000002261 2 9 0.000000377 -0.000002268 -0.000000380 3 9 -0.000000333 0.000001987 0.000000448 4 8 -0.000000302 0.000001583 0.000000575 5 7 0.000000212 -0.000000899 0.000003203 6 7 0.000000141 -0.000000324 -0.000001647 7 7 -0.000000094 0.000000484 0.000004142 8 7 0.000000198 -0.000000825 0.000005596 9 7 -0.000000242 0.000001939 -0.000000602 10 6 -0.000000010 0.000000165 0.000000214 11 6 0.000000009 -0.000000264 -0.000001803 12 6 0.000000320 -0.000001315 0.000001583 13 6 -0.000000099 0.000000621 0.000000233 14 6 -0.000000255 0.000001198 -0.000003093 15 6 0.000000048 -0.000001381 -0.000001775 16 6 0.000000097 -0.000000557 -0.000000038 17 6 -0.000000408 0.000002388 0.000000594 18 6 0.000000248 -0.000001466 -0.000001736 19 6 0.000000036 -0.000000169 0.000000040 20 6 -0.000000468 0.000002865 0.000000656 21 6 0.000000390 -0.000001619 0.000004155 22 6 0.000000534 -0.000003293 -0.000002246 23 6 -0.000000268 0.000001582 0.000000372 24 6 0.000000079 -0.000000808 -0.000001542 25 6 0.000000095 0.000000708 0.000005594 26 6 0.000000217 -0.000001717 -0.000002031 27 6 -0.000000139 0.000000860 -0.000000813 28 6 0.000000157 -0.000001091 -0.000001759 29 6 -0.000000334 0.000001604 -0.000000560 30 6 -0.000000169 0.000000590 -0.000000997 31 6 -0.000000321 0.000001328 -0.000000729 32 1 0.000000206 -0.000001379 -0.000002159 33 1 0.000000318 -0.000001497 0.000001636 34 1 0.000000457 -0.000002552 0.000001086 35 1 -0.000000430 0.000002160 -0.000002714 36 1 -0.000000380 0.000001743 -0.000003041 37 1 -0.000000217 0.000000700 -0.000004401 38 1 -0.000000270 0.000001812 0.000001873 39 1 -0.000000538 0.000003380 0.000000782 40 1 0.000000200 -0.000001166 -0.000000188 41 1 -0.000000705 0.000004197 0.000000938 42 1 0.000000573 -0.000002841 0.000003722 43 1 0.000000708 -0.000004363 -0.000002299 44 1 -0.000000153 0.000001619 0.000006539 45 1 0.000000487 -0.000003074 -0.000002595 46 1 -0.000000276 0.000001658 -0.000000444 47 1 0.000000279 -0.000001840 -0.000002138 48 1 -0.000000497 0.000002912 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006539 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000035 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= -1.14D-11 DEPred=-1.65D-11 R= 6.88D-01 Trust test= 6.88D-01 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00314 0.00406 0.00465 0.00533 0.00738 Eigenvalues --- 0.00848 0.01043 0.01217 0.01509 0.01561 Eigenvalues --- 0.01725 0.01871 0.02018 0.02100 0.02129 Eigenvalues --- 0.02152 0.02168 0.02188 0.02198 0.02210 Eigenvalues --- 0.02214 0.02224 0.02247 0.02256 0.02265 Eigenvalues --- 0.02278 0.02285 0.02314 0.02403 0.02485 Eigenvalues --- 0.02517 0.02726 0.03593 0.03787 0.04076 Eigenvalues --- 0.05102 0.05210 0.05433 0.05571 0.05630 Eigenvalues --- 0.05701 0.06020 0.06450 0.06577 0.07287 Eigenvalues --- 0.08230 0.08437 0.08510 0.09338 0.12386 Eigenvalues --- 0.14667 0.15186 0.15535 0.15916 0.15984 Eigenvalues --- 0.15994 0.16002 0.16008 0.16010 0.16016 Eigenvalues --- 0.16044 0.16113 0.16204 0.16504 0.17016 Eigenvalues --- 0.17866 0.19727 0.21881 0.22184 0.22357 Eigenvalues --- 0.22877 0.23242 0.23282 0.24100 0.24120 Eigenvalues --- 0.24674 0.24880 0.25012 0.25258 0.25356 Eigenvalues --- 0.25849 0.25898 0.26454 0.27283 0.27974 Eigenvalues --- 0.28808 0.29537 0.30182 0.31649 0.31897 Eigenvalues --- 0.32727 0.33253 0.33737 0.34509 0.34525 Eigenvalues --- 0.34598 0.34718 0.34887 0.35033 0.35266 Eigenvalues --- 0.35492 0.35499 0.35582 0.35618 0.35673 Eigenvalues --- 0.35758 0.35804 0.36068 0.36083 0.36588 Eigenvalues --- 0.37180 0.40779 0.41865 0.42369 0.42735 Eigenvalues --- 0.42996 0.43740 0.44339 0.46093 0.46670 Eigenvalues --- 0.46779 0.47053 0.47652 0.47884 0.48043 Eigenvalues --- 0.48575 0.49283 0.50077 0.50779 0.52345 Eigenvalues --- 0.52602 0.53893 0.55715 0.56573 0.61423 Eigenvalues --- 0.64122 0.69594 1.36421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-1.63418701D-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= 3.13903558D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000811 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 -0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 -0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 -0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 -0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A14 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96070 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 0.00000 0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A22 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A23 1.87802 0.00000 0.00000 -0.00000 -0.00000 1.87802 A24 1.90042 0.00000 0.00000 0.00000 0.00000 1.90042 A25 1.94867 0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90709 -0.00000 0.00000 -0.00000 -0.00000 1.90709 A27 2.14468 0.00000 0.00000 0.00000 0.00000 2.14468 A28 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A29 2.03143 0.00000 0.00000 0.00000 0.00000 2.03143 A30 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91847 -0.00000 0.00000 -0.00000 -0.00000 1.91847 A33 1.90018 -0.00000 0.00000 0.00000 0.00000 1.90018 A34 1.89799 0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A38 2.18401 -0.00000 0.00000 -0.00000 -0.00000 2.18401 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 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2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25126 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08399 -0.00000 0.00000 -0.00000 -0.00000 2.08399 A62 2.13095 0.00000 0.00000 0.00000 0.00000 2.13095 A63 2.12093 0.00000 0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00264 -0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12366 0.00000 0.00000 0.00000 0.00000 2.12366 A68 2.15687 0.00000 0.00000 0.00000 0.00000 2.15687 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10749 0.00000 0.00000 0.00000 0.00000 2.10749 A73 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A74 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A75 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A76 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A77 2.09560 -0.00000 0.00000 -0.00000 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-0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 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=-2.171862D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763097 -1.701458 2.596207 2 9 0 -3.549690 -0.999408 1.766643 3 9 0 -6.991881 -0.956871 -1.398850 4 8 0 -0.814833 0.236310 -1.265778 5 7 0 -2.119035 2.019096 0.700565 6 7 0 1.555731 -1.052739 0.249914 7 7 0 -1.848838 2.725699 -0.421737 8 7 0 -3.658614 3.572123 0.623443 9 7 0 8.632992 0.990675 -1.670346 10 6 0 -1.514115 -0.222443 -0.134674 11 6 0 -0.878731 -1.580946 0.288765 12 6 0 -1.367032 0.817486 1.003879 13 6 0 -2.998752 -0.433059 -0.467697 14 6 0 -0.818905 -2.561925 -0.886630 15 6 0 0.489459 -1.408502 0.897813 16 6 0 -3.943044 -0.805896 0.487407 17 6 0 -3.470905 -0.247747 -1.767055 18 6 0 2.658960 -0.984302 1.074908 19 6 0 -5.286150 -0.988192 0.208277 20 6 0 -4.810072 -0.420046 -2.100265 21 6 0 -3.203609 2.529752 1.300445 22 6 0 2.417500 -1.300449 2.383291 23 6 0 -5.695418 -0.787364 -1.100570 24 6 0 3.953995 -0.573949 0.498522 25 6 0 -2.799172 3.644529 -0.422078 26 6 0 5.152192 -0.726499 1.207414 27 6 0 3.990385 -0.016952 -0.785692 28 6 0 6.357597 -0.323720 0.655655 29 6 0 5.190398 0.387328 -1.349011 30 6 0 6.379625 0.236323 -0.627151 31 6 0 7.625805 0.653229 -1.204210 32 1 0 -1.530265 -1.997720 1.061596 33 1 0 -0.312860 1.081544 1.107250 34 1 0 -1.734973 0.429383 1.952515 35 1 0 -0.160216 -2.178908 -1.666825 36 1 0 -1.815032 -2.714682 -1.308640 37 1 0 -0.436382 -3.527156 -0.546768 38 1 0 -1.012600 1.183138 -1.366240 39 1 0 -2.758069 0.032888 -2.532528 40 1 0 -5.983066 -1.274467 0.985471 41 1 0 -5.163985 -0.273759 -3.113420 42 1 0 -3.612928 2.120648 2.212692 43 1 0 3.102403 -1.307259 3.218163 44 1 0 -2.866838 4.390487 -1.200700 45 1 0 5.152728 -1.174169 2.194945 46 1 0 3.064080 0.097135 -1.335995 47 1 0 7.280623 -0.446622 1.210537 48 1 0 5.210037 0.820254 -2.342685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447604 0.000000 3 F 8.755259 4.676626 0.000000 4 O 4.599971 4.266382 6.292639 0.000000 5 N 5.073723 3.506375 6.083465 2.957325 0.000000 6 N 2.560116 5.326221 8.705704 3.094922 4.810734 7 N 5.960697 4.643094 6.400543 2.824646 1.353460 8 N 7.159188 4.713561 5.975961 4.773247 2.188183 9 N 9.348064 12.813705 15.748120 9.486523 11.058252 10 C 3.851089 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107463 6.372449 2.392301 3.829913 12 C 3.663064 2.940562 6.368702 2.407079 1.449611 13 C 5.014763 2.369928 4.133582 2.419605 2.855136 14 C 3.920878 4.115641 6.398765 2.823808 5.019490 15 C 1.745062 4.151740 7.838946 3.014583 4.311795 16 C 5.234198 1.352264 3.588337 3.734375 3.369426 17 C 6.251248 3.613616 3.610499 2.745962 3.613208 18 C 2.534357 6.247084 9.962879 4.363020 5.655950 19 C 6.542503 2.333222 2.343790 4.864660 4.395082 20 C 7.399938 4.108187 2.353817 4.133898 4.586474 21 C 5.942802 3.576602 5.813238 4.189466 1.340495 22 C 1.715573 6.006516 10.146875 5.111292 5.867801 23 C 7.497608 3.587481 1.341089 4.989520 4.889869 24 C 3.981632 7.621971 11.115703 5.148883 6.606542 25 C 7.097843 5.188441 6.301252 4.033036 2.089245 26 C 4.705683 8.724103 12.422729 6.530625 7.788834 27 C 4.968922 8.020745 11.039455 4.835777 6.609044 28 C 6.079666 9.992256 13.521480 7.446428 8.794549 29 C 6.287190 9.381869 12.256315 6.007706 7.764743 30 C 6.759469 10.288273 13.446798 7.222746 8.784550 31 C 8.190512 11.681133 14.707381 8.451153 10.022757 32 H 2.775303 2.360465 6.080001 3.304452 4.075759 33 H 3.334632 3.904129 7.419231 2.568590 2.075250 34 H 3.345919 2.317151 6.386581 3.352811 2.059628 35 H 4.387928 4.966735 6.945274 2.534294 5.202379 36 H 4.787609 3.925374 5.467888 3.116182 5.151502 37 H 3.827560 4.629694 7.092740 3.850179 5.928581 38 H 5.212963 4.584243 6.350787 0.972465 2.488916 39 H 6.458366 4.491678 4.493329 2.328563 3.847892 40 H 6.948921 2.570449 2.608363 5.836197 5.085221 41 H 8.352752 5.191101 2.597613 4.752797 5.392160 42 H 5.822815 3.152413 5.825090 4.845597 2.128041 43 H 2.452464 6.815572 11.105591 6.150859 6.683289 44 H 8.043924 6.190506 6.756440 4.633804 3.130097 45 H 4.439359 8.714704 12.667048 7.041153 8.081377 46 H 4.898129 7.387199 10.111242 3.882044 5.891196 47 H 6.780328 10.858661 14.518045 8.493229 9.731054 48 H 7.108232 9.845332 12.366721 6.148153 8.025826 6 7 8 9 10 6 N 0.000000 7 N 5.130185 0.000000 8 N 6.979847 2.254800 0.000000 9 N 7.612526 10.697574 12.767495 0.000000 10 C 3.203319 2.980937 4.424064 10.334104 0.000000 11 C 2.491409 4.471365 5.864629 10.046105 1.558378 12 C 3.550880 2.430184 3.603346 10.352872 1.548996 13 C 4.652127 3.361869 4.203270 11.780103 1.536037 14 C 3.034514 5.407019 6.926096 10.127859 2.553807 15 C 1.297412 4.929550 6.487558 8.869533 2.546973 16 C 5.509434 4.205283 4.389357 12.885660 2.574316 17 C 5.475696 3.644497 4.510113 12.167471 2.548398 18 C 1.379280 6.026964 7.802344 6.864838 4.411131 19 C 6.842312 5.099511 4.859805 14.184063 3.864225 20 C 6.815211 4.634876 4.968083 13.523717 3.842647 21 C 6.048899 2.199934 1.323593 12.300385 3.533912 22 C 2.314152 6.502283 7.984872 7.766181 4.791642 23 C 7.380609 5.253436 5.111351 14.449546 4.328439 24 C 2.458194 6.738504 8.669334 5.389345 5.515861 25 C 6.440580 1.321886 1.355359 11.802350 4.085027 26 C 3.736010 7.974097 9.820870 4.831786 6.818718 27 C 2.841280 6.461511 8.565880 4.832362 5.546671 28 C 4.873809 8.820732 10.747238 3.509321 7.911936 29 C 4.223879 7.475203 9.609293 3.509806 6.840827 30 C 5.069603 8.599232 10.651657 2.595181 7.922381 31 C 6.470750 9.730173 11.798236 1.159990 9.243855 32 H 3.327940 4.961094 5.978712 10.940100 2.140779 33 H 2.963413 2.720345 4.198943 9.367580 2.164664 34 H 3.990522 3.305011 3.917096 10.997038 2.197729 35 H 2.808313 5.334497 7.110448 9.347019 2.829892 36 H 4.068561 5.512303 6.830494 11.091514 2.771282 37 H 3.275051 6.411619 7.883650 10.194448 3.500351 38 H 3.769275 1.992705 4.082582 9.652304 1.934924 39 H 5.246851 3.540250 4.826729 11.463725 2.713360 40 H 7.577841 5.922280 5.387353 15.027088 4.725781 41 H 7.554695 5.218439 5.569658 13.929746 4.711382 42 H 6.374788 3.227741 2.152807 12.896409 3.924948 43 H 3.356706 7.350402 8.732256 7.730810 5.807803 44 H 7.161850 2.101101 2.150378 12.001057 4.923961 45 H 4.090999 8.430773 10.130975 5.633760 7.125988 46 H 2.472334 5.646413 7.817260 5.650043 4.743961 47 H 5.836486 9.801786 11.668844 3.492021 8.899847 48 H 4.856298 7.559662 9.748009 3.492520 7.153793 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532140 3.910868 3.075599 0.000000 15 C 1.507521 2.900488 3.870881 2.495283 0.000000 16 C 3.167045 3.088358 1.393887 3.838211 4.492065 17 C 3.566956 3.638554 1.394847 3.628177 4.912571 18 C 3.672774 4.411361 5.890094 4.293259 2.217667 19 C 4.447828 4.387817 2.448940 4.861248 5.831790 20 C 4.744534 4.798096 2.438510 4.689347 6.168513 21 C 4.829741 2.528403 3.456377 6.032851 5.413937 22 C 3.915464 4.550946 6.181931 4.770536 2.436321 23 C 5.075479 5.073378 2.792502 5.193767 6.529322 24 C 4.940980 5.523117 7.020977 5.352688 3.585935 25 C 5.612395 3.475132 4.082724 6.531258 6.171736 26 C 6.160035 6.702657 8.326463 6.588460 4.722506 27 C 5.225784 5.709708 7.008729 5.442089 4.126388 28 C 7.353888 7.816234 9.424178 7.674007 5.972474 29 C 6.587164 6.980044 8.277192 6.709963 5.511084 30 C 7.538243 7.937803 9.403587 7.727635 6.302779 31 C 8.918949 9.261413 10.705311 9.041637 7.719888 32 H 1.093373 2.820525 2.635025 2.149406 2.110281 33 H 2.842354 1.091646 3.462440 4.184077 2.624482 34 H 2.746386 1.088997 2.863279 4.224671 3.072184 35 H 2.167523 4.191354 3.541636 1.090540 2.755535 36 H 2.171110 4.245546 2.704474 1.092564 3.447494 37 H 2.163683 4.706010 4.018138 1.092475 2.726296 38 H 3.224457 2.424209 2.713719 3.780614 3.754826 39 H 3.754473 3.880303 2.130390 3.633510 4.938753 40 H 5.160771 5.067975 3.424295 5.641885 6.474506 41 H 5.625567 5.706121 3.422494 5.392033 7.024177 42 H 4.987898 2.864176 3.752748 6.272069 5.568966 43 H 4.950324 5.421573 7.181496 5.813791 3.495962 44 H 6.467540 4.458241 4.880705 7.254564 7.021164 45 H 6.338572 6.920449 8.607295 6.861659 4.845982 46 H 4.582746 5.062477 6.147599 4.727589 3.726327 47 H 8.289235 8.742004 10.415479 8.629888 6.866071 48 H 7.054317 7.379522 8.512966 7.064515 6.144269 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630494 6.796654 0.000000 19 C 1.383863 2.783039 7.992236 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512029 4.146746 6.838799 4.231518 4.779840 22 C 6.655485 7.280581 1.367523 8.010893 8.550742 23 C 2.364916 2.384082 8.635225 1.385969 1.384973 24 C 7.900453 7.769709 1.475712 9.253979 9.142552 25 C 4.684217 4.172529 7.311515 5.295707 4.835370 26 C 9.124037 9.134247 2.510025 10.489316 10.501494 27 C 8.073569 7.529089 2.484006 9.380052 8.907223 28 C 10.313293 10.122981 3.780483 11.671269 11.503096 29 C 9.392336 8.694610 3.763632 10.680601 10.061095 30 C 10.434844 9.928073 4.269692 11.759578 11.305318 31 C 11.782567 11.147445 5.704860 13.092287 12.514227 32 H 2.751662 3.850942 4.310081 3.981705 4.821158 33 H 4.138221 4.472347 3.619459 5.461279 5.724321 34 H 2.923702 4.160188 4.698441 4.202707 5.157790 35 H 4.564611 3.834070 4.109980 5.586503 4.990254 36 H 3.376046 3.006298 5.356502 4.162987 3.855164 37 H 4.557571 4.631625 4.321699 5.526000 5.585396 38 H 3.997471 2.872515 4.912979 5.045494 4.186859 39 H 3.350781 1.082977 6.587297 3.865981 2.145394 40 H 2.151584 3.865424 8.647359 1.082440 3.409944 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413246 4.633341 7.090265 4.059832 5.146832 43 H 7.572762 8.317652 2.212348 8.917906 9.574972 44 H 5.568691 4.711567 8.037486 6.063701 5.265606 45 H 9.261986 9.535342 2.740330 10.627870 10.875428 46 H 7.296578 6.558260 2.673215 8.560902 7.928042 47 H 11.252676 11.158000 4.654811 12.618305 12.535830 48 H 9.717648 8.765314 4.630805 10.952070 10.099490 21 22 23 24 25 21 C 0.000000 22 C 6.887660 0.000000 23 C 4.793458 8.844205 0.000000 24 C 7.842662 2.537908 9.783343 0.000000 25 C 2.091263 7.715994 5.337627 8.015505 0.000000 26 C 8.968347 3.031608 11.090588 1.400527 9.218748 27 C 7.911461 3.763480 9.721494 1.400276 7.722482 28 C 9.998736 4.411700 12.189112 2.421695 10.037675 29 C 9.059191 4.946477 10.951831 2.422007 8.677660 30 C 10.040609 5.207962 12.127601 2.794165 9.793275 31 C 11.272571 6.619174 13.399292 4.229356 10.873810 32 H 4.832716 4.221126 4.846486 5.693969 5.970460 33 H 3.238991 3.841488 6.110582 4.617062 3.884518 34 H 2.644549 4.518951 5.146544 5.956940 4.136226 35 H 6.343376 4.880548 5.735460 4.918471 6.513517 36 H 6.019930 5.791781 4.337654 6.413286 6.495697 37 H 6.910563 4.657050 5.955721 5.393466 7.551913 38 H 3.704740 5.656216 5.087459 5.588539 3.184607 39 H 4.596142 7.261514 3.369174 7.389677 4.183257 40 H 4.721936 8.516107 2.161383 9.973617 6.026184 41 H 5.584349 9.420554 2.144243 9.811922 5.309298 42 H 1.080325 6.935349 4.875551 8.213256 3.150623 43 H 7.626670 1.079884 9.814448 2.942686 8.520572 44 H 3.135518 8.553126 5.900934 8.605623 1.080409 45 H 9.184092 2.744612 11.344263 2.162192 9.659263 46 H 7.221660 4.025468 8.807188 2.146568 6.913535 47 H 10.898900 5.074874 13.184649 3.404355 11.000237 48 H 9.326534 5.884768 11.093071 3.404982 8.707048 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803859 6.149267 8.073749 7.527734 8.391017 33 H 5.757243 4.827819 6.831816 6.066383 6.965049 34 H 7.023125 6.362131 8.230352 7.672196 8.516962 35 H 6.212280 4.762135 7.163625 5.942696 7.048672 36 H 7.669785 6.422934 8.738822 7.661601 8.736432 37 H 6.492534 5.654633 7.606969 6.901263 7.786410 38 H 6.948027 5.177559 7.789640 6.253862 7.489173 39 H 8.782715 6.971051 9.663698 8.043909 9.336450 40 H 11.150942 10.207256 12.381626 11.535062 12.558629 41 H 11.193663 9.449167 12.122512 10.524420 11.819334 42 H 9.270608 8.448077 10.383192 9.653428 10.557770 43 H 2.929510 4.299332 4.257943 5.300039 5.282922 44 H 9.812614 8.162061 10.524257 8.998128 10.152985 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279415 3.311499 0.000000 34 H 9.881254 2.593544 1.778255 0.000000 35 H 8.298020 3.058455 4.283613 4.731032 0.000000 36 H 10.024128 2.492618 4.743877 4.530638 1.775885 37 H 9.105313 2.474386 4.898076 4.856640 1.774421 38 H 8.656160 4.034877 2.572569 3.479095 3.481418 39 H 10.486854 4.306809 4.508515 4.617309 3.519990 40 H 13.918049 4.511799 6.141405 4.678095 6.462064 41 H 12.964688 5.797131 6.571478 6.157616 5.546165 42 H 11.837975 4.756413 3.632105 2.540627 6.742259 43 H 6.622843 5.156465 4.671869 5.293203 5.938650 44 H 11.138342 6.907503 4.774781 5.187892 7.120395 45 H 4.583639 6.828258 6.011986 7.076057 6.644557 46 H 4.597385 5.589710 4.282783 5.827143 3.960543 47 H 2.675785 8.947616 7.746415 9.088393 8.163707 48 H 2.675810 8.059887 6.517110 8.175248 6.188003 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979977 4.815645 0.000000 39 H 3.152200 4.691204 2.393734 0.000000 40 H 4.970882 6.179649 6.022948 4.948343 0.000000 41 H 4.520047 6.286695 4.733834 2.493973 4.298048 42 H 6.246008 7.042922 4.522100 5.254202 4.318615 43 H 6.830369 5.623668 6.644704 8.319350 9.355840 44 H 7.183409 8.308057 3.708461 4.557879 6.825095 45 H 7.949715 6.655200 7.500014 9.294445 11.201732 46 H 5.631411 5.100157 4.218962 5.944177 9.440410 47 H 9.706765 8.492938 8.835919 10.724543 13.291405 48 H 7.932000 7.348969 6.309227 8.009164 11.863812 41 42 43 44 45 41 H 0.000000 42 H 6.042055 0.000000 43 H 10.463759 7.606392 0.000000 44 H 5.539907 4.166540 9.360689 0.000000 45 H 11.637184 9.364447 2.295326 10.334855 0.000000 46 H 8.426023 7.827530 4.765936 7.323043 4.294904 47 H 13.175537 11.236755 4.714740 11.497071 2.454857 48 H 10.459983 10.014350 6.315969 8.904302 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833754 0.0627198 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9424369652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9003196682 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 5.11D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2313 1775. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2444 948. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 A.U. after 3 cycles NFock= 3 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 0.000000599 -0.000003504 -0.000002326 2 9 0.000000392 -0.000002263 -0.000000366 3 9 -0.000000322 0.000002006 0.000000460 4 8 -0.000000249 0.000001685 0.000000641 5 7 0.000000209 -0.000000940 0.000003273 6 7 -0.000000029 -0.000000478 -0.000001666 7 7 0.000000160 0.000000696 0.000004021 8 7 0.000000392 -0.000000794 0.000005703 9 7 -0.000000382 0.000001910 -0.000000533 10 6 0.000000015 0.000000184 0.000000130 11 6 0.000000058 -0.000000440 -0.000001742 12 6 0.000000284 -0.000001387 0.000001465 13 6 -0.000000102 0.000000703 0.000000240 14 6 -0.000000260 0.000001128 -0.000003056 15 6 0.000000181 -0.000001131 -0.000001844 16 6 0.000000060 -0.000000571 -0.000000027 17 6 -0.000000437 0.000002395 0.000000530 18 6 0.000000229 -0.000001560 -0.000001758 19 6 0.000000003 -0.000000164 -0.000000001 20 6 -0.000000487 0.000002859 0.000000685 21 6 0.000000212 -0.000001486 0.000004155 22 6 0.000000493 -0.000003182 -0.000002070 23 6 -0.000000259 0.000001561 0.000000380 24 6 0.000000145 -0.000000799 -0.000001527 25 6 -0.000000164 0.000000497 0.000005590 26 6 0.000000284 -0.000001761 -0.000001996 27 6 -0.000000192 0.000000885 -0.000000833 28 6 0.000000132 -0.000001061 -0.000001715 29 6 -0.000000279 0.000001578 -0.000000590 30 6 -0.000000159 0.000000605 -0.000001012 31 6 -0.000000162 0.000001364 -0.000000803 32 1 0.000000178 -0.000001402 -0.000002159 33 1 0.000000282 -0.000001449 0.000001597 34 1 0.000000452 -0.000002553 0.000001072 35 1 -0.000000437 0.000002162 -0.000002702 36 1 -0.000000354 0.000001734 -0.000003033 37 1 -0.000000217 0.000000697 -0.000004424 38 1 -0.000000281 0.000001785 0.000001937 39 1 -0.000000588 0.000003365 0.000000796 40 1 0.000000203 -0.000001163 -0.000000195 41 1 -0.000000709 0.000004208 0.000000937 42 1 0.000000579 -0.000002853 0.000003717 43 1 0.000000699 -0.000004334 -0.000002315 44 1 -0.000000122 0.000001606 0.000006557 45 1 0.000000470 -0.000003022 -0.000002597 46 1 -0.000000302 0.000001604 -0.000000473 47 1 0.000000274 -0.000001787 -0.000002115 48 1 -0.000000495 0.000002867 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006557 RMS 0.000001800 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 0.000000055 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= 2.46D-11 DEPred=-2.17D-12 R=-1.13D+01 Trust test=-1.13D+01 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00314 0.00406 0.00465 0.00533 0.00738 Eigenvalues --- 0.00848 0.01043 0.01217 0.01509 0.01561 Eigenvalues --- 0.01725 0.01871 0.02018 0.02100 0.02129 Eigenvalues --- 0.02152 0.02168 0.02188 0.02198 0.02210 Eigenvalues --- 0.02214 0.02224 0.02247 0.02256 0.02265 Eigenvalues --- 0.02278 0.02285 0.02314 0.02403 0.02485 Eigenvalues --- 0.02517 0.02726 0.03593 0.03787 0.04076 Eigenvalues --- 0.05102 0.05210 0.05433 0.05571 0.05630 Eigenvalues --- 0.05701 0.06020 0.06450 0.06577 0.07287 Eigenvalues --- 0.08230 0.08437 0.08510 0.09338 0.12386 Eigenvalues --- 0.14667 0.15186 0.15535 0.15916 0.15984 Eigenvalues --- 0.15994 0.16002 0.16008 0.16010 0.16016 Eigenvalues --- 0.16044 0.16113 0.16204 0.16504 0.17016 Eigenvalues --- 0.17866 0.19727 0.21881 0.22184 0.22357 Eigenvalues --- 0.22877 0.23242 0.23282 0.24100 0.24120 Eigenvalues --- 0.24674 0.24880 0.25012 0.25258 0.25356 Eigenvalues --- 0.25849 0.25898 0.26454 0.27283 0.27974 Eigenvalues --- 0.28808 0.29537 0.30182 0.31649 0.31897 Eigenvalues --- 0.32727 0.33253 0.33737 0.34509 0.34525 Eigenvalues --- 0.34598 0.34718 0.34887 0.35033 0.35266 Eigenvalues --- 0.35492 0.35499 0.35582 0.35618 0.35673 Eigenvalues --- 0.35758 0.35804 0.36068 0.36083 0.36588 Eigenvalues --- 0.37180 0.40779 0.41865 0.42369 0.42735 Eigenvalues --- 0.42996 0.43740 0.44339 0.46093 0.46670 Eigenvalues --- 0.46779 0.47053 0.47652 0.47884 0.48043 Eigenvalues --- 0.48575 0.49283 0.50077 0.50779 0.52345 Eigenvalues --- 0.52602 0.53893 0.55715 0.56573 0.61423 Eigenvalues --- 0.64122 0.69594 1.36421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-7.26296484D-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= 3.13903559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003937 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 3.29769 -0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 0.00000 0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84880 -0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 -0.00000 0.00000 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D102 0.02405 -0.00000 0.00000 -0.00000 -0.00000 0.02405 D103 0.00933 0.00000 0.00000 0.00000 0.00000 0.00933 D104 -3.11917 -0.00000 0.00000 -0.00000 -0.00000 -3.11917 D105 3.13281 0.00000 0.00000 -0.00000 -0.00000 3.13281 D106 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13695 -0.00000 0.00000 0.00000 0.00000 3.13695 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 3.12347 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01142 0.00000 0.00000 0.00000 0.00000 -0.01142 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 3.14001 0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13379 0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.702890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763094 -1.701440 2.596206 2 9 0 -3.549694 -0.999431 1.766631 3 9 0 -6.991879 -0.956855 -1.398867 4 8 0 -0.814830 0.236322 -1.265767 5 7 0 -2.119042 2.019088 0.700586 6 7 0 1.555735 -1.052748 0.249908 7 7 0 -1.848843 2.725703 -0.421707 8 7 0 -3.658621 3.572116 0.623477 9 7 0 8.632996 0.990657 -1.670359 10 6 0 -1.514115 -0.222443 -0.134671 11 6 0 -0.878729 -1.580949 0.288759 12 6 0 -1.367039 0.817477 1.003891 13 6 0 -2.998751 -0.433057 -0.467701 14 6 0 -0.818901 -2.561920 -0.886641 15 6 0 0.489460 -1.408503 0.897808 16 6 0 -3.943046 -0.805905 0.487397 17 6 0 -3.470901 -0.247730 -1.767058 18 6 0 2.658961 -0.984300 1.074904 19 6 0 -5.286151 -0.988197 0.208261 20 6 0 -4.810069 -0.420024 -2.100273 21 6 0 -3.203618 2.529738 1.300469 22 6 0 2.417496 -1.300429 2.383291 23 6 0 -5.695416 -0.787353 -1.100583 24 6 0 3.953998 -0.573952 0.498517 25 6 0 -2.799177 3.644532 -0.422042 26 6 0 5.152187 -0.726437 1.207437 27 6 0 3.990397 -0.017025 -0.785727 28 6 0 6.357592 -0.323662 0.655676 29 6 0 5.190410 0.387250 -1.349048 30 6 0 6.379629 0.236310 -0.627161 31 6 0 7.625810 0.653214 -1.204221 32 1 0 -1.530262 -1.997729 1.061588 33 1 0 -0.312867 1.081536 1.107266 34 1 0 -1.734981 0.429365 1.952523 35 1 0 -0.160215 -2.178897 -1.666835 36 1 0 -1.815028 -2.714678 -1.308651 37 1 0 -0.436375 -3.527152 -0.546786 38 1 0 -1.012598 1.183151 -1.366222 39 1 0 -2.758065 0.032914 -2.532527 40 1 0 -5.983069 -1.274480 0.985451 41 1 0 -5.163980 -0.273725 -3.113426 42 1 0 -3.612939 2.120625 2.212711 43 1 0 3.102396 -1.307230 3.218166 44 1 0 -2.866841 4.390498 -1.200656 45 1 0 5.152716 -1.174051 2.194993 46 1 0 3.064099 0.097013 -1.336051 47 1 0 7.280611 -0.446512 1.210581 48 1 0 5.210057 0.820121 -2.342746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447601 0.000000 3 F 8.755262 4.676626 0.000000 4 O 4.599957 4.266381 6.292640 0.000000 5 N 5.073698 3.506377 6.083460 2.957325 0.000000 6 N 2.560116 5.326227 8.705708 3.094923 4.810746 7 N 5.960672 4.643096 6.400539 2.824648 1.353460 8 N 7.159163 4.713566 5.975956 4.773250 2.188183 9 N 9.348065 12.813715 15.748118 9.486523 11.058272 10 C 3.851078 2.891754 5.669519 1.406714 2.467398 11 C 2.834504 3.107462 6.372454 2.392302 3.829914 12 C 3.663042 2.940563 6.368699 2.407078 1.449611 13 C 5.014758 2.369928 4.133583 2.419605 2.855136 14 C 3.920888 4.115636 6.398771 2.823812 5.019492 15 C 1.745063 4.151742 7.838950 3.014578 4.311793 16 C 5.234196 1.352264 3.588337 3.734375 3.369425 17 C 6.251245 3.613616 3.610499 2.745963 3.613206 18 C 2.534357 6.247089 9.962882 4.363013 5.655950 19 C 6.542504 2.333222 2.343790 4.864661 4.395080 20 C 7.399938 4.108187 2.353817 4.133899 4.586470 21 C 5.942778 3.576606 5.813232 4.189468 1.340495 22 C 1.715573 6.006515 10.146876 5.111278 5.867782 23 C 7.497610 3.587481 1.341089 4.989521 4.889864 24 C 3.981633 7.621977 11.115705 5.148879 6.606550 25 C 7.097817 5.188444 6.301246 4.033039 2.089245 26 C 4.705683 8.724102 12.422731 6.530615 7.788811 27 C 4.968924 8.020762 11.039456 4.835786 6.609094 28 C 6.079666 9.992257 13.521481 7.446419 8.794534 29 C 6.287193 9.381885 12.256316 6.007714 7.764792 30 C 6.759470 10.288282 13.446799 7.222746 8.784567 31 C 8.190514 11.681142 14.707380 8.451152 10.022776 32 H 2.775305 2.360464 6.080010 3.304453 4.075758 33 H 3.334605 3.904130 7.419228 2.568588 2.075249 34 H 3.345898 2.317153 6.386580 3.352810 2.059628 35 H 4.387936 4.966730 6.945274 2.534296 5.202381 36 H 4.787616 3.925366 5.467894 3.116190 5.151505 37 H 3.827577 4.629690 7.092750 3.850182 5.928583 38 H 5.212944 4.584243 6.350787 0.972465 2.488916 39 H 6.458362 4.491678 4.493329 2.328566 3.847890 40 H 6.948923 2.570449 2.608363 5.836198 5.085218 41 H 8.352752 5.191101 2.597613 4.752799 5.392154 42 H 5.822792 3.152417 5.825085 4.845598 2.128041 43 H 2.452463 6.815571 11.105591 6.150843 6.683264 44 H 8.043898 6.190510 6.756434 4.633807 3.130097 45 H 4.439358 8.714697 12.667052 7.041138 8.081328 46 H 4.898133 7.387224 10.111244 3.882065 5.891283 47 H 6.780327 10.858657 14.518045 8.493217 9.731021 48 H 7.108235 9.845354 12.366721 6.148168 8.025901 6 7 8 9 10 6 N 0.000000 7 N 5.130196 0.000000 8 N 6.979859 2.254800 0.000000 9 N 7.612526 10.697591 12.767516 0.000000 10 C 3.203325 2.980939 4.424067 10.334109 0.000000 11 C 2.491409 4.471368 5.864632 10.046104 1.558379 12 C 3.550893 2.430184 3.603346 10.352888 1.548996 13 C 4.652131 3.361870 4.203273 11.780105 1.536037 14 C 3.034508 5.407024 6.926100 10.127851 2.553808 15 C 1.297411 4.929548 6.487557 8.869533 2.546972 16 C 5.509439 4.205284 4.389360 12.885665 2.574315 17 C 5.475699 3.644495 4.510113 12.167468 2.548399 18 C 1.379280 6.026961 7.802343 6.864839 4.411130 19 C 6.842317 5.099510 4.859805 14.184066 3.864225 20 C 6.815214 4.634873 4.968081 13.523714 3.842647 21 C 6.048911 2.199934 1.323593 12.300407 3.533914 22 C 2.314152 6.502261 7.984850 7.766182 4.791634 23 C 7.380613 5.253433 5.111348 14.449545 4.328439 24 C 2.458194 6.738508 8.669340 5.389345 5.515863 25 C 6.440591 1.321886 1.355359 11.802369 4.085029 26 C 3.736015 7.974070 9.820840 4.831786 6.818713 27 C 2.841275 6.461562 8.565936 4.832362 5.546686 28 C 4.873812 8.820711 10.747216 3.509321 7.911932 29 C 4.223876 7.475253 9.609349 3.509806 6.840841 30 C 5.069604 8.599246 10.651674 2.595181 7.922386 31 C 6.470750 9.730189 11.798256 1.159990 9.243860 32 H 3.327940 4.961095 5.978714 10.940100 2.140779 33 H 2.963428 2.720343 4.198941 9.367600 2.164663 34 H 3.990534 3.305011 3.917095 10.997056 2.197729 35 H 2.808309 5.334502 7.110452 9.347012 2.829892 36 H 4.068557 5.512310 6.830500 11.091508 2.771284 37 H 3.275041 6.411623 7.883654 10.194435 3.500353 38 H 3.769278 1.992707 4.082584 9.652307 1.934924 39 H 5.246854 3.540249 4.826729 11.463720 2.713361 40 H 7.577846 5.922279 5.387353 15.027093 4.725780 41 H 7.554698 5.218434 5.569654 13.929739 4.711382 42 H 6.374800 3.227742 2.152807 12.896433 3.924949 43 H 3.356706 7.350373 8.732227 7.730814 5.807793 44 H 7.161861 2.101101 2.150378 12.001075 4.923963 45 H 4.091008 8.430719 10.130915 5.633760 7.125977 46 H 2.472323 5.646506 7.817356 5.650042 4.743987 47 H 5.836491 9.801747 11.668799 3.492022 8.899839 48 H 4.856292 7.559742 9.748098 3.492520 7.153812 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526733 2.528221 0.000000 14 C 1.532140 3.910869 3.075600 0.000000 15 C 1.507521 2.900488 3.870882 2.495284 0.000000 16 C 3.167047 3.088357 1.393887 3.838209 4.492068 17 C 3.566961 3.638552 1.394847 3.628183 4.912572 18 C 3.672774 4.411363 5.890094 4.293259 2.217667 19 C 4.447831 4.387815 2.448940 4.861249 5.831794 20 C 4.744539 4.798093 2.438510 4.689354 6.168516 21 C 4.829742 2.528403 3.456378 6.032853 5.413936 22 C 3.915464 4.550931 6.181927 4.770544 2.436321 23 C 5.075484 5.073376 2.792502 5.193771 6.529325 24 C 4.940981 5.523125 7.020979 5.352686 3.585935 25 C 5.612397 3.475132 4.082725 6.531263 6.171734 26 C 6.160041 6.702642 8.326460 6.588479 4.722510 27 C 5.225779 5.709750 7.008738 5.442061 4.126385 28 C 7.353893 7.816225 9.424176 7.674021 5.972477 29 C 6.587160 6.980083 8.277200 6.709937 5.511082 30 C 7.538243 7.937818 9.403589 7.727630 6.302779 31 C 8.918949 9.261429 10.705313 9.041631 7.719889 32 H 1.093373 2.820524 2.635031 2.149406 2.110281 33 H 2.842354 1.091646 3.462439 4.184079 2.624480 34 H 2.746386 1.088997 2.863280 4.224671 3.072185 35 H 2.167523 4.191356 3.541634 1.090540 2.755536 36 H 2.171110 4.245546 2.704476 1.092564 3.447495 37 H 2.163683 4.706011 4.018141 1.092475 2.726297 38 H 3.224458 2.424207 2.713719 3.780618 3.754821 39 H 3.754479 3.880302 2.130390 3.633519 4.938755 40 H 5.160774 5.067974 3.424295 5.641884 6.474510 41 H 5.625573 5.706118 3.422494 5.392042 7.024180 42 H 4.987899 2.864176 3.752749 6.272070 5.568967 43 H 4.950324 5.421554 7.181490 5.813799 3.495962 44 H 6.467544 4.458241 4.880707 7.254570 7.021162 45 H 6.338583 6.920413 8.607290 6.861696 4.845990 46 H 4.582735 5.062547 6.147613 4.727535 3.726321 47 H 8.289242 8.741982 10.415474 8.629913 6.866075 48 H 7.054309 7.379579 8.512977 7.064473 6.144265 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796654 0.000000 19 C 1.383863 2.783039 7.992240 0.000000 20 C 2.756205 1.390714 8.135513 2.424625 0.000000 21 C 3.512030 4.146745 6.838799 4.231516 4.779836 22 C 6.655484 7.280577 1.367523 8.010894 8.550740 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900457 7.769709 1.475712 9.253983 9.142552 25 C 4.684219 4.172527 7.311512 5.295706 4.835366 26 C 9.124036 9.134245 2.510026 10.489317 10.501493 27 C 8.073580 7.529090 2.484007 9.380060 8.907223 28 C 10.313293 10.122978 3.780484 11.671270 11.503095 29 C 9.392347 8.694611 3.763632 10.680609 10.061094 30 C 10.434849 9.928072 4.269693 11.759582 11.305316 31 C 11.782573 11.147443 5.704861 13.092290 12.514225 32 H 2.751666 3.850950 4.310082 3.981711 4.821167 33 H 4.138220 4.472345 3.619460 5.461278 5.724318 34 H 2.923703 4.160187 4.698445 4.202707 5.157789 35 H 4.564607 3.834070 4.109982 5.586500 4.990255 36 H 3.376042 3.006308 5.356503 4.162986 3.855174 37 H 4.557572 4.631633 4.321699 5.526004 5.585406 38 H 3.997470 2.872515 4.912971 5.045493 4.186859 39 H 3.350781 1.082977 6.587295 3.865980 2.145394 40 H 2.151584 3.865424 8.647363 1.082440 3.409944 41 H 3.839248 2.163307 8.901991 3.399854 1.083114 42 H 3.413247 4.633340 7.090267 4.059831 5.146829 43 H 7.572759 8.317646 2.212349 8.917905 9.574969 44 H 5.568693 4.711566 8.037482 6.063701 5.265602 45 H 9.261982 9.535340 2.740332 10.627869 10.875429 46 H 7.296595 6.558265 2.673215 8.560914 7.928043 47 H 11.252673 11.157996 4.654812 12.618303 12.535828 48 H 9.717663 8.765316 4.630805 10.952079 10.099489 21 22 23 24 25 21 C 0.000000 22 C 6.887641 0.000000 23 C 4.793454 8.844205 0.000000 24 C 7.842671 2.537909 9.783345 0.000000 25 C 2.091263 7.715971 5.337623 8.015510 0.000000 26 C 8.968322 3.031606 11.090588 1.400527 9.218718 27 C 7.911514 3.763485 9.721497 1.400276 7.722537 28 C 9.998719 4.411698 12.189112 2.421696 10.037652 29 C 9.059245 4.946481 10.951833 2.422008 8.677715 30 C 10.040627 5.207964 12.127602 2.794166 9.793290 31 C 11.272592 6.619176 13.399292 4.229356 10.873828 32 H 4.832716 4.221127 4.846494 5.693970 5.970461 33 H 3.238990 3.841468 6.110579 4.617072 3.884516 34 H 2.644548 4.518939 5.146543 5.956950 4.136226 35 H 6.343378 4.880556 5.735459 4.918469 6.513521 36 H 6.019933 5.791787 4.337659 6.413285 6.495704 37 H 6.910565 4.657062 5.955729 5.393461 7.551917 38 H 3.704741 5.656196 5.087458 5.588536 3.184609 39 H 4.596141 7.261508 3.369174 7.389675 4.183255 40 H 4.721934 8.516110 2.161383 9.973622 6.026183 41 H 5.584344 9.420552 2.144243 9.811920 5.309292 42 H 1.080325 6.935333 4.875547 8.213266 3.150623 43 H 7.626644 1.079884 9.814447 2.942688 8.520541 44 H 3.135518 8.553101 5.900931 8.605626 1.080409 45 H 9.184038 2.744605 11.344265 2.162193 9.659204 46 H 7.221749 4.025475 8.807193 2.146568 6.913632 47 H 10.898863 5.074871 13.184648 3.404355 11.000192 48 H 9.326615 5.884774 11.093074 3.404982 8.707137 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803864 6.149263 8.073754 7.527730 8.391018 33 H 5.757223 4.827871 6.831804 6.066431 6.965067 34 H 7.023112 6.362171 8.230346 7.672235 8.516979 35 H 6.212301 4.762102 7.163641 5.942666 7.048667 36 H 7.669803 6.422907 8.738836 7.661577 8.736428 37 H 6.492559 5.654590 7.606987 6.901223 7.786400 38 H 6.948008 5.177581 7.789625 6.253884 7.489175 39 H 8.782712 6.971050 9.663694 8.043907 9.336447 40 H 11.150944 10.207266 12.381628 11.535071 12.558635 41 H 11.193663 9.449163 12.122510 10.524415 11.819330 42 H 9.270586 8.448129 10.383178 9.653480 10.557790 43 H 2.929503 4.299340 4.257940 5.300048 5.282926 44 H 9.812581 8.162116 10.524231 8.998184 10.152999 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393328 47 H 2.146755 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147718 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279434 3.311496 0.000000 34 H 9.881272 2.593542 1.778255 0.000000 35 H 8.298014 3.058455 4.283616 4.731033 0.000000 36 H 10.024122 2.492617 4.743879 4.530637 1.775885 37 H 9.105301 2.474387 4.898076 4.856640 1.774421 38 H 8.656163 4.034877 2.572565 3.479094 3.481421 39 H 10.486850 4.306817 4.508514 4.617309 3.519993 40 H 13.918054 4.511804 6.141403 4.678095 6.462060 41 H 12.964682 5.797141 6.571474 6.157614 5.546167 42 H 11.837998 4.756412 3.632105 2.540627 6.742260 43 H 6.622848 5.156465 4.671844 5.293187 5.938659 44 H 11.138359 6.907505 4.774779 5.187891 7.120400 45 H 4.583639 6.828268 6.011941 7.076023 6.644597 46 H 4.597385 5.589702 4.282871 5.827207 3.960477 47 H 2.675786 8.947623 7.746388 9.088373 8.163735 48 H 2.675810 8.059880 6.517179 8.175303 6.187955 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979985 4.815648 0.000000 39 H 3.152214 4.691213 2.393735 0.000000 40 H 4.970879 6.179652 6.022947 4.948343 0.000000 41 H 4.520060 6.286707 4.733834 2.493972 4.298048 42 H 6.246008 7.042923 4.522100 5.254201 4.318613 43 H 6.830376 5.623683 6.644681 8.319342 9.355841 44 H 7.183418 8.308062 3.708464 4.557878 6.825094 45 H 7.949750 6.655252 7.499983 9.294443 11.201732 46 H 5.631362 5.100081 4.219012 5.944178 9.440424 47 H 9.706790 8.492971 8.835895 10.724539 13.291404 48 H 7.931960 7.348908 6.309265 8.009163 11.863824 41 42 43 44 45 41 H 0.000000 42 H 6.042051 0.000000 43 H 10.463755 7.606369 0.000000 44 H 5.539902 4.166540 9.360656 0.000000 45 H 11.637187 9.364396 2.295306 10.334793 0.000000 46 H 8.426018 7.827614 4.765948 7.323141 4.294904 47 H 13.175536 11.236720 4.714733 11.497022 2.454855 48 H 10.459975 10.014428 6.315979 8.904395 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833756 0.0627197 0.0596629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9423292565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9002119690 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.33D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3242 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2266. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2382 721. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000483 -0.000003259 -0.000002222 2 9 0.000000356 -0.000002267 -0.000000380 3 9 -0.000000332 0.000001974 0.000000443 4 8 -0.000000313 0.000001478 0.000000561 5 7 0.000000255 -0.000000884 0.000003114 6 7 0.000000309 -0.000000170 -0.000001715 7 7 -0.000000209 0.000000387 0.000004185 8 7 0.000000131 -0.000000901 0.000005523 9 7 -0.000000019 0.000002002 -0.000000711 10 6 0.000000007 0.000000145 0.000000288 11 6 -0.000000020 -0.000000093 -0.000001836 12 6 0.000000391 -0.000001308 0.000001657 13 6 -0.000000104 0.000000561 0.000000223 14 6 -0.000000231 0.000001219 -0.000003138 15 6 -0.000000131 -0.000001616 -0.000001659 16 6 0.000000113 -0.000000557 -0.000000034 17 6 -0.000000420 0.000002381 0.000000616 18 6 0.000000314 -0.000001417 -0.000001653 19 6 0.000000039 -0.000000175 0.000000067 20 6 -0.000000445 0.000002858 0.000000659 21 6 0.000000431 -0.000001496 0.000004084 22 6 0.000000557 -0.000003378 -0.000002404 23 6 -0.000000280 0.000001594 0.000000364 24 6 0.000000039 -0.000000818 -0.000001536 25 6 0.000000157 0.000000763 0.000005707 26 6 0.000000150 -0.000001691 -0.000002078 27 6 -0.000000122 0.000000840 -0.000000792 28 6 0.000000159 -0.000001117 -0.000001755 29 6 -0.000000369 0.000001624 -0.000000550 30 6 -0.000000158 0.000000589 -0.000001008 31 6 -0.000000554 0.000001260 -0.000000623 32 1 0.000000211 -0.000001384 -0.000002172 33 1 0.000000332 -0.000001497 0.000001669 34 1 0.000000455 -0.000002565 0.000001061 35 1 -0.000000438 0.000002152 -0.000002710 36 1 -0.000000387 0.000001749 -0.000003037 37 1 -0.000000214 0.000000692 -0.000004394 38 1 -0.000000284 0.000001870 0.000001841 39 1 -0.000000506 0.000003387 0.000000781 40 1 0.000000204 -0.000001169 -0.000000181 41 1 -0.000000708 0.000004189 0.000000936 42 1 0.000000569 -0.000002850 0.000003740 43 1 0.000000706 -0.000004378 -0.000002296 44 1 -0.000000160 0.000001618 0.000006531 45 1 0.000000499 -0.000003090 -0.000002585 46 1 -0.000000257 0.000001680 -0.000000437 47 1 0.000000287 -0.000001861 -0.000002150 48 1 -0.000000493 0.000002930 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006531 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000084 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= 3.18D-12 DEPred=-2.70D-11 R=-1.18D-01 Trust test=-1.18D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00314 0.00406 0.00465 0.00533 0.00738 Eigenvalues --- 0.00848 0.01043 0.01217 0.01509 0.01561 Eigenvalues --- 0.01725 0.01871 0.02018 0.02100 0.02129 Eigenvalues --- 0.02152 0.02168 0.02188 0.02198 0.02210 Eigenvalues --- 0.02214 0.02224 0.02247 0.02256 0.02265 Eigenvalues --- 0.02278 0.02285 0.02314 0.02403 0.02485 Eigenvalues --- 0.02517 0.02726 0.03593 0.03787 0.04076 Eigenvalues --- 0.05102 0.05210 0.05433 0.05571 0.05630 Eigenvalues --- 0.05701 0.06020 0.06450 0.06577 0.07287 Eigenvalues --- 0.08230 0.08437 0.08510 0.09338 0.12386 Eigenvalues --- 0.14667 0.15186 0.15535 0.15916 0.15984 Eigenvalues --- 0.15994 0.16002 0.16008 0.16010 0.16016 Eigenvalues --- 0.16044 0.16113 0.16204 0.16504 0.17016 Eigenvalues --- 0.17866 0.19727 0.21881 0.22184 0.22357 Eigenvalues --- 0.22877 0.23242 0.23282 0.24100 0.24120 Eigenvalues --- 0.24674 0.24880 0.25012 0.25258 0.25356 Eigenvalues --- 0.25849 0.25898 0.26454 0.27283 0.27974 Eigenvalues --- 0.28808 0.29537 0.30182 0.31649 0.31897 Eigenvalues --- 0.32727 0.33253 0.33737 0.34509 0.34525 Eigenvalues --- 0.34598 0.34718 0.34887 0.35033 0.35266 Eigenvalues --- 0.35492 0.35499 0.35582 0.35618 0.35673 Eigenvalues --- 0.35758 0.35804 0.36068 0.36083 0.36588 Eigenvalues --- 0.37180 0.40779 0.41865 0.42369 0.42735 Eigenvalues --- 0.42996 0.43740 0.44339 0.46093 0.46670 Eigenvalues --- 0.46779 0.47053 0.47652 0.47884 0.48043 Eigenvalues --- 0.48575 0.49283 0.50077 0.50779 0.52345 Eigenvalues --- 0.52602 0.53893 0.55715 0.56573 0.61423 Eigenvalues --- 0.64122 0.69594 1.36421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-9.72755406D-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= 3.13903558D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002929 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 0.00000 0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26772 0.00000 0.00000 0.00000 0.00000 2.26772 A6 1.95225 0.00000 0.00000 -0.00000 -0.00000 1.95225 A7 1.79218 0.00000 0.00000 0.00000 0.00000 1.79218 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 -0.00000 0.00000 -0.00000 -0.00000 1.87558 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A14 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A15 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94509 A16 1.96069 0.00000 0.00000 0.00000 0.00000 1.96070 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.89807 0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87429 A21 1.93205 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A44 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A45 2.00376 -0.00000 0.00000 0.00000 0.00000 2.00376 A46 2.07385 -0.00000 0.00000 -0.00000 -0.00000 2.07385 A47 2.20548 0.00000 0.00000 -0.00000 -0.00000 2.20548 A48 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 A49 2.11168 -0.00000 0.00000 -0.00000 -0.00000 2.11168 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06630 -0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A53 2.09686 0.00000 0.00000 -0.00000 -0.00000 2.09686 A54 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21416 -0.00000 0.00000 0.00000 0.00000 2.21416 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11087 -0.00000 0.00000 0.00000 0.00000 2.11087 A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25126 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08399 -0.00000 0.00000 -0.00000 -0.00000 2.08399 A62 2.13095 0.00000 0.00000 0.00000 0.00000 2.13095 A63 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A64 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00264 -0.00000 0.00000 -0.00000 -0.00000 2.00263 A67 2.12366 0.00000 0.00000 0.00000 0.00000 2.12366 A68 2.15687 0.00000 0.00000 0.00000 0.00000 2.15687 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10749 0.00000 0.00000 -0.00000 -0.00000 2.10749 A73 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A74 2.09798 -0.00000 0.00000 -0.00000 -0.00000 2.09798 A75 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A76 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A77 2.09560 -0.00000 0.00000 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0.00000 0.00000 -0.00675 D85 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D86 -3.12333 -0.00000 0.00000 0.00000 0.00000 -3.12333 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 0.00004 0.00004 -2.92633 D90 0.21686 0.00000 0.00000 0.00004 0.00004 0.21689 D91 0.22991 0.00000 0.00000 0.00004 0.00004 0.22994 D92 -2.91005 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 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D96 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D97 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13064 -0.00000 0.00000 -0.00000 -0.00000 -3.13064 D102 0.02405 -0.00000 0.00000 0.00000 0.00000 0.02405 D103 0.00933 -0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11917 0.00000 0.00000 0.00000 0.00000 -3.11917 D105 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13695 0.00000 0.00000 -0.00000 -0.00000 3.13695 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 3.12347 D112 -0.01142 -0.00000 0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.903840D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763096 -1.701445 2.596209 2 9 0 -3.549692 -0.999416 1.766639 3 9 0 -6.991877 -0.956878 -1.398859 4 8 0 -0.814833 0.236320 -1.265772 5 7 0 -2.119043 2.019096 0.700573 6 7 0 1.555733 -1.052736 0.249914 7 7 0 -1.848846 2.725703 -0.421726 8 7 0 -3.658626 3.572119 0.623453 9 7 0 8.632998 0.990652 -1.670355 10 6 0 -1.514116 -0.222439 -0.134671 11 6 0 -0.878729 -1.580941 0.288764 12 6 0 -1.367038 0.817487 1.003886 13 6 0 -2.998751 -0.433057 -0.467698 14 6 0 -0.818901 -2.561917 -0.886634 15 6 0 0.489460 -1.408496 0.897813 16 6 0 -3.943045 -0.805901 0.487404 17 6 0 -3.470902 -0.247742 -1.767055 18 6 0 2.658962 -0.984297 1.074908 19 6 0 -5.286149 -0.988200 0.208270 20 6 0 -4.810069 -0.420043 -2.100269 21 6 0 -3.203620 2.529748 1.300453 22 6 0 2.417500 -1.300439 2.383292 23 6 0 -5.695415 -0.787367 -1.100576 24 6 0 3.953998 -0.573949 0.498520 25 6 0 -2.799182 3.644531 -0.422066 26 6 0 5.152193 -0.726485 1.207419 27 6 0 3.990390 -0.016971 -0.785701 28 6 0 6.357599 -0.323712 0.655659 29 6 0 5.190404 0.387304 -1.349022 30 6 0 6.379630 0.236312 -0.627156 31 6 0 7.625811 0.653212 -1.204217 32 1 0 -1.530262 -1.997719 1.061594 33 1 0 -0.312866 1.081547 1.107259 34 1 0 -1.734979 0.429381 1.952519 35 1 0 -0.160212 -2.178897 -1.666828 36 1 0 -1.815027 -2.714674 -1.308644 37 1 0 -0.436377 -3.527148 -0.546774 38 1 0 -1.012603 1.183147 -1.366233 39 1 0 -2.758067 0.032898 -2.532526 40 1 0 -5.983066 -1.274480 0.985462 41 1 0 -5.163981 -0.273753 -3.113424 42 1 0 -3.612939 2.120640 2.212698 43 1 0 3.102403 -1.307249 3.218164 44 1 0 -2.866848 4.390491 -1.200686 45 1 0 5.152726 -1.174140 2.194957 46 1 0 3.064087 0.097107 -1.336009 47 1 0 7.280623 -0.446603 1.210546 48 1 0 5.210047 0.820215 -2.342703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755259 4.676626 0.000000 4 O 4.599966 4.266382 6.292639 0.000000 5 N 5.073716 3.506376 6.083465 2.957325 0.000000 6 N 2.560116 5.326224 8.705704 3.094924 4.810740 7 N 5.960689 4.643095 6.400543 2.824646 1.353460 8 N 7.159182 4.713563 5.975961 4.773247 2.188183 9 N 9.348065 12.813713 15.748121 9.486528 11.058272 10 C 3.851085 2.891755 5.669519 1.406714 2.467397 11 C 2.834504 3.107463 6.372449 2.392301 3.829913 12 C 3.663057 2.940563 6.368702 2.407080 1.449612 13 C 5.014761 2.369928 4.133582 2.419605 2.855135 14 C 3.920882 4.115639 6.398763 2.823808 5.019489 15 C 1.745062 4.151741 7.838946 3.014581 4.311796 16 C 5.234197 1.352264 3.588337 3.734375 3.369426 17 C 6.251246 3.613616 3.610499 2.745962 3.613207 18 C 2.534357 6.247088 9.962879 4.363019 5.655955 19 C 6.542503 2.333222 2.343790 4.864660 4.395083 20 C 7.399937 4.108187 2.353817 4.133898 4.586474 21 C 5.942796 3.576604 5.813238 4.189466 1.340496 22 C 1.715573 6.006518 10.146875 5.111289 5.867800 23 C 7.497608 3.587481 1.341089 4.989520 4.889869 24 C 3.981632 7.621975 11.115703 5.148884 6.606552 25 C 7.097835 5.188443 6.301252 4.033036 2.089245 26 C 4.705683 8.724105 12.422729 6.530625 7.788836 27 C 4.968923 8.020753 11.039456 4.835783 6.609066 28 C 6.079666 9.992260 13.521481 7.446429 8.794556 29 C 6.287191 9.381877 12.256316 6.007712 7.764767 30 C 6.759470 10.288280 13.446800 7.222750 8.784567 31 C 8.190513 11.681140 14.707382 8.451157 10.022776 32 H 2.775304 2.360465 6.080002 3.304452 4.075758 33 H 3.334623 3.904130 7.419231 2.568591 2.075251 34 H 3.345914 2.317152 6.386581 3.352811 2.059628 35 H 4.387931 4.966734 6.945271 2.534294 5.202379 36 H 4.787612 3.925371 5.467884 3.116182 5.151501 37 H 3.827566 4.629692 7.092738 3.850179 5.928581 38 H 5.212957 4.584244 6.350787 0.972465 2.488917 39 H 6.458363 4.491678 4.493329 2.328562 3.847891 40 H 6.948921 2.570449 2.608363 5.836197 5.085221 41 H 8.352751 5.191101 2.597613 4.752797 5.392159 42 H 5.822809 3.152415 5.825090 4.845597 2.128041 43 H 2.452463 6.815574 11.105591 6.150856 6.683287 44 H 8.043916 6.190508 6.756440 4.633804 3.130097 45 H 4.439359 8.714704 12.667048 7.041151 8.081372 46 H 4.898131 7.387210 10.111244 3.882053 5.891226 47 H 6.780328 10.858663 14.518045 8.493229 9.731057 48 H 7.108233 9.845343 12.366723 6.148161 8.025858 6 7 8 9 10 6 N 0.000000 7 N 5.130191 0.000000 8 N 6.979854 2.254800 0.000000 9 N 7.612526 10.697595 12.767520 0.000000 10 C 3.203322 2.980936 4.424064 10.334110 0.000000 11 C 2.491409 4.471365 5.864629 10.046104 1.558378 12 C 3.550887 2.430184 3.603346 10.352887 1.548996 13 C 4.652128 3.361868 4.203270 11.780108 1.536037 14 C 3.034511 5.407018 6.926095 10.127851 2.553807 15 C 1.297412 4.929550 6.487559 8.869533 2.546973 16 C 5.509436 4.205283 4.389358 12.885666 2.574316 17 C 5.475696 3.644495 4.510111 12.167473 2.548398 18 C 1.379280 6.026968 7.802350 6.864838 4.411132 19 C 6.842314 5.099511 4.859806 14.184067 3.864225 20 C 6.815211 4.634875 4.968082 13.523718 3.842647 21 C 6.048906 2.199934 1.323592 12.300408 3.533912 22 C 2.314152 6.502281 7.984871 7.766181 4.791641 23 C 7.380610 5.253436 5.111350 14.449548 4.328439 24 C 2.458193 6.738513 8.669344 5.389345 5.515864 25 C 6.440586 1.321886 1.355359 11.802374 4.085027 26 C 3.736011 7.974099 9.820873 4.831786 6.818719 27 C 2.841278 6.461534 8.565905 4.832362 5.546679 28 C 4.873809 8.820738 10.747246 3.509321 7.911938 29 C 4.223878 7.475228 9.609321 3.509806 6.840835 30 C 5.069603 8.599249 10.651677 2.595181 7.922386 31 C 6.470750 9.730192 11.798259 1.159990 9.243860 32 H 3.327940 4.961093 5.978712 10.940099 2.140778 33 H 2.963422 2.720345 4.198944 9.367598 2.164664 34 H 3.990529 3.305011 3.917096 10.997054 2.197729 35 H 2.808310 5.334497 7.110448 9.347010 2.829892 36 H 4.068559 5.512301 6.830492 11.091507 2.771281 37 H 3.275047 6.411619 7.883649 10.194436 3.500351 38 H 3.769278 1.992705 4.082582 9.652314 1.934924 39 H 5.246851 3.540248 4.826727 11.463725 2.713360 40 H 7.577842 5.922280 5.387354 15.027093 4.725781 41 H 7.554694 5.218437 5.569656 13.929745 4.711381 42 H 6.374795 3.227741 2.152807 12.896432 3.924948 43 H 3.356705 7.350399 8.732255 7.730812 5.807802 44 H 7.161856 2.101101 2.150378 12.001082 4.923961 45 H 4.091001 8.430767 10.130969 5.633760 7.125986 46 H 2.472331 5.646446 7.817294 5.650043 4.743971 47 H 5.836487 9.801788 11.668847 3.492021 8.899848 48 H 4.856296 7.559696 9.748047 3.492520 7.153802 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526730 2.528222 0.000000 14 C 1.532140 3.910868 3.075597 0.000000 15 C 1.507521 2.900490 3.870881 2.495283 0.000000 16 C 3.167045 3.088358 1.393887 3.838209 4.492066 17 C 3.566956 3.638554 1.394847 3.628176 4.912570 18 C 3.672774 4.411365 5.890095 4.293257 2.217667 19 C 4.447828 4.387818 2.448940 4.861246 5.831791 20 C 4.744533 4.798096 2.438510 4.689345 6.168512 21 C 4.829741 2.528403 3.456377 6.032850 5.413938 22 C 3.915463 4.550945 6.181931 4.770537 2.436321 23 C 5.075479 5.073378 2.792502 5.193765 6.529322 24 C 4.940980 5.523125 7.020979 5.352684 3.585935 25 C 5.612395 3.475133 4.082724 6.531258 6.171736 26 C 6.160036 6.702659 8.326464 6.588461 4.722507 27 C 5.225783 5.709727 7.008734 5.442079 4.126388 28 C 7.353889 7.816240 9.424180 7.674006 5.972474 29 C 6.587163 6.980063 8.277197 6.709952 5.511084 30 C 7.538242 7.937816 9.403590 7.727629 6.302779 31 C 8.918949 9.261427 10.705315 9.041630 7.719889 32 H 1.093373 2.820525 2.635026 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184078 2.624483 34 H 2.746386 1.088997 2.863279 4.224672 3.072186 35 H 2.167523 4.191355 3.541634 1.090540 2.755535 36 H 2.171110 4.245545 2.704472 1.092564 3.447494 37 H 2.163683 4.706011 4.018136 1.092475 2.726296 38 H 3.224457 2.424210 2.713719 3.780614 3.754826 39 H 3.754473 3.880303 2.130390 3.633510 4.938752 40 H 5.160771 5.067976 3.424295 5.641882 6.474506 41 H 5.625567 5.706121 3.422494 5.392032 7.024176 42 H 4.987898 2.864176 3.752748 6.272069 5.568968 43 H 4.950324 5.421571 7.181495 5.813792 3.495962 44 H 6.467540 4.458242 4.880705 7.254563 7.021165 45 H 6.338574 6.920445 8.607295 6.861666 4.845984 46 H 4.582743 5.062502 6.147605 4.727572 3.726326 47 H 8.289236 8.742006 10.415480 8.629890 6.866071 48 H 7.054315 7.379546 8.512972 7.064500 6.144269 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630496 6.796654 0.000000 19 C 1.383863 2.783039 7.992238 0.000000 20 C 2.756205 1.390714 8.135512 2.424625 0.000000 21 C 3.512030 4.146745 6.838805 4.231518 4.779839 22 C 6.655486 7.280579 1.367523 8.010894 8.550741 23 C 2.364916 2.384082 8.635226 1.385969 1.384973 24 C 7.900456 7.769710 1.475712 9.253981 9.142552 25 C 4.684218 4.172528 7.311519 5.295708 4.835369 26 C 9.124038 9.134247 2.510025 10.489317 10.501494 27 C 8.073574 7.529090 2.484006 9.380056 8.907224 28 C 10.313296 10.122981 3.780484 11.671271 11.503096 29 C 9.392342 8.694612 3.763632 10.680606 10.061096 30 C 10.434848 9.928074 4.269693 11.759582 11.305318 31 C 11.782573 11.147446 5.704861 13.092291 12.514228 32 H 2.751662 3.850943 4.310081 3.981706 4.821159 33 H 4.138222 4.472347 3.619464 5.461280 5.724321 34 H 2.923703 4.160187 4.698447 4.202707 5.157789 35 H 4.564609 3.834068 4.109979 5.586500 4.990251 36 H 3.376042 3.006296 5.356501 4.162983 3.855162 37 H 4.557569 4.631624 4.321697 5.525997 5.585395 38 H 3.997471 2.872514 4.912980 5.045494 4.186858 39 H 3.350781 1.082977 6.587296 3.865981 2.145394 40 H 2.151584 3.865424 8.647361 1.082440 3.409944 41 H 3.839248 2.163307 8.901990 3.399854 1.083114 42 H 3.413246 4.633340 7.090271 4.059833 5.146831 43 H 7.572763 8.317651 2.212348 8.917907 9.574971 44 H 5.568692 4.711566 8.037490 6.063702 5.265605 45 H 9.261986 9.535341 2.740331 10.627870 10.875427 46 H 7.296585 6.558263 2.673215 8.560908 7.928044 47 H 11.252677 11.158000 4.654811 12.618306 12.535830 48 H 9.717656 8.765317 4.630805 10.952075 10.099492 21 22 23 24 25 21 C 0.000000 22 C 6.887660 0.000000 23 C 4.793458 8.844205 0.000000 24 C 7.842673 2.537908 9.783344 0.000000 25 C 2.091263 7.715992 5.337627 8.015515 0.000000 26 C 8.968350 3.031608 11.090588 1.400527 9.218750 27 C 7.911485 3.763481 9.721496 1.400276 7.722507 28 C 9.998744 4.411699 12.189113 2.421695 10.037682 29 C 9.059218 4.946478 10.951833 2.422008 8.677687 30 C 10.040627 5.207962 12.127603 2.794165 9.793293 31 C 11.272592 6.619175 13.399294 4.229356 10.873832 32 H 4.832716 4.221126 4.846487 5.693969 5.970460 33 H 3.238991 3.841486 6.110582 4.617073 3.884519 34 H 2.644549 4.518952 5.146544 5.956949 4.136227 35 H 6.343376 4.880549 5.735457 4.918467 6.513517 36 H 6.019928 5.791782 4.337651 6.413283 6.495696 37 H 6.910563 4.657052 5.955719 5.393461 7.551912 38 H 3.704740 5.656213 5.087459 5.588543 3.184607 39 H 4.596140 7.261511 3.369174 7.389676 4.183255 40 H 4.721937 8.516109 2.161383 9.973620 6.026186 41 H 5.584348 9.420553 2.144243 9.811921 5.309297 42 H 1.080325 6.935350 4.875551 8.213267 3.150623 43 H 7.626669 1.079884 9.814448 2.942686 8.520569 44 H 3.135518 8.553123 5.900934 8.605632 1.080409 45 H 9.184087 2.744610 11.344263 2.162193 9.659257 46 H 7.221691 4.025470 8.807191 2.146568 6.913569 47 H 10.898904 5.074873 13.184649 3.404355 11.000239 48 H 9.326568 5.884770 11.093074 3.404982 8.707086 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803859 6.149266 8.073749 7.527733 8.391016 33 H 5.757246 4.827842 6.831822 6.066406 6.965064 34 H 7.023129 6.362149 8.230359 7.672215 8.516976 35 H 6.212281 4.762122 7.163624 5.942683 7.048665 36 H 7.669787 6.422924 8.738822 7.661591 8.736427 37 H 6.492535 5.654618 7.606967 6.901246 7.786401 38 H 6.948027 5.177571 7.789643 6.253876 7.489181 39 H 8.782713 6.971051 9.663697 8.043909 9.336450 40 H 11.150944 10.207261 12.381629 11.535067 12.558633 41 H 11.193662 9.449166 12.122511 10.524419 11.819333 42 H 9.270612 8.448100 10.383200 9.653453 10.557788 43 H 2.929508 4.299334 4.257943 5.300042 5.282923 44 H 9.812615 8.162086 10.524264 8.998157 10.153004 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408197 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279432 3.311498 0.000000 34 H 9.881269 2.593544 1.778255 0.000000 35 H 8.298012 3.058455 4.283615 4.731033 0.000000 36 H 10.024121 2.492618 4.743877 4.530637 1.775885 37 H 9.105302 2.474386 4.898077 4.856641 1.774421 38 H 8.656170 4.034876 2.572570 3.479096 3.481417 39 H 10.486854 4.306810 4.508515 4.617308 3.519989 40 H 13.918054 4.511799 6.141405 4.678096 6.462061 41 H 12.964687 5.797132 6.571477 6.157615 5.546162 42 H 11.837996 4.756413 3.632105 2.540627 6.742259 43 H 6.622845 5.156465 4.671866 5.293204 5.938651 44 H 11.138364 6.907503 4.774782 5.187892 7.120394 45 H 4.583639 6.828259 6.011981 7.076054 6.644564 46 H 4.597385 5.589709 4.282815 5.827166 3.960523 47 H 2.675786 8.947617 7.746418 9.088397 8.163709 48 H 2.675810 8.059885 6.517139 8.175272 6.187985 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979977 4.815645 0.000000 39 H 3.152200 4.691203 2.393733 0.000000 40 H 4.970878 6.179646 6.022948 4.948343 0.000000 41 H 4.520045 6.286693 4.733833 2.493973 4.298048 42 H 6.246006 7.042922 4.522100 5.254200 4.318616 43 H 6.830370 5.623671 6.644700 8.319347 9.355842 44 H 7.183408 8.308056 3.708461 4.557877 6.825096 45 H 7.949721 6.655209 7.500011 9.294444 11.201733 46 H 5.631396 5.100134 4.218981 5.944178 9.440416 47 H 9.706767 8.492939 8.835919 10.724542 13.291407 48 H 7.931985 7.348947 6.309245 8.009165 11.863819 41 42 43 44 45 41 H 0.000000 42 H 6.042054 0.000000 43 H 10.463757 7.606393 0.000000 44 H 5.539906 4.166540 9.360685 0.000000 45 H 11.637184 9.364443 2.295320 10.334848 0.000000 46 H 8.426022 7.827560 4.765939 7.323077 4.294904 47 H 13.175536 11.236759 4.714739 11.497073 2.454856 48 H 10.459982 10.014382 6.315972 8.904341 4.956924 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833755 0.0627197 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9421924415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9000751477 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 4.88D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1374 392. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 814 242. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000615 -0.000003620 -0.000002346 2 9 0.000000388 -0.000002254 -0.000000371 3 9 -0.000000344 0.000002007 0.000000456 4 8 -0.000000232 0.000001767 0.000000674 5 7 0.000000094 -0.000000800 0.000003182 6 7 -0.000000084 -0.000000553 -0.000001624 7 7 0.000000268 0.000000727 0.000004185 8 7 0.000000341 -0.000000684 0.000005855 9 7 -0.000000377 0.000001912 -0.000000537 10 6 -0.000000027 0.000000201 0.000000120 11 6 0.000000043 -0.000000523 -0.000001698 12 6 0.000000204 -0.000001317 0.000001393 13 6 -0.000000161 0.000000728 0.000000235 14 6 -0.000000266 0.000001089 -0.000003036 15 6 0.000000266 -0.000000961 -0.000001914 16 6 0.000000118 -0.000000543 -0.000000091 17 6 -0.000000396 0.000002392 0.000000587 18 6 0.000000187 -0.000001622 -0.000001834 19 6 0.000000011 -0.000000169 0.000000020 20 6 -0.000000475 0.000002862 0.000000667 21 6 0.000000360 -0.000001689 0.000004201 22 6 0.000000494 -0.000003103 -0.000001973 23 6 -0.000000263 0.000001540 0.000000392 24 6 0.000000164 -0.000000796 -0.000001526 25 6 -0.000000135 0.000000314 0.000005386 26 6 0.000000344 -0.000001790 -0.000001983 27 6 -0.000000199 0.000000925 -0.000000846 28 6 0.000000136 -0.000001048 -0.000001802 29 6 -0.000000186 0.000001588 -0.000000530 30 6 -0.000000095 0.000000632 -0.000001055 31 6 -0.000000300 0.000001316 -0.000000739 32 1 0.000000175 -0.000001420 -0.000002161 33 1 0.000000249 -0.000001441 0.000001577 34 1 0.000000463 -0.000002552 0.000001050 35 1 -0.000000437 0.000002160 -0.000002695 36 1 -0.000000331 0.000001730 -0.000003025 37 1 -0.000000215 0.000000692 -0.000004434 38 1 -0.000000273 0.000001756 0.000001955 39 1 -0.000000629 0.000003354 0.000000801 40 1 0.000000197 -0.000001165 -0.000000195 41 1 -0.000000719 0.000004209 0.000000930 42 1 0.000000557 -0.000002823 0.000003700 43 1 0.000000701 -0.000004318 -0.000002311 44 1 -0.000000133 0.000001631 0.000006548 45 1 0.000000466 -0.000003032 -0.000002605 46 1 -0.000000322 0.000001613 -0.000000468 47 1 0.000000263 -0.000001798 -0.000002118 48 1 -0.000000508 0.000002874 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006548 RMS 0.000001801 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 0.000000052 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= -3.37D-11 DEPred=-1.90D-11 R= 1.77D+00 Trust test= 1.77D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00314 0.00406 0.00465 0.00533 0.00738 Eigenvalues --- 0.00848 0.01043 0.01217 0.01509 0.01561 Eigenvalues --- 0.01725 0.01871 0.02018 0.02100 0.02129 Eigenvalues --- 0.02152 0.02168 0.02188 0.02198 0.02210 Eigenvalues --- 0.02214 0.02224 0.02247 0.02256 0.02265 Eigenvalues --- 0.02278 0.02285 0.02314 0.02403 0.02485 Eigenvalues --- 0.02517 0.02726 0.03593 0.03787 0.04076 Eigenvalues --- 0.05102 0.05210 0.05433 0.05571 0.05630 Eigenvalues --- 0.05701 0.06020 0.06450 0.06577 0.07287 Eigenvalues --- 0.08230 0.08437 0.08510 0.09338 0.12386 Eigenvalues --- 0.14667 0.15186 0.15535 0.15916 0.15984 Eigenvalues --- 0.15994 0.16002 0.16008 0.16010 0.16016 Eigenvalues --- 0.16044 0.16113 0.16204 0.16504 0.17016 Eigenvalues --- 0.17866 0.19727 0.21881 0.22184 0.22357 Eigenvalues --- 0.22877 0.23242 0.23282 0.24100 0.24120 Eigenvalues --- 0.24674 0.24880 0.25012 0.25258 0.25356 Eigenvalues --- 0.25849 0.25898 0.26454 0.27283 0.27974 Eigenvalues --- 0.28808 0.29537 0.30182 0.31649 0.31897 Eigenvalues --- 0.32727 0.33253 0.33737 0.34509 0.34525 Eigenvalues --- 0.34598 0.34718 0.34887 0.35033 0.35266 Eigenvalues --- 0.35492 0.35499 0.35582 0.35618 0.35673 Eigenvalues --- 0.35758 0.35804 0.36068 0.36083 0.36588 Eigenvalues --- 0.37180 0.40779 0.41865 0.42369 0.42735 Eigenvalues --- 0.42996 0.43740 0.44339 0.46093 0.46670 Eigenvalues --- 0.46779 0.47053 0.47652 0.47884 0.48043 Eigenvalues --- 0.48575 0.49283 0.50077 0.50779 0.52345 Eigenvalues --- 0.52602 0.53893 0.55715 0.56573 0.61423 Eigenvalues --- 0.64122 0.69594 1.36421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-4.67288932D-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= 3.13903560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002008 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 3.29769 0.00000 0.00000 0.00000 0.00000 3.29769 R2 3.24196 -0.00000 0.00000 -0.00000 -0.00000 3.24196 R3 2.55541 0.00000 0.00000 -0.00000 -0.00000 2.55541 R4 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R5 2.65830 -0.00000 0.00000 -0.00000 -0.00000 2.65830 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73937 -0.00000 0.00000 -0.00000 -0.00000 2.73937 R9 2.53317 -0.00000 0.00000 -0.00000 -0.00000 2.53317 R10 2.45175 -0.00000 0.00000 -0.00000 -0.00000 2.45175 R11 2.60646 0.00000 0.00000 0.00000 0.00000 2.60646 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50123 -0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19206 -0.00000 0.00000 -0.00000 -0.00000 2.19206 R16 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 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 2.89532 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84880 R21 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 0.00000 -0.00000 -0.00000 2.05791 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -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 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 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 2.58424 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 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 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 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 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 2.04896 -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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 0.00000 0.00000 0.00000 0.00000 1.56198 A2 1.87496 -0.00000 0.00000 -0.00000 -0.00000 1.87496 A3 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A5 2.26772 -0.00000 0.00000 -0.00000 -0.00000 2.26772 A6 1.95225 0.00000 0.00000 0.00000 0.00000 1.95225 A7 1.79218 -0.00000 0.00000 -0.00000 -0.00000 1.79218 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87558 0.00000 0.00000 0.00000 0.00000 1.87558 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A15 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A16 1.96070 -0.00000 0.00000 -0.00000 -0.00000 1.96069 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.89807 -0.00000 0.00000 -0.00000 -0.00000 1.89807 A20 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A22 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A23 1.87802 -0.00000 0.00000 0.00000 0.00000 1.87802 A24 1.90042 -0.00000 0.00000 -0.00000 -0.00000 1.90042 A25 1.94867 -0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90709 0.00000 0.00000 0.00000 0.00000 1.90709 A27 2.14468 -0.00000 0.00000 -0.00000 -0.00000 2.14468 A28 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A29 2.03143 -0.00000 0.00000 -0.00000 -0.00000 2.03143 A30 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91847 0.00000 0.00000 0.00000 0.00000 1.91847 A33 1.90018 -0.00000 0.00000 -0.00000 -0.00000 1.90018 A34 1.89799 -0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89217 -0.00000 0.00000 -0.00000 -0.00000 1.89217 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A38 2.18401 0.00000 0.00000 0.00000 0.00000 2.18401 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A44 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A45 2.00376 0.00000 0.00000 -0.00000 -0.00000 2.00376 A46 2.07385 0.00000 0.00000 0.00000 0.00000 2.07385 A47 2.20548 -0.00000 0.00000 0.00000 0.00000 2.20548 A48 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 A49 2.11168 0.00000 0.00000 0.00000 0.00000 2.11168 A50 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A53 2.09686 -0.00000 0.00000 -0.00000 -0.00000 2.09686 A54 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21416 -0.00000 0.00000 -0.00000 -0.00000 2.21416 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11087 0.00000 0.00000 -0.00000 -0.00000 2.11087 A59 2.25126 0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08399 0.00000 0.00000 0.00000 0.00000 2.08399 A62 2.13095 -0.00000 0.00000 -0.00000 -0.00000 2.13095 A63 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 A64 2.08475 -0.00000 0.00000 -0.00000 -0.00000 2.08475 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00263 0.00000 0.00000 0.00000 0.00000 2.00264 A67 2.12366 -0.00000 0.00000 -0.00000 -0.00000 2.12366 A68 2.15687 -0.00000 0.00000 -0.00000 -0.00000 2.15687 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A71 2.07407 0.00000 0.00000 -0.00000 -0.00000 2.07407 A72 2.10749 -0.00000 0.00000 0.00000 0.00000 2.10749 A73 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A74 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A75 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A76 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A77 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A78 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A81 2.09729 0.00000 0.00000 -0.00000 -0.00000 2.09729 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14100 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D4 3.12249 -0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84307 0.00000 0.00000 0.00000 0.00000 -2.84307 D6 -0.75733 -0.00000 0.00000 0.00000 0.00000 -0.75733 D7 1.35589 -0.00000 0.00000 0.00000 0.00000 1.35589 D8 3.03743 -0.00000 0.00000 -0.00000 -0.00000 3.03742 D9 0.00984 -0.00000 0.00000 -0.00000 -0.00000 0.00984 D10 -1.02798 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13379 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D124 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.355935D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763095 -1.701435 2.596207 2 9 0 -3.549693 -0.999429 1.766633 3 9 0 -6.991877 -0.956871 -1.398866 4 8 0 -0.814832 0.236328 -1.265767 5 7 0 -2.119048 2.019093 0.700584 6 7 0 1.555736 -1.052741 0.249910 7 7 0 -1.848850 2.725706 -0.421711 8 7 0 -3.658632 3.572115 0.623471 9 7 0 8.633003 0.990640 -1.670360 10 6 0 -1.514116 -0.222438 -0.134670 11 6 0 -0.878728 -1.580942 0.288761 12 6 0 -1.367042 0.817484 1.003891 13 6 0 -2.998752 -0.433056 -0.467700 14 6 0 -0.818898 -2.561914 -0.886640 15 6 0 0.489461 -1.408495 0.897810 16 6 0 -3.943045 -0.805906 0.487398 17 6 0 -3.470902 -0.247732 -1.767057 18 6 0 2.658963 -0.984295 1.074906 19 6 0 -5.286150 -0.988203 0.208263 20 6 0 -4.810069 -0.420032 -2.100272 21 6 0 -3.203626 2.529741 1.300466 22 6 0 2.417498 -1.300427 2.383292 23 6 0 -5.695415 -0.787363 -1.100582 24 6 0 3.954000 -0.573951 0.498518 25 6 0 -2.799188 3.644532 -0.422048 26 6 0 5.152191 -0.726455 1.207431 27 6 0 3.990398 -0.017008 -0.785719 28 6 0 6.357597 -0.323685 0.655670 29 6 0 5.190413 0.387263 -1.349041 30 6 0 6.379633 0.236304 -0.627160 31 6 0 7.625815 0.653202 -1.204222 32 1 0 -1.530260 -1.997723 1.061589 33 1 0 -0.312871 1.081545 1.107267 34 1 0 -1.734984 0.429372 1.952522 35 1 0 -0.160210 -2.178890 -1.666833 36 1 0 -1.815024 -2.714672 -1.308650 37 1 0 -0.436371 -3.527145 -0.546783 38 1 0 -1.012602 1.183156 -1.366223 39 1 0 -2.758067 0.032912 -2.532526 40 1 0 -5.983067 -1.274488 0.985453 41 1 0 -5.163980 -0.273736 -3.113426 42 1 0 -3.612946 2.120628 2.212708 43 1 0 3.102399 -1.307230 3.218166 44 1 0 -2.866854 4.390496 -1.200663 45 1 0 5.152721 -1.174082 2.194981 46 1 0 3.064099 0.097045 -1.336038 47 1 0 7.280618 -0.446550 1.210569 48 1 0 5.210059 0.820147 -2.342733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447600 0.000000 3 F 8.755260 4.676626 0.000000 4 O 4.599960 4.266382 6.292641 0.000000 5 N 5.073704 3.506377 6.083462 2.957325 0.000000 6 N 2.560116 5.326227 8.705707 3.094926 4.810749 7 N 5.960677 4.643097 6.400542 2.824647 1.353460 8 N 7.159169 4.713566 5.975959 4.773248 2.188183 9 N 9.348065 12.813718 15.748123 9.486531 11.058286 10 C 3.851080 2.891754 5.669519 1.406714 2.467398 11 C 2.834504 3.107462 6.372452 2.392302 3.829914 12 C 3.663046 2.940563 6.368700 2.407079 1.449611 13 C 5.014759 2.369928 4.133583 2.419605 2.855135 14 C 3.920886 4.115636 6.398767 2.823811 5.019491 15 C 1.745063 4.151741 7.838948 3.014579 4.311795 16 C 5.234196 1.352264 3.588337 3.734376 3.369426 17 C 6.251245 3.613616 3.610499 2.745963 3.613206 18 C 2.534357 6.247090 9.962882 4.363018 5.655957 19 C 6.542503 2.333222 2.343790 4.864661 4.395082 20 C 7.399937 4.108187 2.353817 4.133899 4.586471 21 C 5.942783 3.576606 5.813235 4.189467 1.340495 22 C 1.715573 6.006516 10.146876 5.111282 5.867791 23 C 7.497609 3.587480 1.341089 4.989521 4.889866 24 C 3.981633 7.621979 11.115706 5.148885 6.606559 25 C 7.097823 5.188444 6.301248 4.033037 2.089244 26 C 4.705682 8.724105 12.422732 6.530622 7.788828 27 C 4.968924 8.020762 11.039459 4.835790 6.609095 28 C 6.079666 9.992261 13.521483 7.446427 8.794552 29 C 6.287192 9.381886 12.256320 6.007718 7.764795 30 C 6.759470 10.288285 13.446802 7.222752 8.784579 31 C 8.190513 11.681145 14.707384 8.451160 10.022789 32 H 2.775305 2.360463 6.080006 3.304453 4.075758 33 H 3.334611 3.904130 7.419229 2.568589 2.075250 34 H 3.345903 2.317153 6.386580 3.352810 2.059628 35 H 4.387935 4.966731 6.945273 2.534296 5.202381 36 H 4.787615 3.925367 5.467889 3.116187 5.151503 37 H 3.827574 4.629689 7.092744 3.850182 5.928582 38 H 5.212947 4.584244 6.350788 0.972465 2.488916 39 H 6.458363 4.491678 4.493329 2.328565 3.847890 40 H 6.948922 2.570449 2.608363 5.836198 5.085220 41 H 8.352752 5.191101 2.597613 4.752799 5.392156 42 H 5.822797 3.152417 5.825087 4.845598 2.128041 43 H 2.452463 6.815572 11.105591 6.150848 6.683274 44 H 8.043904 6.190509 6.756436 4.633805 3.130097 45 H 4.439358 8.714700 12.667051 7.041145 8.081350 46 H 4.898133 7.387223 10.111248 3.882066 5.891274 47 H 6.780327 10.858661 14.518047 8.493225 9.731043 48 H 7.108235 9.845355 12.366727 6.148172 8.025899 6 7 8 9 10 6 N 0.000000 7 N 5.130199 0.000000 8 N 6.979862 2.254800 0.000000 9 N 7.612526 10.697608 12.767536 0.000000 10 C 3.203326 2.980938 4.424066 10.334115 0.000000 11 C 2.491409 4.471367 5.864631 10.046104 1.558379 12 C 3.550895 2.430183 3.603345 10.352898 1.548996 13 C 4.652132 3.361869 4.203271 11.780111 1.536037 14 C 3.034507 5.407022 6.926098 10.127847 2.553808 15 C 1.297412 4.929549 6.487559 8.869533 2.546973 16 C 5.509439 4.205284 4.389359 12.885670 2.574316 17 C 5.475700 3.644495 4.510111 12.167475 2.548399 18 C 1.379280 6.026969 7.802351 6.864839 4.411133 19 C 6.842317 5.099512 4.859806 14.184070 3.864225 20 C 6.815214 4.634874 4.968081 13.523720 3.842647 21 C 6.048914 2.199934 1.323592 12.300423 3.533913 22 C 2.314152 6.502270 7.984860 7.766182 4.791637 23 C 7.380613 5.253435 5.111349 14.449550 4.328439 24 C 2.458194 6.738518 8.669351 5.389345 5.515867 25 C 6.440594 1.321886 1.355359 11.802390 4.085027 26 C 3.736013 7.974089 9.820861 4.831786 6.818718 27 C 2.841276 6.461563 8.565937 4.832362 5.546688 28 C 4.873811 8.820732 10.747239 3.509321 7.911938 29 C 4.223877 7.475258 9.609354 3.509806 6.840844 30 C 5.069603 8.599260 10.651690 2.595181 7.922391 31 C 6.470750 9.730205 11.798274 1.159990 9.243865 32 H 3.327940 4.961095 5.978713 10.940100 2.140779 33 H 2.963432 2.720343 4.198942 9.367611 2.164664 34 H 3.990536 3.305011 3.917095 10.997065 2.197729 35 H 2.808307 5.334500 7.110451 9.347006 2.829892 36 H 4.068556 5.512307 6.830496 11.091503 2.771283 37 H 3.275040 6.411622 7.883652 10.194427 3.500352 38 H 3.769281 1.992705 4.082583 9.652319 1.934924 39 H 5.246855 3.540248 4.826727 11.463727 2.713361 40 H 7.577845 5.922281 5.387355 15.027097 4.725781 41 H 7.554698 5.218435 5.569653 13.929746 4.711382 42 H 6.374803 3.227741 2.152807 12.896447 3.924949 43 H 3.356706 7.350384 8.732239 7.730813 5.807797 44 H 7.161863 2.101101 2.150378 12.001098 4.923961 45 H 4.091006 8.430743 10.130941 5.633760 7.125982 46 H 2.472326 5.646496 7.817346 5.650042 4.743986 47 H 5.836489 9.801772 11.668828 3.492021 8.899845 48 H 4.856294 7.559741 9.748096 3.492520 7.153814 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528222 0.000000 14 C 1.532140 3.910869 3.075599 0.000000 15 C 1.507521 2.900489 3.870882 2.495283 0.000000 16 C 3.167046 3.088357 1.393887 3.838209 4.492067 17 C 3.566960 3.638552 1.394847 3.628181 4.912572 18 C 3.672774 4.411368 5.890096 4.293257 2.217667 19 C 4.447829 4.387817 2.448940 4.861247 5.831792 20 C 4.744537 4.798094 2.438510 4.689350 6.168515 21 C 4.829742 2.528403 3.456378 6.032852 5.413938 22 C 3.915464 4.550938 6.181929 4.770541 2.436321 23 C 5.075482 5.073377 2.792502 5.193768 6.529324 24 C 4.940981 5.523132 7.020982 5.352683 3.585935 25 C 5.612396 3.475132 4.082723 6.531260 6.171735 26 C 6.160039 6.702654 8.326464 6.588470 4.722509 27 C 5.225781 5.709750 7.008741 5.442064 4.126387 28 C 7.353892 7.816238 9.424181 7.674012 5.972476 29 C 6.587161 6.980085 8.277204 6.709938 5.511083 30 C 7.538243 7.937826 9.403594 7.727626 6.302779 31 C 8.918949 9.261438 10.705318 9.041626 7.719889 32 H 1.093373 2.820524 2.635029 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184079 2.624483 34 H 2.746386 1.088997 2.863279 4.224671 3.072186 35 H 2.167523 4.191356 3.541634 1.090540 2.755535 36 H 2.171110 4.245546 2.704475 1.092564 3.447494 37 H 2.163683 4.706011 4.018139 1.092475 2.726297 38 H 3.224458 2.424207 2.713719 3.780617 3.754823 39 H 3.754477 3.880302 2.130390 3.633516 4.938755 40 H 5.160772 5.067975 3.424295 5.641883 6.474508 41 H 5.625571 5.706119 3.422494 5.392038 7.024179 42 H 4.987899 2.864176 3.752748 6.272070 5.568968 43 H 4.950324 5.421561 7.181492 5.813796 3.495962 44 H 6.467542 4.458241 4.880705 7.254567 7.021164 45 H 6.338579 6.920429 8.607293 6.861683 4.845988 46 H 4.582738 5.062540 6.147615 4.727545 3.726323 47 H 8.289240 8.741998 10.415479 8.629901 6.866074 48 H 7.054312 7.379577 8.512981 7.064479 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630498 6.796655 0.000000 19 C 1.383863 2.783039 7.992240 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512031 4.146744 6.838806 4.231518 4.779837 22 C 6.655485 7.280578 1.367523 8.010894 8.550741 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900459 7.769712 1.475712 9.253984 9.142555 25 C 4.684218 4.172526 7.311520 5.295706 4.835366 26 C 9.124039 9.134248 2.510026 10.489318 10.501496 27 C 8.073581 7.529094 2.484007 9.380062 8.907227 28 C 10.313297 10.122983 3.780484 11.671272 11.503098 29 C 9.392349 8.694616 3.763632 10.680612 10.061099 30 C 10.434852 9.928077 4.269693 11.759585 11.305321 31 C 11.782577 11.147449 5.704861 13.092294 12.514230 32 H 2.751664 3.850948 4.310082 3.981708 4.821164 33 H 4.138221 4.472346 3.619467 5.461279 5.724319 34 H 2.923703 4.160187 4.698450 4.202707 5.157788 35 H 4.564607 3.834070 4.109979 5.586499 4.990254 36 H 3.376041 3.006304 5.356501 4.162984 3.855169 37 H 4.557570 4.631630 4.321696 5.526000 5.585402 38 H 3.997471 2.872516 4.912977 5.045494 4.186860 39 H 3.350781 1.082977 6.587298 3.865981 2.145394 40 H 2.151584 3.865424 8.647363 1.082440 3.409944 41 H 3.839248 2.163307 8.901992 3.399854 1.083114 42 H 3.413247 4.633339 7.090274 4.059833 5.146829 43 H 7.572761 8.317648 2.212349 8.917906 9.574970 44 H 5.568692 4.711564 8.037490 6.063701 5.265602 45 H 9.261985 9.535342 2.740332 10.627870 10.875430 46 H 7.296596 6.558269 2.673215 8.560916 7.928048 47 H 11.252677 11.158000 4.654811 12.618306 12.535832 48 H 9.717665 8.765322 4.630805 10.952083 10.099495 21 22 23 24 25 21 C 0.000000 22 C 6.887650 0.000000 23 C 4.793456 8.844206 0.000000 24 C 7.842680 2.537909 9.783347 0.000000 25 C 2.091263 7.715980 5.337624 8.015521 0.000000 26 C 8.968341 3.031606 11.090590 1.400527 9.218739 27 C 7.911515 3.763484 9.721500 1.400276 7.722539 28 C 9.998739 4.411699 12.189115 2.421695 10.037675 29 C 9.059248 4.946480 10.951837 2.422008 8.677720 30 C 10.040640 5.207963 12.127606 2.794166 9.793306 31 C 11.272606 6.619176 13.399297 4.229356 10.873847 32 H 4.832716 4.221127 4.846491 5.693969 5.970460 33 H 3.238990 3.841477 6.110580 4.617081 3.884517 34 H 2.644548 4.518946 5.146543 5.956956 4.136226 35 H 6.343378 4.880552 5.735458 4.918465 6.513519 36 H 6.019931 5.791785 4.337655 6.413282 6.495700 37 H 6.910564 4.657058 5.955724 5.393456 7.551915 38 H 3.704740 5.656203 5.087460 5.588544 3.184607 39 H 4.596140 7.261510 3.369174 7.389679 4.183253 40 H 4.721936 8.516109 2.161383 9.973623 6.026184 41 H 5.584345 9.420553 2.144243 9.811923 5.309292 42 H 1.080325 6.935342 4.875549 8.213274 3.150623 43 H 7.626655 1.079884 9.814448 2.942687 8.520553 44 H 3.135518 8.553111 5.900932 8.605638 1.080409 45 H 9.184062 2.744607 11.344265 2.162193 9.659230 46 H 7.221740 4.025473 8.807196 2.146568 6.913622 47 H 10.898888 5.074872 13.184651 3.404355 11.000222 48 H 9.326612 5.884772 11.093079 3.404982 8.707136 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803862 6.149264 8.073752 7.527732 8.391017 33 H 5.757239 4.827871 6.831820 6.066433 6.965076 34 H 7.023124 6.362171 8.230357 7.672236 8.516986 35 H 6.212291 4.762105 7.163632 5.942668 7.048662 36 H 7.669795 6.422910 8.738828 7.661578 8.736424 37 H 6.492546 5.654594 7.606974 6.901225 7.786393 38 H 6.948020 5.177585 7.789638 6.253890 7.489185 39 H 8.782716 6.971055 9.663699 8.043913 9.336453 40 H 11.150945 10.207267 12.381630 11.535074 12.558637 41 H 11.193665 9.449168 12.122513 10.524421 11.819335 42 H 9.270603 8.448129 10.383196 9.653483 10.557801 43 H 2.929505 4.299338 4.257941 5.300046 5.282925 44 H 9.812603 8.162118 10.524256 8.998191 10.153017 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279444 3.311497 0.000000 34 H 9.881280 2.593543 1.778255 0.000000 35 H 8.298008 3.058455 4.283617 4.731033 0.000000 36 H 10.024117 2.492618 4.743879 4.530637 1.775885 37 H 9.105294 2.474387 4.898077 4.856640 1.774421 38 H 8.656174 4.034877 2.572566 3.479094 3.481421 39 H 10.486857 4.306815 4.508514 4.617309 3.519993 40 H 13.918058 4.511801 6.141404 4.678095 6.462060 41 H 12.964688 5.797138 6.571475 6.157614 5.546166 42 H 11.838011 4.756413 3.632105 2.540627 6.742260 43 H 6.622847 5.156465 4.671854 5.293195 5.938655 44 H 11.138379 6.907504 4.774780 5.187891 7.120398 45 H 4.583639 6.828265 6.011961 7.076039 6.644583 46 H 4.597385 5.589705 4.282862 5.827200 3.960489 47 H 2.675786 8.947620 7.746407 9.088389 8.163723 48 H 2.675809 8.059883 6.517176 8.175301 6.187960 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979982 4.815647 0.000000 39 H 3.152209 4.691211 2.393736 0.000000 40 H 4.970877 6.179648 6.022948 4.948343 0.000000 41 H 4.520055 6.286702 4.733835 2.493972 4.298048 42 H 6.246008 7.042923 4.522099 5.254200 4.318616 43 H 6.830374 5.623678 6.644688 8.319345 9.355841 44 H 7.183413 8.308059 3.708462 4.557875 6.825095 45 H 7.949737 6.655233 7.499997 9.294446 11.201732 46 H 5.631371 5.100094 4.219009 5.944183 9.440425 47 H 9.706778 8.492954 8.835910 10.724544 13.291407 48 H 7.931965 7.348915 6.309268 8.009169 11.863827 41 42 43 44 45 41 H 0.000000 42 H 6.042051 0.000000 43 H 10.463756 7.606380 0.000000 44 H 5.539901 4.166540 9.360669 0.000000 45 H 11.637187 9.364419 2.295312 10.334820 0.000000 46 H 8.426023 7.827605 4.765945 7.323131 4.294904 47 H 13.175539 11.236744 4.714735 11.497054 2.454856 48 H 10.459983 10.014425 6.315977 8.904395 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833757 0.0627196 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9419537547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8998364707 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-30033.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 3.66D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3368 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1629 979. Error on total polarization charges = 0.01032 SCF Done: E(RwB97XD) = -1794.99600464 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 0.000000501 -0.000003285 -0.000002263 2 9 0.000000370 -0.000002241 -0.000000395 3 9 -0.000000319 0.000001980 0.000000454 4 8 -0.000000299 0.000001535 0.000000556 5 7 0.000000417 -0.000000972 0.000003258 6 7 0.000000270 -0.000000187 -0.000001660 7 7 -0.000000370 0.000000395 0.000004123 8 7 0.000000132 -0.000000797 0.000005381 9 7 -0.000000186 0.000001964 -0.000000629 10 6 -0.000000031 0.000000182 0.000000219 11 6 -0.000000006 -0.000000228 -0.000001831 12 6 0.000000295 -0.000001298 0.000001614 13 6 -0.000000064 0.000000602 0.000000255 14 6 -0.000000261 0.000001210 -0.000003090 15 6 -0.000000070 -0.000001572 -0.000001680 16 6 0.000000088 -0.000000588 0.000000018 17 6 -0.000000412 0.000002379 0.000000566 18 6 0.000000375 -0.000001431 -0.000001614 19 6 0.000000043 -0.000000153 0.000000024 20 6 -0.000000493 0.000002843 0.000000655 21 6 0.000000426 -0.000001640 0.000004142 22 6 0.000000542 -0.000003364 -0.000002407 23 6 -0.000000275 0.000001603 0.000000374 24 6 -0.000000014 -0.000000798 -0.000001565 25 6 0.000000204 0.000000889 0.000005700 26 6 0.000000182 -0.000001767 -0.000002076 27 6 -0.000000113 0.000000897 -0.000000756 28 6 0.000000177 -0.000001071 -0.000001869 29 6 -0.000000284 0.000001616 -0.000000490 30 6 0.000000016 0.000000662 -0.000001087 31 6 -0.000000610 0.000001224 -0.000000595 32 1 0.000000227 -0.000001365 -0.000002147 33 1 0.000000345 -0.000001521 0.000001640 34 1 0.000000462 -0.000002556 0.000001102 35 1 -0.000000423 0.000002161 -0.000002729 36 1 -0.000000397 0.000001739 -0.000003045 37 1 -0.000000209 0.000000697 -0.000004398 38 1 -0.000000284 0.000001821 0.000001857 39 1 -0.000000507 0.000003390 0.000000777 40 1 0.000000201 -0.000001159 -0.000000188 41 1 -0.000000698 0.000004185 0.000000944 42 1 0.000000569 -0.000002858 0.000003776 43 1 0.000000698 -0.000004371 -0.000002320 44 1 -0.000000167 0.000001614 0.000006537 45 1 0.000000491 -0.000003126 -0.000002588 46 1 -0.000000277 0.000001698 -0.000000436 47 1 0.000000259 -0.000001890 -0.000002149 48 1 -0.000000520 0.000002953 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006537 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 0.000000411 RMS 0.000000100 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= -1.64D-11 DEPred=-9.36D-12 R= 1.75D+00 Trust test= 1.75D+00 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00314 0.00406 0.00465 0.00533 0.00738 Eigenvalues --- 0.00848 0.01043 0.01217 0.01509 0.01561 Eigenvalues --- 0.01725 0.01871 0.02018 0.02100 0.02129 Eigenvalues --- 0.02152 0.02168 0.02188 0.02198 0.02210 Eigenvalues --- 0.02214 0.02224 0.02247 0.02256 0.02265 Eigenvalues --- 0.02278 0.02285 0.02314 0.02403 0.02485 Eigenvalues --- 0.02517 0.02726 0.03593 0.03787 0.04076 Eigenvalues --- 0.05102 0.05210 0.05433 0.05571 0.05630 Eigenvalues --- 0.05701 0.06020 0.06450 0.06577 0.07287 Eigenvalues --- 0.08230 0.08437 0.08510 0.09338 0.12386 Eigenvalues --- 0.14667 0.15186 0.15535 0.15916 0.15984 Eigenvalues --- 0.15994 0.16002 0.16008 0.16010 0.16016 Eigenvalues --- 0.16044 0.16113 0.16204 0.16504 0.17016 Eigenvalues --- 0.17866 0.19727 0.21881 0.22184 0.22357 Eigenvalues --- 0.22877 0.23242 0.23282 0.24100 0.24120 Eigenvalues --- 0.24674 0.24880 0.25012 0.25258 0.25356 Eigenvalues --- 0.25849 0.25898 0.26454 0.27283 0.27974 Eigenvalues --- 0.28808 0.29537 0.30182 0.31649 0.31897 Eigenvalues --- 0.32727 0.33253 0.33737 0.34509 0.34525 Eigenvalues --- 0.34598 0.34718 0.34887 0.35033 0.35266 Eigenvalues --- 0.35492 0.35499 0.35582 0.35618 0.35673 Eigenvalues --- 0.35758 0.35804 0.36068 0.36083 0.36588 Eigenvalues --- 0.37180 0.40779 0.41865 0.42369 0.42735 Eigenvalues --- 0.42996 0.43740 0.44339 0.46093 0.46670 Eigenvalues --- 0.46779 0.47053 0.47652 0.47884 0.48043 Eigenvalues --- 0.48575 0.49283 0.50077 0.50779 0.52345 Eigenvalues --- 0.52602 0.53893 0.55715 0.56573 0.61423 Eigenvalues --- 0.64122 0.69594 1.36421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-2.25934758D-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= 3.13903559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006677 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 3.29769 -0.00000 0.00000 -0.00000 -0.00000 3.29769 R2 3.24196 0.00000 0.00000 0.00000 0.00000 3.24196 R3 2.55541 -0.00000 0.00000 0.00000 0.00000 2.55541 R4 2.53429 -0.00000 0.00000 -0.00000 -0.00000 2.53429 R5 2.65830 0.00000 0.00000 0.00000 0.00000 2.65830 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73937 0.00000 0.00000 0.00000 0.00000 2.73937 R9 2.53317 0.00000 0.00000 0.00000 0.00000 2.53317 R10 2.45175 0.00000 0.00000 0.00000 0.00000 2.45175 R11 2.60646 -0.00000 0.00000 -0.00000 -0.00000 2.60646 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50123 0.00000 0.00000 -0.00000 -0.00000 2.50123 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19206 0.00000 0.00000 0.00000 0.00000 2.19206 R16 2.94491 -0.00000 0.00000 -0.00000 -0.00000 2.94491 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 2.89532 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84880 -0.00000 0.00000 -0.00000 -0.00000 2.84880 R21 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 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 2.61512 -0.00000 0.00000 -0.00000 -0.00000 2.61512 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 2.58424 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 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 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 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 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 2.04896 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 2.04745 R47 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64436 -0.00000 0.00000 0.00000 0.00000 2.64436 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 A1 1.56198 -0.00000 0.00000 -0.00000 -0.00000 1.56198 A2 1.87496 0.00000 0.00000 0.00000 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0.00933 -0.00000 0.00000 -0.00000 -0.00000 0.00933 D104 -3.11917 0.00000 0.00000 0.00001 0.00001 -3.11916 D105 3.13281 -0.00000 0.00000 0.00000 0.00000 3.13281 D106 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00623 D107 -0.00719 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13695 0.00000 0.00000 -0.00000 -0.00000 3.13695 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14011 D111 3.12347 -0.00000 0.00000 -0.00000 -0.00000 3.12347 D112 -0.01142 -0.00000 0.00000 -0.00000 -0.00000 -0.01142 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 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D116 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 D117 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13379 -0.00000 0.00000 -0.00000 -0.00000 3.13379 D120 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 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 0.000067 0.000004 NO Predicted change in Energy=-7.960615D-11 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) 1.7451 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7156 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3523 -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) 89.495 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.4271 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1785 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4945 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9306 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.8558 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6844 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6297 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.4631 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.958 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5396 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.2927 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4786 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.0713 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.4456 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.3398 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.3434 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.3489 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.7513 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.3889 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.6981 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.6787 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.6024 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.8863 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.6505 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2682 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.8814 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.725 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.3926 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.3377 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5019 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9199 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8723 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.7468 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.4133 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.7775 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.0853 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.1348 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3025 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.0185 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6781 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.1871 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.0379 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.7736 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.8072 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8231 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3649 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2574 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9901 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7524 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.39 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.4686 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.1414 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4413 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6954 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.862 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.0629 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.9441 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9874 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5022 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4035 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0943 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5203 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4474 -DE/DX = 0.0 ! ! A65 A(26,24,27) 119.0323 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7425 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.677 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5797 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.7358 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4243 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8358 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.7505 -DE/DX = 0.0 ! ! A73 A(24,27,46) 119.044 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2054 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.6638 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.266 -DE/DX = 0.0 ! ! A77 A(30,28,47) 120.0691 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.6496 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3144 -DE/DX = 0.0 ! ! A80 A(30,29,48) 120.036 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.1661 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.889 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.9448 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9969 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9663 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3938 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 179.8497 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.303 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 178.9054 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -162.8962 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -43.3918 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 77.6866 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 174.0316 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.564 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.899 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.6386 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 178.8488 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 113.0615 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -127.4009 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.1907 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.9175 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.4559 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -173.5489 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 6.8245 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3645 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -179.7947 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.1237 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.1302 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.044 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.6515 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.8235 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5693 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4825 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8285 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.7691 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.6569 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.1354 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.4176 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.9915 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.2162 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.324 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.25 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.0423 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 70.4867 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -48.9261 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -169.6592 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -171.7825 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 68.8047 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -51.9284 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -50.8775 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -170.2903 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 68.9766 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.9779 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.6546 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 65.8293 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.5382 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -55.5629 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.0696 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.0888 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.368 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.9846 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.4491 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.0941 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.4774 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.9991 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5441 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.0726 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.5837 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -70.0252 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.3862 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 55.0049 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -5.9991 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.3921 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.2577 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.3878 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.905 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2595 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.4972 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.929 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1583 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4156 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.8182 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.094 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1652 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.747 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0266 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9535 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5933 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3868 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.173 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -178.9536 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.3612 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.2347 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -167.6628 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 12.4305 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 13.1782 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -166.7285 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9806 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0388 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0691 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.9503 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8891 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1304 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1305 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8499 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.3726 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.378 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.5345 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.7149 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.4968 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.3571 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.4122 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.7338 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2995 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9153 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 178.9617 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6542 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0573 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8273 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9096 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.025 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0636 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9002 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.553 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2836 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.184 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9796 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9311 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0946 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763095 -1.701435 2.596207 2 9 0 -3.549693 -0.999429 1.766633 3 9 0 -6.991877 -0.956871 -1.398866 4 8 0 -0.814832 0.236328 -1.265767 5 7 0 -2.119048 2.019093 0.700584 6 7 0 1.555736 -1.052741 0.249910 7 7 0 -1.848850 2.725706 -0.421711 8 7 0 -3.658632 3.572115 0.623471 9 7 0 8.633003 0.990640 -1.670360 10 6 0 -1.514116 -0.222438 -0.134670 11 6 0 -0.878728 -1.580942 0.288761 12 6 0 -1.367042 0.817484 1.003891 13 6 0 -2.998752 -0.433056 -0.467700 14 6 0 -0.818898 -2.561914 -0.886640 15 6 0 0.489461 -1.408495 0.897810 16 6 0 -3.943045 -0.805906 0.487398 17 6 0 -3.470902 -0.247732 -1.767057 18 6 0 2.658963 -0.984295 1.074906 19 6 0 -5.286150 -0.988203 0.208263 20 6 0 -4.810069 -0.420032 -2.100272 21 6 0 -3.203626 2.529741 1.300466 22 6 0 2.417498 -1.300427 2.383292 23 6 0 -5.695415 -0.787363 -1.100582 24 6 0 3.954000 -0.573951 0.498518 25 6 0 -2.799188 3.644532 -0.422048 26 6 0 5.152191 -0.726455 1.207431 27 6 0 3.990398 -0.017008 -0.785719 28 6 0 6.357597 -0.323685 0.655670 29 6 0 5.190413 0.387263 -1.349041 30 6 0 6.379633 0.236304 -0.627160 31 6 0 7.625815 0.653202 -1.204222 32 1 0 -1.530260 -1.997723 1.061589 33 1 0 -0.312871 1.081545 1.107267 34 1 0 -1.734984 0.429372 1.952522 35 1 0 -0.160210 -2.178890 -1.666833 36 1 0 -1.815024 -2.714672 -1.308650 37 1 0 -0.436371 -3.527145 -0.546783 38 1 0 -1.012602 1.183156 -1.366223 39 1 0 -2.758067 0.032912 -2.532526 40 1 0 -5.983067 -1.274488 0.985453 41 1 0 -5.163980 -0.273736 -3.113426 42 1 0 -3.612946 2.120628 2.212708 43 1 0 3.102399 -1.307230 3.218166 44 1 0 -2.866854 4.390496 -1.200663 45 1 0 5.152721 -1.174082 2.194981 46 1 0 3.064099 0.097045 -1.336038 47 1 0 7.280618 -0.446550 1.210569 48 1 0 5.210059 0.820147 -2.342733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447600 0.000000 3 F 8.755260 4.676626 0.000000 4 O 4.599960 4.266382 6.292641 0.000000 5 N 5.073704 3.506377 6.083462 2.957325 0.000000 6 N 2.560116 5.326227 8.705707 3.094926 4.810749 7 N 5.960677 4.643097 6.400542 2.824647 1.353460 8 N 7.159169 4.713566 5.975959 4.773248 2.188183 9 N 9.348065 12.813718 15.748123 9.486531 11.058286 10 C 3.851080 2.891754 5.669519 1.406714 2.467398 11 C 2.834504 3.107462 6.372452 2.392302 3.829914 12 C 3.663046 2.940563 6.368700 2.407079 1.449611 13 C 5.014759 2.369928 4.133583 2.419605 2.855135 14 C 3.920886 4.115636 6.398767 2.823811 5.019491 15 C 1.745063 4.151741 7.838948 3.014579 4.311795 16 C 5.234196 1.352264 3.588337 3.734376 3.369426 17 C 6.251245 3.613616 3.610499 2.745963 3.613206 18 C 2.534357 6.247090 9.962882 4.363018 5.655957 19 C 6.542503 2.333222 2.343790 4.864661 4.395082 20 C 7.399937 4.108187 2.353817 4.133899 4.586471 21 C 5.942783 3.576606 5.813235 4.189467 1.340495 22 C 1.715573 6.006516 10.146876 5.111282 5.867791 23 C 7.497609 3.587480 1.341089 4.989521 4.889866 24 C 3.981633 7.621979 11.115706 5.148885 6.606559 25 C 7.097823 5.188444 6.301248 4.033037 2.089244 26 C 4.705682 8.724105 12.422732 6.530622 7.788828 27 C 4.968924 8.020762 11.039459 4.835790 6.609095 28 C 6.079666 9.992261 13.521483 7.446427 8.794552 29 C 6.287192 9.381886 12.256320 6.007718 7.764795 30 C 6.759470 10.288285 13.446802 7.222752 8.784579 31 C 8.190513 11.681145 14.707384 8.451160 10.022789 32 H 2.775305 2.360463 6.080006 3.304453 4.075758 33 H 3.334611 3.904130 7.419229 2.568589 2.075250 34 H 3.345903 2.317153 6.386580 3.352810 2.059628 35 H 4.387935 4.966731 6.945273 2.534296 5.202381 36 H 4.787615 3.925367 5.467889 3.116187 5.151503 37 H 3.827574 4.629689 7.092744 3.850182 5.928582 38 H 5.212947 4.584244 6.350788 0.972465 2.488916 39 H 6.458363 4.491678 4.493329 2.328565 3.847890 40 H 6.948922 2.570449 2.608363 5.836198 5.085220 41 H 8.352752 5.191101 2.597613 4.752799 5.392156 42 H 5.822797 3.152417 5.825087 4.845598 2.128041 43 H 2.452463 6.815572 11.105591 6.150848 6.683274 44 H 8.043904 6.190509 6.756436 4.633805 3.130097 45 H 4.439358 8.714700 12.667051 7.041145 8.081350 46 H 4.898133 7.387223 10.111248 3.882066 5.891274 47 H 6.780327 10.858661 14.518047 8.493225 9.731043 48 H 7.108235 9.845355 12.366727 6.148172 8.025899 6 7 8 9 10 6 N 0.000000 7 N 5.130199 0.000000 8 N 6.979862 2.254800 0.000000 9 N 7.612526 10.697608 12.767536 0.000000 10 C 3.203326 2.980938 4.424066 10.334115 0.000000 11 C 2.491409 4.471367 5.864631 10.046104 1.558379 12 C 3.550895 2.430183 3.603345 10.352898 1.548996 13 C 4.652132 3.361869 4.203271 11.780111 1.536037 14 C 3.034507 5.407022 6.926098 10.127847 2.553808 15 C 1.297412 4.929549 6.487559 8.869533 2.546973 16 C 5.509439 4.205284 4.389359 12.885670 2.574316 17 C 5.475700 3.644495 4.510111 12.167475 2.548399 18 C 1.379280 6.026969 7.802351 6.864839 4.411133 19 C 6.842317 5.099512 4.859806 14.184070 3.864225 20 C 6.815214 4.634874 4.968081 13.523720 3.842647 21 C 6.048914 2.199934 1.323592 12.300423 3.533913 22 C 2.314152 6.502270 7.984860 7.766182 4.791637 23 C 7.380613 5.253435 5.111349 14.449550 4.328439 24 C 2.458194 6.738518 8.669351 5.389345 5.515867 25 C 6.440594 1.321886 1.355359 11.802390 4.085027 26 C 3.736013 7.974089 9.820861 4.831786 6.818718 27 C 2.841276 6.461563 8.565937 4.832362 5.546688 28 C 4.873811 8.820732 10.747239 3.509321 7.911938 29 C 4.223877 7.475258 9.609354 3.509806 6.840844 30 C 5.069603 8.599260 10.651690 2.595181 7.922391 31 C 6.470750 9.730205 11.798274 1.159990 9.243865 32 H 3.327940 4.961095 5.978713 10.940100 2.140779 33 H 2.963432 2.720343 4.198942 9.367611 2.164664 34 H 3.990536 3.305011 3.917095 10.997065 2.197729 35 H 2.808307 5.334500 7.110451 9.347006 2.829892 36 H 4.068556 5.512307 6.830496 11.091503 2.771283 37 H 3.275040 6.411622 7.883652 10.194427 3.500352 38 H 3.769281 1.992705 4.082583 9.652319 1.934924 39 H 5.246855 3.540248 4.826727 11.463727 2.713361 40 H 7.577845 5.922281 5.387355 15.027097 4.725781 41 H 7.554698 5.218435 5.569653 13.929746 4.711382 42 H 6.374803 3.227741 2.152807 12.896447 3.924949 43 H 3.356706 7.350384 8.732239 7.730813 5.807797 44 H 7.161863 2.101101 2.150378 12.001098 4.923961 45 H 4.091006 8.430743 10.130941 5.633760 7.125982 46 H 2.472326 5.646496 7.817346 5.650042 4.743986 47 H 5.836489 9.801772 11.668828 3.492021 8.899845 48 H 4.856294 7.559741 9.748096 3.492520 7.153814 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526732 2.528222 0.000000 14 C 1.532140 3.910869 3.075599 0.000000 15 C 1.507521 2.900489 3.870882 2.495283 0.000000 16 C 3.167046 3.088357 1.393887 3.838209 4.492067 17 C 3.566960 3.638552 1.394847 3.628181 4.912572 18 C 3.672774 4.411368 5.890096 4.293257 2.217667 19 C 4.447829 4.387817 2.448940 4.861247 5.831792 20 C 4.744537 4.798094 2.438510 4.689350 6.168515 21 C 4.829742 2.528403 3.456378 6.032852 5.413938 22 C 3.915464 4.550938 6.181929 4.770541 2.436321 23 C 5.075482 5.073377 2.792502 5.193768 6.529324 24 C 4.940981 5.523132 7.020982 5.352683 3.585935 25 C 5.612396 3.475132 4.082723 6.531260 6.171735 26 C 6.160039 6.702654 8.326464 6.588470 4.722509 27 C 5.225781 5.709750 7.008741 5.442064 4.126387 28 C 7.353892 7.816238 9.424181 7.674012 5.972476 29 C 6.587161 6.980085 8.277204 6.709938 5.511083 30 C 7.538243 7.937826 9.403594 7.727626 6.302779 31 C 8.918949 9.261438 10.705318 9.041626 7.719889 32 H 1.093373 2.820524 2.635029 2.149406 2.110281 33 H 2.842355 1.091646 3.462440 4.184079 2.624483 34 H 2.746386 1.088997 2.863279 4.224671 3.072186 35 H 2.167523 4.191356 3.541634 1.090540 2.755535 36 H 2.171110 4.245546 2.704475 1.092564 3.447494 37 H 2.163683 4.706011 4.018139 1.092475 2.726297 38 H 3.224458 2.424207 2.713719 3.780617 3.754823 39 H 3.754477 3.880302 2.130390 3.633516 4.938755 40 H 5.160772 5.067975 3.424295 5.641883 6.474508 41 H 5.625571 5.706119 3.422494 5.392038 7.024179 42 H 4.987899 2.864176 3.752748 6.272070 5.568968 43 H 4.950324 5.421561 7.181492 5.813796 3.495962 44 H 6.467542 4.458241 4.880705 7.254567 7.021164 45 H 6.338579 6.920429 8.607293 6.861683 4.845988 46 H 4.582738 5.062540 6.147615 4.727545 3.726323 47 H 8.289240 8.741998 10.415479 8.629901 6.866074 48 H 7.054312 7.379577 8.512981 7.064479 6.144267 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630498 6.796655 0.000000 19 C 1.383863 2.783039 7.992240 0.000000 20 C 2.756205 1.390714 8.135514 2.424625 0.000000 21 C 3.512031 4.146744 6.838806 4.231518 4.779837 22 C 6.655485 7.280578 1.367523 8.010894 8.550741 23 C 2.364916 2.384082 8.635228 1.385969 1.384973 24 C 7.900459 7.769712 1.475712 9.253984 9.142555 25 C 4.684218 4.172526 7.311520 5.295706 4.835366 26 C 9.124039 9.134248 2.510026 10.489318 10.501496 27 C 8.073581 7.529094 2.484007 9.380062 8.907227 28 C 10.313297 10.122983 3.780484 11.671272 11.503098 29 C 9.392349 8.694616 3.763632 10.680612 10.061099 30 C 10.434852 9.928077 4.269693 11.759585 11.305321 31 C 11.782577 11.147449 5.704861 13.092294 12.514230 32 H 2.751664 3.850948 4.310082 3.981708 4.821164 33 H 4.138221 4.472346 3.619467 5.461279 5.724319 34 H 2.923703 4.160187 4.698450 4.202707 5.157788 35 H 4.564607 3.834070 4.109979 5.586499 4.990254 36 H 3.376041 3.006304 5.356501 4.162984 3.855169 37 H 4.557570 4.631630 4.321696 5.526000 5.585402 38 H 3.997471 2.872516 4.912977 5.045494 4.186860 39 H 3.350781 1.082977 6.587298 3.865981 2.145394 40 H 2.151584 3.865424 8.647363 1.082440 3.409944 41 H 3.839248 2.163307 8.901992 3.399854 1.083114 42 H 3.413247 4.633339 7.090274 4.059833 5.146829 43 H 7.572761 8.317648 2.212349 8.917906 9.574970 44 H 5.568692 4.711564 8.037490 6.063701 5.265602 45 H 9.261985 9.535342 2.740332 10.627870 10.875430 46 H 7.296596 6.558269 2.673215 8.560916 7.928048 47 H 11.252677 11.158000 4.654811 12.618306 12.535832 48 H 9.717665 8.765322 4.630805 10.952083 10.099495 21 22 23 24 25 21 C 0.000000 22 C 6.887650 0.000000 23 C 4.793456 8.844206 0.000000 24 C 7.842680 2.537909 9.783347 0.000000 25 C 2.091263 7.715980 5.337624 8.015521 0.000000 26 C 8.968341 3.031606 11.090590 1.400527 9.218739 27 C 7.911515 3.763484 9.721500 1.400276 7.722539 28 C 9.998739 4.411699 12.189115 2.421695 10.037675 29 C 9.059248 4.946480 10.951837 2.422008 8.677720 30 C 10.040640 5.207963 12.127606 2.794166 9.793306 31 C 11.272606 6.619176 13.399297 4.229356 10.873847 32 H 4.832716 4.221127 4.846491 5.693969 5.970460 33 H 3.238990 3.841477 6.110580 4.617081 3.884517 34 H 2.644548 4.518946 5.146543 5.956956 4.136226 35 H 6.343378 4.880552 5.735458 4.918465 6.513519 36 H 6.019931 5.791785 4.337655 6.413282 6.495700 37 H 6.910564 4.657058 5.955724 5.393456 7.551915 38 H 3.704740 5.656203 5.087460 5.588544 3.184607 39 H 4.596140 7.261510 3.369174 7.389679 4.183253 40 H 4.721936 8.516109 2.161383 9.973623 6.026184 41 H 5.584345 9.420553 2.144243 9.811923 5.309292 42 H 1.080325 6.935342 4.875549 8.213274 3.150623 43 H 7.626655 1.079884 9.814448 2.942687 8.520553 44 H 3.135518 8.553111 5.900932 8.605638 1.080409 45 H 9.184062 2.744607 11.344265 2.162193 9.659230 46 H 7.221740 4.025473 8.807196 2.146568 6.913622 47 H 10.898888 5.074872 13.184651 3.404355 11.000222 48 H 9.326612 5.884772 11.093079 3.404982 8.707136 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788419 0.000000 29 C 2.788795 1.385930 2.426238 0.000000 30 C 2.408162 2.407852 1.399902 1.399337 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803862 6.149264 8.073752 7.527732 8.391017 33 H 5.757239 4.827871 6.831820 6.066433 6.965076 34 H 7.023124 6.362171 8.230357 7.672236 8.516986 35 H 6.212291 4.762105 7.163632 5.942668 7.048662 36 H 7.669795 6.422910 8.738828 7.661578 8.736424 37 H 6.492546 5.654594 7.606974 6.901225 7.786393 38 H 6.948020 5.177585 7.789638 6.253890 7.489185 39 H 8.782716 6.971055 9.663699 8.043913 9.336453 40 H 11.150945 10.207267 12.381630 11.535074 12.558637 41 H 11.193665 9.449168 12.122513 10.524421 11.819335 42 H 9.270603 8.448129 10.383196 9.653483 10.557801 43 H 2.929505 4.299338 4.257941 5.300046 5.282925 44 H 9.812603 8.162118 10.524256 8.998191 10.153017 45 H 1.084263 3.402115 2.131756 3.872894 3.385112 46 H 3.392273 1.083462 3.871827 2.146068 3.393327 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279444 3.311497 0.000000 34 H 9.881280 2.593543 1.778255 0.000000 35 H 8.298008 3.058455 4.283617 4.731033 0.000000 36 H 10.024117 2.492618 4.743879 4.530637 1.775885 37 H 9.105294 2.474387 4.898077 4.856640 1.774421 38 H 8.656174 4.034877 2.572566 3.479094 3.481421 39 H 10.486857 4.306815 4.508514 4.617309 3.519993 40 H 13.918058 4.511801 6.141404 4.678095 6.462060 41 H 12.964688 5.797138 6.571475 6.157614 5.546166 42 H 11.838011 4.756413 3.632105 2.540627 6.742260 43 H 6.622847 5.156465 4.671854 5.293195 5.938655 44 H 11.138379 6.907504 4.774780 5.187891 7.120398 45 H 4.583639 6.828265 6.011961 7.076039 6.644583 46 H 4.597385 5.589705 4.282862 5.827200 3.960489 47 H 2.675786 8.947620 7.746407 9.088389 8.163723 48 H 2.675809 8.059883 6.517176 8.175301 6.187960 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979982 4.815647 0.000000 39 H 3.152209 4.691211 2.393736 0.000000 40 H 4.970877 6.179648 6.022948 4.948343 0.000000 41 H 4.520055 6.286702 4.733835 2.493972 4.298048 42 H 6.246008 7.042923 4.522099 5.254200 4.318616 43 H 6.830374 5.623678 6.644688 8.319345 9.355841 44 H 7.183413 8.308059 3.708462 4.557875 6.825095 45 H 7.949737 6.655233 7.499997 9.294446 11.201732 46 H 5.631371 5.100094 4.219009 5.944183 9.440425 47 H 9.706778 8.492954 8.835910 10.724544 13.291407 48 H 7.931965 7.348915 6.309268 8.009169 11.863827 41 42 43 44 45 41 H 0.000000 42 H 6.042051 0.000000 43 H 10.463756 7.606380 0.000000 44 H 5.539901 4.166540 9.360669 0.000000 45 H 11.637187 9.364419 2.295312 10.334820 0.000000 46 H 8.426023 7.827605 4.765945 7.323131 4.294904 47 H 13.175539 11.236744 4.714735 11.497054 2.454856 48 H 10.459983 10.014425 6.315977 8.904395 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833757 0.0627196 0.0596628 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08839 -24.85696 -24.84646 -19.27791 -14.55684 Alpha occ. eigenvalues -- -14.49436 -14.46439 -14.46244 -14.45658 -10.40441 Alpha occ. eigenvalues -- -10.40044 -10.38853 -10.37845 -10.37814 -10.35976 Alpha occ. eigenvalues -- -10.35689 -10.35493 -10.35260 -10.35104 -10.34137 Alpha occ. eigenvalues -- -10.33733 -10.33071 -10.33025 -10.32941 -10.32470 Alpha occ. eigenvalues -- -10.32202 -10.32188 -10.32006 -10.31786 -10.31459 Alpha occ. eigenvalues -- -10.29179 -8.10801 -6.05705 -6.05338 -6.05041 Alpha occ. eigenvalues -- -1.34363 -1.33642 -1.20227 -1.14345 -1.08223 Alpha occ. eigenvalues -- -1.02021 -1.01913 -0.98447 -0.98356 -0.95884 Alpha occ. eigenvalues -- -0.92930 -0.91075 -0.90154 -0.87438 -0.86835 Alpha occ. eigenvalues -- -0.86678 -0.84670 -0.82983 -0.77250 -0.75539 Alpha occ. eigenvalues -- -0.73705 -0.73623 -0.73453 -0.72347 -0.70350 Alpha occ. eigenvalues -- -0.69652 -0.68334 -0.66115 -0.65501 -0.64109 Alpha occ. eigenvalues -- -0.63588 -0.63137 -0.61362 -0.61003 -0.59136 Alpha occ. eigenvalues -- -0.58654 -0.57779 -0.56947 -0.56605 -0.56036 Alpha occ. eigenvalues -- -0.55651 -0.54784 -0.54001 -0.53729 -0.53085 Alpha occ. eigenvalues -- -0.52685 -0.52430 -0.52205 -0.51894 -0.51291 Alpha occ. eigenvalues -- -0.50290 -0.49420 -0.48995 -0.47961 -0.47680 Alpha occ. eigenvalues -- -0.46540 -0.46320 -0.45791 -0.45380 -0.45011 Alpha occ. eigenvalues -- -0.44892 -0.44615 -0.44333 -0.44052 -0.43193 Alpha occ. eigenvalues -- -0.42281 -0.41302 -0.38804 -0.37997 -0.37771 Alpha occ. eigenvalues -- -0.37538 -0.36362 -0.35891 -0.35429 -0.34952 Alpha occ. eigenvalues -- -0.34182 -0.32667 -0.30303 Alpha virt. eigenvalues -- -0.00103 0.03781 0.05122 0.05328 0.06211 Alpha virt. eigenvalues -- 0.06859 0.08517 0.10506 0.11032 0.11668 Alpha virt. eigenvalues -- 0.15647 0.16270 0.17412 0.18090 0.18174 Alpha virt. eigenvalues -- 0.19778 0.20208 0.20688 0.21162 0.22277 Alpha virt. eigenvalues -- 0.22293 0.22889 0.22984 0.23338 0.24271 Alpha virt. eigenvalues -- 0.24714 0.24962 0.25103 0.25822 0.26020 Alpha virt. eigenvalues -- 0.26512 0.27430 0.27837 0.28268 0.28723 Alpha virt. eigenvalues -- 0.29264 0.29732 0.30066 0.31124 0.32125 Alpha virt. eigenvalues -- 0.32782 0.33029 0.33576 0.34487 0.34932 Alpha virt. eigenvalues -- 0.36505 0.37561 0.37969 0.37994 0.39810 Alpha virt. eigenvalues -- 0.40473 0.41027 0.42072 0.43004 0.44433 Alpha virt. eigenvalues -- 0.45277 0.45832 0.46611 0.47812 0.48051 Alpha virt. eigenvalues -- 0.51084 0.51517 0.51872 0.53039 0.56101 Alpha virt. eigenvalues -- 0.56373 0.57612 0.57801 0.58560 0.59538 Alpha virt. eigenvalues -- 0.59613 0.59836 0.60227 0.60870 0.61867 Alpha virt. eigenvalues -- 0.61991 0.62498 0.62654 0.62882 0.64020 Alpha virt. eigenvalues -- 0.64365 0.65111 0.65378 0.66140 0.66224 Alpha virt. eigenvalues -- 0.66417 0.66687 0.67201 0.67504 0.67924 Alpha virt. eigenvalues -- 0.68849 0.68922 0.69730 0.69915 0.70885 Alpha virt. eigenvalues -- 0.71350 0.72712 0.72991 0.73097 0.73373 Alpha virt. eigenvalues -- 0.73900 0.74206 0.74315 0.74623 0.75775 Alpha virt. eigenvalues -- 0.76558 0.77784 0.78718 0.79836 0.80369 Alpha virt. eigenvalues -- 0.80517 0.81699 0.82490 0.82573 0.84003 Alpha virt. eigenvalues -- 0.84631 0.85244 0.86123 0.86526 0.86928 Alpha virt. eigenvalues -- 0.87124 0.87716 0.88086 0.88726 0.89208 Alpha virt. eigenvalues -- 0.89594 0.90363 0.90709 0.91036 0.91696 Alpha virt. eigenvalues -- 0.91970 0.92302 0.92382 0.93663 0.94183 Alpha virt. eigenvalues -- 0.94801 0.94885 0.95937 0.96165 0.96262 Alpha virt. eigenvalues -- 0.97085 0.97479 0.97980 0.98552 0.99433 Alpha virt. eigenvalues -- 1.00263 1.01145 1.01743 1.02900 1.03700 Alpha virt. eigenvalues -- 1.03740 1.04504 1.06074 1.06176 1.06747 Alpha virt. eigenvalues -- 1.07379 1.07818 1.08396 1.09886 1.10672 Alpha virt. eigenvalues -- 1.11940 1.12683 1.13011 1.15073 1.16708 Alpha virt. eigenvalues -- 1.17613 1.19434 1.20412 1.21292 1.21743 Alpha virt. eigenvalues -- 1.23068 1.23798 1.24539 1.24911 1.25804 Alpha virt. eigenvalues -- 1.26839 1.27457 1.29120 1.29828 1.30134 Alpha virt. eigenvalues -- 1.31037 1.31244 1.31849 1.33726 1.35272 Alpha virt. eigenvalues -- 1.35781 1.36764 1.37322 1.39013 1.39428 Alpha virt. eigenvalues -- 1.40394 1.40975 1.42650 1.43250 1.44168 Alpha virt. eigenvalues -- 1.44715 1.45268 1.45470 1.46005 1.46268 Alpha virt. eigenvalues -- 1.46427 1.47206 1.47797 1.48294 1.49630 Alpha virt. eigenvalues -- 1.50953 1.51331 1.51560 1.52735 1.53485 Alpha virt. eigenvalues -- 1.54120 1.55672 1.56473 1.57227 1.58421 Alpha virt. eigenvalues -- 1.59800 1.60015 1.60351 1.61454 1.62300 Alpha virt. eigenvalues -- 1.65266 1.66967 1.68745 1.70627 1.71323 Alpha virt. eigenvalues -- 1.72629 1.74069 1.75787 1.76816 1.78629 Alpha virt. eigenvalues -- 1.80271 1.81456 1.83275 1.83317 1.83612 Alpha virt. eigenvalues -- 1.84506 1.85256 1.85508 1.86541 1.87927 Alpha virt. eigenvalues -- 1.88471 1.88808 1.89250 1.89790 1.90102 Alpha virt. eigenvalues -- 1.90488 1.91371 1.93174 1.93853 1.94380 Alpha virt. eigenvalues -- 1.95356 1.96649 1.97273 1.98317 1.99626 Alpha virt. eigenvalues -- 1.99991 2.00563 2.00724 2.01380 2.01719 Alpha virt. eigenvalues -- 2.01958 2.02396 2.03552 2.04142 2.04856 Alpha virt. eigenvalues -- 2.05049 2.05948 2.06476 2.06963 2.08428 Alpha virt. eigenvalues -- 2.09032 2.09184 2.10540 2.12118 2.13494 Alpha virt. eigenvalues -- 2.13734 2.14483 2.14821 2.15013 2.16687 Alpha virt. eigenvalues -- 2.16989 2.17908 2.18878 2.19350 2.20453 Alpha virt. eigenvalues -- 2.20735 2.21384 2.23078 2.23820 2.24534 Alpha virt. eigenvalues -- 2.26252 2.26975 2.28987 2.30067 2.31042 Alpha virt. eigenvalues -- 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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 0.459323 -0.000000 0.001693 -0.000008 -0.000001 0.000000 44 H -0.000000 0.489668 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001693 -0.000000 0.527975 -0.000115 -0.003673 0.000013 46 H -0.000008 -0.000000 -0.000115 0.519384 0.000012 -0.003782 47 H -0.000001 0.000000 -0.003673 0.000012 0.508106 -0.000114 48 H 0.000000 0.000000 0.000013 -0.003782 -0.000114 0.509670 Mulliken charges: 1 1 S 0.281997 2 F -0.305171 3 F -0.304425 4 O -0.589541 5 N -0.275428 6 N -0.458633 7 N -0.327091 8 N -0.514163 9 N -0.518512 10 C 0.242959 11 C -0.132271 12 C -0.104423 13 C -0.007478 14 C -0.359316 15 C 0.047415 16 C 0.338033 17 C -0.151290 18 C 0.243128 19 C -0.245220 20 C -0.193639 21 C 0.261707 22 C -0.381942 23 C 0.367493 24 C 0.069079 25 C 0.202802 26 C -0.160047 27 C -0.150854 28 C -0.121306 29 C -0.116520 30 C 0.042748 31 C 0.267247 32 H 0.150986 33 H 0.188793 34 H 0.177103 35 H 0.152035 36 H 0.135175 37 H 0.138999 38 H 0.347744 39 H 0.159564 40 H 0.182411 41 H 0.167661 42 H 0.203461 43 H 0.202325 44 H 0.177537 45 H 0.157560 46 H 0.162811 47 H 0.174774 48 H 0.173725 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.281997 2 F -0.305171 3 F -0.304425 4 O -0.241796 5 N -0.275428 6 N -0.458633 7 N -0.327091 8 N -0.514163 9 N -0.518512 10 C 0.242959 11 C 0.018716 12 C 0.261474 13 C -0.007478 14 C 0.066893 15 C 0.047415 16 C 0.338033 17 C 0.008274 18 C 0.243128 19 C -0.062809 20 C -0.025978 21 C 0.465168 22 C -0.179617 23 C 0.367493 24 C 0.069079 25 C 0.380339 26 C -0.002487 27 C 0.011957 28 C 0.053467 29 C 0.057205 30 C 0.042748 31 C 0.267247 Electronic spatial extent (au): = 17328.0496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9639 Y= -3.3612 Z= 5.4567 Tot= 8.1064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.0663 YY= -189.4641 ZZ= -165.5140 XY= -5.2446 XZ= 26.2647 YZ= -6.6634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.0515 YY= 12.5507 ZZ= 36.5008 XY= -5.2446 XZ= 26.2647 YZ= -6.6634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -595.8351 YYY= 10.8647 ZZZ= -37.1794 XYY= 12.3397 XXY= -155.9723 XXZ= 229.5012 XZZ= -32.2543 YZZ= 15.2291 YYZ= -34.1175 XYZ= 20.2422 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25590.9922 YYYY= -2850.7065 ZZZZ= -1913.8638 XXXY= -693.9577 XXXZ= 1676.5501 YYYX= 397.2100 YYYZ= 89.6684 ZZZX= 49.6037 ZZZY= 174.9486 XXYY= -3867.4213 XXZZ= -3387.5405 YYZZ= -783.7974 XXYZ= 83.9799 YYXZ= 59.7454 ZZXY= -32.8044 N-N= 3.102899836471D+03 E-N=-1.040642216574D+04 KE= 1.781640620737D+03 ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Tue Jun 20 05:54:51 2023. Job cpu time: 2 days 10 hours 13 minutes 18.1 seconds. Elapsed time: 0 days 14 hours 34 minutes 17.0 seconds. File lengths (MBytes): RWF= 394 Int= 0 D2E= 0 Chk= 29 Scr= 1